Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_n-hexane.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_n-hexane.log Initial command: /opt/g16/l1.exe "/tmp/Gau-16241.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= 16243. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 25-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PBE1PBE/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, s olvent=n-hexane) ---------------------------------------------------------------------- 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=142,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=142/2; 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=142,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=142/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.73125 -1.74558 2.57182 F -3.56262 -1.03448 1.76601 F -7.00761 -1.07343 -1.39482 O -0.8603 0.24281 -1.27972 N -2.08362 2.02844 0.70254 N 1.53652 -1.04196 0.24496 N -1.77724 2.72629 -0.40997 N -3.46405 3.72786 0.70259 N 8.60048 1.02059 -1.66018 C -1.54378 -0.22829 -0.15141 C -0.89202 -1.58731 0.25351 C -1.39039 0.79408 0.99738 C -3.02618 -0.45635 -0.47003 C -0.79998 -2.52975 -0.94746 C 0.46681 -1.41469 0.87365 C -3.96185 -0.84711 0.48675 C -3.50547 -0.28704 -1.77019 C 2.6338 -0.98798 1.07204 C -5.30093 -1.06032 0.20855 C -4.8407 -0.49012 -2.10071 C -3.09333 2.63691 1.34652 C 2.383 -1.33556 2.37602 C -5.71991 -0.8735 -1.10028 C 3.92435 -0.56954 0.50743 C -2.63461 3.73343 -0.36419 C 5.11141 -0.62186 1.25029 C 3.97404 -0.10192 -0.81265 C 6.31347 -0.21366 0.69786 C 5.17237 0.30787 -1.37423 C 6.35242 0.25631 -0.62179 C 7.59219 0.67789 -1.19539 H -1.54658 -2.0294 1.01247 H -0.3264 1.01261 1.12216 H -1.79177 0.40413 1.93312 H -0.13166 -2.10637 -1.69844 H -1.7858 -2.68209 -1.39451 H -0.4073 -3.50078 -0.63461 H -1.01827 1.2044 -1.33569 H -2.79081 0.00469 -2.53176 H -5.9914 -1.36125 0.98712 H -5.20315 -0.35614 -3.11356 H -3.51422 2.25654 2.26718 H 3.06463 -1.36679 3.21373 H -2.65183 4.49747 -1.12894 H 5.10266 -0.99413 2.26994 H 3.05296 -0.06637 -1.38428 H 7.22902 -0.25856 1.27816 H 5.20401 0.67084 -2.39623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7502 estimate D2E/DX2 ! ! R2 R(1,22) 1.7131 estimate D2E/DX2 ! ! R3 R(2,16) 1.3531 estimate D2E/DX2 ! ! R4 R(3,23) 1.336 estimate D2E/DX2 ! ! R5 R(4,10) 1.4008 estimate D2E/DX2 ! ! R6 R(4,38) 0.9761 estimate D2E/DX2 ! ! R7 R(5,7) 1.3485 estimate D2E/DX2 ! ! R8 R(5,12) 1.4461 estimate D2E/DX2 ! ! R9 R(5,21) 1.3433 estimate D2E/DX2 ! ! R10 R(6,15) 1.2955 estimate D2E/DX2 ! ! R11 R(6,18) 1.3751 estimate D2E/DX2 ! ! R12 R(7,25) 1.3234 estimate D2E/DX2 ! ! R13 R(8,21) 1.3199 estimate D2E/DX2 ! ! R14 R(8,25) 1.3513 estimate D2E/DX2 ! ! R15 R(9,31) 1.1619 estimate D2E/DX2 ! ! R16 R(10,11) 1.5607 estimate D2E/DX2 ! ! R17 R(10,12) 1.5455 estimate D2E/DX2 ! ! R18 R(10,13) 1.5333 estimate D2E/DX2 ! ! R19 R(11,14) 1.5294 estimate D2E/DX2 ! ! R20 R(11,15) 1.5036 estimate D2E/DX2 ! ! R21 R(11,32) 1.0954 estimate D2E/DX2 ! ! R22 R(12,33) 1.0933 estimate D2E/DX2 ! ! R23 R(12,34) 1.0903 estimate D2E/DX2 ! ! R24 R(13,16) 1.3941 estimate D2E/DX2 ! ! R25 R(13,17) 1.396 estimate D2E/DX2 ! ! R26 R(14,35) 1.0908 estimate D2E/DX2 ! ! R27 R(14,36) 1.0931 estimate D2E/DX2 ! ! R28 R(14,37) 1.0931 estimate D2E/DX2 ! ! R29 R(16,19) 1.3842 estimate D2E/DX2 ! ! R30 R(17,20) 1.3904 estimate D2E/DX2 ! ! R31 R(17,39) 1.0844 estimate D2E/DX2 ! ! R32 R(18,22) 1.3726 estimate D2E/DX2 ! ! R33 R(18,24) 1.4695 estimate D2E/DX2 ! ! R34 R(19,23) 1.3869 estimate D2E/DX2 ! ! R35 R(19,40) 1.0833 estimate D2E/DX2 ! ! R36 R(20,23) 1.3859 estimate D2E/DX2 ! ! R37 R(20,41) 1.0841 estimate D2E/DX2 ! ! R38 R(21,42) 1.0814 estimate D2E/DX2 ! ! R39 R(22,43) 1.0804 estimate D2E/DX2 ! ! R40 R(24,26) 1.4013 estimate D2E/DX2 ! ! R41 R(24,27) 1.4013 estimate D2E/DX2 ! ! R42 R(25,44) 1.0812 estimate D2E/DX2 ! ! R43 R(26,28) 1.3845 estimate D2E/DX2 ! ! R44 R(26,45) 1.0855 estimate D2E/DX2 ! ! R45 R(27,29) 1.3854 estimate D2E/DX2 ! ! R46 R(27,46) 1.0846 estimate D2E/DX2 ! ! R47 R(28,30) 1.4014 estimate D2E/DX2 ! ! R48 R(28,47) 1.0849 estimate D2E/DX2 ! ! R49 R(29,30) 1.4005 estimate D2E/DX2 ! ! R50 R(29,48) 1.085 estimate D2E/DX2 ! ! R51 R(30,31) 1.4296 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.3999 estimate D2E/DX2 ! ! A2 A(10,4,38) 107.3701 estimate D2E/DX2 ! ! A3 A(7,5,12) 120.067 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.3824 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.4839 estimate D2E/DX2 ! ! A6 A(15,6,18) 112.2272 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.5962 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.4823 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.3423 estimate D2E/DX2 ! ! A10 A(4,10,12) 109.1376 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.7547 estimate D2E/DX2 ! ! A12 A(11,10,12) 109.9834 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.156 estimate D2E/DX2 ! ! A14 A(12,10,13) 110.4147 estimate D2E/DX2 ! ! A15 A(10,11,14) 110.9777 estimate D2E/DX2 ! ! A16 A(10,11,15) 112.609 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.3595 estimate D2E/DX2 ! ! A18 A(14,11,15) 109.891 estimate D2E/DX2 ! ! A19 A(14,11,32) 109.3501 estimate D2E/DX2 ! ! A20 A(15,11,32) 107.4929 estimate D2E/DX2 ! ! A21 A(5,12,10) 111.4405 estimate D2E/DX2 ! ! A22 A(5,12,33) 108.6128 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.6856 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.2786 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.3963 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.3777 estimate D2E/DX2 ! ! A27 A(10,13,16) 123.2257 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.4927 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.2794 estimate D2E/DX2 ! ! A30 A(11,14,35) 109.7744 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.6559 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.1375 estimate D2E/DX2 ! ! A33 A(35,14,36) 108.9704 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.7665 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.494 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.6082 estimate D2E/DX2 ! ! A37 A(1,15,11) 120.9982 estimate D2E/DX2 ! ! A38 A(6,15,11) 125.3856 estimate D2E/DX2 ! ! A39 A(2,16,13) 119.3156 estimate D2E/DX2 ! ! A40 A(2,16,19) 117.0073 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.6771 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.2338 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.4168 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.3473 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.5593 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.7421 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.6971 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.4627 estimate D2E/DX2 ! ! A49 A(16,19,40) 120.9946 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.5427 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.5547 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.6755 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.7699 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.5861 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.7767 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.6365 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.204 estimate D2E/DX2 ! ! A58 A(1,22,43) 120.8473 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.9478 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.6247 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.5835 estimate D2E/DX2 ! ! A62 A(19,23,20) 121.7916 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.9813 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.2162 estimate D2E/DX2 ! ! A65 A(26,24,27) 118.8025 estimate D2E/DX2 ! ! A66 A(7,25,8) 114.9498 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.5762 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.4731 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.8612 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.2597 estimate D2E/DX2 ! ! A71 A(28,26,45) 118.8766 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.746 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.5086 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.7453 estimate D2E/DX2 ! ! A75 A(26,28,30) 119.9178 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.4695 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.6122 estimate D2E/DX2 ! ! A78 A(27,29,30) 120.0106 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.3975 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.5919 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.661 estimate D2E/DX2 ! ! A82 A(28,30,31) 120.0543 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.2845 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9259 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9746 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.3624 estimate D2E/DX2 ! ! D2 D(22,1,15,11) 179.3888 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.2894 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 179.402 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -159.1476 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -39.9822 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 81.7767 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 177.5337 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 0.2007 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -57.6124 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 61.5844 estimate D2E/DX2 ! ! D12 D(7,5,12,34) 179.9348 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 119.0792 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -121.724 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -3.3736 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -0.5129 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 179.7812 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -177.4779 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 2.8162 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.3258 estimate D2E/DX2 ! ! D21 D(18,6,15,11) -179.3022 estimate D2E/DX2 ! ! D22 D(15,6,18,22) 0.0961 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.4901 estimate D2E/DX2 ! ! D24 D(5,7,25,8) 0.1708 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.8334 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 0.5705 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.7377 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.4661 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.8786 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -50.9618 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 72.7068 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -169.8031 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -169.5827 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -45.914 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 71.5761 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 69.1363 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -167.1951 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -49.705 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 67.4489 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -51.9466 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -172.2587 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -175.0399 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 65.5646 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -54.7476 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -54.5154 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -173.9109 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 65.7769 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -176.0443 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 4.5098 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 65.9804 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -113.4656 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -55.0382 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 125.5158 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 64.2407 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -56.0718 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -176.026 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -60.9694 estimate D2E/DX2 ! ! D58 D(15,11,14,36) 178.718 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 58.7638 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.7351 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 60.9523 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -59.0019 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 110.8369 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -70.2573 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -124.8935 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 54.0123 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -5.9808 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 172.925 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.2607 estimate D2E/DX2 ! ! D70 D(10,13,16,19) -179.7541 estimate D2E/DX2 ! ! D71 D(17,13,16,2) 179.7283 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.2865 estimate D2E/DX2 ! ! D73 D(10,13,17,20) 179.6953 estimate D2E/DX2 ! ! D74 D(10,13,17,39) 0.2306 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.2121 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.2526 estimate D2E/DX2 ! ! D77 D(2,16,19,23) -179.8771 estimate D2E/DX2 ! ! D78 D(2,16,19,40) 0.1424 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.1374 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.8431 estimate D2E/DX2 ! ! D81 D(13,17,20,23) 0.0024 estimate D2E/DX2 ! ! D82 D(13,17,20,41) -179.9922 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.4517 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.5429 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.1783 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -179.4811 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.7257 estimate D2E/DX2 ! ! D88 D(24,18,22,43) 0.0663 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -173.2937 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 6.7837 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 7.1757 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -172.7468 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.9766 estimate D2E/DX2 ! ! D94 D(16,19,23,20) 0.0986 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.043 estimate D2E/DX2 ! ! D96 D(40,19,23,20) -179.921 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.9576 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.1655 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0476 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.8292 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.5834 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 1.0004 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.3394 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -179.0767 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.629 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.2648 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.2961 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.8102 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.1498 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.8892 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 179.2743 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.4651 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.0641 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.8765 estimate D2E/DX2 ! ! D115 D(46,27,29,30) 179.9554 estimate D2E/DX2 ! ! D116 D(46,27,29,48) 0.0149 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.0878 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.966 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.6539 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.2244 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.1303 estimate D2E/DX2 ! ! D122 D(27,29,30,31) -179.9917 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.9286 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0507 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.731246 -1.745583 2.571820 2 9 0 -3.562621 -1.034475 1.766009 3 9 0 -7.007612 -1.073425 -1.394824 4 8 0 -0.860301 0.242808 -1.279720 5 7 0 -2.083620 2.028444 0.702539 6 7 0 1.536522 -1.041959 0.244964 7 7 0 -1.777235 2.726292 -0.409972 8 7 0 -3.464052 3.727863 0.702588 9 7 0 8.600484 1.020586 -1.660175 10 6 0 -1.543778 -0.228291 -0.151408 11 6 0 -0.892024 -1.587310 0.253505 12 6 0 -1.390390 0.794076 0.997383 13 6 0 -3.026183 -0.456353 -0.470034 14 6 0 -0.799983 -2.529751 -0.947458 15 6 0 0.466813 -1.414686 0.873645 16 6 0 -3.961850 -0.847106 0.486751 17 6 0 -3.505471 -0.287038 -1.770189 18 6 0 2.633801 -0.987979 1.072038 19 6 0 -5.300933 -1.060319 0.208549 20 6 0 -4.840701 -0.490122 -2.100710 21 6 0 -3.093332 2.636910 1.346522 22 6 0 2.382996 -1.335563 2.376019 23 6 0 -5.719905 -0.873500 -1.100281 24 6 0 3.924346 -0.569540 0.507433 25 6 0 -2.634608 3.733429 -0.364187 26 6 0 5.111412 -0.621863 1.250291 27 6 0 3.974042 -0.101922 -0.812647 28 6 0 6.313472 -0.213656 0.697860 29 6 0 5.172373 0.307866 -1.374226 30 6 0 6.352416 0.256314 -0.621792 31 6 0 7.592194 0.677887 -1.195392 32 1 0 -1.546577 -2.029404 1.012470 33 1 0 -0.326404 1.012607 1.122157 34 1 0 -1.791772 0.404129 1.933121 35 1 0 -0.131662 -2.106373 -1.698435 36 1 0 -1.785798 -2.682094 -1.394505 37 1 0 -0.407302 -3.500779 -0.634614 38 1 0 -1.018273 1.204397 -1.335693 39 1 0 -2.790811 0.004689 -2.531756 40 1 0 -5.991404 -1.361254 0.987120 41 1 0 -5.203145 -0.356135 -3.113558 42 1 0 -3.514218 2.256538 2.267178 43 1 0 3.064627 -1.366792 3.213727 44 1 0 -2.651826 4.497473 -1.128943 45 1 0 5.102657 -0.994127 2.269945 46 1 0 3.052957 -0.066371 -1.384279 47 1 0 7.229019 -0.258557 1.278163 48 1 0 5.204011 0.670835 -2.396225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426319 0.000000 3 F 8.722155 4.675505 0.000000 4 O 4.617476 4.267370 6.287698 0.000000 5 N 5.065665 3.563690 6.185970 2.935022 0.000000 6 N 2.560823 5.321174 8.700122 3.117699 4.768876 7 N 5.931376 4.697432 6.539467 2.786561 1.348534 8 N 7.145150 4.880619 6.325213 4.780656 2.189433 9 N 9.353415 12.802466 15.750173 9.500323 10.988552 10 C 3.859259 2.898646 5.666905 1.400772 2.472551 11 C 2.834544 3.118555 6.354643 2.387701 3.833433 12 C 3.664704 2.941593 6.384622 2.402101 1.446086 13 C 5.003325 2.371050 4.133738 2.415670 2.904749 14 C 3.917257 4.151015 6.391845 2.793048 5.014714 15 C 1.750205 4.144540 7.818532 3.024153 4.288255 16 C 5.213437 1.353142 3.587229 3.732015 3.441381 17 C 6.239404 3.614779 3.608919 2.741937 3.673895 18 C 2.538312 6.235335 9.952364 4.387978 5.611542 19 C 6.514739 2.334112 2.341737 4.861306 4.487269 20 C 7.379384 4.108689 2.352450 4.129745 4.669355 21 C 5.944325 3.724952 6.050054 4.197058 1.343303 22 C 1.713106 5.984407 10.122820 5.135626 5.836757 23 C 7.474102 3.591017 1.336007 4.989398 4.989389 24 C 3.980032 7.606238 11.107663 5.171718 6.548530 25 C 7.068853 5.303947 6.579607 4.021293 2.085298 26 C 4.711161 8.699141 12.412545 6.542933 7.687174 27 C 4.967088 8.020001 11.039904 4.869073 6.597690 28 C 6.084388 9.967542 13.511840 7.455347 8.691271 29 C 6.285821 9.378863 12.258076 6.033765 7.740980 30 C 6.767888 10.279868 13.448276 7.242675 8.721296 31 C 8.193760 11.667561 14.705822 8.464105 9.952262 32 H 2.774996 2.371105 6.044159 3.299706 4.104949 33 H 3.290556 3.883065 7.438095 2.578110 2.072634 34 H 3.375621 2.287666 6.361083 3.349031 2.058618 35 H 4.371482 4.992276 6.959731 2.494973 5.164448 36 H 4.790021 3.982537 5.463987 3.069979 5.164829 37 H 3.828606 4.669227 7.073476 3.825678 5.930458 38 H 5.199217 4.594215 6.408132 0.976085 2.443032 39 H 6.443200 4.488467 4.498484 2.313258 3.880254 40 H 6.917587 2.571466 2.605606 5.834363 5.180909 41 H 8.334932 5.192460 2.593194 4.752051 5.475422 42 H 5.842409 3.329306 6.058276 4.866094 2.132307 43 H 2.449529 6.791667 11.080379 6.179558 6.658689 44 H 8.007282 6.309734 7.076614 4.618925 3.126226 45 H 4.445790 8.680013 12.652882 7.048900 7.952061 46 H 4.884753 7.391036 10.110851 3.926845 5.926844 47 H 6.790129 10.830491 14.508292 8.498896 9.606610 48 H 7.108177 9.853228 12.376146 6.181074 8.034613 6 7 8 9 10 6 N 0.000000 7 N 5.060597 0.000000 8 N 6.925775 2.255280 0.000000 9 N 7.601527 10.591010 12.588289 0.000000 10 C 3.210516 2.975049 4.479723 10.331608 0.000000 11 C 2.489039 4.453197 5.921830 10.028509 1.560663 12 C 3.536096 2.421519 3.604731 10.340768 1.545472 13 C 4.655366 3.419460 4.367429 11.780372 1.533316 14 C 3.015734 5.373072 6.998403 10.073810 2.546300 15 C 1.295547 4.881713 6.475088 8.860440 2.549655 16 C 5.507134 4.283203 4.607030 12.880598 2.576286 17 C 5.482011 3.730569 4.715482 12.176869 2.544041 18 C 1.375131 5.953940 7.717478 6.862990 4.418836 19 C 6.837577 5.209361 5.152174 14.179975 3.864978 20 C 6.817308 4.752761 5.248337 13.532988 3.839015 21 C 6.015235 2.196673 1.319948 12.181874 3.585288 22 C 2.311735 6.447320 7.913699 7.778140 4.799322 23 C 7.381991 5.383277 5.432472 14.455953 4.330900 24 C 2.448218 6.649223 8.549514 5.393820 5.518234 25 C 6.369750 1.323446 1.351302 11.630408 4.114658 26 C 3.737245 7.837096 9.631131 4.831364 6.812578 27 C 2.818460 6.421692 8.502260 4.835524 5.558736 28 C 4.869338 8.679293 10.542086 3.509146 7.903028 29 C 4.202763 7.421295 9.518265 3.513073 6.847586 30 C 5.062570 8.499228 10.496127 2.591556 7.925023 31 C 6.457837 9.622840 11.625199 1.161944 9.239970 32 H 3.327103 4.969224 6.076089 10.927411 2.144441 33 H 2.908815 2.718280 4.170550 9.350442 2.154947 34 H 4.002323 3.298899 3.918921 11.013209 2.192423 35 H 2.773556 5.265235 7.134987 9.275220 2.813282 36 H 4.051631 5.497274 6.949956 11.029745 2.761343 37 H 3.255442 6.379937 7.961476 10.130880 3.497748 38 H 3.751209 1.936271 4.062549 9.625984 1.931652 39 H 5.247043 3.596724 4.977576 11.469669 2.697300 40 H 7.571157 6.034825 5.689251 15.020137 4.728766 41 H 7.561292 5.342995 5.853756 13.948041 4.709739 42 H 6.362343 3.225664 2.148315 12.795221 3.988304 43 H 3.354724 7.302613 8.653611 7.752432 5.818738 44 H 7.079208 2.102121 2.146280 11.789208 4.951383 45 H 4.101238 8.267792 9.906680 5.633800 7.115093 46 H 2.430181 5.663832 7.824489 5.659739 4.761949 47 H 5.838299 9.636998 11.426487 3.485822 8.888563 48 H 4.833220 7.543733 9.699659 3.492868 7.168004 11 12 13 14 15 11 C 0.000000 12 C 2.544155 0.000000 13 C 2.521350 2.528380 0.000000 14 C 1.529372 3.896000 3.079428 0.000000 15 C 1.503599 2.888450 3.863275 2.482853 0.000000 16 C 3.166408 3.092997 1.394130 3.858193 4.481617 17 C 3.551922 3.647167 1.395990 3.609198 4.903110 18 C 3.668874 4.401750 5.890334 4.271569 2.217493 19 C 4.440520 4.399248 2.449436 4.873821 5.816771 20 C 4.726330 4.811652 2.439820 4.670918 6.153967 21 C 4.887175 2.533367 3.587849 6.100507 5.414210 22 C 3.910780 4.546916 6.175131 4.754255 2.436215 23 C 5.064652 5.091729 2.797742 5.193472 6.516498 24 C 4.929275 5.508713 7.019837 5.317746 3.578116 25 C 5.632797 3.470122 4.209371 6.552364 6.136296 26 C 6.161730 6.659000 8.319096 6.588985 4.726810 27 C 5.198236 5.732029 7.017560 5.357597 4.107017 28 C 7.348711 7.775264 9.415521 7.659805 5.971331 29 C 6.558819 6.995055 8.283593 6.625952 5.492031 30 C 7.526420 7.928553 9.406862 7.682775 6.298325 31 C 8.900133 9.247085 10.703391 8.987716 7.709139 32 H 1.095406 2.827837 2.619454 2.156170 2.109713 33 H 2.798937 1.093339 3.461462 4.129877 2.565678 34 H 2.756172 1.090308 2.835375 4.229543 3.087359 35 H 2.158158 4.155049 3.551026 1.090811 2.729872 36 H 2.171018 4.238070 2.710558 1.093111 3.438762 37 H 2.164503 4.698474 4.019223 1.093145 2.718585 38 H 3.214828 2.397932 2.745753 3.760617 3.734468 39 H 3.727939 3.878032 2.125713 3.591209 4.921737 40 H 5.156837 5.080835 3.425592 5.662052 6.459435 41 H 5.607020 5.723628 3.425993 5.366976 7.011900 42 H 5.070103 2.874338 3.884622 6.372560 5.591818 43 H 4.946375 5.424823 7.176138 5.796822 3.496701 44 H 6.483259 4.452823 5.011457 7.269397 6.977814 45 H 6.352487 6.853958 8.595041 6.895722 4.859791 46 H 4.534145 5.114295 6.159860 4.593931 3.688403 47 H 8.292578 8.687985 10.405022 8.635774 6.872241 48 H 7.020109 7.417404 8.527418 6.956337 6.122295 16 17 18 19 20 16 C 0.000000 17 C 2.369754 0.000000 18 C 6.623067 6.801488 0.000000 19 C 1.384196 2.781556 7.981908 0.000000 20 C 2.755861 1.390441 8.135255 2.422729 0.000000 21 C 3.692140 4.293392 6.783451 4.453986 4.971422 22 C 6.638147 7.277671 1.372619 7.988520 8.540355 23 C 2.368570 2.386720 8.632293 1.386894 1.385942 24 C 7.891106 7.776217 1.469482 9.243158 9.145205 25 C 4.844272 4.347344 7.218765 5.515191 5.071562 26 C 9.108118 9.137072 2.510851 10.473509 10.501958 27 C 8.076021 7.542829 2.476566 9.380113 8.916810 28 C 10.296993 10.124638 3.778831 11.655499 11.503217 29 C 9.393148 8.707220 3.756031 10.680227 10.071058 30 C 10.432185 9.939416 4.271466 11.756850 11.315045 31 C 11.775022 11.154355 5.701053 13.085302 12.520412 32 H 2.740028 3.823126 4.308558 3.959874 4.786704 33 H 4.132643 4.490124 3.573188 5.466044 5.746646 34 H 2.892545 4.138717 4.718594 4.175281 5.134924 35 H 4.585971 3.833760 4.071131 5.608224 4.994911 36 H 3.411965 2.972323 5.337295 4.190001 3.825689 37 H 4.575396 4.606117 4.298271 5.533027 5.555945 38 H 4.024253 2.932460 4.892987 5.084761 4.250600 39 H 3.347876 1.084356 6.587802 3.865776 2.152368 40 H 2.152628 3.864784 8.633696 1.083275 3.408472 41 H 3.839803 2.165990 8.907085 3.397327 1.084057 42 H 3.605954 4.771812 7.053608 4.293232 5.327489 43 H 7.554988 8.316939 2.217192 8.894246 9.565877 44 H 5.735081 4.902188 7.929209 6.300453 5.532776 45 H 9.239409 9.535330 2.744134 10.606056 10.873225 46 H 7.301905 6.573477 2.656792 8.562273 7.937422 47 H 11.234245 11.158967 4.657314 12.601055 12.535890 48 H 9.727729 8.784334 4.624553 10.960638 10.115898 21 22 23 24 25 21 C 0.000000 22 C 6.843287 0.000000 23 C 5.020828 8.829222 0.000000 24 C 7.761005 2.540505 9.782061 0.000000 25 C 2.083100 7.640665 5.593272 7.892727 0.000000 26 C 8.828742 3.036591 11.086295 1.401321 9.031940 27 C 7.881052 3.771059 9.728858 1.401338 7.654103 28 C 9.850607 4.418544 12.184862 2.422981 9.837457 29 C 9.008263 4.954374 10.959580 2.422407 8.585081 30 C 9.937990 5.222762 12.134511 2.802268 9.639673 31 C 11.157041 6.629080 13.402531 4.231879 10.705826 32 H 4.927325 4.216898 4.818350 5.684828 6.024055 33 H 3.216301 3.798279 6.130782 4.577112 3.865216 34 H 2.650183 4.544378 5.124850 5.971149 4.131856 35 H 6.367259 4.849621 5.753801 4.866098 6.492168 36 H 6.124923 5.780038 4.339905 6.378558 6.552936 37 H 6.986479 4.640887 5.945014 5.353467 7.574153 38 H 3.681337 5.638868 5.145718 5.565379 3.154737 39 H 4.696929 7.256088 3.376378 7.393223 4.315815 40 H 4.951091 8.488832 2.160754 9.958866 6.248992 41 H 5.770784 9.415109 2.141960 9.821823 5.557064 42 H 1.081404 6.905952 5.099213 8.149580 3.143088 43 H 7.578690 1.080440 9.799082 2.949365 8.443637 44 H 3.128026 8.465134 6.185570 8.461583 1.081162 45 H 9.011735 2.743061 11.335820 2.162207 9.442124 46 H 7.248577 4.024865 8.814489 2.142679 6.915740 47 H 10.720976 5.084208 13.179901 3.407580 10.766820 48 H 9.312331 5.895598 11.108392 3.406949 8.657517 26 27 28 29 30 26 C 0.000000 27 C 2.412398 0.000000 28 C 1.384471 2.786943 0.000000 29 C 2.784996 1.385386 2.422320 0.000000 30 C 2.411634 2.412762 1.401381 1.400470 0.000000 31 C 3.718198 3.720970 2.452424 2.454472 1.429612 32 H 6.809299 6.125641 8.073183 7.503562 8.383878 33 H 5.679591 4.845563 6.765479 6.079896 6.944060 34 H 7.012337 6.406242 8.222074 7.710196 8.536816 35 H 6.195852 4.653950 7.131925 5.836647 6.984606 36 H 7.668833 6.338107 8.721775 7.573402 8.686878 37 H 6.503632 5.547982 7.599307 6.795997 7.733673 38 H 6.898955 5.186835 7.739554 6.255346 7.465626 39 H 8.783028 6.980683 9.662612 8.052583 9.343975 40 H 11.130520 10.204665 12.361660 11.532209 12.552889 41 H 11.202851 9.464649 12.131763 10.541231 11.837017 42 H 9.149904 8.433368 10.254175 9.618420 10.473658 43 H 2.932461 4.317247 4.267822 5.319435 5.306151 44 H 9.598761 8.071964 10.291186 8.878686 9.965992 45 H 1.085519 3.401790 2.132290 3.870404 3.389343 46 H 3.389213 1.084631 3.871428 2.152226 3.401756 47 H 2.148727 3.871808 1.084894 3.403791 2.154844 48 H 3.869977 2.148883 3.403908 1.085002 2.153897 31 32 33 34 35 31 C 0.000000 32 H 9.783722 0.000000 33 H 8.257558 3.279434 0.000000 34 H 9.895522 2.613389 1.781912 0.000000 35 H 8.225759 3.058907 4.209715 4.716650 0.000000 36 H 9.963727 2.505346 4.702577 4.538491 1.777637 37 H 9.042547 2.485111 4.843908 4.874251 1.775404 38 H 8.627690 4.031184 2.560565 3.453096 3.446572 39 H 10.490274 4.271673 4.521093 4.592685 3.496009 40 H 13.908112 4.494836 6.143751 4.652785 6.488758 41 H 12.979571 5.761460 6.602828 6.138765 5.548499 42 H 11.740269 4.880082 3.608406 2.551438 6.797262 43 H 6.642282 5.152455 4.640614 5.325479 5.906994 44 H 10.933142 6.957539 4.755978 5.183763 7.091285 45 H 4.582792 6.845828 5.900771 7.042849 6.662074 46 H 4.603724 5.545594 4.343558 5.890493 3.795010 47 H 2.669700 8.956427 7.663199 9.068781 8.151944 48 H 2.673101 8.030002 6.563635 8.231364 6.055510 36 37 38 39 40 36 H 0.000000 37 H 1.774241 0.000000 38 H 3.961990 4.796194 0.000000 39 H 3.085805 4.644197 2.451888 0.000000 40 H 5.010377 6.195949 6.058883 4.948948 0.000000 41 H 4.476996 6.247724 4.807205 2.507597 4.295018 42 H 6.386348 7.156817 4.507485 5.350132 4.567649 43 H 6.818537 5.605169 6.631614 8.317313 9.325744 44 H 7.236485 8.321916 3.681792 4.708748 7.067898 45 H 7.982997 6.714121 7.436391 9.293051 11.174015 46 H 5.500515 4.932601 4.265223 5.955785 9.439318 47 H 9.709975 8.513760 8.774412 10.722955 13.269523 48 H 7.816841 7.210580 6.334527 8.023671 11.870709 41 42 43 44 45 41 H 0.000000 42 H 6.215372 0.000000 43 H 10.460020 7.570051 0.000000 44 H 5.831418 4.159224 9.269640 0.000000 45 H 11.644685 9.209634 2.276658 10.091686 0.000000 46 H 8.440236 7.864911 4.778377 7.310159 4.291311 47 H 13.185425 11.077951 4.724061 11.226980 2.458884 48 H 10.482277 10.013456 6.340382 8.829685 4.955352 46 47 48 46 H 0.000000 47 H 4.956312 0.000000 48 H 2.488883 4.297157 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757361 0.0630530 0.0599722 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3099.0067272487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74032448 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08957 -24.82042 -24.80793 -19.23102 -14.50861 Alpha occ. eigenvalues -- -14.44347 -14.41370 -14.40406 -14.40177 -10.34361 Alpha occ. eigenvalues -- -10.33919 -10.32813 -10.31943 -10.31486 -10.29775 Alpha occ. eigenvalues -- -10.29572 -10.29246 -10.28809 -10.28466 -10.28024 Alpha occ. eigenvalues -- -10.27490 -10.27203 -10.26756 -10.26566 -10.26494 Alpha occ. eigenvalues -- -10.26157 -10.26137 -10.26063 -10.25515 -10.25469 Alpha occ. eigenvalues -- -10.22969 -8.05817 -5.99510 -5.99154 -5.98888 Alpha occ. eigenvalues -- -1.27675 -1.26942 -1.13371 -1.07192 -1.01321 Alpha occ. eigenvalues -- -0.95019 -0.93608 -0.91088 -0.90729 -0.88642 Alpha occ. eigenvalues -- -0.85652 -0.84001 -0.82690 -0.80099 -0.79376 Alpha occ. eigenvalues -- -0.79232 -0.77434 -0.75616 -0.69941 -0.68195 Alpha occ. eigenvalues -- -0.66513 -0.66428 -0.66305 -0.65020 -0.63158 Alpha occ. eigenvalues -- -0.62506 -0.61289 -0.59092 -0.58043 -0.57074 Alpha occ. eigenvalues -- -0.56496 -0.56032 -0.54343 -0.53947 -0.52077 Alpha occ. eigenvalues -- -0.51745 -0.50831 -0.49980 -0.49504 -0.48988 Alpha occ. eigenvalues -- -0.48521 -0.47821 -0.47065 -0.46729 -0.46175 Alpha occ. eigenvalues -- -0.45748 -0.45426 -0.45169 -0.44858 -0.44315 Alpha occ. eigenvalues -- -0.43284 -0.42179 -0.41833 -0.41038 -0.40680 Alpha occ. eigenvalues -- -0.39468 -0.39082 -0.38757 -0.38133 -0.37977 Alpha occ. eigenvalues -- -0.37713 -0.37697 -0.37276 -0.36623 -0.36319 Alpha occ. eigenvalues -- -0.34485 -0.34210 -0.32027 -0.31504 -0.30872 Alpha occ. eigenvalues -- -0.30612 -0.29819 -0.29141 -0.28789 -0.28478 Alpha occ. eigenvalues -- -0.27955 -0.26464 -0.24315 Alpha virt. eigenvalues -- -0.06338 -0.03051 -0.01655 -0.01311 -0.00576 Alpha virt. eigenvalues -- -0.00056 0.01080 0.04048 0.04256 0.04735 Alpha virt. eigenvalues -- 0.08112 0.08630 0.10009 0.10861 0.11347 Alpha virt. eigenvalues -- 0.12253 0.12731 0.13002 0.13843 0.14682 Alpha virt. eigenvalues -- 0.14782 0.15178 0.15485 0.15719 0.16953 Alpha virt. eigenvalues -- 0.17269 0.17501 0.17803 0.18592 0.18791 Alpha virt. eigenvalues -- 0.19123 0.19905 0.20332 0.21120 0.21472 Alpha virt. eigenvalues -- 0.21925 0.22228 0.22787 0.23862 0.24568 Alpha virt. eigenvalues -- 0.25255 0.25556 0.26181 0.27171 0.27880 Alpha virt. eigenvalues -- 0.29264 0.30212 0.30475 0.31127 0.32402 Alpha virt. eigenvalues -- 0.33402 0.33774 0.34699 0.35665 0.36934 Alpha virt. eigenvalues -- 0.37788 0.38408 0.39028 0.40421 0.41353 Alpha virt. eigenvalues -- 0.43768 0.44140 0.45189 0.45458 0.48511 Alpha virt. eigenvalues -- 0.49163 0.50400 0.50962 0.51375 0.52173 Alpha virt. eigenvalues -- 0.52465 0.52975 0.53303 0.53985 0.54616 Alpha virt. eigenvalues -- 0.54679 0.55050 0.55334 0.55524 0.56883 Alpha virt. eigenvalues -- 0.57480 0.57860 0.58122 0.58702 0.58932 Alpha virt. eigenvalues -- 0.59174 0.59694 0.59907 0.60387 0.61158 Alpha virt. eigenvalues -- 0.61337 0.61676 0.62393 0.62785 0.63353 Alpha virt. eigenvalues -- 0.64410 0.65199 0.65778 0.66180 0.66342 Alpha virt. eigenvalues -- 0.66759 0.67125 0.67260 0.67612 0.68332 Alpha virt. eigenvalues -- 0.69113 0.70591 0.71685 0.72059 0.73133 Alpha virt. eigenvalues -- 0.73910 0.74162 0.75157 0.75417 0.76164 Alpha virt. eigenvalues -- 0.77343 0.77835 0.78772 0.79020 0.79461 Alpha virt. eigenvalues -- 0.79735 0.80259 0.80472 0.81158 0.81660 Alpha virt. eigenvalues -- 0.82426 0.82923 0.83110 0.83451 0.83981 Alpha virt. eigenvalues -- 0.84404 0.85053 0.85786 0.86349 0.86763 Alpha virt. eigenvalues -- 0.87569 0.88163 0.88456 0.88867 0.89181 Alpha virt. eigenvalues -- 0.89481 0.90221 0.90724 0.91175 0.91851 Alpha virt. eigenvalues -- 0.93079 0.94252 0.94657 0.95481 0.95983 Alpha virt. eigenvalues -- 0.96103 0.96642 0.98138 0.98789 0.99284 Alpha virt. eigenvalues -- 0.99976 1.00418 1.00916 1.02408 1.03069 Alpha virt. eigenvalues -- 1.04367 1.05574 1.05909 1.07950 1.09642 Alpha virt. eigenvalues -- 1.11147 1.12577 1.13390 1.14189 1.14586 Alpha virt. eigenvalues -- 1.15771 1.16176 1.17265 1.17631 1.18502 Alpha virt. eigenvalues -- 1.19247 1.19833 1.21721 1.22446 1.22637 Alpha virt. eigenvalues -- 1.23370 1.23789 1.25652 1.26146 1.28094 Alpha virt. eigenvalues -- 1.28821 1.29050 1.30441 1.31374 1.32085 Alpha virt. eigenvalues -- 1.33173 1.33423 1.34768 1.35567 1.36398 Alpha virt. eigenvalues -- 1.37197 1.37544 1.37797 1.38232 1.38495 Alpha virt. eigenvalues -- 1.38847 1.39392 1.39960 1.40512 1.41916 Alpha virt. eigenvalues -- 1.43476 1.43627 1.44124 1.45005 1.45809 Alpha virt. eigenvalues -- 1.47077 1.48019 1.49104 1.49978 1.50584 Alpha virt. eigenvalues -- 1.52200 1.52209 1.53314 1.54011 1.55523 Alpha virt. eigenvalues -- 1.57466 1.59106 1.60344 1.63265 1.63660 Alpha virt. eigenvalues -- 1.65250 1.66063 1.68389 1.69393 1.71005 Alpha virt. eigenvalues -- 1.72411 1.73929 1.75310 1.76063 1.76080 Alpha virt. eigenvalues -- 1.76999 1.77525 1.78142 1.78889 1.80275 Alpha virt. eigenvalues -- 1.80824 1.81004 1.81545 1.82032 1.82476 Alpha virt. eigenvalues -- 1.82511 1.83613 1.85340 1.86136 1.86749 Alpha virt. eigenvalues -- 1.87718 1.89042 1.89892 1.90493 1.91722 Alpha virt. eigenvalues -- 1.92045 1.92683 1.93265 1.93868 1.94084 Alpha virt. eigenvalues -- 1.94542 1.94707 1.95653 1.96407 1.97209 Alpha virt. eigenvalues -- 1.97536 1.98525 1.98627 1.98905 2.00621 Alpha virt. eigenvalues -- 2.01362 2.01481 2.03506 2.04344 2.05750 Alpha virt. eigenvalues -- 2.06030 2.06819 2.06843 2.07516 2.09056 Alpha virt. eigenvalues -- 2.09278 2.10406 2.11224 2.11815 2.12754 Alpha virt. eigenvalues -- 2.13016 2.13513 2.15085 2.15857 2.16962 Alpha virt. eigenvalues -- 2.18301 2.19156 2.20914 2.22159 2.22912 Alpha virt. eigenvalues -- 2.23603 2.24704 2.25294 2.26213 2.26643 Alpha virt. eigenvalues -- 2.27652 2.28062 2.28541 2.29230 2.30310 Alpha virt. eigenvalues -- 2.30546 2.31547 2.31699 2.32873 2.33733 Alpha virt. eigenvalues -- 2.35444 2.35864 2.36430 2.37680 2.38526 Alpha virt. eigenvalues -- 2.39459 2.40448 2.40656 2.41588 2.42109 Alpha virt. eigenvalues -- 2.42926 2.44586 2.45982 2.46429 2.47480 Alpha virt. eigenvalues -- 2.48442 2.49725 2.49807 2.50803 2.51052 Alpha virt. eigenvalues -- 2.51873 2.53252 2.54764 2.55056 2.56216 Alpha virt. eigenvalues -- 2.57624 2.57900 2.58472 2.59133 2.59373 Alpha virt. eigenvalues -- 2.59497 2.60186 2.61061 2.61956 2.62262 Alpha virt. eigenvalues -- 2.62431 2.64793 2.65631 2.66558 2.67070 Alpha virt. eigenvalues -- 2.68195 2.69411 2.69789 2.70102 2.70651 Alpha virt. eigenvalues -- 2.72706 2.73788 2.76049 2.76700 2.76946 Alpha virt. eigenvalues -- 2.78114 2.79451 2.80400 2.81188 2.83833 Alpha virt. eigenvalues -- 2.84207 2.85034 2.85596 2.87910 2.89761 Alpha virt. eigenvalues -- 2.90555 2.92312 2.92422 2.94960 2.95634 Alpha virt. eigenvalues -- 2.97604 2.99287 3.02614 3.05538 3.06209 Alpha virt. eigenvalues -- 3.06868 3.08174 3.10019 3.11623 3.13915 Alpha virt. eigenvalues -- 3.15087 3.19492 3.20191 3.20920 3.21182 Alpha virt. eigenvalues -- 3.25380 3.26940 3.28457 3.31777 3.33002 Alpha virt. eigenvalues -- 3.37067 3.37740 3.40270 3.41791 3.47030 Alpha virt. eigenvalues -- 3.48098 3.48965 3.49433 3.51390 3.53647 Alpha virt. eigenvalues -- 3.55654 3.57821 3.58533 3.79750 3.81300 Alpha virt. eigenvalues -- 3.85662 3.98223 4.04687 4.08250 4.09494 Alpha virt. eigenvalues -- 4.10415 4.11805 4.16086 4.16555 4.17530 Alpha virt. eigenvalues -- 4.19590 4.21222 4.24486 4.30620 4.34046 Alpha virt. eigenvalues -- 4.38082 4.38794 4.43350 4.44624 4.45124 Alpha virt. eigenvalues -- 4.46032 4.50214 4.54998 4.61467 4.65967 Alpha virt. eigenvalues -- 4.66153 4.78167 4.88525 4.93222 5.34584 Alpha virt. eigenvalues -- 5.72592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.354768 -0.000058 -0.000000 -0.000006 0.000018 -0.082104 2 F -0.000058 9.107110 -0.000001 0.000014 -0.000579 -0.000000 3 F -0.000000 -0.000001 9.076283 0.000000 -0.000000 -0.000000 4 O -0.000006 0.000014 0.000000 8.218135 -0.005558 0.003630 5 N 0.000018 -0.000579 -0.000000 -0.005558 6.783043 0.000009 6 N -0.082104 -0.000000 -0.000000 0.003630 0.000009 6.882541 7 N -0.000002 -0.000003 -0.000000 -0.018217 0.258965 0.000003 8 N 0.000000 0.000003 -0.000000 -0.000017 -0.075062 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001942 0.000771 0.000000 0.228249 -0.038473 -0.003230 11 C -0.066739 -0.006079 -0.000000 -0.065486 0.003911 -0.065456 12 C 0.002407 -0.003648 -0.000000 -0.044234 0.228568 -0.003980 13 C -0.000215 -0.059095 0.000020 -0.056372 -0.009711 0.000042 14 C 0.003322 0.000095 -0.000000 -0.003897 -0.000085 -0.006480 15 C 0.291432 -0.000037 0.000000 -0.003765 0.000336 0.441111 16 C -0.000068 0.270678 0.003401 0.003124 -0.000158 -0.000002 17 C 0.000004 0.003010 0.003264 -0.008242 0.000944 0.000002 18 C -0.092024 -0.000000 -0.000000 0.000312 -0.000005 0.432963 19 C -0.000001 -0.037247 -0.037527 -0.000051 -0.000037 0.000000 20 C -0.000000 -0.000022 -0.041395 0.000945 -0.000000 0.000000 21 C -0.000002 0.000105 0.000000 -0.000231 0.376105 -0.000000 22 C 0.319968 0.000000 0.000000 -0.000010 -0.000001 -0.111506 23 C -0.000000 0.002566 0.290233 -0.000016 0.000014 0.000000 24 C 0.002727 -0.000000 -0.000000 0.000017 -0.000000 -0.068214 25 C 0.000000 -0.000000 0.000000 0.000271 -0.111636 -0.000000 26 C 0.000252 0.000000 0.000000 0.000000 0.000000 0.004817 27 C 0.000155 -0.000000 0.000000 -0.000083 0.000000 -0.008415 28 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000114 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000820 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 -0.000774 0.013283 0.000000 0.003243 -0.000019 0.003872 33 H -0.001696 0.000159 0.000000 -0.000500 -0.037387 0.002222 34 H 0.001610 0.012681 0.000000 0.003559 -0.034436 0.000171 35 H 0.000240 -0.000002 -0.000000 0.007691 -0.000002 0.007213 36 H -0.000186 0.000006 0.000000 -0.000402 -0.000001 0.000258 37 H 0.001113 -0.000000 0.000000 0.000214 0.000001 -0.000342 38 H 0.000013 0.000001 0.000000 0.288518 -0.008856 0.000031 39 H 0.000000 -0.000020 -0.000021 0.021065 0.000046 -0.000000 40 H 0.000000 -0.000462 -0.001562 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000932 0.000004 -0.000001 0.000000 42 H -0.000001 0.000488 0.000000 0.000001 -0.044130 -0.000000 43 H -0.029910 0.000000 -0.000000 -0.000000 0.000000 0.003975 44 H 0.000000 -0.000000 0.000000 0.000005 0.005093 -0.000000 45 H -0.000041 0.000000 0.000000 0.000000 -0.000000 0.000010 46 H 0.000122 -0.000000 -0.000000 0.000373 -0.000000 0.016711 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000002 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.001942 -0.066739 0.002407 2 F -0.000003 0.000003 0.000000 0.000771 -0.006079 -0.003648 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018217 -0.000017 -0.000000 0.228249 -0.065486 -0.044234 5 N 0.258965 -0.075062 0.000000 -0.038473 0.003911 0.228568 6 N 0.000003 0.000000 -0.000000 -0.003230 -0.065456 -0.003980 7 N 6.842026 -0.062595 -0.000000 -0.000009 0.000002 -0.058916 8 N -0.062595 6.729913 0.000000 -0.000183 0.000001 0.005307 9 N -0.000000 0.000000 6.712239 -0.000000 0.000000 0.000000 10 C -0.000009 -0.000183 -0.000000 4.955653 0.346573 0.336407 11 C 0.000002 0.000001 0.000000 0.346573 5.170141 -0.054944 12 C -0.058916 0.005307 0.000000 0.336407 -0.054944 5.071594 13 C -0.001088 -0.000411 -0.000000 0.281354 -0.070224 -0.069461 14 C -0.000001 -0.000000 -0.000000 -0.046618 0.355382 0.005336 15 C -0.000023 -0.000000 0.000000 -0.040660 0.320710 -0.008219 16 C -0.000025 -0.000064 0.000000 -0.050615 -0.000190 -0.004855 17 C 0.000746 -0.000084 -0.000000 -0.041426 -0.003318 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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 0.000006 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 -0.000103 -0.000000 -0.000000 0.000000 0.000000 43 H 0.477240 -0.000000 0.002450 -0.000009 -0.000001 0.000000 44 H -0.000000 0.505104 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002450 -0.000000 0.550622 -0.000136 -0.004360 0.000015 46 H -0.000009 -0.000000 -0.000136 0.511728 0.000014 -0.004063 47 H -0.000001 0.000000 -0.004360 0.000014 0.525382 -0.000138 48 H 0.000000 0.000000 0.000015 -0.004063 -0.000138 0.524289 Mulliken charges: 1 1 S 0.297595 2 F -0.303717 3 F -0.291764 4 O -0.572284 5 N -0.290915 6 N -0.450543 7 N -0.321710 8 N -0.490494 9 N -0.502846 10 C 0.218434 11 C -0.151845 12 C -0.115264 13 C -0.016524 14 C -0.381575 15 C 0.030050 16 C 0.339392 17 C -0.145979 18 C 0.260650 19 C -0.241569 20 C -0.189181 21 C 0.277191 22 C -0.395660 23 C 0.366822 24 C 0.047153 25 C 0.212116 26 C -0.151966 27 C -0.141825 28 C -0.116069 29 C -0.110233 30 C 0.040288 31 C 0.268115 32 H 0.155850 33 H 0.197159 34 H 0.173319 35 H 0.174037 36 H 0.143534 37 H 0.142466 38 H 0.350867 39 H 0.163179 40 H 0.172244 41 H 0.160744 42 H 0.183913 43 H 0.189221 44 H 0.168103 45 H 0.144751 46 H 0.173555 47 H 0.165123 48 H 0.166093 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.297595 2 F -0.303717 3 F -0.291764 4 O -0.221418 5 N -0.290915 6 N -0.450543 7 N -0.321710 8 N -0.490494 9 N -0.502846 10 C 0.218434 11 C 0.004005 12 C 0.255214 13 C -0.016524 14 C 0.078462 15 C 0.030050 16 C 0.339392 17 C 0.017200 18 C 0.260650 19 C -0.069324 20 C -0.028437 21 C 0.461104 22 C -0.206440 23 C 0.366822 24 C 0.047153 25 C 0.380219 26 C -0.007215 27 C 0.031729 28 C 0.049054 29 C 0.055860 30 C 0.040288 31 C 0.268115 Electronic spatial extent (au): = 17289.4378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7393 Y= -2.8680 Z= 4.2741 Tot= 6.9968 Quadrupole moment (field-independent basis, Debye-Ang): XX= -242.8938 YY= -189.8043 ZZ= -167.3017 XY= -4.9124 XZ= 23.3133 YZ= -5.4888 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8939 YY= 10.1957 ZZ= 32.6982 XY= -4.9124 XZ= 23.3133 YZ= -5.4888 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -550.8639 YYY= 15.2157 ZZZ= -44.4970 XYY= 9.0073 XXY= -131.5450 XXZ= 197.6054 XZZ= -27.1991 YZZ= 15.7215 YYZ= -37.5007 XYZ= 21.6532 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24536.8509 YYYY= -2973.8499 ZZZZ= -1945.4943 XXXY= -670.9631 XXXZ= 1476.0962 YYYX= 324.9570 YYYZ= 56.4462 ZZZX= 25.2271 ZZZY= 158.5295 XXYY= -3845.4139 XXZZ= -3335.6802 YYZZ= -813.0514 XXYZ= 91.8608 YYXZ= 51.5835 ZZXY= -42.8291 N-N= 3.099006727249D+03 E-N=-1.039771825538D+04 KE= 1.781248159486D+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 0.000460996 0.000220749 -0.000536826 2 9 -0.000148132 -0.000027473 -0.000640758 3 9 -0.000978681 -0.000130265 -0.000256374 4 8 0.000586537 0.000545018 -0.000749027 5 7 -0.000818456 0.000460863 0.000448939 6 7 0.000329269 0.000165401 -0.000708391 7 7 -0.000360696 0.000602183 0.000131971 8 7 -0.000091387 0.000488308 -0.000461455 9 7 0.000424846 0.000147477 -0.000192552 10 6 -0.000566803 -0.000316383 0.000913399 11 6 -0.000225687 -0.000000337 0.000200743 12 6 0.000044096 -0.000517325 0.000332190 13 6 0.000140576 0.000048190 -0.000201838 14 6 -0.000052015 -0.000005685 0.000178205 15 6 -0.000772176 -0.000336477 0.000870523 16 6 0.000162400 -0.000118742 0.000767715 17 6 0.000279134 -0.000000550 0.000104746 18 6 0.000071501 -0.000035268 0.000314265 19 6 -0.000325814 -0.000050380 0.000014967 20 6 -0.000455844 0.000032815 -0.000387660 21 6 0.000615355 -0.001955937 0.001237281 22 6 0.000060758 -0.000082265 0.000058638 23 6 0.001473577 0.000165207 0.000438761 24 6 -0.000230389 -0.000006983 0.000053403 25 6 0.000592823 0.000630844 -0.001403073 26 6 0.000193558 -0.000208060 0.000576311 27 6 0.000094244 0.000033437 -0.000064570 28 6 0.000615579 -0.000006587 0.000319323 29 6 -0.000037376 0.000314449 -0.000965680 30 6 -0.000211971 -0.000079133 0.000117926 31 6 -0.000797157 -0.000248171 0.000293761 32 1 0.000179140 0.000014307 -0.000199892 33 1 -0.000159903 0.000166094 0.000176631 34 1 0.000123838 0.000154486 -0.000106740 35 1 -0.000041497 -0.000229112 -0.000172500 36 1 0.000052486 -0.000023045 -0.000014755 37 1 -0.000054888 0.000037578 -0.000005635 38 1 -0.000318136 -0.000037903 -0.000186628 39 1 -0.000278900 0.000071458 -0.000176711 40 1 0.000016220 -0.000012681 0.000114966 41 1 0.000133361 0.000031325 -0.000109053 42 1 0.000135230 -0.000025035 0.000005299 43 1 0.000016614 -0.000049236 0.000143520 44 1 0.000040658 0.000036774 -0.000134203 45 1 0.000099062 0.000104161 -0.000121141 46 1 0.000350155 0.000154165 -0.000212664 47 1 -0.000161931 -0.000094367 0.000205634 48 1 -0.000204173 -0.000027887 -0.000010988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955937 RMS 0.000420384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001610205 RMS 0.000273529 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=-1.31829569D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03938260 RMS(Int)= 0.00040879 Iteration 2 RMS(Cart)= 0.00076761 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30741 -0.00034 0.00000 -0.00108 -0.00108 3.30633 R2 3.23730 -0.00034 0.00000 -0.00116 -0.00116 3.23614 R3 2.55707 -0.00065 0.00000 -0.00119 -0.00119 2.55588 R4 2.52469 0.00102 0.00000 0.00175 0.00175 2.52644 R5 2.64708 0.00106 0.00000 0.00232 0.00232 2.64940 R6 1.84453 0.00002 0.00000 0.00005 0.00005 1.84458 R7 2.54836 0.00082 0.00000 0.00133 0.00133 2.54969 R8 2.73271 0.00019 0.00000 0.00048 0.00048 2.73319 R9 2.53848 -0.00095 0.00000 -0.00173 -0.00173 2.53674 R10 2.44823 0.00099 0.00000 0.00153 0.00153 2.44976 R11 2.59862 0.00066 0.00000 0.00141 0.00141 2.60003 R12 2.50095 -0.00040 0.00000 -0.00068 -0.00068 2.50027 R13 2.49434 0.00161 0.00000 0.00270 0.00270 2.49704 R14 2.55359 0.00071 0.00000 0.00142 0.00142 2.55501 R15 2.19576 0.00049 0.00000 0.00039 0.00039 2.19614 R16 2.94923 0.00031 0.00000 0.00117 0.00117 2.95040 R17 2.92052 0.00021 0.00000 0.00073 0.00073 2.92125 R18 2.89755 0.00005 0.00000 0.00017 0.00017 2.89772 R19 2.89009 0.00014 0.00000 0.00047 0.00047 2.89057 R20 2.84139 0.00033 0.00000 0.00102 0.00102 2.84241 R21 2.07002 -0.00025 0.00000 -0.00073 -0.00073 2.06928 R22 2.06611 -0.00010 0.00000 -0.00030 -0.00030 2.06582 R23 2.06038 -0.00019 0.00000 -0.00055 -0.00055 2.05983 R24 2.63452 0.00018 0.00000 0.00039 0.00039 2.63491 R25 2.63804 0.00030 0.00000 0.00066 0.00066 2.63869 R26 2.06133 0.00000 0.00000 0.00001 0.00001 2.06134 R27 2.06568 -0.00004 0.00000 -0.00011 -0.00011 2.06557 R28 2.06574 -0.00005 0.00000 -0.00016 -0.00016 2.06559 R29 2.61575 0.00006 0.00000 0.00011 0.00011 2.61586 R30 2.62755 0.00011 0.00000 0.00025 0.00025 2.62780 R31 2.04914 -0.00004 0.00000 -0.00011 -0.00011 2.04902 R32 2.59387 -0.00005 0.00000 -0.00015 -0.00015 2.59373 R33 2.77692 0.00014 0.00000 0.00039 0.00039 2.77731 R34 2.62085 0.00004 0.00000 0.00006 0.00006 2.62091 R35 2.04709 0.00008 0.00000 0.00021 0.00021 2.04731 R36 2.61905 0.00006 0.00000 0.00012 0.00012 2.61917 R37 2.04857 0.00006 0.00000 0.00017 0.00017 2.04874 R38 2.04356 -0.00004 0.00000 -0.00011 -0.00011 2.04345 R39 2.04174 0.00012 0.00000 0.00034 0.00034 2.04208 R40 2.64811 0.00048 0.00000 0.00106 0.00106 2.64918 R41 2.64814 0.00061 0.00000 0.00134 0.00134 2.64949 R42 2.04310 0.00012 0.00000 0.00034 0.00034 2.04344 R43 2.61627 -0.00007 0.00000 -0.00015 -0.00015 2.61612 R44 2.05133 -0.00015 0.00000 -0.00042 -0.00042 2.05091 R45 2.61800 -0.00015 0.00000 -0.00032 -0.00032 2.61768 R46 2.04966 -0.00018 0.00000 -0.00051 -0.00051 2.04915 R47 2.64823 0.00045 0.00000 0.00100 0.00100 2.64922 R48 2.05015 -0.00002 0.00000 -0.00006 -0.00006 2.05009 R49 2.64650 0.00031 0.00000 0.00068 0.00068 2.64718 R50 2.05036 -0.00001 0.00000 -0.00001 -0.00001 2.05034 R51 2.70157 -0.00039 0.00000 -0.00096 -0.00096 2.70062 A1 1.56032 0.00049 0.00000 0.00153 0.00153 1.56185 A2 1.87396 -0.00005 0.00000 -0.00030 -0.00030 1.87366 A3 2.09556 -0.00008 0.00000 -0.00018 -0.00018 2.09539 A4 1.90908 0.00029 0.00000 0.00091 0.00091 1.90999 A5 2.27737 -0.00020 0.00000 -0.00064 -0.00064 2.27673 A6 1.95873 -0.00025 0.00000 -0.00042 -0.00042 1.95831 A7 1.79064 0.00069 0.00000 0.00237 0.00237 1.79301 A8 1.78865 0.00062 0.00000 0.00339 0.00339 1.79204 A9 1.87348 0.00028 0.00000 0.00264 0.00264 1.87612 A10 1.90481 -0.00002 0.00000 0.00020 0.00020 1.90501 A11 1.93303 -0.00021 0.00000 -0.00215 -0.00215 1.93089 A12 1.91957 -0.00011 0.00000 -0.00007 -0.00007 1.91950 A13 1.90513 -0.00008 0.00000 -0.00073 -0.00073 1.90440 A14 1.92710 0.00015 0.00000 0.00017 0.00017 1.92727 A15 1.93693 0.00014 0.00000 0.00193 0.00192 1.93885 A16 1.96540 0.00015 0.00000 0.00268 0.00268 1.96808 A17 1.85632 -0.00008 0.00000 -0.00145 -0.00145 1.85487 A18 1.91796 -0.00006 0.00000 0.00104 0.00103 1.91899 A19 1.90852 -0.00014 0.00000 -0.00334 -0.00334 1.90518 A20 1.87610 -0.00002 0.00000 -0.00126 -0.00126 1.87485 A21 1.94500 -0.00017 0.00000 -0.00072 -0.00072 1.94429 A22 1.89565 -0.00017 0.00000 -0.00234 -0.00234 1.89331 A23 1.87947 0.00009 0.00000 0.00069 0.00069 1.88016 A24 1.88982 0.00026 0.00000 0.00178 0.00178 1.89159 A25 1.94423 0.00009 0.00000 0.00128 0.00128 1.94551 A26 1.90900 -0.00011 0.00000 -0.00082 -0.00083 1.90818 A27 2.15069 -0.00020 0.00000 -0.00085 -0.00085 2.14985 A28 2.10299 0.00020 0.00000 0.00076 0.00076 2.10375 A29 2.02946 0.00001 0.00000 0.00009 0.00009 2.02955 A30 1.91592 0.00043 0.00000 0.00308 0.00308 1.91900 A31 1.93131 -0.00001 0.00000 -0.00023 -0.00023 1.93108 A32 1.92226 -0.00009 0.00000 -0.00077 -0.00077 1.92149 A33 1.90189 -0.00018 0.00000 -0.00072 -0.00072 1.90117 A34 1.89833 -0.00014 0.00000 -0.00054 -0.00054 1.89779 A35 1.89358 -0.00003 0.00000 -0.00086 -0.00086 1.89272 A36 1.98284 -0.00028 0.00000 -0.00088 -0.00088 1.98196 A37 2.11182 -0.00004 0.00000 -0.00032 -0.00033 2.11149 A38 2.18839 0.00032 0.00000 0.00112 0.00111 2.18950 A39 2.08245 -0.00002 0.00000 -0.00011 -0.00011 2.08234 A40 2.04216 0.00002 0.00000 0.00009 0.00008 2.04225 A41 2.15857 0.00000 0.00000 0.00002 0.00002 2.15859 A42 2.13338 0.00002 0.00000 0.00016 0.00016 2.13354 A43 2.04931 0.00032 0.00000 0.00200 0.00200 2.05131 A44 2.10046 -0.00034 0.00000 -0.00214 -0.00214 2.09831 A45 1.99944 0.00010 0.00000 0.00044 0.00044 1.99988 A46 2.07244 0.00056 0.00000 0.00222 0.00222 2.07466 A47 2.21128 -0.00066 0.00000 -0.00265 -0.00265 2.20864 A48 2.05011 -0.00013 0.00000 -0.00062 -0.00062 2.04949 A49 2.11175 -0.00002 0.00000 -0.00026 -0.00026 2.11150 A50 2.12132 0.00016 0.00000 0.00088 0.00088 2.12220 A51 2.06917 -0.00021 0.00000 -0.00090 -0.00090 2.06827 A52 2.12364 -0.00006 0.00000 -0.00059 -0.00059 2.12304 A53 2.09038 0.00027 0.00000 0.00149 0.00149 2.09187 A54 1.93009 -0.00066 0.00000 -0.00275 -0.00275 1.92734 A55 2.14286 0.00022 0.00000 0.00070 0.00070 2.14356 A56 2.21022 0.00044 0.00000 0.00205 0.00205 2.21227 A57 1.92342 -0.00006 0.00000 -0.00067 -0.00067 1.92275 A58 2.10918 -0.00006 0.00000 -0.00023 -0.00023 2.10896 A59 2.25056 0.00012 0.00000 0.00089 0.00090 2.25146 A60 2.07039 -0.00011 0.00000 -0.00044 -0.00044 2.06995 A61 2.08713 -0.00020 0.00000 -0.00080 -0.00080 2.08632 A62 2.12566 0.00031 0.00000 0.00124 0.00124 2.12691 A63 2.12897 -0.00058 0.00000 -0.00235 -0.00235 2.12662 A64 2.08072 0.00052 0.00000 0.00205 0.00205 2.08277 A65 2.07349 0.00006 0.00000 0.00030 0.00030 2.07379 A66 2.00625 -0.00093 0.00000 -0.00390 -0.00390 2.00235 A67 2.12191 0.00039 0.00000 0.00145 0.00145 2.12336 A68 2.15501 0.00055 0.00000 0.00245 0.00245 2.15746 A69 2.10943 -0.00007 0.00000 -0.00026 -0.00026 2.10916 A70 2.09893 0.00015 0.00000 0.00081 0.00081 2.09974 A71 2.07479 -0.00007 0.00000 -0.00054 -0.00054 2.07424 A72 2.10742 0.00015 0.00000 0.00071 0.00071 2.10812 A73 2.06836 0.00033 0.00000 0.00220 0.00220 2.07056 A74 2.10740 -0.00048 0.00000 -0.00290 -0.00290 2.10450 A75 2.09296 -0.00025 0.00000 -0.00105 -0.00105 2.09191 A76 2.10259 -0.00016 0.00000 -0.00125 -0.00125 2.10134 A77 2.08763 0.00041 0.00000 0.00230 0.00230 2.08993 A78 2.09458 -0.00043 0.00000 -0.00193 -0.00193 2.09265 A79 2.10133 0.00001 0.00000 -0.00036 -0.00036 2.10098 A80 2.08727 0.00043 0.00000 0.00229 0.00229 2.08956 A81 2.08848 0.00055 0.00000 0.00223 0.00223 2.09071 A82 2.09534 -0.00019 0.00000 -0.00077 -0.00077 2.09458 A83 2.09936 -0.00036 0.00000 -0.00147 -0.00147 2.09789 A84 3.14030 -0.00000 0.00000 -0.00027 -0.00027 3.14003 A85 3.14115 -0.00001 0.00000 -0.00030 -0.00030 3.14085 D1 0.00632 -0.00002 0.00000 -0.00022 -0.00022 0.00610 D2 3.13092 -0.00008 0.00000 -0.00525 -0.00525 3.12567 D3 -0.00505 0.00002 0.00000 0.00110 0.00110 -0.00395 D4 3.13116 0.00002 0.00000 0.00086 0.00086 3.13202 D5 -2.77765 -0.00024 0.00000 -0.01346 -0.01346 -2.79111 D6 -0.69782 -0.00023 0.00000 -0.01192 -0.01192 -0.70974 D7 1.42727 -0.00019 0.00000 -0.01296 -0.01296 1.41432 D8 3.09855 -0.00003 0.00000 -0.00073 -0.00073 3.09781 D9 0.00350 -0.00005 0.00000 -0.00255 -0.00256 0.00095 D10 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0.00000 -0.00018 -0.00018 -0.00831 D29 3.13947 -0.00000 0.00000 0.00004 0.00004 3.13952 D30 -0.88945 -0.00009 0.00000 -0.02852 -0.02852 -0.91797 D31 1.26897 0.00004 0.00000 -0.02371 -0.02371 1.24526 D32 -2.96362 0.00005 0.00000 -0.02468 -0.02468 -2.98830 D33 -2.95978 -0.00016 0.00000 -0.03027 -0.03027 -2.99005 D34 -0.80135 -0.00002 0.00000 -0.02546 -0.02546 -0.82681 D35 1.24924 -0.00002 0.00000 -0.02643 -0.02643 1.22281 D36 1.20666 -0.00022 0.00000 -0.02996 -0.02997 1.17669 D37 -2.91811 -0.00009 0.00000 -0.02516 -0.02516 -2.94326 D38 -0.86752 -0.00008 0.00000 -0.02613 -0.02613 -0.89364 D39 1.17721 -0.00027 0.00000 -0.02450 -0.02450 1.15271 D40 -0.90664 -0.00012 0.00000 -0.02232 -0.02232 -0.92896 D41 -3.00648 -0.00021 0.00000 -0.02323 -0.02323 -3.02972 D42 -3.05502 -0.00001 0.00000 -0.02122 -0.02122 -3.07624 D43 1.14432 0.00014 0.00000 -0.01904 -0.01904 1.12528 D44 -0.95553 0.00005 0.00000 -0.01995 -0.01995 -0.97548 D45 -0.95147 -0.00009 0.00000 -0.02207 -0.02207 -0.97354 D46 -3.03532 0.00006 0.00000 -0.01989 -0.01989 -3.05521 D47 1.14802 -0.00003 0.00000 -0.02080 -0.02080 1.12722 D48 -3.07255 -0.00005 0.00000 -0.03709 -0.03709 -3.10964 D49 0.07871 -0.00005 0.00000 -0.03710 -0.03710 0.04161 D50 1.15157 -0.00022 0.00000 -0.03860 -0.03860 1.11298 D51 -1.98035 -0.00022 0.00000 -0.03860 -0.03860 -2.01895 D52 -0.96060 -0.00012 0.00000 -0.03814 -0.03814 -0.99874 D53 2.19066 -0.00012 0.00000 -0.03815 -0.03815 2.15251 D54 1.12121 0.00013 0.00000 0.00493 0.00493 1.12615 D55 -0.97864 0.00007 0.00000 0.00399 0.00399 -0.97465 D56 -3.07223 0.00017 0.00000 0.00571 0.00571 -3.06652 D57 -1.06412 -0.00012 0.00000 -0.00065 -0.00065 -1.06477 D58 3.11922 -0.00017 0.00000 -0.00160 -0.00160 3.11762 D59 1.02562 -0.00007 0.00000 0.00013 0.00013 1.02575 D60 -3.11952 0.00002 0.00000 0.00225 0.00225 -3.11726 D61 1.06382 -0.00003 0.00000 0.00131 0.00131 1.06513 D62 -1.02978 0.00007 0.00000 0.00303 0.00303 -1.02675 D63 1.93447 -0.00005 0.00000 0.00076 0.00076 1.93523 D64 -1.22622 -0.00012 0.00000 -0.00491 -0.00491 -1.23114 D65 -2.17980 0.00019 0.00000 0.00599 0.00599 -2.17381 D66 0.94269 0.00011 0.00000 0.00032 0.00032 0.94301 D67 -0.10438 -0.00003 0.00000 0.00182 0.00182 -0.10257 D68 3.01811 -0.00010 0.00000 -0.00386 -0.00386 3.01425 D69 0.00455 -0.00008 0.00000 -0.00356 -0.00356 0.00099 D70 -3.13730 -0.00001 0.00000 -0.00057 -0.00057 -3.13787 D71 3.13685 -0.00008 0.00000 -0.00354 -0.00354 3.13331 D72 -0.00500 -0.00001 0.00000 -0.00056 -0.00056 -0.00556 D73 3.13627 0.00002 0.00000 0.00082 0.00082 3.13709 D74 0.00402 -0.00004 0.00000 -0.00164 -0.00164 0.00238 D75 0.00370 0.00002 0.00000 0.00081 0.00082 0.00452 D76 -3.12855 -0.00003 0.00000 -0.00164 -0.00164 -3.13019 D77 -3.13945 0.00007 0.00000 0.00305 0.00305 -3.13640 D78 0.00249 0.00006 0.00000 0.00251 0.00251 0.00500 D79 0.00240 0.00000 0.00000 0.00013 0.00013 0.00253 D80 -3.13885 -0.00001 0.00000 -0.00041 -0.00040 -3.13926 D81 0.00004 -0.00001 0.00000 -0.00064 -0.00064 -0.00060 D82 -3.14146 -0.00001 0.00000 -0.00059 -0.00059 3.14114 D83 3.13202 0.00004 0.00000 0.00191 0.00191 3.13393 D84 -0.00947 0.00004 0.00000 0.00196 0.00196 -0.00752 D85 0.00311 -0.00003 0.00000 -0.00177 -0.00177 0.00134 D86 -3.13254 -0.00003 0.00000 -0.00150 -0.00150 -3.13404 D87 3.13681 0.00001 0.00000 0.00046 0.00046 3.13726 D88 0.00116 0.00001 0.00000 0.00073 0.00072 0.00188 D89 -3.02455 0.00000 0.00000 -0.00007 -0.00007 -3.02462 D90 0.11840 -0.00000 0.00000 -0.00033 -0.00033 0.11807 D91 0.12524 -0.00003 0.00000 -0.00238 -0.00238 0.12286 D92 -3.01500 -0.00004 0.00000 -0.00263 -0.00263 -3.01763 D93 3.14118 0.00001 0.00000 0.00033 0.00033 3.14152 D94 0.00172 0.00000 0.00000 0.00008 0.00008 0.00180 D95 -0.00075 0.00002 0.00000 0.00087 0.00087 0.00012 D96 -3.14021 0.00001 0.00000 0.00062 0.00062 -3.13959 D97 3.14085 -0.00000 0.00000 -0.00009 -0.00009 3.14076 D98 -0.00289 0.00000 0.00000 0.00016 0.00016 -0.00272 D99 -0.00083 -0.00000 0.00000 -0.00014 -0.00014 -0.00097 D100 3.13861 0.00000 0.00000 0.00012 0.00012 3.13873 D101 -3.13432 -0.00001 0.00000 -0.00047 -0.00047 -3.13479 D102 0.01746 -0.00003 0.00000 -0.00123 -0.00123 0.01623 D103 0.00592 -0.00000 0.00000 -0.00021 -0.00021 0.00571 D104 -3.12548 -0.00002 0.00000 -0.00098 -0.00098 -3.12646 D105 3.13512 0.00001 0.00000 0.00067 0.00067 3.13578 D106 -0.00462 0.00001 0.00000 0.00066 0.00066 -0.00396 D107 -0.00517 0.00001 0.00000 0.00042 0.00042 -0.00475 D108 3.13828 0.00001 0.00000 0.00042 0.00042 3.13870 D109 -0.00261 -0.00000 0.00000 -0.00014 -0.00014 -0.00276 D110 -3.13966 -0.00001 0.00000 -0.00033 -0.00033 -3.13999 D111 3.12893 0.00001 0.00000 0.00062 0.00062 3.12955 D112 -0.00812 0.00001 0.00000 0.00043 0.00043 -0.00769 D113 0.00112 -0.00001 0.00000 -0.00028 -0.00028 0.00084 D114 -3.13944 -0.00000 0.00000 -0.00002 -0.00002 -3.13946 D115 3.14081 -0.00001 0.00000 -0.00027 -0.00027 3.14055 D116 0.00026 -0.00000 0.00000 -0.00001 -0.00001 0.00025 D117 -0.00153 0.00001 0.00000 0.00029 0.00029 -0.00124 D118 -3.14100 -0.00000 0.00000 -0.00005 -0.00005 -3.14105 D119 3.13555 0.00001 0.00000 0.00047 0.00047 3.13602 D120 -0.00392 0.00000 0.00000 0.00013 0.00013 -0.00378 D121 0.00227 -0.00000 0.00000 -0.00008 -0.00008 0.00220 D122 -3.14145 0.00001 0.00000 0.00026 0.00026 -3.14119 D123 -3.14035 -0.00001 0.00000 -0.00034 -0.00034 -3.14068 D124 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.001610 0.000002 NO RMS Force 0.000274 0.000001 NO Maximum Displacement 0.220393 0.000006 NO RMS Displacement 0.039381 0.000004 NO Predicted change in Energy=-6.726757D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748540 -1.718142 2.588023 2 9 0 -3.567324 -1.142228 1.738212 3 9 0 -6.991126 -1.109771 -1.445745 4 8 0 -0.860258 0.267045 -1.245909 5 7 0 -2.102105 2.040865 0.716015 6 7 0 1.538339 -1.030610 0.251717 7 7 0 -1.759084 2.739231 -0.386282 8 7 0 -3.469588 3.748141 0.677394 9 7 0 8.609024 0.984074 -1.692644 10 6 0 -1.552037 -0.217486 -0.126858 11 6 0 -0.892779 -1.572406 0.282012 12 6 0 -1.424745 0.801720 1.028434 13 6 0 -3.027572 -0.459443 -0.466845 14 6 0 -0.812314 -2.527231 -0.910290 15 6 0 0.471201 -1.395605 0.890889 16 6 0 -3.962256 -0.906336 0.466333 17 6 0 -3.501223 -0.245939 -1.762926 18 6 0 2.642192 -0.976210 1.071219 19 6 0 -5.295387 -1.132194 0.169837 20 6 0 -4.830404 -0.459077 -2.111563 21 6 0 -3.124449 2.654079 1.333092 22 6 0 2.400159 -1.316999 2.378564 23 6 0 -5.708350 -0.899093 -1.133501 24 6 0 3.932108 -0.567060 0.497894 25 6 0 -2.610649 3.751662 -0.366763 26 6 0 5.121326 -0.621898 1.238187 27 6 0 3.980490 -0.106944 -0.825622 28 6 0 6.323965 -0.223706 0.679936 29 6 0 5.178856 0.292752 -1.393940 30 6 0 6.360272 0.238159 -0.643208 31 6 0 7.600072 0.649399 -1.222965 32 1 0 -1.540198 -2.009495 1.049387 33 1 0 -0.364099 1.016203 1.183592 34 1 0 -1.853190 0.413100 1.952308 35 1 0 -0.150115 -2.115309 -1.672979 36 1 0 -1.802267 -2.682931 -1.346770 37 1 0 -0.419370 -3.495630 -0.590010 38 1 0 -1.038126 1.224938 -1.305854 39 1 0 -2.788951 0.091391 -2.507623 40 1 0 -5.985043 -1.477881 0.930497 41 1 0 -5.187798 -0.289758 -3.121006 42 1 0 -3.572141 2.276041 2.241919 43 1 0 3.087618 -1.347876 3.211745 44 1 0 -2.601350 4.515945 -1.131670 45 1 0 5.113943 -0.987337 2.260079 46 1 0 3.059290 -0.068341 -1.396359 47 1 0 7.240171 -0.270581 1.258978 48 1 0 5.208330 0.649588 -2.418154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436275 0.000000 3 F 8.748933 4.675581 0.000000 4 O 4.607410 4.268399 6.286740 0.000000 5 N 5.075502 3.650182 6.205017 2.921946 0.000000 6 N 2.560236 5.318827 8.697093 3.111279 4.785642 7 N 5.916320 4.780055 6.581150 2.767409 1.349236 8 N 7.164032 5.005057 6.364609 4.756651 2.187760 9 N 9.349507 12.827914 15.741977 9.506892 11.029358 10 C 3.862020 2.897415 5.667392 1.402000 2.472480 11 C 2.834229 3.075510 6.355236 2.391480 3.834913 12 C 3.674941 2.978819 6.384352 2.403572 1.446341 13 C 5.017526 2.370612 4.134118 2.414949 2.916707 14 C 3.915238 4.064834 6.361888 2.814767 5.017561 15 C 1.749632 4.134228 7.824825 3.017133 4.296721 16 C 5.229933 1.352513 3.587685 3.732423 3.494065 17 C 6.257686 3.614647 3.609187 2.739555 3.651322 18 C 2.537139 6.247442 9.957598 4.379716 5.633584 19 C 6.536055 2.333689 2.342251 4.861335 4.534717 20 C 7.402430 4.108872 2.352751 4.127792 4.657093 21 C 5.974213 3.843463 6.069571 4.180400 1.342387 22 C 1.712493 6.004286 10.142215 5.126043 5.857449 23 C 7.497467 3.590243 1.336935 4.987636 5.006902 24 C 3.978534 7.623036 11.108074 5.167528 6.577277 25 C 7.066376 5.412606 6.632218 3.997415 2.087548 26 C 4.705854 8.718566 12.415837 6.537606 7.716277 27 C 4.969349 8.038318 11.034790 4.873331 6.632322 28 C 6.079433 9.990057 13.512783 7.454044 8.725150 29 C 6.287084 9.400277 12.250642 6.040983 7.779474 30 C 6.764577 10.302125 13.443244 7.245697 8.758371 31 C 8.189772 11.691417 14.698550 8.468996 9.991400 32 H 2.773195 2.309950 6.061997 3.303534 4.102717 33 H 3.269103 3.902188 7.439803 2.590345 2.071045 34 H 3.422766 2.324465 6.345415 3.351990 2.059125 35 H 4.372809 4.925487 6.918249 2.522360 5.176035 36 H 4.787486 3.873797 5.422997 3.098372 5.163257 37 H 3.824052 4.568231 7.043620 3.844777 5.932122 38 H 5.197709 4.611578 6.395987 0.976110 2.426055 39 H 6.461723 4.489409 4.497627 2.311414 3.829366 40 H 6.938751 2.571077 2.606575 5.834804 5.244500 41 H 8.359032 5.192749 2.594400 4.749066 5.447571 42 H 5.894198 3.455186 6.062347 4.853382 2.131829 43 H 2.448961 6.819226 11.105404 6.169632 6.681725 44 H 7.995106 6.417496 7.142650 4.593213 3.128771 45 H 4.438284 8.698318 12.660206 7.039638 7.976559 46 H 4.892516 7.408831 10.104350 3.936747 5.962456 47 H 6.782556 10.853174 14.510327 8.495908 9.639280 48 H 7.110392 9.874111 12.363966 6.192596 8.074721 6 7 8 9 10 6 N 0.000000 7 N 5.048935 0.000000 8 N 6.935200 2.252805 0.000000 9 N 7.604872 10.596453 12.615467 0.000000 10 C 3.217905 2.975289 4.477725 10.350970 0.000000 11 C 2.490943 4.448294 5.924905 10.035891 1.561283 12 C 3.569397 2.422221 3.603610 10.397790 1.545861 13 C 4.657265 3.441957 4.382741 11.789686 1.533407 14 C 3.019223 5.376483 6.997294 10.084788 2.548700 15 C 1.296359 4.868491 6.483326 8.863502 2.552893 16 C 5.506183 4.344085 4.685234 12.894646 2.575955 17 C 5.483766 3.720408 4.680688 12.172755 2.544967 18 C 1.375875 5.941384 7.734885 6.861832 4.427483 19 C 6.834972 5.272820 5.235343 14.187321 3.864892 20 C 6.817084 4.758022 5.227885 13.523180 3.839936 21 C 6.040522 2.197207 1.321375 12.231860 3.584665 22 C 2.312624 6.434025 7.937478 7.773010 4.806862 23 C 7.379068 5.421480 5.467008 14.451511 4.330457 24 C 2.450634 6.641008 8.569613 5.392404 5.530674 25 C 6.361348 1.323088 1.352055 11.631791 4.114894 26 C 3.738711 7.827907 9.654819 4.830420 6.823538 27 C 2.824521 6.421561 8.521995 4.833774 5.577576 28 C 4.872030 8.674763 10.568314 3.508470 7.917220 29 C 4.208662 7.425339 9.540741 3.511866 6.868098 30 C 5.065738 8.499724 10.520937 2.591253 7.942220 31 C 6.460783 9.626071 11.651221 1.162149 9.258188 32 H 3.327444 4.965829 6.083691 10.931006 2.143592 33 H 2.945692 2.716490 4.166987 9.422882 2.156494 34 H 4.059406 3.299809 3.919265 11.093674 2.193459 35 H 2.780631 5.273607 7.136049 9.291344 2.820923 36 H 4.055240 5.506745 6.945205 11.043619 2.762103 37 H 3.258444 6.380426 7.961304 10.138809 3.499096 38 H 3.761875 1.912715 4.026392 9.657905 1.932543 39 H 5.253408 3.545669 4.896878 11.461889 2.700630 40 H 7.567171 6.113646 5.805418 15.030931 4.728439 41 H 7.560758 5.330063 5.803854 13.928933 4.710510 42 H 6.404050 3.226323 2.150659 12.865875 3.988685 43 H 3.355992 7.289771 8.682699 7.744478 5.826701 44 H 7.057979 2.102791 2.148505 11.766958 4.951372 45 H 4.101260 8.254032 9.930088 5.632590 7.122179 46 H 2.440370 5.667402 7.841699 5.656404 4.785208 47 H 5.839786 9.630807 11.453703 3.487118 8.900915 48 H 4.839432 7.552481 9.720581 3.493274 7.190578 11 12 13 14 15 11 C 0.000000 12 C 2.544919 0.000000 13 C 2.521273 2.528922 0.000000 14 C 1.529623 3.900723 3.062639 0.000000 15 C 1.504138 2.905472 3.867978 2.484398 0.000000 16 C 3.146318 3.110044 1.394334 3.800595 4.480533 17 C 3.570052 3.633324 1.396337 3.627880 4.913718 18 C 3.670738 4.438789 5.897365 4.273834 2.218471 19 C 4.425984 4.411245 2.449682 4.817753 5.817460 20 C 4.740632 4.800802 2.440348 4.676041 6.164318 21 C 4.893700 2.532399 3.597662 6.101205 5.433616 22 C 3.912059 4.576212 6.188055 4.754072 2.437260 23 C 5.064263 5.090776 2.797194 5.164477 6.521620 24 C 4.933240 5.554359 7.027051 5.323044 3.580336 25 C 5.631847 3.472046 4.232877 6.553925 6.129751 26 C 6.163375 6.702368 8.326948 6.591990 4.726828 27 C 5.207992 5.786170 7.026089 5.369910 4.113656 28 C 7.352464 7.824031 9.424539 7.665607 5.972663 29 C 6.569047 7.052269 8.292815 6.639303 5.498455 30 C 7.532657 7.982386 9.415379 7.691859 6.301094 31 C 8.906732 9.302652 10.712053 8.997610 7.711759 32 H 1.095018 2.813663 2.629430 2.153648 2.108959 33 H 2.791639 1.093182 3.463461 4.140189 2.569089 34 H 2.766679 1.090015 2.827155 4.233608 3.130626 35 H 2.160620 4.175089 3.532196 1.090817 2.734488 36 H 2.171028 4.234018 2.686920 1.093052 3.439910 37 H 2.164100 4.700783 4.004538 1.093061 2.719611 38 H 3.219872 2.403641 2.738425 3.779713 3.737779 39 H 3.761084 3.856077 2.127236 3.649075 4.938586 40 H 5.134260 5.099264 3.425845 5.589880 6.456890 41 H 5.627869 5.706991 3.426360 5.388730 7.024420 42 H 5.082398 2.873583 3.888037 6.373734 5.626267 43 H 4.947454 5.454267 7.191445 5.795819 3.497755 44 H 6.479640 4.454876 5.037672 7.270212 6.962596 45 H 6.351044 6.890001 8.602271 6.895146 4.857614 46 H 4.549504 5.171383 6.169834 4.612127 3.700181 47 H 8.294220 8.734057 10.413486 8.639486 6.871690 48 H 7.032188 7.476617 8.536254 6.972373 6.129679 16 17 18 19 20 16 C 0.000000 17 C 2.370289 0.000000 18 C 6.632458 6.804942 0.000000 19 C 1.384255 2.782093 7.990118 0.000000 20 C 2.756677 1.390574 8.138625 2.423650 0.000000 21 C 3.758955 4.258802 6.819217 4.516857 4.946480 22 C 6.656245 7.288719 1.372541 8.008374 8.554432 23 C 2.368199 2.386251 8.637030 1.386926 1.386005 24 C 7.901714 7.776171 1.469690 9.250603 9.143442 25 C 4.921162 4.327032 7.211998 5.598911 5.069710 26 C 9.120752 9.137636 2.509884 10.483782 10.501631 27 C 8.086742 7.541479 2.478845 9.385306 8.911201 28 C 10.311060 10.124347 3.778203 11.665972 11.500774 29 C 9.405230 8.704604 3.757917 10.685768 10.063077 30 C 10.444880 9.936660 4.270605 11.764068 11.308113 31 C 11.788192 11.150424 5.699689 13.092243 12.511397 32 H 2.724569 3.855497 4.308195 3.955340 4.818802 33 H 4.142143 4.485145 3.608340 5.473656 5.743028 34 H 2.897791 4.117440 4.786957 4.172991 5.112684 35 H 4.535492 3.838302 4.077395 5.553045 4.984030 36 H 3.333044 2.999762 5.339736 4.111784 3.834064 37 H 4.513574 4.629692 4.298875 5.471630 5.567135 38 H 4.029083 2.905037 4.903088 5.085077 4.226871 39 H 3.349107 1.084295 6.591297 3.866286 2.151141 40 H 2.152622 3.865433 8.642955 1.083388 3.409586 41 H 3.840719 2.165834 8.908127 3.398665 1.084148 42 H 3.665026 4.733307 7.110950 4.345016 5.293099 43 H 7.578454 8.329132 2.217744 8.920454 9.582413 44 H 5.814362 4.887105 7.906404 6.391653 5.538927 45 H 9.252106 9.537051 2.742821 10.618109 10.875677 46 H 7.312589 6.573146 2.662168 8.566527 7.931675 47 H 11.248415 11.158408 4.655596 12.612249 12.533748 48 H 9.738624 8.779955 4.626446 10.963599 10.104420 21 22 23 24 25 21 C 0.000000 22 C 6.883587 0.000000 23 C 5.038418 8.846308 0.000000 24 C 7.801813 2.538936 9.783155 0.000000 25 C 2.087628 7.637824 5.640316 7.887120 0.000000 26 C 8.873209 3.031233 11.089798 1.401885 9.027034 27 C 7.922340 3.772067 9.726044 1.402049 7.651308 28 C 9.898525 4.413262 12.186932 2.423224 9.834962 29 C 9.053036 4.954215 10.955345 2.423364 8.584611 30 C 9.985107 5.218440 12.131998 2.801155 9.638389 31 C 11.205692 6.623959 13.398505 4.230259 10.705884 32 H 4.933484 4.215765 4.834406 5.686026 6.028456 33 H 3.213180 3.809582 6.131745 4.629719 3.864367 34 H 2.649814 4.611498 5.109435 6.045304 4.134952 35 H 6.374181 4.853473 5.715260 4.875891 6.494750 36 H 6.116657 5.779642 4.299424 6.384571 6.558802 37 H 6.988183 4.637738 5.916984 5.356811 7.574615 38 H 3.655028 5.644306 5.133440 5.582830 3.120746 39 H 4.629365 7.265346 3.375228 7.391842 4.244132 40 H 5.041644 8.510840 2.161398 9.968281 6.357479 41 H 5.723860 9.427491 2.142998 9.815601 5.528167 42 H 1.081345 6.971153 5.102777 8.212101 3.147563 43 H 7.624615 1.080622 9.820979 2.947511 8.442823 44 H 3.132927 8.447490 6.243084 8.436735 1.081341 45 H 9.054851 2.736301 11.342231 2.163022 9.435451 46 H 7.286982 4.030340 8.810832 2.144464 6.913806 47 H 10.769609 5.076828 13.182685 3.407408 10.763835 48 H 9.355482 5.895913 11.100570 3.407683 8.658377 26 27 28 29 30 26 C 0.000000 27 C 2.413709 0.000000 28 C 1.384393 2.787869 0.000000 29 C 2.787111 1.385216 2.424658 0.000000 30 C 2.411293 2.411582 1.401909 1.400829 0.000000 31 C 3.717210 3.719046 2.451895 2.453307 1.429105 32 H 6.807127 6.132973 8.072831 7.511051 8.386552 33 H 5.725054 4.916692 6.820649 6.155600 7.011399 34 H 7.086964 6.482219 8.300020 7.788552 8.615582 35 H 6.204293 4.670487 7.143395 5.854448 6.998884 36 H 7.672417 6.351975 8.728744 7.589004 8.697976 37 H 6.503842 5.558550 7.602028 6.807223 7.739997 38 H 6.915331 5.214503 7.761593 6.287098 7.493272 39 H 8.781364 6.978095 9.659455 8.047782 9.338408 40 H 11.143555 10.211527 12.375275 11.539966 12.562967 41 H 11.197809 9.453028 12.123210 10.525664 11.822694 42 H 9.218563 8.492978 10.325766 9.681574 10.541810 43 H 2.925396 4.317112 4.260019 5.317638 5.299663 44 H 9.573577 8.048938 10.266814 8.856397 9.942269 45 H 1.085294 3.403139 2.131699 3.872299 3.388842 46 H 3.391054 1.084362 3.872111 2.150106 3.399655 47 H 2.147874 3.872706 1.084860 3.406514 2.156699 48 H 3.872089 2.148508 3.406676 1.084995 2.155615 31 32 33 34 35 31 C 0.000000 32 H 9.786615 0.000000 33 H 8.327910 3.249010 0.000000 34 H 9.975087 2.604265 1.781024 0.000000 35 H 8.240845 3.058562 4.244073 4.736667 0.000000 36 H 9.976158 2.502751 4.706872 4.524590 1.777136 37 H 9.049495 2.480419 4.848232 4.878257 1.774995 38 H 8.657747 4.032468 2.587514 3.455290 3.475715 39 H 10.483011 4.315719 4.512234 4.568383 3.539719 40 H 13.918264 4.478102 6.154634 4.657480 6.421120 41 H 12.962029 5.801264 6.595694 6.111639 5.550466 42 H 11.809730 4.890475 3.605382 2.551317 6.805927 43 H 6.634606 5.150749 4.649367 5.394330 5.910363 44 H 10.909974 6.961640 4.755411 5.186907 7.090494 45 H 4.581630 6.840188 5.931436 7.113149 6.667202 46 H 4.600426 5.559230 4.421762 5.964714 3.816658 47 H 2.671317 8.953359 7.712744 9.145345 8.161846 48 H 2.673744 8.039725 6.645220 8.307943 6.075596 36 37 38 39 40 36 H 0.000000 37 H 1.773575 0.000000 38 H 3.982088 4.814463 0.000000 39 H 3.165120 4.707321 2.407190 0.000000 40 H 4.912607 6.112280 6.064527 4.949574 0.000000 41 H 4.509658 6.278652 4.775862 2.505191 4.296733 42 H 6.372013 7.160445 4.484724 5.286231 4.651221 43 H 6.817140 5.600460 6.637005 8.325666 9.355970 44 H 7.246283 8.321044 3.647566 4.637361 7.185253 45 H 7.982378 6.710596 7.447013 9.292490 11.189098 46 H 5.520260 4.949504 4.297625 5.955027 9.444630 47 H 9.714681 8.514004 8.794609 10.719216 13.284268 48 H 7.835943 7.224676 6.370749 8.017237 11.875655 41 42 43 44 45 41 H 0.000000 42 H 6.160734 0.000000 43 H 10.474057 7.643672 0.000000 44 H 5.808783 4.164218 9.252784 0.000000 45 H 11.643392 9.278902 2.267520 10.065576 0.000000 46 H 8.428399 7.918906 4.782534 7.288936 4.293680 47 H 13.177217 11.151572 4.713551 11.201856 2.456987 48 H 10.462115 10.072651 6.339009 8.808794 4.957246 46 47 48 46 H 0.000000 47 H 4.956963 0.000000 48 H 2.485530 4.300742 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2736045 0.0629429 0.0598422 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.1523018707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= 0.005343 -0.005480 -0.005809 Rot= 1.000000 0.000442 0.000091 -0.000354 Ang= 0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3534. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 261 158. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3534. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1623 726. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74029862 A.U. after 10 cycles NFock= 10 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 0.000001893 -0.000009173 -0.000084360 2 9 -0.000149639 0.000491398 -0.000080622 3 9 -0.000332127 -0.000064612 -0.000078135 4 8 0.000195746 -0.001145193 0.000161489 5 7 -0.000158169 0.000307568 -0.000049795 6 7 0.000355628 0.000182066 -0.000156604 7 7 -0.000148335 -0.000036110 -0.000215435 8 7 -0.000448922 0.000675299 0.000101571 9 7 0.000045371 0.000012969 -0.000042174 10 6 0.000042329 -0.000496548 -0.000249429 11 6 -0.000073653 0.000280073 0.000068806 12 6 0.000343173 -0.000342135 -0.000327308 13 6 -0.000082222 0.000123367 -0.000070416 14 6 0.000106646 0.000192835 0.000050382 15 6 -0.000112833 0.000060099 0.000105957 16 6 0.000114192 -0.000115657 0.000367108 17 6 0.000108554 0.000286376 0.000321783 18 6 -0.000158645 -0.000135229 -0.000236931 19 6 -0.000226796 -0.000012640 -0.000100573 20 6 -0.000251504 0.000014891 -0.000050995 21 6 0.000306749 0.000023858 -0.000691274 22 6 -0.000077555 0.000011676 0.000110679 23 6 0.000537348 0.000113985 0.000149286 24 6 -0.000142552 0.000046820 -0.000154629 25 6 -0.000248514 -0.000507526 0.000888221 26 6 -0.000067296 -0.000010916 0.000011565 27 6 -0.000097688 -0.000173775 0.000387015 28 6 0.000131241 0.000067169 -0.000135259 29 6 0.000159489 0.000067254 -0.000106164 30 6 -0.000077331 -0.000050029 0.000106368 31 6 0.000011230 0.000007334 0.000024943 32 1 0.000227958 -0.000001822 -0.000227079 33 1 0.000009139 0.000020716 0.000144864 34 1 -0.000233159 -0.000180301 0.000155031 35 1 0.000031518 -0.000031248 -0.000134839 36 1 0.000050263 -0.000014147 -0.000007514 37 1 0.000050416 -0.000004901 -0.000021019 38 1 0.000485686 0.000532736 0.000183891 39 1 -0.000158339 -0.000265923 -0.000148490 40 1 0.000028852 -0.000026256 -0.000012237 41 1 0.000055304 0.000000289 0.000023703 42 1 -0.000002362 0.000129257 -0.000033074 43 1 -0.000085916 0.000012562 0.000015850 44 1 -0.000020554 -0.000058642 0.000075960 45 1 0.000019075 0.000021249 -0.000034372 46 1 -0.000020673 0.000023201 -0.000043116 47 1 -0.000028624 -0.000001637 -0.000014143 48 1 -0.000014391 -0.000020626 0.000051515 ------------------------------------------------------------------- Cartesian Forces: Max 0.001145193 RMS 0.000229782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001080538 RMS 0.000241791 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= 2.59D-05 DEPred=-6.73D-05 R=-3.85D-01 Trust test=-3.85D-01 RLast= 1.43D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00219 0.00261 0.00377 0.00620 0.00720 Eigenvalues --- 0.01088 0.01168 0.01254 0.01391 0.01694 Eigenvalues --- 0.01697 0.01697 0.01697 0.01795 0.01817 Eigenvalues --- 0.01985 0.02072 0.02076 0.02138 0.02146 Eigenvalues --- 0.02164 0.02181 0.02182 0.02182 0.02192 Eigenvalues --- 0.02213 0.02218 0.02235 0.02243 0.02268 Eigenvalues --- 0.02269 0.02280 0.02286 0.02374 0.02406 Eigenvalues --- 0.02498 0.02546 0.02570 0.03755 0.04555 Eigenvalues --- 0.04821 0.05027 0.05436 0.05626 0.05703 Eigenvalues --- 0.05775 0.06443 0.06932 0.09263 0.12701 Eigenvalues --- 0.14742 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 0.16836 Eigenvalues --- 0.16914 0.17872 0.18303 0.21695 0.22042 Eigenvalues --- 0.22361 0.22601 0.23262 0.23604 0.23748 Eigenvalues --- 0.23938 0.24047 0.24579 0.24669 0.24987 Eigenvalues --- 0.24996 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26272 0.27481 0.28027 0.29148 Eigenvalues --- 0.29473 0.29870 0.32029 0.33422 0.34165 Eigenvalues --- 0.34429 0.34451 0.34456 0.34720 0.34846 Eigenvalues --- 0.35321 0.35397 0.35409 0.35434 0.35475 Eigenvalues --- 0.35510 0.35601 0.35805 0.35826 0.35863 Eigenvalues --- 0.35940 0.38855 0.41000 0.41660 0.42406 Eigenvalues --- 0.42866 0.43104 0.44872 0.45440 0.45483 Eigenvalues --- 0.46701 0.46739 0.47276 0.47553 0.47682 Eigenvalues --- 0.47765 0.48128 0.48240 0.48985 0.52069 Eigenvalues --- 0.52213 0.53973 0.55344 0.56739 0.58407 Eigenvalues --- 0.60981 0.65145 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.60152582D-04. DidBck=T Rises=T En-DIIS coefs: 0.45965 0.54035 Iteration 1 RMS(Cart)= 0.03337150 RMS(Int)= 0.00028007 Iteration 2 RMS(Cart)= 0.00052815 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30633 -0.00013 0.00058 -0.00118 -0.00059 3.30573 R2 3.23614 -0.00015 0.00063 -0.00126 -0.00064 3.23551 R3 2.55588 -0.00021 0.00064 -0.00126 -0.00062 2.55526 R4 2.52644 0.00035 -0.00095 0.00188 0.00093 2.52737 R5 2.64940 -0.00015 -0.00125 0.00203 0.00077 2.65017 R6 1.84458 0.00042 -0.00003 0.00038 0.00035 1.84493 R7 2.54969 -0.00031 -0.00072 0.00102 0.00031 2.54999 R8 2.73319 0.00078 -0.00026 0.00128 0.00102 2.73421 R9 2.53674 0.00014 0.00094 -0.00150 -0.00057 2.53618 R10 2.44976 0.00019 -0.00083 0.00155 0.00072 2.45048 R11 2.60003 -0.00022 -0.00076 0.00113 0.00037 2.60040 R12 2.50027 0.00022 0.00037 -0.00048 -0.00012 2.50016 R13 2.49704 -0.00013 -0.00146 0.00242 0.00096 2.49800 R14 2.55501 -0.00038 -0.00077 0.00103 0.00026 2.55527 R15 2.19614 0.00006 -0.00021 0.00038 0.00017 2.19631 R16 2.95040 -0.00048 -0.00063 0.00035 -0.00028 2.95012 R17 2.92125 -0.00000 -0.00040 0.00068 0.00029 2.92154 R18 2.89772 0.00019 -0.00009 0.00042 0.00033 2.89805 R19 2.89057 0.00001 -0.00026 0.00046 0.00020 2.89077 R20 2.84241 -0.00021 -0.00055 0.00068 0.00013 2.84254 R21 2.06928 -0.00029 0.00040 -0.00104 -0.00064 2.06864 R22 2.06582 0.00003 0.00016 -0.00024 -0.00008 2.06574 R23 2.05983 0.00029 0.00030 -0.00018 0.00012 2.05995 R24 2.63491 0.00017 -0.00021 0.00052 0.00031 2.63522 R25 2.63869 -0.00003 -0.00035 0.00059 0.00023 2.63893 R26 2.06134 0.00010 -0.00001 0.00013 0.00012 2.06147 R27 2.06557 -0.00004 0.00006 -0.00015 -0.00009 2.06548 R28 2.06559 0.00002 0.00009 -0.00013 -0.00004 2.06554 R29 2.61586 0.00010 -0.00006 0.00019 0.00013 2.61599 R30 2.62780 0.00010 -0.00014 0.00032 0.00018 2.62799 R31 2.04902 -0.00008 0.00006 -0.00021 -0.00014 2.04888 R32 2.59373 0.00014 0.00008 -0.00003 0.00005 2.59378 R33 2.77731 -0.00010 -0.00021 0.00025 0.00004 2.77735 R34 2.62091 -0.00014 -0.00003 -0.00007 -0.00010 2.62081 R35 2.04731 -0.00002 -0.00012 0.00018 0.00006 2.04737 R36 2.61917 -0.00011 -0.00006 0.00001 -0.00006 2.61911 R37 2.04874 -0.00004 -0.00009 0.00011 0.00002 2.04876 R38 2.04345 -0.00007 0.00006 -0.00019 -0.00013 2.04332 R39 2.04208 -0.00004 -0.00019 0.00027 0.00009 2.04216 R40 2.64918 0.00003 -0.00058 0.00102 0.00044 2.64962 R41 2.64949 -0.00027 -0.00073 0.00100 0.00027 2.64976 R42 2.04344 -0.00009 -0.00018 0.00021 0.00002 2.04346 R43 2.61612 0.00012 0.00008 -0.00004 0.00004 2.61617 R44 2.05091 -0.00004 0.00023 -0.00044 -0.00021 2.05070 R45 2.61768 0.00015 0.00017 -0.00017 0.00000 2.61768 R46 2.04915 0.00004 0.00027 -0.00043 -0.00015 2.04900 R47 2.64922 -0.00013 -0.00054 0.00081 0.00027 2.64950 R48 2.05009 -0.00003 0.00003 -0.00010 -0.00006 2.05003 R49 2.64718 -0.00005 -0.00037 0.00059 0.00023 2.64741 R50 2.05034 -0.00006 0.00001 -0.00008 -0.00007 2.05027 R51 2.70062 0.00006 0.00052 -0.00083 -0.00031 2.70030 A1 1.56185 -0.00006 -0.00083 0.00132 0.00049 1.56234 A2 1.87366 0.00029 0.00016 0.00048 0.00064 1.87430 A3 2.09539 0.00084 0.00010 0.00122 0.00131 2.09670 A4 1.90999 -0.00031 -0.00049 0.00032 -0.00017 1.90982 A5 2.27673 -0.00053 0.00035 -0.00148 -0.00113 2.27560 A6 1.95831 -0.00019 0.00023 -0.00069 -0.00047 1.95785 A7 1.79301 -0.00025 -0.00128 0.00178 0.00050 1.79351 A8 1.79204 -0.00074 -0.00183 0.00179 -0.00004 1.79200 A9 1.87612 -0.00099 -0.00143 -0.00030 -0.00173 1.87439 A10 1.90501 0.00058 -0.00011 0.00151 0.00140 1.90641 A11 1.93089 0.00053 0.00116 0.00048 0.00164 1.93253 A12 1.91950 0.00019 0.00004 -0.00047 -0.00043 1.91908 A13 1.90440 0.00078 0.00040 0.00125 0.00164 1.90604 A14 1.92727 -0.00108 -0.00009 -0.00241 -0.00250 1.92476 A15 1.93885 0.00003 -0.00104 0.00167 0.00063 1.93948 A16 1.96808 -0.00017 -0.00145 0.00167 0.00022 1.96830 A17 1.85487 0.00012 0.00078 -0.00044 0.00034 1.85521 A18 1.91899 0.00001 -0.00056 0.00054 -0.00001 1.91898 A19 1.90518 0.00002 0.00181 -0.00253 -0.00073 1.90445 A20 1.87485 -0.00000 0.00068 -0.00121 -0.00053 1.87431 A21 1.94429 0.00068 0.00039 0.00068 0.00106 1.94535 A22 1.89331 0.00009 0.00126 -0.00018 0.00108 1.89439 A23 1.88016 -0.00050 -0.00037 -0.00188 -0.00225 1.87791 A24 1.89159 -0.00009 -0.00096 0.00269 0.00173 1.89332 A25 1.94551 -0.00027 -0.00069 -0.00046 -0.00115 1.94436 A26 1.90818 0.00010 0.00045 -0.00090 -0.00045 1.90772 A27 2.14985 -0.00041 0.00046 -0.00146 -0.00101 2.14884 A28 2.10375 0.00049 -0.00041 0.00151 0.00110 2.10485 A29 2.02955 -0.00008 -0.00005 -0.00001 -0.00006 2.02949 A30 1.91900 0.00013 -0.00166 0.00320 0.00154 1.92054 A31 1.93108 0.00003 0.00013 -0.00014 -0.00001 1.93106 A32 1.92149 -0.00001 0.00042 -0.00075 -0.00033 1.92116 A33 1.90117 -0.00007 0.00039 -0.00084 -0.00045 1.90072 A34 1.89779 -0.00007 0.00029 -0.00070 -0.00041 1.89738 A35 1.89272 -0.00001 0.00047 -0.00083 -0.00037 1.89235 A36 1.98196 0.00015 0.00047 -0.00056 -0.00008 1.98188 A37 2.11149 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-0.00004 2.14352 A56 2.21227 -0.00043 -0.00111 0.00106 -0.00005 2.21222 A57 1.92275 0.00002 0.00036 -0.00061 -0.00024 1.92251 A58 2.10896 -0.00008 0.00012 -0.00040 -0.00028 2.10868 A59 2.25146 0.00006 -0.00048 0.00101 0.00053 2.25199 A60 2.06995 -0.00004 0.00024 -0.00047 -0.00023 2.06972 A61 2.08632 -0.00003 0.00043 -0.00078 -0.00035 2.08597 A62 2.12691 0.00007 -0.00067 0.00125 0.00058 2.12749 A63 2.12662 0.00014 0.00127 -0.00196 -0.00069 2.12593 A64 2.08277 -0.00009 -0.00111 0.00178 0.00067 2.08344 A65 2.07379 -0.00005 -0.00016 0.00019 0.00002 2.07382 A66 2.00235 0.00066 0.00211 -0.00248 -0.00037 2.00198 A67 2.12336 -0.00031 -0.00078 0.00083 0.00004 2.12340 A68 2.15746 -0.00035 -0.00132 0.00165 0.00032 2.15778 A69 2.10916 0.00003 0.00014 -0.00019 -0.00004 2.10912 A70 2.09974 0.00000 -0.00044 0.00078 0.00034 2.10008 A71 2.07424 -0.00004 0.00029 -0.00059 -0.00029 2.07395 A72 2.10812 0.00005 -0.00038 0.00074 0.00036 2.10848 A73 2.07056 0.00001 -0.00119 0.00209 0.00090 2.07146 A74 2.10450 -0.00006 0.00157 -0.00283 -0.00126 2.10324 A75 2.09191 -0.00001 0.00057 -0.00098 -0.00042 2.09150 A76 2.10134 -0.00000 0.00068 -0.00118 -0.00050 2.10084 A77 2.08993 0.00001 -0.00124 0.00216 0.00092 2.09084 A78 2.09265 0.00001 0.00104 -0.00179 -0.00075 2.09190 A79 2.10098 -0.00002 0.00019 -0.00037 -0.00018 2.10080 A80 2.08956 0.00001 -0.00123 0.00216 0.00093 2.09048 A81 2.09071 -0.00003 -0.00121 0.00204 0.00083 2.09154 A82 2.09458 0.00002 0.00041 -0.00068 -0.00027 2.09431 A83 2.09789 0.00001 0.00079 -0.00135 -0.00056 2.09733 A84 3.14003 0.00004 0.00015 0.00065 0.00079 3.14082 A85 3.14085 0.00002 0.00016 0.00014 0.00030 3.14115 D1 0.00610 0.00002 0.00012 0.00027 0.00040 0.00649 D2 3.12567 0.00003 0.00284 -0.00412 -0.00129 3.12439 D3 -0.00395 -0.00004 -0.00059 0.00014 -0.00045 -0.00441 D4 3.13202 -0.00003 -0.00046 0.00023 -0.00023 3.13178 D5 -2.79111 0.00057 0.00728 -0.00294 0.00434 -2.78678 D6 -0.70974 0.00055 0.00644 -0.00283 0.00361 -0.70613 D7 1.41432 -0.00008 0.00700 -0.00454 0.00246 1.41678 D8 3.09781 0.00003 0.00040 0.00010 0.00050 3.09831 D9 0.00095 0.00007 0.00138 -0.00103 0.00035 0.00130 D10 -1.00631 -0.00009 0.00042 0.00078 0.00120 -1.00511 D11 1.07433 0.00026 0.00028 0.00438 0.00466 1.07899 D12 3.13807 0.00015 0.00129 0.00218 0.00347 3.14154 D13 2.07985 -0.00013 -0.00082 0.00225 0.00143 2.08128 D14 -2.12270 0.00022 -0.00097 0.00586 0.00489 -2.11780 D15 -0.05896 0.00011 0.00004 0.00366 0.00370 -0.05526 D16 -0.00626 -0.00010 -0.00145 0.00079 -0.00066 -0.00692 D17 3.14062 0.00002 -0.00154 0.00270 0.00116 -3.14140 D18 -3.09698 -0.00009 -0.00032 -0.00060 -0.00091 -3.09790 D19 0.04990 0.00002 -0.00041 0.00132 0.00091 0.05082 D20 -0.00641 0.00001 0.00039 -0.00061 -0.00022 -0.00663 D21 -3.12483 0.00000 -0.00248 0.00405 0.00157 -3.12326 D22 0.00331 -0.00004 -0.00088 0.00074 -0.00015 0.00317 D23 -3.13308 -0.00000 0.00021 -0.00026 -0.00005 -3.13313 D24 0.00469 -0.00003 -0.00092 0.00098 0.00006 0.00475 D25 3.14018 -0.00002 -0.00081 0.00101 0.00020 3.14038 D26 0.00846 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D81 -0.00060 0.00004 0.00034 0.00055 0.00090 0.00030 D82 3.14114 0.00007 0.00032 0.00093 0.00125 -3.14080 D83 3.13393 -0.00011 -0.00103 -0.00004 -0.00107 3.13286 D84 -0.00752 -0.00008 -0.00106 0.00033 -0.00072 -0.00824 D85 0.00134 0.00005 0.00096 -0.00052 0.00044 0.00178 D86 -3.13404 0.00004 0.00081 -0.00061 0.00020 -3.13384 D87 3.13726 0.00001 -0.00025 0.00059 0.00034 3.13761 D88 0.00188 -0.00000 -0.00039 0.00050 0.00011 0.00199 D89 -3.02462 -0.00003 0.00004 -0.00094 -0.00090 -3.02552 D90 0.11807 -0.00003 0.00018 -0.00125 -0.00107 0.11700 D91 0.12286 0.00001 0.00129 -0.00208 -0.00080 0.12206 D92 -3.01763 0.00001 0.00142 -0.00239 -0.00097 -3.01860 D93 3.14152 -0.00000 -0.00018 0.00028 0.00010 -3.14156 D94 0.00180 -0.00004 -0.00005 -0.00078 -0.00082 0.00098 D95 0.00012 -0.00006 -0.00047 -0.00030 -0.00077 -0.00065 D96 -3.13959 -0.00009 -0.00034 -0.00136 -0.00170 -3.14129 D97 3.14076 -0.00001 0.00005 -0.00029 -0.00025 3.14052 D98 -0.00272 0.00003 -0.00009 0.00078 0.00069 -0.00203 D99 -0.00097 -0.00003 0.00007 -0.00067 -0.00059 -0.00156 D100 3.13873 0.00000 -0.00006 0.00041 0.00035 3.13908 D101 -3.13479 -0.00001 0.00025 -0.00054 -0.00029 -3.13508 D102 0.01623 -0.00001 0.00067 -0.00126 -0.00060 0.01563 D103 0.00571 -0.00000 0.00011 -0.00023 -0.00012 0.00559 D104 -3.12646 -0.00000 0.00053 -0.00095 -0.00043 -3.12688 D105 3.13578 0.00000 -0.00036 0.00072 0.00036 3.13614 D106 -0.00396 0.00001 -0.00036 0.00076 0.00041 -0.00355 D107 -0.00475 0.00000 -0.00023 0.00042 0.00019 -0.00456 D108 3.13870 0.00000 -0.00022 0.00047 0.00024 3.13894 D109 -0.00276 0.00000 0.00008 -0.00012 -0.00004 -0.00280 D110 -3.13999 0.00000 0.00018 -0.00027 -0.00009 -3.14009 D111 3.12955 0.00000 -0.00034 0.00060 0.00027 3.12981 D112 -0.00769 0.00000 -0.00023 0.00044 0.00021 -0.00748 D113 0.00084 0.00000 0.00015 -0.00025 -0.00010 0.00074 D114 -3.13946 -0.00000 0.00001 -0.00004 -0.00003 -3.13949 D115 3.14055 -0.00000 0.00014 -0.00030 -0.00015 3.14040 D116 0.00025 -0.00000 0.00000 -0.00009 -0.00008 0.00017 D117 -0.00124 0.00000 -0.00016 0.00028 0.00013 -0.00112 D118 -3.14105 0.00000 0.00003 0.00002 0.00005 -3.14100 D119 3.13602 0.00000 -0.00025 0.00043 0.00018 3.13620 D120 -0.00378 0.00000 -0.00007 0.00017 0.00010 -0.00368 D121 0.00220 -0.00000 0.00004 -0.00010 -0.00006 0.00214 D122 -3.14119 -0.00000 -0.00014 0.00016 0.00002 -3.14117 D123 -3.14068 0.00000 0.00018 -0.00031 -0.00013 -3.14081 D124 -0.00088 -0.00000 -0.00000 -0.00005 -0.00005 -0.00093 Item Value Threshold Converged? Maximum Force 0.001081 0.000002 NO RMS Force 0.000242 0.000001 NO Maximum Displacement 0.225651 0.000006 NO RMS Displacement 0.033397 0.000004 NO Predicted change in Energy=-8.114143D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750238 -1.713182 2.578951 2 9 0 -3.569392 -1.054655 1.750709 3 9 0 -6.993476 -1.083491 -1.433003 4 8 0 -0.852091 0.266329 -1.262310 5 7 0 -2.124087 2.033354 0.718331 6 7 0 1.546881 -1.029149 0.243994 7 7 0 -1.823213 2.741195 -0.390411 8 7 0 -3.528052 3.711495 0.716962 9 7 0 8.630425 0.964688 -1.677806 10 6 0 -1.543971 -0.213007 -0.140576 11 6 0 -0.885780 -1.567773 0.269952 12 6 0 -1.413280 0.808025 1.012927 13 6 0 -3.021607 -0.450853 -0.475086 14 6 0 -0.803730 -2.524122 -0.921154 15 6 0 0.477213 -1.391330 0.881310 16 6 0 -3.961194 -0.857794 0.471592 17 6 0 -3.493930 -0.269317 -1.776644 18 6 0 2.648823 -0.976608 1.066511 19 6 0 -5.297102 -1.076994 0.182367 20 6 0 -4.825742 -0.477544 -2.118525 21 6 0 -3.143896 2.623085 1.361297 22 6 0 2.402877 -1.315553 2.373635 23 6 0 -5.707676 -0.878484 -1.127380 24 6 0 3.941646 -0.571044 0.497145 25 6 0 -2.695185 3.735311 -0.348022 26 6 0 5.127818 -0.627629 1.242619 27 6 0 3.996656 -0.113049 -0.827001 28 6 0 6.333760 -0.233330 0.688691 29 6 0 5.198144 0.282762 -1.391435 30 6 0 6.376123 0.226177 -0.635248 31 6 0 7.619093 0.633333 -1.210676 32 1 0 -1.534074 -2.004459 1.036334 33 1 0 -0.354584 1.044259 1.148256 34 1 0 -1.815519 0.409516 1.944415 35 1 0 -0.140951 -2.114337 -1.684582 36 1 0 -1.793167 -2.680872 -1.358303 37 1 0 -0.411202 -3.491988 -0.598833 38 1 0 -1.024198 1.225390 -1.323430 39 1 0 -2.779280 0.036774 -2.532367 40 1 0 -5.990381 -1.390732 0.953557 41 1 0 -5.181371 -0.334247 -3.132623 42 1 0 -3.560386 2.234395 2.280327 43 1 0 3.087844 -1.347205 3.208896 44 1 0 -2.720760 4.500833 -1.111335 45 1 0 5.115574 -0.991006 2.265081 46 1 0 3.078463 -0.072549 -1.402283 47 1 0 7.247122 -0.281621 1.272032 48 1 0 5.232174 0.637820 -2.416084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447342 0.000000 3 F 8.743992 4.675597 0.000000 4 O 4.608818 4.266967 6.290292 0.000000 5 N 5.075449 3.562374 6.168786 2.943347 0.000000 6 N 2.560188 5.333581 8.703618 3.114848 4.804157 7 N 5.939801 4.694892 6.515124 2.797901 1.349398 8 N 7.155270 4.877143 6.294714 4.790350 2.187985 9 N 9.348172 12.832303 15.759482 9.517271 11.069917 10 C 3.861314 2.896146 5.667911 1.402408 2.473943 11 C 2.833580 3.107685 6.359130 2.390165 3.834392 12 C 3.672836 2.943249 6.379577 2.405218 1.446881 13 C 5.014721 2.370402 4.134439 2.416790 2.898460 14 C 3.914482 4.116682 6.375764 2.811644 5.020144 15 C 1.749319 4.152617 7.827006 3.018276 4.303695 16 C 5.231658 1.352185 3.587918 3.733174 3.434324 17 C 6.250513 3.614508 3.609404 2.744225 3.661102 18 C 2.536659 6.256230 9.961573 4.384598 5.653474 19 C 6.535951 2.333489 2.342467 4.863099 4.475438 20 C 7.394905 4.108825 2.352910 4.132354 4.653096 21 C 5.954004 3.722695 6.030431 4.205946 1.342087 22 C 1.712157 6.010334 10.140799 5.130035 5.869294 23 C 7.492547 3.589804 1.337429 4.990542 4.972682 24 C 3.977874 7.630268 11.115978 5.174629 6.604917 25 C 7.079844 5.302139 6.547775 4.033207 2.088042 26 C 4.703979 8.722498 12.421455 6.544703 7.742470 27 C 4.969926 8.048372 11.049525 4.883008 6.667728 28 C 6.077727 9.993742 13.521819 7.462742 8.756364 29 C 6.287418 9.409115 12.268007 6.051635 7.818616 30 C 6.763341 10.307599 13.457260 7.255474 8.794978 31 C 8.188319 11.696209 14.714758 8.479287 10.030487 32 H 2.771749 2.356900 6.062250 3.302324 4.093064 33 H 3.297120 3.886307 7.434051 2.581379 2.072266 34 H 3.389925 2.292899 6.359816 3.351385 2.057996 35 H 4.374112 4.967732 6.934194 2.520239 5.187501 36 H 4.786158 3.932622 5.440627 3.095292 5.161962 37 H 3.822486 4.629807 7.058544 3.841814 5.932816 38 H 5.197346 4.596406 6.401189 0.976296 2.455881 39 H 6.453326 4.490015 4.497004 2.319439 3.870743 40 H 6.941313 2.570911 2.606965 5.835918 5.169906 41 H 8.349102 5.192724 2.594956 4.754096 5.457322 42 H 5.852693 3.331430 6.048413 4.874261 2.131479 43 H 2.448504 6.821341 11.101792 6.173998 6.692930 44 H 8.017482 6.306736 7.038768 4.630955 3.129241 45 H 4.435788 8.700418 12.661496 7.045311 7.996992 46 H 4.895154 7.422929 10.122594 3.947618 5.999863 47 H 6.779890 10.854662 14.517398 8.504139 9.668777 48 H 7.110931 9.884038 12.385310 6.203828 8.117059 6 7 8 9 10 6 N 0.000000 7 N 5.096617 0.000000 8 N 6.960772 2.252606 0.000000 9 N 7.605610 10.681382 12.692849 0.000000 10 C 3.219837 2.977869 4.480364 10.357045 0.000000 11 C 2.491712 4.458931 5.920480 10.038191 1.561134 12 C 3.567775 2.423748 3.604163 10.399068 1.546013 13 C 4.660749 3.410643 4.359198 11.799159 1.533582 14 C 3.019584 5.389304 6.999163 10.087002 2.549218 15 C 1.296740 4.897653 6.489067 8.864241 2.553015 16 C 5.515438 4.273960 4.596327 12.903109 2.575552 17 C 5.483621 3.711619 4.697457 12.187392 2.546022 18 C 1.376071 5.995314 7.762363 6.861449 4.429410 19 C 6.844427 5.193703 5.132735 14.198758 3.864810 20 C 6.818803 4.728830 5.222263 13.540410 3.840870 21 C 6.049014 2.196960 1.321885 12.272777 3.585917 22 C 2.313035 6.477422 7.949320 7.771488 4.807752 23 C 7.384576 5.360433 5.405578 14.466561 4.330482 24 C 2.451294 6.707629 8.613062 5.391989 5.534155 25 C 6.406691 1.323026 1.352193 11.735166 4.117954 26 C 3.739196 7.895100 9.696824 4.830385 6.826267 27 C 2.826246 6.496784 8.580920 4.832929 5.583881 28 C 4.872915 8.749199 10.621571 3.508593 7.921285 29 C 4.210399 7.506357 9.609789 3.511066 6.875067 30 C 5.066606 8.579883 10.586246 2.591178 7.947671 31 C 6.461553 9.709432 11.723894 1.162239 9.264078 32 H 3.327359 4.963914 6.062184 10.931580 2.143482 33 H 2.955043 2.721023 4.167861 9.419307 2.157881 34 H 4.033227 3.299727 3.916947 11.070070 2.192820 35 H 2.783130 5.299158 7.154033 9.296100 2.822672 36 H 4.056041 5.507861 6.941104 11.047329 2.763208 37 H 3.257303 6.394513 7.958407 10.137907 3.499269 38 H 3.761676 1.951055 4.075930 9.664642 1.933467 39 H 5.249766 3.579934 4.962094 11.479228 2.703524 40 H 7.579217 6.020329 5.670253 15.041278 4.728078 41 H 7.560013 5.315570 5.824157 13.948815 4.711445 42 H 6.393868 3.226059 2.151042 12.880018 3.989546 43 H 3.356542 7.334065 8.693115 7.742410 5.827442 44 H 7.115503 2.102771 2.148824 11.902715 4.954543 45 H 4.101441 8.314309 9.961047 5.632519 7.123343 46 H 2.443575 5.741731 7.902925 5.654737 4.793593 47 H 5.840241 9.704232 11.504671 3.488318 8.904128 48 H 4.841094 7.635838 9.798215 3.492851 7.198471 11 12 13 14 15 11 C 0.000000 12 C 2.544540 0.000000 13 C 2.522766 2.526988 0.000000 14 C 1.529728 3.900695 3.068615 0.000000 15 C 1.504208 2.903180 3.868598 2.484534 0.000000 16 C 3.162736 3.091902 1.394497 3.832228 4.489097 17 C 3.560476 3.643004 1.396460 3.612919 4.908525 18 C 3.671158 4.437169 5.899722 4.273843 2.218599 19 C 4.439402 4.396271 2.449933 4.847919 5.824950 20 C 4.734630 4.806617 2.440595 4.668914 6.160791 21 C 4.883995 2.531963 3.582785 6.097516 5.427555 22 C 3.912080 4.574294 6.187726 4.753799 2.437408 23 C 5.067380 5.085967 2.797020 5.176807 6.523090 24 C 4.934483 5.553656 7.031825 5.323972 3.580886 25 C 5.637245 3.473394 4.200793 6.564037 6.152871 26 C 6.163872 6.700734 8.330360 6.592562 4.726723 27 C 5.211306 5.788016 7.035195 5.372695 4.115678 28 C 7.353764 7.823438 9.429984 7.667014 5.973040 29 C 6.572581 7.054629 8.303144 6.642459 5.500467 30 C 7.534778 7.983097 9.423447 7.693906 6.301858 31 C 8.908984 9.303693 10.721056 8.999850 7.712464 32 H 1.094679 2.815174 2.628847 2.152954 2.108373 33 H 2.806474 1.093142 3.461736 4.149402 2.587517 34 H 2.752800 1.090080 2.837052 4.223912 3.103202 35 H 2.161876 4.175593 3.539526 1.090882 2.736543 36 H 2.171073 4.235499 2.694833 1.093003 3.439973 37 H 2.163936 4.700218 4.009743 1.093039 2.718983 38 H 3.218662 2.405025 2.742101 3.777469 3.736621 39 H 3.743381 3.876841 2.128123 3.613446 4.929241 40 H 5.153214 5.078179 3.426078 5.630316 6.467998 41 H 5.617045 5.717419 3.426467 5.371209 7.017739 42 H 5.064741 2.872437 3.884989 6.363341 5.604047 43 H 4.947295 5.452285 7.190310 5.795411 3.497856 44 H 6.488689 4.456325 5.001452 7.284310 6.993945 45 H 6.350548 6.886969 8.603139 6.894977 4.856900 46 H 4.554919 5.175366 6.181721 4.616614 3.704117 47 H 8.294724 8.732527 10.417671 8.640318 6.871374 48 H 7.036249 7.479917 8.548543 6.976019 6.131877 16 17 18 19 20 16 C 0.000000 17 C 2.370487 0.000000 18 C 6.637799 6.805675 0.000000 19 C 1.384322 2.782355 7.995593 0.000000 20 C 2.756943 1.390670 8.140186 2.423969 0.000000 21 C 3.684572 4.281961 6.826440 4.440356 4.954964 22 C 6.657982 7.286410 1.372569 8.009260 8.551882 23 C 2.367982 2.386064 8.640246 1.386873 1.385976 24 C 7.908082 7.781320 1.469711 9.257944 9.149729 25 C 4.834372 4.326199 7.263712 5.496323 5.042033 26 C 9.124561 9.142149 2.509625 10.488328 10.506815 27 C 8.097430 7.552160 2.479471 9.397976 8.923878 28 C 10.316161 10.132259 3.778091 11.672407 11.509760 29 C 9.416221 8.718103 3.758530 10.699344 10.078939 30 C 10.452762 9.948178 4.270298 11.774164 11.321533 31 C 11.796463 11.163976 5.699217 13.103201 12.527256 32 H 2.743116 3.842473 4.307437 3.968605 4.808293 33 H 4.133197 4.487318 3.620917 5.464535 5.742734 34 H 2.894685 4.138134 4.756302 4.175636 5.133789 35 H 4.563140 3.828191 4.079924 5.580992 4.981432 36 H 3.372310 2.980470 5.339992 4.150138 3.824801 37 H 4.548323 4.612598 4.297006 5.505859 5.557383 38 H 4.023394 2.922178 4.904253 5.081939 4.240742 39 H 3.349767 1.084220 6.591143 3.866483 2.150301 40 H 2.152652 3.865726 8.649861 1.083421 3.409983 41 H 3.841001 2.165722 8.908271 3.399151 1.084159 42 H 3.604691 4.767810 7.094939 4.287530 5.320304 43 H 7.577684 8.326896 2.218083 8.918531 9.579277 44 H 5.723567 4.877988 7.973569 6.278803 5.498147 45 H 9.253220 9.538341 2.742561 10.619271 10.877013 46 H 7.326991 6.585986 2.663993 8.583130 7.946916 47 H 11.251624 11.165338 4.655062 12.616558 12.541463 48 H 9.751593 8.796401 4.626938 10.979899 10.123944 21 22 23 24 25 21 C 0.000000 22 C 6.877818 0.000000 23 C 5.002746 8.844728 0.000000 24 C 7.820110 2.538369 9.789944 0.000000 25 C 2.088100 7.675212 5.565034 7.956539 0.000000 26 C 8.888334 3.029478 11.094492 1.402120 9.097514 27 C 7.953776 3.772296 9.739105 1.402194 7.734341 28 C 9.921566 4.411585 12.194692 2.423418 9.916992 29 C 9.090889 4.954178 10.970648 2.423738 8.678332 30 C 10.018090 5.216991 12.144162 2.800814 9.730630 31 C 11.243491 6.622261 13.412505 4.229751 10.805127 32 H 4.910325 4.214565 4.834090 5.685852 6.017440 33 H 3.212217 3.830647 6.126260 4.635810 3.867690 34 H 2.646601 4.577659 5.122865 6.016730 4.134004 35 H 6.382650 4.855744 5.729418 4.879475 6.521418 36 H 6.111682 5.779122 4.315705 6.386090 6.557569 37 H 6.978814 4.635890 5.929790 5.355405 7.583755 38 H 3.695190 5.645310 5.138062 5.585810 3.169120 39 H 4.688557 7.263085 3.374490 7.397177 4.296232 40 H 4.937556 8.512876 2.161624 9.976239 6.231271 41 H 5.752602 9.423516 2.143405 9.821442 5.522357 42 H 1.081277 6.940558 5.090515 8.205529 3.147942 43 H 7.616522 1.080667 9.817543 2.947032 8.480982 44 H 3.133511 8.498648 6.152965 8.526359 1.081353 45 H 9.060757 2.734198 11.343024 2.163348 9.496017 46 H 7.322675 4.032249 8.827307 2.145089 6.996162 47 H 10.789742 5.074372 13.188640 3.407402 10.844804 48 H 9.400449 5.895931 11.119364 3.407891 8.758673 26 27 28 29 30 26 C 0.000000 27 C 2.414053 0.000000 28 C 1.384415 2.788162 0.000000 29 C 2.787830 1.385217 2.425468 0.000000 30 C 2.411148 2.411163 1.402054 1.400948 0.000000 31 C 3.716871 3.718379 2.451689 2.452869 1.428939 32 H 6.805808 6.135017 8.072210 7.513202 8.386963 33 H 5.732438 4.916736 6.824762 6.153267 7.010889 34 H 7.055361 6.460279 8.270481 7.767588 8.590185 35 H 6.207957 4.675509 7.147901 5.859859 7.003668 36 H 7.673373 6.355946 8.730842 7.593593 8.701210 37 H 6.502018 5.558642 7.600729 6.807475 7.739112 38 H 6.918496 5.219850 7.766340 6.293704 7.499119 39 H 8.787159 6.988850 9.669316 8.062353 9.351810 40 H 11.148105 10.224665 12.381203 11.553470 12.572555 41 H 11.203044 9.465780 12.133048 10.542617 11.837509 42 H 9.206134 8.501463 10.320712 9.695491 10.548352 43 H 2.923274 4.317123 4.257714 5.317255 5.297713 44 H 9.666561 8.154289 10.374812 8.976615 10.062437 45 H 1.085182 3.403492 2.131444 3.872907 3.388573 46 H 3.391678 1.084282 3.872335 2.149281 3.398844 47 H 2.147565 3.872969 1.084827 3.407476 2.157363 48 H 3.872772 2.148370 3.407642 1.084957 2.156258 31 32 33 34 35 31 C 0.000000 32 H 9.787107 0.000000 33 H 8.325439 3.270842 0.000000 34 H 9.950708 2.594436 1.780758 0.000000 35 H 8.245760 3.058799 4.248216 4.726905 0.000000 36 H 9.979799 2.501790 4.714761 4.523157 1.776862 37 H 9.048660 2.479386 4.861385 4.864355 1.774771 38 H 8.664279 4.032417 2.567182 3.459862 3.473375 39 H 10.498996 4.295672 4.521191 4.594491 3.508105 40 H 13.928335 4.499132 6.142418 4.653188 6.457493 41 H 12.980060 5.785549 6.597278 6.136648 5.538174 42 H 11.820797 4.860179 3.602107 2.547073 6.806211 43 H 6.632297 5.149188 4.670722 5.359846 5.912676 44 H 11.039927 6.952664 4.759459 5.186130 7.123518 45 H 4.581153 6.837743 5.942409 7.078442 6.670290 46 H 4.599163 5.563689 4.420217 5.948432 3.822724 47 H 2.671955 8.951711 7.717461 9.113794 8.166030 48 H 2.674025 8.042571 6.639396 8.290721 6.081113 36 37 38 39 40 36 H 0.000000 37 H 1.773283 0.000000 38 H 3.981383 4.811908 0.000000 39 H 3.120328 4.668888 2.440215 0.000000 40 H 4.962435 6.160555 6.057370 4.949809 0.000000 41 H 4.487180 6.256671 4.794552 2.503598 4.297385 42 H 6.365732 7.141316 4.520775 5.348055 4.561441 43 H 6.816322 5.598412 6.638457 8.324701 9.354283 44 H 7.245573 8.335581 3.694839 4.685145 7.047321 45 H 7.982185 6.708366 7.448935 9.295190 11.190269 46 H 5.526126 4.951349 4.303800 5.966758 9.462110 47 H 9.716064 8.512139 8.798991 10.728633 13.287703 48 H 7.841431 7.225331 6.378191 8.034810 11.891814 41 42 43 44 45 41 H 0.000000 42 H 6.206894 0.000000 43 H 10.469998 7.608486 0.000000 44 H 5.789492 4.164743 9.306118 0.000000 45 H 11.644467 9.256119 2.264808 10.147345 0.000000 46 H 8.443188 7.934603 4.784120 7.391310 4.294525 47 H 13.186023 11.142227 4.710255 11.309773 2.456189 48 H 10.483333 10.095268 6.338681 8.937248 4.957819 46 47 48 46 H 0.000000 47 H 4.957155 0.000000 48 H 2.484127 4.302045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2762004 0.0626304 0.0597426 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.4775951607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= -0.002699 0.005269 0.002103 Rot= 1.000000 -0.000213 -0.000003 0.000335 Ang= -0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41671587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3639 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3299 2876. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74034137 A.U. after 10 cycles NFock= 10 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 -0.000168866 -0.000020974 0.000044631 2 9 -0.000011443 -0.000096977 0.000055584 3 9 0.000017841 -0.000021692 0.000019240 4 8 0.000034896 0.000508435 0.000117678 5 7 0.000337844 0.000530824 -0.000580195 6 7 0.000205802 0.000121469 0.000091694 7 7 0.000675342 -0.000923011 -0.000442698 8 7 -0.000507845 0.000214185 0.000370974 9 7 -0.000124368 -0.000042549 0.000068753 10 6 -0.000076042 -0.000117806 0.000243904 11 6 -0.000018211 0.000330511 -0.000322875 12 6 0.000057860 0.000033442 -0.000162373 13 6 -0.000055624 0.000142767 -0.000194827 14 6 0.000061549 0.000115014 0.000052381 15 6 0.000243050 0.000121221 0.000009066 16 6 0.000057171 0.000025288 -0.000050880 17 6 0.000182123 -0.000093392 0.000229042 18 6 -0.000183940 -0.000037937 -0.000336931 19 6 -0.000086157 -0.000018062 -0.000129598 20 6 -0.000093035 -0.000058283 0.000086718 21 6 -0.000011632 0.000679397 -0.000718470 22 6 -0.000090534 -0.000009696 0.000073111 23 6 0.000022216 0.000049905 -0.000000286 24 6 -0.000037436 0.000050523 -0.000183555 25 6 -0.000023825 -0.000898476 0.001161200 26 6 -0.000142215 0.000068063 -0.000211645 27 6 -0.000126635 -0.000187935 0.000427889 28 6 -0.000118208 0.000069085 -0.000260900 29 6 0.000189532 -0.000041463 0.000250651 30 6 0.000003198 -0.000024170 0.000098618 31 6 0.000316426 0.000101313 -0.000160715 32 1 -0.000200099 -0.000054239 0.000107352 33 1 0.000118735 -0.000119472 -0.000002467 34 1 0.000008032 -0.000015768 0.000012164 35 1 0.000037442 0.000050509 0.000004919 36 1 -0.000017553 0.000004960 0.000007369 37 1 0.000061133 -0.000023618 -0.000008958 38 1 -0.000344326 -0.000450135 0.000182580 39 1 0.000051854 0.000007253 0.000005429 40 1 0.000022361 0.000018136 -0.000050888 41 1 0.000011418 -0.000001472 0.000067282 42 1 -0.000106054 0.000072003 -0.000046668 43 1 -0.000088834 0.000019046 -0.000043289 44 1 -0.000020110 -0.000044190 0.000111244 45 1 -0.000019382 -0.000019014 0.000018857 46 1 -0.000137774 -0.000036339 0.000026888 47 1 0.000031293 0.000032877 -0.000090361 48 1 0.000063027 -0.000009556 0.000053361 ------------------------------------------------------------------- Cartesian Forces: Max 0.001161200 RMS 0.000238963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001009244 RMS 0.000214500 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= -4.28D-05 DEPred=-8.11D-05 R= 5.27D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 2.5227D-01 3.4788D-01 Trust test= 5.27D-01 RLast= 1.16D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00248 0.00348 0.00380 0.00676 0.00716 Eigenvalues --- 0.01052 0.01165 0.01265 0.01379 0.01696 Eigenvalues --- 0.01697 0.01697 0.01711 0.01793 0.01804 Eigenvalues --- 0.01985 0.02071 0.02076 0.02138 0.02145 Eigenvalues --- 0.02164 0.02181 0.02182 0.02182 0.02192 Eigenvalues --- 0.02212 0.02218 0.02235 0.02242 0.02268 Eigenvalues --- 0.02270 0.02281 0.02308 0.02372 0.02410 Eigenvalues --- 0.02505 0.02544 0.02569 0.03821 0.04690 Eigenvalues --- 0.04817 0.05269 0.05503 0.05621 0.05700 Eigenvalues --- 0.05827 0.06446 0.06852 0.09264 0.12595 Eigenvalues --- 0.13678 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 0.16220 0.16861 Eigenvalues --- 0.16944 0.18176 0.18651 0.21700 0.22158 Eigenvalues --- 0.22419 0.22801 0.23290 0.23621 0.23844 Eigenvalues --- 0.24018 0.24491 0.24641 0.24776 0.24995 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26003 0.27243 0.27818 0.29124 0.29444 Eigenvalues --- 0.29749 0.31197 0.32337 0.33294 0.34309 Eigenvalues --- 0.34446 0.34454 0.34478 0.34721 0.34846 Eigenvalues --- 0.35312 0.35396 0.35408 0.35459 0.35476 Eigenvalues --- 0.35523 0.35609 0.35815 0.35826 0.35897 Eigenvalues --- 0.35997 0.39423 0.41066 0.41669 0.42385 Eigenvalues --- 0.42866 0.43042 0.44823 0.45482 0.45693 Eigenvalues --- 0.46718 0.46847 0.47336 0.47487 0.47697 Eigenvalues --- 0.47798 0.48126 0.48314 0.49523 0.52066 Eigenvalues --- 0.52629 0.53675 0.55565 0.56563 0.59540 Eigenvalues --- 0.61592 0.64920 1.26371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-5.56921201D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.17057 0.27951 0.54992 Iteration 1 RMS(Cart)= 0.02514533 RMS(Int)= 0.00007005 Iteration 2 RMS(Cart)= 0.00018558 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30573 -0.00008 0.00109 -0.00155 -0.00046 3.30527 R2 3.23551 -0.00001 0.00116 -0.00152 -0.00035 3.23515 R3 2.55526 0.00006 0.00117 -0.00148 -0.00031 2.55495 R4 2.52737 -0.00002 -0.00174 0.00226 0.00052 2.52790 R5 2.65017 -0.00037 -0.00192 0.00204 0.00013 2.65029 R6 1.84493 -0.00039 -0.00032 0.00015 -0.00017 1.84477 R7 2.54999 -0.00086 -0.00098 0.00052 -0.00047 2.54953 R8 2.73421 -0.00045 -0.00111 0.00111 -0.00000 2.73421 R9 2.53618 0.00030 0.00142 -0.00154 -0.00012 2.53605 R10 2.45048 -0.00015 -0.00144 0.00176 0.00032 2.45080 R11 2.60040 -0.00045 -0.00108 0.00092 -0.00016 2.60023 R12 2.50016 0.00015 0.00047 -0.00045 0.00002 2.50018 R13 2.49800 -0.00079 -0.00228 0.00231 0.00003 2.49803 R14 2.55527 -0.00012 -0.00100 0.00110 0.00010 2.55537 R15 2.19631 -0.00015 -0.00035 0.00040 0.00005 2.19636 R16 2.95012 -0.00068 -0.00041 -0.00080 -0.00121 2.94891 R17 2.92154 -0.00049 -0.00064 0.00003 -0.00061 2.92093 R18 2.89805 -0.00012 -0.00037 0.00036 -0.00001 2.89804 R19 2.89077 -0.00013 -0.00043 0.00035 -0.00008 2.89069 R20 2.84254 -0.00020 -0.00067 0.00051 -0.00016 2.84238 R21 2.06864 0.00022 0.00093 -0.00100 -0.00006 2.06858 R22 2.06574 0.00009 0.00023 -0.00016 0.00006 2.06580 R23 2.05995 0.00001 0.00020 -0.00016 0.00005 2.06000 R24 2.63522 0.00002 -0.00047 0.00066 0.00019 2.63541 R25 2.63893 -0.00031 -0.00055 0.00040 -0.00016 2.63877 R26 2.06147 0.00004 -0.00011 0.00022 0.00011 2.06158 R27 2.06548 0.00001 0.00014 -0.00017 -0.00003 2.06544 R28 2.06554 0.00004 0.00012 -0.00010 0.00002 2.06557 R29 2.61599 0.00006 -0.00017 0.00030 0.00013 2.61612 R30 2.62799 0.00004 -0.00029 0.00043 0.00014 2.62812 R31 2.04888 0.00003 0.00018 -0.00022 -0.00003 2.04884 R32 2.59378 0.00016 0.00004 0.00012 0.00016 2.59394 R33 2.77735 -0.00012 -0.00025 0.00014 -0.00011 2.77725 R34 2.62081 -0.00015 0.00005 -0.00023 -0.00018 2.62063 R35 2.04737 -0.00006 -0.00017 0.00014 -0.00003 2.04734 R36 2.61911 -0.00013 -0.00002 -0.00012 -0.00014 2.61897 R37 2.04876 -0.00007 -0.00011 0.00005 -0.00006 2.04870 R38 2.04332 -0.00003 0.00017 -0.00027 -0.00010 2.04322 R39 2.04216 -0.00009 -0.00026 0.00021 -0.00005 2.04211 R40 2.64962 -0.00016 -0.00095 0.00106 0.00011 2.64973 R41 2.64976 -0.00050 -0.00097 0.00068 -0.00029 2.64948 R42 2.04346 -0.00011 -0.00021 0.00010 -0.00010 2.04336 R43 2.61617 0.00014 0.00005 0.00009 0.00014 2.61631 R44 2.05070 0.00002 0.00041 -0.00050 -0.00009 2.05060 R45 2.61768 0.00022 0.00018 0.00001 0.00018 2.61786 R46 2.04900 0.00010 0.00041 -0.00038 0.00003 2.04902 R47 2.64950 -0.00030 -0.00078 0.00066 -0.00011 2.64939 R48 2.05003 -0.00002 0.00009 -0.00015 -0.00006 2.04996 R49 2.64741 -0.00018 -0.00056 0.00053 -0.00003 2.64738 R50 2.05027 -0.00005 0.00007 -0.00017 -0.00010 2.05017 R51 2.70030 0.00022 0.00079 -0.00075 0.00004 2.70034 A1 1.56234 -0.00023 -0.00125 0.00121 -0.00004 1.56231 A2 1.87430 -0.00068 -0.00036 -0.00124 -0.00161 1.87269 A3 2.09670 -0.00083 -0.00099 0.00012 -0.00087 2.09583 A4 1.90982 0.00039 -0.00036 0.00098 0.00062 1.91044 A5 2.27560 0.00043 0.00129 -0.00110 0.00019 2.27579 A6 1.95785 -0.00008 0.00062 -0.00109 -0.00047 1.95737 A7 1.79351 -0.00090 -0.00172 0.00044 -0.00128 1.79223 A8 1.79200 -0.00081 -0.00183 0.00044 -0.00139 1.79061 A9 1.87439 0.00025 -0.00002 -0.00040 -0.00042 1.87397 A10 1.90641 -0.00035 -0.00127 0.00008 -0.00120 1.90522 A11 1.93253 -0.00013 -0.00018 0.00025 0.00007 1.93259 A12 1.91908 -0.00014 0.00039 -0.00071 -0.00032 1.91876 A13 1.90604 -0.00003 -0.00096 0.00246 0.00150 1.90754 A14 1.92476 0.00041 0.00198 -0.00164 0.00034 1.92510 A15 1.93948 0.00014 -0.00158 0.00207 0.00049 1.93998 A16 1.96830 -0.00029 -0.00166 0.00069 -0.00096 1.96734 A17 1.85521 0.00002 0.00051 -0.00024 0.00028 1.85549 A18 1.91898 0.00005 -0.00056 0.00046 -0.00009 1.91889 A19 1.90445 0.00001 0.00244 -0.00220 0.00024 1.90469 A20 1.87431 0.00008 0.00114 -0.00106 0.00007 1.87438 A21 1.94535 -0.00077 -0.00049 -0.00069 -0.00118 1.94417 A22 1.89439 0.00011 0.00039 -0.00098 -0.00059 1.89381 A23 1.87791 0.00046 0.00149 -0.00034 0.00114 1.87905 A24 1.89332 0.00006 -0.00241 0.00232 -0.00009 1.89323 A25 1.94436 0.00026 0.00025 0.00055 0.00080 1.94516 A26 1.90772 -0.00010 0.00083 -0.00095 -0.00012 1.90760 A27 2.14884 0.00021 0.00130 -0.00146 -0.00016 2.14868 A28 2.10485 -0.00022 -0.00133 0.00149 0.00016 2.10502 A29 2.02949 0.00001 0.00000 -0.00001 -0.00000 2.02948 A30 1.92054 -0.00008 -0.00297 0.00358 0.00062 1.92116 A31 1.93106 -0.00001 0.00014 -0.00013 0.00001 1.93107 A32 1.92116 0.00003 0.00070 -0.00080 -0.00010 1.92106 A33 1.90072 0.00004 0.00077 -0.00095 -0.00017 1.90055 A34 1.89738 0.00000 0.00064 -0.00094 -0.00030 1.89708 A35 1.89235 0.00001 0.00078 -0.00085 -0.00007 1.89228 A36 1.98188 0.00025 0.00055 -0.00021 0.00034 1.98222 A37 2.11095 -0.00012 0.00063 -0.00110 -0.00047 2.11048 A38 2.19009 -0.00012 -0.00110 0.00124 0.00015 2.19024 A39 2.08224 0.00009 0.00014 -0.00005 0.00009 2.08233 A40 2.04228 -0.00004 -0.00007 0.00001 -0.00006 2.04222 A41 2.15867 -0.00005 -0.00007 0.00003 -0.00004 2.15863 A42 2.13363 0.00001 -0.00016 0.00021 0.00005 2.13368 A43 2.05264 -0.00005 -0.00220 0.00282 0.00062 2.05326 A44 2.09689 0.00004 0.00236 -0.00304 -0.00068 2.09621 A45 2.00018 0.00001 -0.00049 0.00066 0.00017 2.00035 A46 2.07531 -0.00029 -0.00176 0.00169 -0.00007 2.07524 A47 2.20768 0.00028 0.00225 -0.00235 -0.00010 2.20758 A48 2.04917 0.00002 0.00061 -0.00073 -0.00012 2.04905 A49 2.11140 0.00001 0.00022 -0.00026 -0.00004 2.11136 A50 2.12262 -0.00003 -0.00083 0.00099 0.00017 2.12278 A51 2.06793 0.00005 0.00078 -0.00092 -0.00014 2.06778 A52 2.12269 -0.00001 0.00062 -0.00083 -0.00021 2.12248 A53 2.09257 -0.00003 -0.00140 0.00175 0.00035 2.09292 A54 1.92742 0.00031 0.00145 -0.00101 0.00044 1.92786 A55 2.14352 -0.00003 -0.00036 0.00045 0.00009 2.14361 A56 2.21222 -0.00028 -0.00109 0.00054 -0.00054 2.21168 A57 1.92251 0.00005 0.00057 -0.00058 -0.00000 1.92250 A58 2.10868 -0.00006 0.00036 -0.00068 -0.00032 2.10836 A59 2.25199 0.00001 -0.00093 0.00125 0.00032 2.25231 A60 2.06972 -0.00000 0.00043 -0.00057 -0.00014 2.06958 A61 2.08597 0.00005 0.00073 -0.00085 -0.00012 2.08585 A62 2.12749 -0.00004 -0.00117 0.00142 0.00026 2.12775 A63 2.12593 0.00032 0.00187 -0.00174 0.00013 2.12606 A64 2.08344 -0.00023 -0.00168 0.00170 0.00002 2.08346 A65 2.07382 -0.00009 -0.00018 0.00004 -0.00015 2.07367 A66 2.00198 0.00101 0.00245 -0.00085 0.00160 2.00358 A67 2.12340 -0.00046 -0.00083 0.00008 -0.00076 2.12265 A68 2.15778 -0.00055 -0.00162 0.00078 -0.00084 2.15695 A69 2.10912 0.00006 0.00018 -0.00010 0.00008 2.10920 A70 2.10008 -0.00005 -0.00073 0.00082 0.00009 2.10017 A71 2.07395 -0.00001 0.00054 -0.00071 -0.00017 2.07378 A72 2.10848 0.00001 -0.00069 0.00088 0.00020 2.10868 A73 2.07146 -0.00011 -0.00196 0.00221 0.00025 2.07172 A74 2.10324 0.00010 0.00264 -0.00310 -0.00045 2.10279 A75 2.09150 0.00010 0.00092 -0.00099 -0.00007 2.09143 A76 2.10084 0.00005 0.00110 -0.00122 -0.00012 2.10072 A77 2.09084 -0.00015 -0.00202 0.00221 0.00019 2.09103 A78 2.09190 0.00017 0.00168 -0.00182 -0.00014 2.09176 A79 2.10080 -0.00002 0.00034 -0.00042 -0.00008 2.10072 A80 2.09048 -0.00015 -0.00203 0.00224 0.00022 2.09070 A81 2.09154 -0.00024 -0.00192 0.00199 0.00008 2.09162 A82 2.09431 0.00011 0.00064 -0.00061 0.00003 2.09434 A83 2.09733 0.00013 0.00127 -0.00139 -0.00011 2.09722 A84 3.14082 -0.00002 -0.00051 0.00028 -0.00023 3.14060 A85 3.14115 -0.00000 -0.00009 0.00017 0.00009 3.14124 D1 0.00649 0.00000 -0.00020 0.00027 0.00007 0.00656 D2 3.12439 0.00005 0.00395 -0.00324 0.00071 3.12510 D3 -0.00441 -0.00002 -0.00023 -0.00030 -0.00053 -0.00493 D4 3.13178 -0.00002 -0.00028 -0.00013 -0.00040 3.13138 D5 -2.78678 -0.00006 0.00381 -0.00580 -0.00200 -2.78877 D6 -0.70613 -0.00029 0.00356 -0.00684 -0.00328 -0.70941 D7 1.41678 -0.00009 0.00508 -0.00868 -0.00360 1.41318 D8 3.09831 0.00005 -0.00001 0.00075 0.00074 3.09905 D9 0.00130 0.00009 0.00111 0.00076 0.00188 0.00318 D10 -1.00511 0.00021 -0.00056 0.00453 0.00397 -1.00114 D11 1.07899 -0.00012 -0.00358 0.00636 0.00277 1.08177 D12 3.14154 0.00007 -0.00157 0.00451 0.00295 -3.13870 D13 2.08128 0.00015 -0.00203 0.00459 0.00256 2.08384 D14 -2.11780 -0.00018 -0.00504 0.00641 0.00137 -2.11644 D15 -0.05526 0.00001 -0.00303 0.00457 0.00154 -0.05372 D16 -0.00692 -0.00007 -0.00093 -0.00073 -0.00166 -0.00859 D17 -3.14140 -0.00008 -0.00253 0.00181 -0.00072 3.14107 D18 -3.09790 0.00001 0.00043 -0.00077 -0.00034 -3.09823 D19 0.05082 0.00000 -0.00117 0.00178 0.00061 0.05142 D20 -0.00663 0.00001 0.00058 -0.00016 0.00042 -0.00621 D21 -3.12326 -0.00003 -0.00383 0.00358 -0.00025 -3.12351 D22 0.00317 -0.00003 -0.00078 -0.00008 -0.00086 0.00231 D23 -3.13313 -0.00000 0.00026 -0.00041 -0.00016 -3.13329 D24 0.00475 -0.00008 -0.00099 -0.00057 -0.00155 0.00319 D25 3.14038 -0.00004 -0.00099 0.00047 -0.00052 3.13986 D26 0.00911 0.00002 0.00029 0.00036 0.00064 0.00975 D27 -3.13995 0.00002 0.00197 -0.00231 -0.00034 -3.14029 D28 -0.00875 0.00004 0.00046 0.00015 0.00061 -0.00814 D29 3.13893 -0.00000 0.00046 -0.00091 -0.00045 3.13848 D30 -0.91426 0.00001 0.01261 0.00011 0.01271 -0.90155 D31 1.24961 -0.00004 0.00943 0.00282 0.01225 1.26186 D32 -2.98427 -0.00009 0.01022 0.00176 0.01199 -2.97228 D33 -2.98677 0.00036 0.01393 0.00064 0.01457 -2.97220 D34 -0.82290 0.00032 0.01075 0.00336 0.01411 -0.80878 D35 1.22641 0.00027 0.01155 0.00230 0.01384 1.24026 D36 1.18228 -0.00003 0.01184 0.00156 0.01340 1.19568 D37 -2.93703 -0.00008 0.00866 0.00427 0.01294 -2.92409 D38 -0.88772 -0.00013 0.00946 0.00321 0.01267 -0.87505 D39 1.18528 -0.00040 -0.01354 -0.00812 -0.02166 1.16362 D40 -0.89947 -0.00010 -0.01219 -0.00798 -0.02017 -0.91964 D41 -3.00008 -0.00017 -0.01181 -0.00865 -0.02046 -3.02054 D42 -3.04519 -0.00040 -0.01409 -0.00897 -0.02306 -3.06825 D43 1.15325 -0.00010 -0.01273 -0.00884 -0.02157 1.13168 D44 -0.94736 -0.00017 -0.01235 -0.00951 -0.02186 -0.96922 D45 -0.94233 -0.00027 -0.01376 -0.00742 -0.02118 -0.96350 D46 -3.02707 0.00003 -0.01240 -0.00729 -0.01969 -3.04676 D47 1.15551 -0.00004 -0.01202 -0.00796 -0.01998 1.13553 D48 -3.07882 0.00009 -0.00517 0.01343 0.00826 -3.07056 D49 0.06748 0.00015 -0.00105 0.00872 0.00767 0.07514 D50 1.14393 -0.00011 -0.00445 0.01226 0.00781 1.15174 D51 -1.99295 -0.00005 -0.00034 0.00755 0.00722 -1.98574 D52 -0.96674 -0.00016 -0.00557 0.01259 0.00702 -0.95971 D53 2.17956 -0.00011 -0.00145 0.00789 0.00643 2.18599 D54 1.12563 -0.00012 -0.00228 0.00040 -0.00188 1.12375 D55 -0.97559 -0.00011 -0.00141 -0.00066 -0.00207 -0.97767 D56 -3.06679 -0.00015 -0.00292 0.00100 -0.00192 -3.06871 D57 -1.06602 0.00012 0.00140 -0.00233 -0.00093 -1.06695 D58 3.11594 0.00013 0.00227 -0.00339 -0.00112 3.11482 D59 1.02475 0.00009 0.00076 -0.00173 -0.00097 1.02378 D60 -3.11743 -0.00001 -0.00110 -0.00001 -0.00111 -3.11854 D61 1.06453 -0.00000 -0.00022 -0.00108 -0.00130 1.06323 D62 -1.02666 -0.00004 -0.00174 0.00059 -0.00115 -1.02781 D63 1.93488 -0.00008 -0.00013 -0.00181 -0.00194 1.93294 D64 -1.23339 -0.00002 0.00457 -0.00579 -0.00122 -1.23461 D65 -2.17317 -0.00007 -0.00382 0.00175 -0.00207 -2.17524 D66 0.94174 -0.00001 0.00088 -0.00222 -0.00134 0.94040 D67 -0.10312 0.00001 -0.00054 -0.00125 -0.00179 -0.10491 D68 3.01179 0.00007 0.00417 -0.00522 -0.00106 3.01073 D69 0.00212 -0.00002 0.00102 -0.00064 0.00037 0.00250 D70 -3.14055 0.00003 0.00253 -0.00288 -0.00035 -3.14090 D71 3.13920 -0.00007 -0.00294 0.00388 0.00094 3.14014 D72 -0.00347 -0.00002 -0.00142 0.00164 0.00022 -0.00326 D73 3.13951 -0.00002 -0.00245 0.00290 0.00045 3.13995 D74 0.00673 -0.00003 -0.00271 0.00375 0.00104 0.00778 D75 0.00231 0.00003 0.00138 -0.00149 -0.00011 0.00220 D76 -3.13046 0.00002 0.00113 -0.00064 0.00049 -3.12997 D77 -3.14075 0.00005 0.00194 -0.00282 -0.00089 3.14154 D78 0.00152 0.00004 0.00151 -0.00222 -0.00071 0.00080 D79 0.00190 -0.00000 0.00045 -0.00063 -0.00018 0.00172 D80 -3.13902 -0.00001 0.00002 -0.00003 -0.00000 -3.13902 D81 0.00030 -0.00001 -0.00040 0.00037 -0.00003 0.00028 D82 -3.14080 -0.00001 -0.00071 0.00097 0.00025 -3.14054 D83 3.13286 -0.00001 -0.00016 -0.00047 -0.00063 3.13223 D84 -0.00824 -0.00000 -0.00048 0.00013 -0.00035 -0.00859 D85 0.00178 0.00003 0.00061 0.00028 0.00089 0.00267 D86 -3.13384 0.00003 0.00066 0.00009 0.00075 -3.13308 D87 3.13761 0.00000 -0.00054 0.00066 0.00013 3.13773 D88 0.00199 -0.00000 -0.00049 0.00048 -0.00001 0.00198 D89 -3.02552 -0.00003 0.00078 -0.00214 -0.00135 -3.02687 D90 0.11700 -0.00003 0.00107 -0.00260 -0.00154 0.11546 D91 0.12206 0.00000 0.00197 -0.00253 -0.00056 0.12150 D92 -3.01860 -0.00000 0.00225 -0.00300 -0.00075 -3.01935 D93 -3.14156 -0.00001 -0.00027 0.00011 -0.00016 3.14147 D94 0.00098 0.00002 0.00064 -0.00061 0.00003 0.00101 D95 -0.00065 -0.00000 0.00016 -0.00049 -0.00033 -0.00098 D96 -3.14129 0.00003 0.00107 -0.00121 -0.00014 -3.14144 D97 3.14052 0.00002 0.00025 0.00000 0.00026 3.14077 D98 -0.00203 -0.00001 -0.00066 0.00073 0.00007 -0.00197 D99 -0.00156 0.00001 0.00057 -0.00058 -0.00002 -0.00158 D100 3.13908 -0.00001 -0.00035 0.00014 -0.00021 3.13887 D101 -3.13508 -0.00000 0.00050 -0.00072 -0.00023 -3.13530 D102 0.01563 0.00000 0.00117 -0.00148 -0.00031 0.01532 D103 0.00559 0.00000 0.00022 -0.00026 -0.00004 0.00555 D104 -3.12688 0.00001 0.00089 -0.00101 -0.00012 -3.12700 D105 3.13614 0.00000 -0.00066 0.00088 0.00022 3.13636 D106 -0.00355 -0.00000 -0.00070 0.00093 0.00023 -0.00333 D107 -0.00456 -0.00000 -0.00039 0.00043 0.00004 -0.00452 D108 3.13894 -0.00000 -0.00043 0.00047 0.00005 3.13898 D109 -0.00280 0.00000 0.00011 -0.00011 -0.00000 -0.00280 D110 -3.14009 0.00000 0.00026 -0.00025 0.00002 -3.14007 D111 3.12981 -0.00000 -0.00056 0.00064 0.00008 3.12990 D112 -0.00748 -0.00000 -0.00041 0.00051 0.00010 -0.00738 D113 0.00074 0.00000 0.00024 -0.00023 0.00001 0.00074 D114 -3.13949 -0.00000 0.00004 -0.00009 -0.00005 -3.13954 D115 3.14040 0.00000 0.00027 -0.00027 -0.00000 3.14040 D116 0.00017 -0.00000 0.00007 -0.00013 -0.00006 0.00011 D117 -0.00112 -0.00000 -0.00027 0.00031 0.00004 -0.00107 D118 -3.14100 0.00000 -0.00001 0.00013 0.00011 -3.14089 D119 3.13620 -0.00000 -0.00041 0.00043 0.00003 3.13623 D120 -0.00368 0.00000 -0.00016 0.00025 0.00010 -0.00359 D121 0.00214 -0.00000 0.00009 -0.00014 -0.00005 0.00209 D122 -3.14117 -0.00001 -0.00016 0.00004 -0.00012 -3.14128 D123 -3.14081 0.00000 0.00029 -0.00028 0.00001 -3.14080 D124 -0.00093 -0.00000 0.00004 -0.00010 -0.00006 -0.00099 Item Value Threshold Converged? Maximum Force 0.001009 0.000002 NO RMS Force 0.000214 0.000001 NO Maximum Displacement 0.146411 0.000006 NO RMS Displacement 0.025163 0.000004 NO Predicted change in Energy=-2.764499D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740384 -1.732977 2.565490 2 9 0 -3.564904 -1.050922 1.762637 3 9 0 -7.013215 -1.083884 -1.394688 4 8 0 -0.868345 0.257285 -1.273951 5 7 0 -2.096747 2.030417 0.706820 6 7 0 1.541308 -1.031839 0.236872 7 7 0 -1.780063 2.728781 -0.403229 8 7 0 -3.470910 3.733404 0.697423 9 7 0 8.623062 0.998963 -1.651990 10 6 0 -1.551146 -0.224831 -0.147770 11 6 0 -0.889481 -1.579958 0.253450 12 6 0 -1.408596 0.793412 1.006363 13 6 0 -3.031930 -0.459785 -0.470156 14 6 0 -0.800429 -2.526846 -0.944639 15 6 0 0.471276 -1.402214 0.869191 16 6 0 -3.965569 -0.859411 0.485626 17 6 0 -3.513703 -0.282384 -1.768728 18 6 0 2.640448 -0.980277 1.063048 19 6 0 -5.304415 -1.075596 0.207610 20 6 0 -4.848849 -0.487720 -2.099467 21 6 0 -3.108187 2.639465 1.344844 22 6 0 2.391795 -1.327360 2.367611 23 6 0 -5.724225 -0.881448 -1.099760 24 6 0 3.933386 -0.566384 0.500118 25 6 0 -2.633830 3.738740 -0.364571 26 6 0 5.117408 -0.621555 1.249217 27 6 0 3.990959 -0.101831 -0.821472 28 6 0 6.323587 -0.219572 0.701172 29 6 0 5.192648 0.301743 -1.380188 30 6 0 6.368325 0.246396 -0.620366 31 6 0 7.611457 0.661377 -1.189873 32 1 0 -1.537681 -2.025006 1.015039 33 1 0 -0.346688 1.012135 1.146162 34 1 0 -1.821309 0.402176 1.936378 35 1 0 -0.138531 -2.108424 -1.704220 36 1 0 -1.788292 -2.685559 -1.384584 37 1 0 -0.403404 -3.495035 -0.628819 38 1 0 -1.043327 1.215981 -1.331094 39 1 0 -2.804336 0.017507 -2.531852 40 1 0 -5.992727 -1.383584 0.985516 41 1 0 -5.211541 -0.347835 -3.111500 42 1 0 -3.534404 2.260620 2.263463 43 1 0 3.073996 -1.360884 3.205022 44 1 0 -2.643282 4.502653 -1.129786 45 1 0 5.103458 -0.989746 2.269880 46 1 0 3.074680 -0.062238 -1.399886 47 1 0 7.235111 -0.266906 1.287398 48 1 0 5.228372 0.661772 -2.402988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432300 0.000000 3 F 8.730558 4.675536 0.000000 4 O 4.614159 4.266580 6.290687 0.000000 5 N 5.066271 3.572797 6.187638 2.928553 0.000000 6 N 2.560378 5.329327 8.708878 3.122636 4.778463 7 N 5.922266 4.707737 6.550213 2.774470 1.349152 8 N 7.148846 4.902376 6.334913 4.768970 2.188282 9 N 9.348115 12.822177 15.776490 9.527844 11.024618 10 C 3.858419 2.896084 5.668067 1.402475 2.472680 11 C 2.832914 3.116956 6.361020 2.389322 3.833776 12 C 3.664920 2.936525 6.379737 2.403983 1.446879 13 C 5.006648 2.370414 4.134596 2.416895 2.908770 14 C 3.914759 4.141258 6.394013 2.804361 5.017609 15 C 1.749073 4.148783 7.825860 3.023504 4.289996 16 C 5.218711 1.352022 3.588052 3.733085 3.448554 17 C 6.243951 3.614389 3.609556 2.744807 3.672213 18 C 2.536559 6.245062 9.962149 4.393717 5.624250 19 C 6.521606 2.333370 2.342525 4.863159 4.492845 20 C 7.385933 4.108716 2.352999 4.132907 4.668010 21 C 5.951447 3.741937 6.051249 4.189243 1.342022 22 C 1.711969 5.993719 10.132541 5.138149 5.846358 23 C 7.479995 3.589527 1.337707 4.990654 4.990118 24 C 3.977683 7.619257 11.121428 5.184821 6.568760 25 C 7.064720 5.322854 6.595291 4.008047 2.086793 26 C 4.703847 8.708071 12.424009 6.554996 7.705270 27 C 4.969748 8.041732 11.062769 4.893519 6.628900 28 C 6.077683 9.979985 13.528117 7.473445 8.715762 29 C 6.287378 9.402221 12.284269 6.062086 7.776837 30 C 6.763233 10.297124 13.469775 7.266132 8.752234 31 C 8.188243 11.685903 14.729865 8.489841 9.986037 32 H 2.771057 2.370100 6.055904 3.300960 4.105363 33 H 3.275952 3.872100 7.435846 2.588218 2.071865 34 H 3.393660 2.276357 6.345098 3.351917 2.058847 35 H 4.375372 4.987728 6.957497 2.512834 5.174719 36 H 4.785886 3.966533 5.464914 3.085267 5.168127 37 H 3.823181 4.657020 7.077416 3.835658 5.931438 38 H 5.202053 4.590030 6.397890 0.976209 2.434357 39 H 6.450747 4.490282 4.496762 2.321179 3.878335 40 H 6.924823 2.570779 2.607027 5.835832 5.187652 41 H 8.340998 5.192586 2.595234 4.754588 5.471525 42 H 5.857803 3.349338 6.055567 4.861535 2.131429 43 H 2.448101 6.800849 11.089901 6.182372 6.669222 44 H 7.999209 6.329114 7.097597 4.603731 3.127902 45 H 4.435786 8.683406 12.659056 7.055229 7.962883 46 H 4.895357 7.420453 10.139497 3.957953 5.963310 47 H 6.779702 10.838858 14.521564 8.514768 9.627997 48 H 7.110741 9.879649 12.406468 6.213557 8.074743 6 7 8 9 10 6 N 0.000000 7 N 5.058013 0.000000 8 N 6.931233 2.253812 0.000000 9 N 7.605472 10.619637 12.619868 0.000000 10 C 3.219081 2.973464 4.479673 10.357358 0.000000 11 C 2.491875 4.448550 5.923910 10.038426 1.560496 12 C 3.553251 2.422930 3.604461 10.379945 1.545691 13 C 4.662793 3.426165 4.374789 11.805233 1.533577 14 C 3.019063 5.373492 7.001326 10.086320 2.549088 15 C 1.296909 4.873674 6.476489 8.864176 2.551594 16 C 5.515188 4.294371 4.624230 12.903356 2.575524 17 C 5.489740 3.733257 4.712780 12.204775 2.546065 18 C 1.375985 5.953822 7.726653 6.861523 4.427893 19 C 6.845925 5.221826 5.169927 14.203399 3.864858 20 C 6.825587 4.758208 5.247780 13.561078 3.840973 21 C 6.026929 2.197191 1.321902 12.218611 3.585591 22 C 2.313160 6.444706 7.922889 7.771593 4.805152 23 C 7.388990 5.392154 5.440970 14.480523 4.330360 24 C 2.451119 6.657150 8.564503 5.392119 5.533218 25 C 6.368040 1.323038 1.352244 11.656819 4.114499 26 C 3.739207 7.844134 9.645173 4.830392 6.824850 27 C 2.825916 6.441427 8.526169 4.833000 5.584257 28 C 4.872940 8.693770 10.562112 3.508530 7.920363 29 C 4.210179 7.447393 9.547251 3.511088 6.875673 30 C 5.066442 8.520893 10.521708 2.591225 7.947542 31 C 6.461369 9.648503 11.654102 1.162266 9.264159 32 H 3.327476 4.966762 6.082560 10.931520 2.143113 33 H 2.927314 2.720671 4.167426 9.396076 2.157559 34 H 4.031366 3.299781 3.918326 11.059721 2.193125 35 H 2.783654 5.271219 7.141400 9.296456 2.822399 36 H 4.055878 5.502563 6.954786 11.047330 2.764259 37 H 3.255558 6.378242 7.963595 10.135087 3.498994 38 H 3.767168 1.921530 4.042952 9.674148 1.932376 39 H 5.258477 3.595995 4.967941 11.503167 2.704267 40 H 7.579305 6.048694 5.711929 15.041750 4.728074 41 H 7.568383 5.345590 5.847581 13.976419 4.711403 42 H 6.380455 3.226164 2.150722 12.834584 3.990592 43 H 3.356683 7.301146 8.664620 7.742841 5.824412 44 H 7.071715 2.102297 2.148349 11.810125 4.950375 45 H 4.101684 8.267758 9.914664 5.632374 7.121368 46 H 2.443427 5.687850 7.851774 5.654578 4.795049 47 H 5.840216 9.649130 11.444188 3.488386 8.902796 48 H 4.840622 7.575601 9.732676 3.493081 7.199579 11 12 13 14 15 11 C 0.000000 12 C 2.543470 0.000000 13 C 2.523585 2.527019 0.000000 14 C 1.529688 3.898767 3.078551 0.000000 15 C 1.504124 2.893701 3.867102 2.484353 0.000000 16 C 3.167872 3.088867 1.394597 3.852806 4.486352 17 C 3.558011 3.645537 1.396376 3.616433 4.908431 18 C 3.670893 4.420853 5.898940 4.273443 2.218314 19 C 4.443887 4.394155 2.450056 4.870287 5.822626 20 C 4.733476 4.808619 2.440620 4.677752 6.160597 21 C 4.890534 2.532013 3.592407 6.103953 5.419776 22 C 3.911553 4.560004 6.182426 4.753951 2.437059 23 C 5.068910 5.085820 2.796900 5.193762 6.521671 24 C 4.934391 5.535530 7.033379 5.323507 3.580646 25 C 5.631452 3.472120 4.218679 6.554037 6.131334 26 C 6.163830 6.682054 8.330314 6.592718 4.726562 27 C 5.211431 5.770410 7.040776 5.371523 4.115520 28 C 7.353873 7.804225 9.431618 7.667059 5.972973 29 C 6.572812 7.036603 8.309739 6.641354 5.500411 30 C 7.534910 7.964042 9.427940 7.693312 6.301736 31 C 8.909136 9.284516 10.726449 8.999151 7.712349 32 H 1.094645 2.821385 2.624595 2.153073 2.108328 33 H 2.794728 1.093175 3.462594 4.135422 2.564149 34 H 2.762137 1.090104 2.828425 4.233394 3.106551 35 H 2.162331 4.169049 3.551434 1.090939 2.737342 36 H 2.171031 4.238400 2.708668 1.092985 3.439786 37 H 2.163837 4.698405 4.018342 1.093052 2.718271 38 H 3.217410 2.403267 2.739335 3.770557 3.740351 39 H 3.738512 3.881892 2.128426 3.606746 4.930754 40 H 5.159225 5.074840 3.426178 5.656192 6.465076 41 H 5.614377 5.720282 3.426359 5.375992 7.017979 42 H 5.077972 2.872640 3.889184 6.378586 5.604090 43 H 4.946607 5.437714 7.183401 5.795716 3.497423 44 H 6.479762 4.454890 5.021150 7.269404 6.968775 45 H 6.350564 6.868987 8.600768 6.895773 4.856869 46 H 4.555388 5.159645 6.189760 4.614976 3.704316 47 H 8.294705 8.713032 10.418173 8.640556 6.871192 48 H 7.036344 7.462597 8.557239 6.974275 6.131652 16 17 18 19 20 16 C 0.000000 17 C 2.370497 0.000000 18 C 6.632306 6.810255 0.000000 19 C 1.384391 2.782400 7.991352 0.000000 20 C 2.756999 1.390743 8.144548 2.423993 0.000000 21 C 3.703443 4.289053 6.799172 4.463003 4.967138 22 C 6.646572 7.285340 1.372654 7.997539 8.549075 23 C 2.367870 2.385960 8.640327 1.386777 1.385900 24 C 7.904401 7.790215 1.469655 9.256448 9.159240 25 C 4.862033 4.349170 7.219780 5.535093 5.077316 26 C 9.118121 9.149815 2.509716 10.483582 10.514650 27 C 8.098690 7.566363 2.479307 9.402723 8.940044 28 C 10.311284 10.142811 3.778246 11.669910 11.521232 29 C 9.418199 8.734570 3.758551 10.705442 10.098131 30 C 10.451574 9.962571 4.270325 11.776505 11.338062 31 C 11.796085 11.180114 5.699265 13.106860 12.546195 32 H 2.744728 3.832852 4.307031 3.967570 4.798669 33 H 4.127383 4.494702 3.591600 5.460637 5.749184 34 H 2.879954 4.130452 4.751963 4.159865 5.123081 35 H 4.582759 3.838016 4.080834 5.604300 4.996998 36 H 3.401917 2.983263 5.339722 4.182127 3.835174 37 H 4.569193 4.614594 4.295516 5.529305 5.564955 38 H 4.018362 2.922222 4.911788 5.076988 4.239692 39 H 3.350018 1.084202 6.600345 3.866513 2.149940 40 H 2.152676 3.865755 8.642937 1.083405 3.410007 41 H 3.841025 2.165635 8.915187 3.399228 1.084124 42 H 3.616794 4.767165 7.076242 4.299977 5.321305 43 H 7.563205 8.324610 2.218305 8.903013 9.574523 44 H 5.754105 4.905350 7.923941 6.323536 5.541536 45 H 9.243798 9.542860 2.742801 10.610568 10.880792 46 H 7.331831 6.602370 2.664094 8.591866 7.965723 47 H 11.244960 11.174844 4.655122 12.611884 12.551561 48 H 9.756365 8.815758 4.626779 10.989690 10.147110 21 22 23 24 25 21 C 0.000000 22 C 6.857955 0.000000 23 C 5.021610 8.836926 0.000000 24 C 7.782980 2.538329 9.794300 0.000000 25 C 2.086988 7.641144 5.606887 7.900006 0.000000 26 C 8.848944 3.029511 11.096226 1.402177 9.038704 27 C 7.912363 3.772200 9.750387 1.402043 7.671152 28 C 9.876576 4.411712 12.199639 2.423585 9.850856 29 C 9.044036 4.954266 10.984384 2.423827 8.608030 30 C 9.969609 5.217040 12.154489 2.800897 9.659228 31 C 11.191442 6.622359 13.424934 4.229855 10.729268 32 H 4.932803 4.213898 4.827758 5.685533 6.027075 33 H 3.211472 3.803217 6.127620 4.607399 3.866226 34 H 2.647911 4.574658 5.108677 6.009780 4.133669 35 H 6.376369 4.857202 5.750723 4.880317 6.496961 36 H 6.127624 5.778996 4.339067 6.385969 6.559495 37 H 6.988797 4.635789 5.946744 5.353432 7.574440 38 H 3.667505 5.652350 5.134543 5.594447 3.134993 39 H 4.689963 7.267267 3.374130 7.411523 4.309728 40 H 4.963326 8.497855 2.161622 9.971516 6.272410 41 H 5.762556 9.422889 2.143522 9.834695 5.557905 42 H 1.081224 6.928512 5.096977 8.177360 3.146814 43 H 7.594896 1.080639 9.806615 2.947251 8.445558 44 H 3.132315 8.460073 6.203358 8.461931 1.081298 45 H 9.025407 2.734347 11.340411 2.163415 9.442698 46 H 7.284269 4.032480 8.842053 2.145124 6.935877 47 H 10.744026 5.074360 13.191685 3.407475 10.778227 48 H 9.351777 5.895883 11.137294 3.407842 8.685453 26 27 28 29 30 26 C 0.000000 27 C 2.413867 0.000000 28 C 1.384489 2.788092 0.000000 29 C 2.787815 1.385313 2.425459 0.000000 30 C 2.411114 2.411135 1.401995 1.400932 0.000000 31 C 3.716901 3.718362 2.451679 2.452794 1.428959 32 H 6.805492 6.134919 8.072028 7.513201 8.386819 33 H 5.704026 4.891593 6.797624 6.129547 6.985584 34 H 7.047412 6.453078 8.261454 7.759206 8.580869 35 H 6.209546 4.675291 7.149310 5.859639 7.004219 36 H 7.673703 6.355509 8.731211 7.593254 8.701195 37 H 6.501021 5.555302 7.599338 6.804107 7.736581 38 H 6.927424 5.228802 7.775753 6.302826 7.508516 39 H 8.801075 7.008258 9.686466 8.084483 9.372507 40 H 11.139359 10.226538 12.374464 11.556361 12.571050 41 H 11.215078 9.486346 12.149572 10.567239 11.859686 42 H 9.175483 8.469303 10.284556 9.657889 10.508930 43 H 2.923579 4.317255 4.258133 5.317628 5.298070 44 H 9.599244 8.081428 10.298377 8.894501 9.979193 45 H 1.085133 3.403308 2.131368 3.872841 3.388430 46 H 3.391655 1.084296 3.872286 2.149106 3.398677 47 H 2.147533 3.872868 1.084794 3.407497 2.157397 48 H 3.872704 2.148366 3.407649 1.084904 2.156333 31 32 33 34 35 31 C 0.000000 32 H 9.786982 0.000000 33 H 8.301335 3.264947 0.000000 34 H 9.940709 2.611613 1.780730 0.000000 35 H 8.246130 3.059240 4.231535 4.731681 0.000000 36 H 9.979739 2.501465 4.706999 4.534753 1.776785 37 H 9.045913 2.479887 4.844415 4.876366 1.774637 38 H 8.673685 4.031467 2.581406 3.455997 3.465479 39 H 10.521608 4.284473 4.533994 4.591230 3.508714 40 H 13.927957 4.501081 6.135392 4.636141 6.483184 41 H 13.005401 5.773948 6.606360 6.126766 5.551175 42 H 11.777662 4.889995 3.601196 2.548626 6.809038 43 H 6.632736 5.148267 4.644482 5.355544 5.914373 44 H 10.950739 6.959379 4.757940 5.185645 7.092960 45 H 4.581065 6.837479 5.913913 7.071143 6.672583 46 H 4.598921 5.564008 4.397999 5.942814 3.821546 47 H 2.672118 8.951366 7.690225 9.104261 8.167714 48 H 2.674087 8.042460 6.618196 8.282240 6.079960 36 37 38 39 40 36 H 0.000000 37 H 1.773232 0.000000 38 H 3.972386 4.805868 0.000000 39 H 3.107271 4.660897 2.445264 0.000000 40 H 4.998978 6.189090 6.051528 4.949825 0.000000 41 H 4.490637 6.259933 4.794724 2.502819 4.297507 42 H 6.389197 7.162124 4.496396 5.344118 4.577851 43 H 6.816238 5.598683 6.645972 8.328654 9.334462 44 H 7.243363 8.320519 3.660955 4.701942 7.095144 45 H 7.982927 6.708536 7.457561 9.306149 11.177210 46 H 5.525445 4.947293 4.312372 5.987531 9.468577 47 H 9.716541 8.511146 8.808404 10.745141 13.278320 48 H 7.840622 7.221055 6.386729 8.059534 11.898677 41 42 43 44 45 41 H 0.000000 42 H 6.205404 0.000000 43 H 10.467801 7.594260 0.000000 44 H 5.835269 4.163526 9.266008 0.000000 45 H 11.652061 9.229171 2.265160 10.086435 0.000000 46 H 8.465970 7.905428 4.784524 7.321630 4.294578 47 H 13.201363 11.105113 4.710514 11.232725 2.455954 48 H 10.512521 10.055761 6.338947 8.850783 4.957702 46 47 48 46 H 0.000000 47 H 4.957073 0.000000 48 H 2.483706 4.302138 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2762111 0.0628173 0.0597767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.0357618883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= -0.000348 -0.000029 0.002406 Rot= 1.000000 -0.000051 -0.000110 -0.000003 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3361 2828. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 4.46D-15 for 1449 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74034919 A.U. after 10 cycles NFock= 10 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 -0.000202469 -0.000048017 0.000067427 2 9 0.000000367 -0.000353033 0.000102426 3 9 0.000205111 0.000021404 0.000069009 4 8 -0.000078128 -0.000657120 0.000220876 5 7 0.000057027 -0.000263375 -0.000163480 6 7 -0.000001772 -0.000025279 0.000201916 7 7 -0.000016532 0.000049807 0.000124701 8 7 0.000014135 -0.000029579 0.000038331 9 7 -0.000185930 -0.000056398 0.000087572 10 6 0.000099998 0.000180926 -0.000205821 11 6 0.000028553 0.000156880 -0.000228187 12 6 0.000277276 0.000187860 -0.000013326 13 6 0.000012461 0.000148153 -0.000088004 14 6 -0.000008645 0.000061364 0.000014290 15 6 0.000347416 -0.000099096 -0.000072977 16 6 -0.000048502 0.000086002 -0.000172855 17 6 0.000083029 -0.000168439 0.000088420 18 6 -0.000090527 0.000087423 -0.000204567 19 6 0.000029411 0.000014863 -0.000057020 20 6 0.000006437 -0.000058816 0.000120618 21 6 0.000107397 0.000611783 -0.000458090 22 6 -0.000006216 -0.000024909 0.000013297 23 6 -0.000278581 -0.000021686 -0.000122783 24 6 0.000058664 0.000024993 -0.000107087 25 6 -0.000370896 -0.000215279 0.000504744 26 6 -0.000105115 0.000094822 -0.000257874 27 6 -0.000088031 -0.000112509 0.000230973 28 6 -0.000230257 0.000029708 -0.000202180 29 6 0.000117561 -0.000093628 0.000362221 30 6 0.000037123 0.000008859 0.000012985 31 6 0.000384121 0.000111785 -0.000158900 32 1 -0.000184865 -0.000107552 0.000208344 33 1 0.000014039 0.000012099 -0.000095214 34 1 0.000066234 0.000056117 -0.000085280 35 1 -0.000015306 0.000089318 0.000113921 36 1 -0.000083761 0.000026945 -0.000009947 37 1 0.000009744 -0.000031796 0.000021790 38 1 0.000092632 0.000227060 -0.000006744 39 1 0.000138704 0.000071330 0.000060308 40 1 0.000006963 0.000018797 -0.000050051 41 1 -0.000022426 -0.000003930 0.000059392 42 1 -0.000067367 0.000025531 0.000002402 43 1 -0.000038474 0.000010346 -0.000062422 44 1 -0.000026567 -0.000001549 0.000053235 45 1 -0.000032455 -0.000036925 0.000052668 46 1 -0.000143250 -0.000048193 0.000055175 47 1 0.000055387 0.000038835 -0.000089656 48 1 0.000076283 0.000004100 0.000025424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657120 RMS 0.000157554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000523178 RMS 0.000144973 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= -7.83D-06 DEPred=-2.76D-05 R= 2.83D-01 Trust test= 2.83D-01 RLast= 7.78D-02 DXMaxT set to 2.52D-01 ITU= 0 1 -1 0 Eigenvalues --- 0.00243 0.00377 0.00673 0.00694 0.00817 Eigenvalues --- 0.00964 0.01163 0.01270 0.01482 0.01696 Eigenvalues --- 0.01697 0.01699 0.01713 0.01794 0.01861 Eigenvalues --- 0.01985 0.02069 0.02076 0.02138 0.02145 Eigenvalues --- 0.02163 0.02181 0.02182 0.02183 0.02193 Eigenvalues --- 0.02212 0.02218 0.02235 0.02242 0.02268 Eigenvalues --- 0.02270 0.02281 0.02299 0.02368 0.02499 Eigenvalues --- 0.02532 0.02568 0.02761 0.03800 0.04713 Eigenvalues --- 0.04834 0.05181 0.05520 0.05626 0.05698 Eigenvalues --- 0.05821 0.06431 0.07420 0.09130 0.12814 Eigenvalues --- 0.13042 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16052 0.16218 0.16924 Eigenvalues --- 0.17053 0.18326 0.19047 0.21373 0.22098 Eigenvalues --- 0.22462 0.22802 0.23265 0.23619 0.23851 Eigenvalues --- 0.24114 0.24413 0.24635 0.24812 0.24996 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25855 Eigenvalues --- 0.26168 0.27615 0.28672 0.29130 0.29620 Eigenvalues --- 0.29915 0.30866 0.32194 0.33275 0.34391 Eigenvalues --- 0.34446 0.34460 0.34516 0.34716 0.34949 Eigenvalues --- 0.35307 0.35392 0.35407 0.35462 0.35488 Eigenvalues --- 0.35536 0.35616 0.35814 0.35825 0.35888 Eigenvalues --- 0.36007 0.39530 0.41146 0.41686 0.42351 Eigenvalues --- 0.42806 0.43003 0.44773 0.45486 0.45916 Eigenvalues --- 0.46720 0.46907 0.47410 0.47571 0.47718 Eigenvalues --- 0.47821 0.48129 0.48368 0.49957 0.51875 Eigenvalues --- 0.52804 0.53418 0.55590 0.56580 0.59961 Eigenvalues --- 0.61779 0.64746 1.26417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.70635088D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52666 0.35871 0.05398 0.06066 Iteration 1 RMS(Cart)= 0.00900830 RMS(Int)= 0.00002216 Iteration 2 RMS(Cart)= 0.00004636 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30527 -0.00003 0.00035 -0.00022 0.00014 3.30540 R2 3.23515 0.00012 0.00031 -0.00004 0.00027 3.23542 R3 2.55495 0.00015 0.00029 -0.00004 0.00024 2.55520 R4 2.52790 -0.00022 -0.00046 0.00011 -0.00035 2.52755 R5 2.65029 -0.00031 -0.00029 -0.00020 -0.00049 2.64981 R6 1.84477 0.00021 0.00004 -0.00002 0.00002 1.84478 R7 2.54953 -0.00022 0.00010 -0.00040 -0.00029 2.54924 R8 2.73421 0.00028 -0.00014 0.00010 -0.00004 2.73416 R9 2.53605 0.00024 0.00023 0.00012 0.00034 2.53640 R10 2.45080 -0.00027 -0.00033 -0.00000 -0.00033 2.45047 R11 2.60023 -0.00033 -0.00005 -0.00031 -0.00036 2.59987 R12 2.50018 0.00019 0.00004 0.00011 0.00016 2.50034 R13 2.49803 -0.00042 -0.00029 -0.00028 -0.00057 2.49747 R14 2.55537 -0.00043 -0.00016 -0.00019 -0.00036 2.55502 R15 2.19636 -0.00021 -0.00007 -0.00003 -0.00010 2.19627 R16 2.94891 -0.00016 0.00053 -0.00084 -0.00030 2.94861 R17 2.92093 0.00022 0.00021 -0.00020 0.00001 2.92094 R18 2.89804 -0.00009 -0.00004 -0.00009 -0.00014 2.89790 R19 2.89069 -0.00021 -0.00002 -0.00022 -0.00024 2.89045 R20 2.84238 -0.00008 -0.00000 -0.00019 -0.00019 2.84219 R21 2.06858 0.00030 0.00015 0.00021 0.00035 2.06893 R22 2.06580 0.00000 -0.00000 0.00005 0.00005 2.06585 R23 2.06000 -0.00012 -0.00000 -0.00003 -0.00003 2.05996 R24 2.63541 0.00007 -0.00015 0.00011 -0.00003 2.63537 R25 2.63877 -0.00025 0.00001 -0.00024 -0.00023 2.63854 R26 2.06158 -0.00006 -0.00007 0.00002 -0.00005 2.06153 R27 2.06544 0.00008 0.00003 0.00004 0.00007 2.06551 R28 2.06557 0.00004 0.00000 0.00005 0.00005 2.06562 R29 2.61612 0.00003 -0.00008 0.00008 -0.00000 2.61612 R30 2.62812 0.00002 -0.00010 0.00007 -0.00003 2.62809 R31 2.04884 0.00007 0.00004 0.00003 0.00007 2.04892 R32 2.59394 0.00007 -0.00007 0.00013 0.00006 2.59399 R33 2.77725 -0.00007 0.00002 -0.00012 -0.00009 2.77715 R34 2.62063 -0.00008 0.00009 -0.00013 -0.00004 2.62059 R35 2.04734 -0.00005 -0.00001 -0.00005 -0.00006 2.04728 R36 2.61897 -0.00011 0.00007 -0.00013 -0.00007 2.61890 R37 2.04870 -0.00005 0.00002 -0.00007 -0.00006 2.04864 R38 2.04322 0.00002 0.00007 -0.00004 0.00003 2.04325 R39 2.04211 -0.00007 -0.00001 -0.00009 -0.00010 2.04202 R40 2.64973 -0.00020 -0.00017 -0.00009 -0.00026 2.64947 R41 2.64948 -0.00038 0.00002 -0.00041 -0.00038 2.64909 R42 2.04336 -0.00004 0.00003 -0.00010 -0.00007 2.04329 R43 2.61631 0.00007 -0.00006 0.00011 0.00005 2.61635 R44 2.05060 0.00006 0.00009 0.00001 0.00011 2.05071 R45 2.61786 0.00015 -0.00007 0.00018 0.00012 2.61798 R46 2.04902 0.00009 0.00004 0.00010 0.00013 2.04915 R47 2.64939 -0.00026 -0.00004 -0.00023 -0.00027 2.64911 R48 2.04996 -0.00000 0.00004 -0.00003 0.00001 2.04997 R49 2.64738 -0.00017 -0.00005 -0.00013 -0.00019 2.64719 R50 2.05017 -0.00002 0.00006 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Maximum Force 0.000523 0.000002 NO RMS Force 0.000145 0.000001 NO Maximum Displacement 0.058246 0.000006 NO RMS Displacement 0.009005 0.000004 NO Predicted change in Energy=-1.852989D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739367 -1.727605 2.569952 2 9 0 -3.559365 -1.070610 1.756385 3 9 0 -7.008984 -1.080253 -1.399527 4 8 0 -0.863805 0.254270 -1.275677 5 7 0 -2.099899 2.031557 0.705289 6 7 0 1.541876 -1.032878 0.239816 7 7 0 -1.795346 2.729278 -0.408365 8 7 0 -3.483898 3.727113 0.702978 9 7 0 8.622684 0.991136 -1.657042 10 6 0 -1.547808 -0.222716 -0.148361 11 6 0 -0.889125 -1.577986 0.256639 12 6 0 -1.402924 0.798952 1.002453 13 6 0 -3.028668 -0.456425 -0.470959 14 6 0 -0.800701 -2.527044 -0.939617 15 6 0 0.471547 -1.401056 0.872559 16 6 0 -3.961159 -0.866278 0.481581 17 6 0 -3.510986 -0.269825 -1.767907 18 6 0 2.640640 -0.979860 1.066083 19 6 0 -5.299694 -1.082472 0.202092 20 6 0 -4.845889 -0.474597 -2.099899 21 6 0 -3.110051 2.636706 1.349416 22 6 0 2.391189 -1.323357 2.371473 23 6 0 -5.720461 -0.877887 -1.103355 24 6 0 3.933591 -0.567926 0.501876 25 6 0 -2.654714 3.734390 -0.364943 26 6 0 5.118006 -0.621174 1.250236 27 6 0 3.990456 -0.107076 -0.820826 28 6 0 6.323923 -0.220819 0.700362 29 6 0 5.192009 0.294866 -1.381161 30 6 0 6.368271 0.241615 -0.622276 31 6 0 7.611270 0.654902 -1.193650 32 1 0 -1.538828 -2.020198 1.018869 33 1 0 -0.341127 1.023226 1.134273 34 1 0 -1.807218 0.407578 1.936080 35 1 0 -0.137439 -2.110357 -1.698927 36 1 0 -1.788485 -2.684732 -1.380200 37 1 0 -0.405348 -3.495361 -0.622004 38 1 0 -1.035776 1.213374 -1.335229 39 1 0 -2.801894 0.037502 -2.528377 40 1 0 -5.987140 -1.398806 0.977365 41 1 0 -5.209255 -0.327040 -3.110569 42 1 0 -3.527699 2.257304 2.271755 43 1 0 3.073089 -1.354911 3.209142 44 1 0 -2.674105 4.496797 -1.131419 45 1 0 5.104538 -0.986784 2.271893 46 1 0 3.073527 -0.069206 -1.398455 47 1 0 7.235977 -0.266634 1.285893 48 1 0 5.227427 0.652119 -2.404939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424097 0.000000 3 F 8.729993 4.675441 0.000000 4 O 4.613768 4.267874 6.289636 0.000000 5 N 5.066528 3.585845 6.181645 2.934434 0.000000 6 N 2.560508 5.322036 8.706716 3.121021 4.782255 7 N 5.929498 4.715618 6.532760 2.783103 1.348997 8 N 7.146713 4.912586 6.321197 4.779184 2.188691 9 N 9.349102 12.818135 15.770415 9.522703 11.028910 10 C 3.858120 2.897127 5.667913 1.402218 2.472907 11 C 2.832983 3.104327 6.359505 2.388681 3.833544 12 C 3.664690 2.951934 6.381914 2.403582 1.446857 13 C 5.006110 2.370638 4.134527 2.416463 2.904518 14 C 3.915098 4.123088 6.391206 2.802254 5.017418 15 C 1.749145 4.139879 7.824554 3.022943 4.292220 16 C 5.215182 1.352151 3.587979 3.733254 3.451345 17 C 6.245610 3.614447 3.609500 2.743088 3.661178 18 C 2.536845 6.238976 9.960149 4.391817 5.627745 19 C 6.518682 2.333391 2.342405 4.862900 4.493225 20 C 7.387329 4.108686 2.352939 4.131293 4.657290 21 C 5.946002 3.756554 6.047657 4.196753 1.342204 22 C 1.712112 5.987596 10.131278 5.136691 5.848204 23 C 7.479611 3.589650 1.337521 4.989848 4.984429 24 C 3.978047 7.613860 11.118352 5.181767 6.572799 25 C 7.068719 5.329770 6.573494 4.018461 2.086350 26 C 4.705137 8.703732 12.421589 6.551999 7.709222 27 C 4.969212 8.035559 11.057561 4.888897 6.632888 28 C 6.078901 9.975807 13.524592 7.469530 8.719748 29 C 6.287106 9.396556 12.278255 6.056869 7.780829 30 C 6.764075 10.292615 13.464859 7.261544 8.756497 31 C 8.189267 11.681746 14.724299 8.484936 9.990393 32 H 2.771578 2.351216 6.054316 3.300576 4.102420 33 H 3.285683 3.889502 7.436739 2.583088 2.072206 34 H 3.383178 2.299423 6.355965 3.350957 2.058596 35 H 4.374771 4.972910 6.954775 2.509624 5.175612 36 H 4.786422 3.947096 5.461532 3.082806 5.166200 37 H 3.824123 4.635081 7.074270 3.833693 5.931276 38 H 5.201051 4.598170 6.398756 0.976218 2.442437 39 H 6.453611 4.490084 4.497031 2.317851 3.863373 40 H 6.920285 2.570734 2.606771 5.835874 5.191537 41 H 8.343621 5.192521 2.594999 4.752651 5.458191 42 H 5.846048 3.367732 6.061100 4.867520 2.131523 43 H 2.448208 6.795644 11.088889 6.180792 6.670626 44 H 8.005943 6.333966 7.068702 4.614871 3.127398 45 H 4.437609 8.679631 12.658020 7.053126 7.966715 46 H 4.893551 7.412900 10.133077 3.952505 5.966849 47 H 6.781533 10.835458 14.518691 8.511137 9.632101 48 H 7.110226 9.873810 12.399263 6.207787 8.078742 6 7 8 9 10 6 N 0.000000 7 N 5.070603 0.000000 8 N 6.937611 2.254322 0.000000 9 N 7.604771 10.635585 12.634262 0.000000 10 C 3.217638 2.973743 4.480443 10.353185 0.000000 11 C 2.491424 4.451516 5.922511 10.036786 1.560335 12 C 3.550925 2.422924 3.604756 10.374134 1.545694 13 C 4.661264 3.416681 4.368907 11.800687 1.533505 14 C 3.018487 5.375916 7.000868 10.084268 2.548369 15 C 1.296735 4.882543 6.478612 8.863548 2.551187 16 C 5.510862 4.290778 4.623423 12.898712 2.575900 17 C 5.490411 3.713003 4.699098 12.199518 2.545430 18 C 1.375794 5.967384 7.732878 6.861857 4.426199 19 C 6.841854 5.213689 5.165279 14.198198 3.865055 20 C 6.825650 4.736235 5.231205 13.555329 3.840480 21 C 6.028058 2.197002 1.321602 12.223083 3.586117 22 C 2.312935 6.455883 7.925135 7.772859 4.803818 23 C 7.387129 5.375982 5.428727 14.474999 4.330392 24 C 2.450541 6.672391 8.573619 5.392513 5.530615 25 C 6.379965 1.323121 1.352056 11.677956 4.114710 26 C 3.738870 7.859447 9.654006 4.830588 6.822603 27 C 2.824467 6.456821 8.537503 4.833514 5.580139 28 C 4.872321 8.709471 10.572584 3.508631 7.917353 29 C 4.208793 7.462964 9.560090 3.511471 6.871159 30 C 5.065731 8.536912 10.534241 2.591312 7.943834 31 C 6.460725 9.664581 11.667838 1.162215 9.260213 32 H 3.327531 4.965916 6.075744 10.930917 2.143233 33 H 2.928023 2.721231 4.168216 9.388417 2.157220 34 H 4.021027 3.299524 3.918049 11.046896 2.193048 35 H 2.782047 5.276009 7.144508 9.293049 2.820742 36 H 4.055167 5.500547 6.951677 11.044505 2.763490 37 H 3.255494 6.381525 7.962234 10.134363 3.498537 38 H 3.764400 1.932353 4.057891 9.666374 1.932146 39 H 5.260888 3.571170 4.951769 11.497374 2.702762 40 H 7.573900 6.044209 5.711090 15.036584 4.728437 41 H 7.569747 5.319565 5.827191 13.970428 4.710813 42 H 6.376102 3.225965 2.150190 12.832398 3.990918 43 H 3.356369 7.312223 8.666135 7.744784 5.823004 44 H 7.087461 2.102177 2.147835 11.839906 4.950632 45 H 4.101709 8.282590 9.921872 5.632588 7.120051 46 H 2.441014 5.702430 7.863071 5.655469 4.789889 47 H 5.839879 9.664926 11.454498 3.487952 8.900218 48 H 4.839135 7.590799 9.746893 3.493144 7.194531 11 12 13 14 15 11 C 0.000000 12 C 2.543632 0.000000 13 C 2.522884 2.527837 0.000000 14 C 1.529562 3.898277 3.077490 0.000000 15 C 1.504024 2.893190 3.866378 2.484038 0.000000 16 C 3.161411 3.096589 1.394579 3.842713 4.481934 17 C 3.561492 3.641580 1.396253 3.623086 4.910429 18 C 3.670449 4.417990 5.897249 4.273107 2.218067 19 C 4.438652 4.400585 2.449998 4.861197 5.818784 20 C 4.735686 4.806300 2.440506 4.682130 6.161896 21 C 4.887770 2.532194 3.589965 6.102220 5.418372 22 C 3.911243 4.557818 6.181088 4.753982 2.436761 23 C 5.067695 5.087961 2.797017 5.191394 6.520652 24 C 4.933452 5.531485 7.030782 5.322552 3.580120 25 C 5.632496 3.471822 4.208802 6.555393 6.138219 26 C 6.163468 6.678374 8.328142 6.592335 4.726567 27 C 5.209110 5.764875 7.036516 5.368943 4.113959 28 C 7.353017 7.799703 9.428599 7.666060 5.972681 29 C 6.570400 7.030567 8.304965 6.638577 5.498924 30 C 7.533475 7.958759 9.424045 7.691576 6.301131 31 C 8.907629 9.278972 10.722202 8.997253 7.711798 32 H 1.094833 2.822472 2.623852 2.153461 2.108637 33 H 2.799437 1.093201 3.462515 4.137227 2.570229 34 H 2.757876 1.090086 2.834128 4.230215 3.097580 35 H 2.161641 4.166892 3.550015 1.090915 2.736149 36 H 2.170939 4.238130 2.707421 1.093022 3.439548 37 H 2.163881 4.698419 4.017432 1.093078 2.718230 38 H 3.216713 2.402354 2.739856 3.768620 3.739197 39 H 3.744970 3.873459 2.127994 3.620197 4.934696 40 H 5.151826 5.083877 3.426117 5.643306 6.459538 41 H 5.618406 5.716027 3.426258 5.384088 7.020708 42 H 5.072693 2.872731 3.890480 6.374906 5.597796 43 H 4.946329 5.435374 7.182051 5.795890 3.497109 44 H 6.481964 4.454590 5.009624 7.271918 6.978232 45 H 6.350965 6.866396 8.599626 6.896234 4.857403 46 H 4.551743 5.153317 6.184414 4.610981 3.701571 47 H 8.294353 8.708985 10.415637 8.640054 6.871337 48 H 7.033461 7.456101 8.551740 6.970837 6.129919 16 17 18 19 20 16 C 0.000000 17 C 2.370360 0.000000 18 C 6.628596 6.810151 0.000000 19 C 1.384388 2.782223 7.987861 0.000000 20 C 2.756847 1.390726 8.144130 2.423760 0.000000 21 C 3.707886 4.280931 6.799285 4.465778 4.958943 22 C 6.643262 7.285606 1.372683 7.994618 8.549202 23 C 2.367974 2.386032 8.638569 1.386756 1.385864 24 C 7.900411 7.788613 1.469605 9.252469 9.157358 25 C 4.856908 4.328423 7.232756 5.524456 5.052415 26 C 9.114940 9.148340 2.509962 10.480452 10.513044 27 C 8.093259 7.562743 2.478746 9.397056 8.936000 28 C 10.307638 10.140029 3.778422 11.666156 11.518271 29 C 9.412680 8.729867 3.758113 10.699513 10.092971 30 C 10.447155 9.958602 4.270573 11.771755 11.333743 31 C 11.791586 11.175396 5.699649 13.101891 12.541047 32 H 2.736401 3.836578 4.307260 3.961132 4.801276 33 H 4.135319 4.488054 3.592762 5.467203 5.744234 34 H 2.894432 4.132943 4.739759 4.174249 5.128439 35 H 4.574186 3.843584 4.079342 5.596365 5.000599 36 H 3.390208 2.991505 5.339292 4.171267 3.840623 37 H 4.557824 4.621922 4.295978 5.518676 5.570242 38 H 4.022887 2.917834 4.908422 5.080872 4.236854 39 H 3.349711 1.084240 6.601238 3.866369 2.150292 40 H 2.152670 3.865547 8.638401 1.083373 3.409717 41 H 3.840842 2.165672 8.915798 3.398908 1.084095 42 H 3.626206 4.765031 7.069744 4.310171 5.320927 43 H 7.560356 8.324570 2.218192 8.900566 9.574502 44 H 5.746378 4.881206 7.941619 6.308741 5.510840 45 H 9.241568 9.542602 2.743140 10.608547 10.880528 46 H 7.325071 6.597920 2.662824 8.584829 7.960749 47 H 11.241990 11.172417 4.655548 12.608857 12.549037 48 H 9.750263 8.809974 4.626318 10.982972 10.140721 21 22 23 24 25 21 C 0.000000 22 C 6.854950 0.000000 23 C 5.018236 8.835821 0.000000 24 C 7.784656 2.538714 9.791504 0.000000 25 C 2.085970 7.650485 5.587232 7.916253 0.000000 26 C 8.850115 3.030802 11.094037 1.402040 9.055104 27 C 7.915522 3.771971 9.745557 1.401840 7.689147 28 C 9.878593 4.413003 12.196406 2.423545 9.868864 29 C 9.047899 4.954341 10.978822 2.423604 8.627520 30 C 9.973095 5.218128 12.149986 2.801204 9.678841 31 C 11.195600 6.623659 13.419860 4.230301 10.749904 32 H 4.925927 4.214281 4.826465 5.685397 6.022908 33 H 3.211938 3.808237 6.128494 4.604878 3.866619 34 H 2.647746 4.562053 5.118990 5.997119 4.132873 35 H 6.376788 4.856077 5.748376 4.878105 6.502097 36 H 6.124952 5.779106 4.336100 6.384766 6.556388 37 H 6.985997 4.636715 5.944181 5.353445 7.575951 38 H 3.679105 5.649667 5.135505 5.589507 3.149276 39 H 4.678473 7.268327 3.374412 7.410515 4.285918 40 H 4.970052 8.493858 2.161451 9.966812 6.265505 41 H 5.751688 9.424022 2.143285 9.833586 5.528052 42 H 1.081242 6.918404 5.101862 8.172224 3.145801 43 H 7.590968 1.080589 9.805697 2.947727 8.454750 44 H 3.131219 8.473586 6.178051 8.484145 1.081261 45 H 9.025526 2.735957 11.339522 2.163219 9.457715 46 H 7.287619 4.031232 8.836021 2.144688 6.953290 47 H 10.745869 5.076132 13.189064 3.407523 10.796259 48 H 9.356672 5.895834 11.130646 3.407653 8.705752 26 27 28 29 30 26 C 0.000000 27 C 2.413496 0.000000 28 C 1.384515 2.787834 0.000000 29 C 2.787267 1.385374 2.424850 0.000000 30 C 2.411197 2.411433 1.401851 1.400833 0.000000 31 C 3.717165 3.718857 2.451822 2.453082 1.429098 32 H 6.806191 6.133311 8.072303 7.511580 8.386380 33 H 5.702599 4.884937 6.794029 6.121562 6.979428 34 H 7.034731 6.440375 8.248475 7.746353 8.568043 35 H 6.207651 4.671586 7.146758 5.855689 7.001087 36 H 7.673140 6.352431 8.729879 7.589816 8.698887 37 H 6.501821 5.553657 7.599630 6.802393 7.736079 38 H 6.922371 5.222184 7.769538 6.295322 7.501502 39 H 8.799806 7.005188 9.683596 8.079903 9.368394 40 H 11.135683 10.220298 12.370395 11.550089 12.566066 41 H 11.214074 9.482933 12.146962 10.562383 11.855551 42 H 9.169370 8.466228 10.279340 9.655479 10.505649 43 H 2.925297 4.317324 4.260054 5.318126 5.299706 44 H 9.622001 8.106078 10.323558 8.921567 10.006517 45 H 1.085188 3.402935 2.131504 3.872348 3.388540 46 H 3.391183 1.084366 3.872092 2.149608 3.399177 47 H 2.147737 3.872612 1.084798 3.406796 2.156928 48 H 3.872151 2.148462 3.406937 1.084899 2.155905 31 32 33 34 35 31 C 0.000000 32 H 9.786506 0.000000 33 H 8.294306 3.272650 0.000000 34 H 9.927956 2.609100 1.780826 0.000000 35 H 8.242843 3.059156 4.229404 4.726673 0.000000 36 H 9.977142 2.501892 4.708118 4.534362 1.776921 37 H 9.045310 2.480594 4.848326 4.872572 1.774761 38 H 8.666218 4.031231 2.572379 3.456284 3.462149 39 H 10.516495 4.290969 4.521286 4.588869 3.521449 40 H 13.922923 4.491696 6.145594 4.653376 6.472082 41 H 13.000180 5.778501 6.598528 6.130432 5.558442 42 H 11.775116 4.880815 3.601535 2.548376 6.807102 43 H 6.634682 5.148755 4.649461 5.342700 5.913318 44 H 10.979662 6.955848 4.758345 5.184859 7.100087 45 H 4.581356 6.839030 5.915200 7.058993 6.671443 46 H 4.599716 5.560903 4.389531 5.930271 3.816659 47 H 2.671742 8.952290 7.687603 9.091572 8.165521 48 H 2.673937 8.040270 6.608520 8.269853 6.075484 36 37 38 39 40 36 H 0.000000 37 H 1.773429 0.000000 38 H 3.970368 4.803989 0.000000 39 H 3.123438 4.675340 2.434225 0.000000 40 H 4.984016 6.173324 6.057028 4.949646 0.000000 41 H 4.500506 6.269668 4.789848 2.503443 4.297091 42 H 6.386341 7.156540 4.506640 5.338125 4.592541 43 H 6.816552 5.599886 6.643054 8.329067 9.331158 44 H 7.240206 8.323542 3.675123 4.674734 7.083877 45 H 7.983394 6.710174 7.453555 9.306095 11.174564 46 H 5.520913 4.944086 4.305273 5.984036 9.460869 47 H 9.715769 8.512027 8.802420 10.742439 13.275083 48 H 7.836306 7.218629 6.378635 8.053756 11.891710 41 42 43 44 45 41 H 0.000000 42 H 6.202892 0.000000 43 H 10.468643 7.582691 0.000000 44 H 5.797709 4.162397 9.279720 0.000000 45 H 11.652489 9.221693 2.267320 10.107397 0.000000 46 H 8.461814 7.903118 4.783616 7.345405 4.293996 47 H 13.199104 11.099501 4.713053 11.258037 2.456389 48 H 10.506236 10.054865 6.339341 8.879054 4.957203 46 47 48 46 H 0.000000 47 H 4.956883 0.000000 48 H 2.484473 4.301235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2762567 0.0628207 0.0597908 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.3159490172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= -0.000434 -0.001200 -0.000391 Rot= 1.000000 -0.000003 0.000059 -0.000025 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2663 663. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 3.63D-15 for 1450 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036671 A.U. after 9 cycles NFock= 9 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 -0.000080305 -0.000005995 -0.000024226 2 9 0.000076200 0.000023434 0.000021750 3 9 0.000071780 0.000013438 0.000028779 4 8 0.000047601 0.000048927 0.000043765 5 7 -0.000037957 -0.000113057 -0.000046552 6 7 0.000005537 -0.000024902 0.000098791 7 7 0.000006794 0.000017652 0.000099889 8 7 0.000088941 -0.000101641 -0.000050973 9 7 -0.000092971 -0.000028456 0.000039901 10 6 0.000032297 -0.000035677 -0.000001151 11 6 0.000026502 0.000024088 -0.000081696 12 6 -0.000056761 0.000070458 -0.000050025 13 6 0.000011524 0.000004385 -0.000073804 14 6 -0.000004210 0.000029696 -0.000010786 15 6 0.000114360 -0.000063535 0.000007123 16 6 0.000000321 -0.000005309 -0.000009688 17 6 0.000044008 -0.000015600 0.000065287 18 6 -0.000038811 0.000069788 -0.000069561 19 6 0.000018432 0.000014925 -0.000036682 20 6 -0.000022532 -0.000029510 0.000048400 21 6 0.000091133 0.000169900 -0.000052877 22 6 0.000029989 -0.000021505 0.000011186 23 6 -0.000093670 -0.000006453 -0.000065433 24 6 0.000038419 0.000002140 -0.000039413 25 6 -0.000117087 0.000030665 0.000037768 26 6 -0.000033022 0.000049245 -0.000116657 27 6 -0.000033603 -0.000045055 0.000085941 28 6 -0.000117341 0.000003809 -0.000075065 29 6 0.000053040 -0.000040791 0.000160256 30 6 0.000010599 0.000005761 -0.000008723 31 6 0.000180180 0.000055552 -0.000068338 32 1 -0.000008423 -0.000044880 0.000049050 33 1 0.000009001 -0.000039762 -0.000008977 34 1 -0.000069997 -0.000039977 0.000033990 35 1 -0.000018496 0.000031002 0.000054935 36 1 -0.000050600 0.000019403 -0.000013630 37 1 -0.000002950 -0.000016241 0.000012591 38 1 -0.000047960 -0.000007398 -0.000032702 39 1 0.000034656 -0.000005168 0.000016624 40 1 0.000008034 0.000003743 -0.000019859 41 1 -0.000005486 -0.000002504 0.000024020 42 1 -0.000036347 0.000006962 0.000015948 43 1 -0.000007858 -0.000001606 -0.000027428 44 1 -0.000009063 0.000015777 0.000006240 45 1 -0.000013851 -0.000015997 0.000030139 46 1 -0.000055476 -0.000018987 0.000020697 47 1 0.000025071 0.000015663 -0.000034691 48 1 0.000030357 0.000003590 0.000005866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180180 RMS 0.000052309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146828 RMS 0.000043149 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.75D-05 DEPred=-1.85D-05 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 4.33D-02 DXNew= 4.2426D-01 1.2980D-01 Trust test= 9.45D-01 RLast= 4.33D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 -1 0 Eigenvalues --- 0.00319 0.00384 0.00674 0.00716 0.00922 Eigenvalues --- 0.00971 0.01163 0.01262 0.01484 0.01694 Eigenvalues --- 0.01697 0.01698 0.01724 0.01794 0.01884 Eigenvalues --- 0.01985 0.02072 0.02076 0.02138 0.02145 Eigenvalues --- 0.02172 0.02181 0.02182 0.02182 0.02192 Eigenvalues --- 0.02212 0.02218 0.02235 0.02243 0.02268 Eigenvalues --- 0.02270 0.02282 0.02340 0.02381 0.02502 Eigenvalues --- 0.02544 0.02569 0.02778 0.03830 0.04814 Eigenvalues --- 0.04826 0.05251 0.05518 0.05624 0.05702 Eigenvalues --- 0.05851 0.06545 0.07367 0.09279 0.12802 Eigenvalues --- 0.14385 0.15960 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16008 0.16153 0.16863 Eigenvalues --- 0.17068 0.18338 0.19046 0.21881 0.22265 Eigenvalues --- 0.22542 0.22805 0.23320 0.23637 0.23888 Eigenvalues --- 0.24061 0.24364 0.24686 0.24807 0.24967 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25589 Eigenvalues --- 0.26360 0.27499 0.28599 0.29423 0.29538 Eigenvalues --- 0.29729 0.31172 0.32315 0.33310 0.34290 Eigenvalues --- 0.34437 0.34450 0.34485 0.34751 0.35059 Eigenvalues --- 0.35316 0.35389 0.35407 0.35442 0.35491 Eigenvalues --- 0.35507 0.35601 0.35809 0.35824 0.35907 Eigenvalues --- 0.35952 0.39682 0.41012 0.41667 0.42382 Eigenvalues --- 0.42881 0.43089 0.44976 0.45351 0.45668 Eigenvalues --- 0.46657 0.46734 0.47263 0.47556 0.47630 Eigenvalues --- 0.47879 0.48126 0.48204 0.49127 0.52031 Eigenvalues --- 0.52830 0.53666 0.55273 0.56681 0.59315 Eigenvalues --- 0.61547 0.64887 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-4.55810303D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.36572 0.19969 0.23428 0.11853 0.08176 Iteration 1 RMS(Cart)= 0.00699208 RMS(Int)= 0.00000654 Iteration 2 RMS(Cart)= 0.00001520 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30540 -0.00004 0.00032 -0.00039 -0.00007 3.30534 R2 3.23542 0.00007 0.00021 0.00000 0.00021 3.23563 R3 2.55520 0.00004 0.00020 -0.00010 0.00010 2.55530 R4 2.52755 -0.00008 -0.00034 0.00017 -0.00016 2.52739 R5 2.64981 0.00001 -0.00009 -0.00004 -0.00013 2.64968 R6 1.84478 0.00000 -0.00001 0.00003 0.00001 1.84480 R7 2.54924 -0.00002 0.00022 -0.00033 -0.00011 2.54912 R8 2.73416 0.00003 -0.00022 0.00028 0.00006 2.73422 R9 2.53640 0.00001 0.00009 0.00002 0.00011 2.53650 R10 2.45047 -0.00009 -0.00020 0.00003 -0.00017 2.45030 R11 2.59987 -0.00012 0.00011 -0.00037 -0.00026 2.59962 R12 2.50034 0.00004 -0.00003 0.00012 0.00009 2.50042 R13 2.49747 -0.00008 -0.00007 -0.00018 -0.00025 2.49722 R14 2.55502 -0.00013 0.00001 -0.00027 -0.00026 2.55476 R15 2.19627 -0.00011 -0.00003 -0.00005 -0.00008 2.19619 R16 2.94861 0.00000 0.00068 -0.00080 -0.00012 2.94849 R17 2.92094 -0.00002 0.00014 -0.00019 -0.00005 2.92089 R18 2.89790 -0.00014 0.00001 -0.00033 -0.00032 2.89758 R19 2.89045 -0.00008 0.00011 -0.00034 -0.00023 2.89022 R20 2.84219 0.00000 0.00008 -0.00013 -0.00005 2.84214 R21 2.06893 0.00006 -0.00001 0.00020 0.00019 2.06913 R22 2.06585 -0.00000 -0.00002 0.00003 0.00002 2.06587 R23 2.05996 0.00007 0.00002 0.00010 0.00012 2.06009 R24 2.63537 -0.00009 -0.00015 0.00003 -0.00012 2.63525 R25 2.63854 -0.00012 0.00012 -0.00035 -0.00023 2.63831 R26 2.06153 -0.00004 -0.00004 -0.00003 -0.00008 2.06146 R27 2.06551 0.00005 -0.00000 0.00011 0.00010 2.06562 R28 2.06562 0.00002 -0.00002 0.00007 0.00005 2.06566 R29 2.61612 -0.00000 -0.00009 0.00009 -0.00000 2.61611 R30 2.62809 0.00003 -0.00010 0.00013 0.00004 2.62813 R31 2.04892 0.00001 0.00001 0.00003 0.00003 2.04895 R32 2.59399 0.00002 -0.00010 0.00015 0.00005 2.59404 R33 2.77715 -0.00001 0.00007 -0.00012 -0.00005 2.77710 R34 2.62059 -0.00001 0.00012 -0.00015 -0.00003 2.62056 R35 2.04728 -0.00002 0.00002 -0.00007 -0.00005 2.04723 R36 2.61890 -0.00003 0.00011 -0.00017 -0.00006 2.61884 R37 2.04864 -0.00002 0.00005 -0.00010 -0.00005 2.04859 R38 2.04325 0.00002 0.00006 -0.00001 0.00005 2.04330 R39 2.04202 -0.00003 0.00004 -0.00011 -0.00007 2.04194 R40 2.64947 -0.00009 -0.00006 -0.00013 -0.00019 2.64929 R41 2.64909 -0.00015 0.00020 -0.00052 -0.00032 2.64878 R42 2.04329 0.00001 0.00006 -0.00007 -0.00001 2.04328 R43 2.61635 0.00001 -0.00009 0.00012 0.00003 2.61639 R44 2.05071 0.00003 0.00005 0.00003 0.00009 2.05079 R45 2.61798 0.00006 -0.00013 0.00025 0.00012 2.61810 R46 2.04915 0.00004 -0.00002 0.00012 0.00010 2.04925 R47 2.64911 -0.00010 0.00008 -0.00030 -0.00021 2.64890 R48 2.04997 0.00000 0.00004 -0.00004 0.00000 2.04997 R49 2.64719 -0.00008 0.00003 -0.00019 -0.00016 2.64703 R50 2.05016 -0.00000 0.00006 -0.00008 -0.00001 2.05015 R51 2.70060 0.00009 -0.00004 0.00026 0.00022 2.70082 A1 1.56194 -0.00004 0.00002 -0.00020 -0.00018 1.56177 A2 1.87268 -0.00000 0.00061 -0.00062 -0.00002 1.87266 A3 2.09604 0.00002 -0.00000 0.00012 0.00012 2.09616 A4 1.91017 -0.00008 -0.00014 -0.00011 -0.00025 1.90992 A5 2.27585 0.00007 0.00016 0.00001 0.00017 2.27602 A6 1.95745 0.00005 0.00029 -0.00019 0.00009 1.95754 A7 1.79177 0.00004 0.00055 -0.00059 -0.00003 1.79174 A8 1.78985 0.00004 0.00082 -0.00104 -0.00022 1.78963 A9 1.87362 -0.00001 0.00054 -0.00064 -0.00011 1.87351 A10 1.90498 -0.00002 0.00037 -0.00033 0.00005 1.90503 A11 1.93240 0.00004 -0.00006 0.00010 0.00005 1.93244 A12 1.91909 0.00012 0.00002 0.00055 0.00057 1.91966 A13 1.90697 -0.00008 -0.00056 0.00003 -0.00053 1.90644 A14 1.92610 -0.00004 -0.00029 0.00027 -0.00002 1.92607 A15 1.93943 -0.00013 -0.00015 -0.00056 -0.00071 1.93871 A16 1.96711 0.00008 0.00030 -0.00013 0.00017 1.96728 A17 1.85566 0.00004 -0.00017 0.00051 0.00034 1.85599 A18 1.91874 0.00003 0.00005 -0.00010 -0.00005 1.91870 A19 1.90518 0.00001 0.00000 0.00004 0.00005 1.90523 A20 1.87473 -0.00003 -0.00004 0.00029 0.00025 1.87498 A21 1.94446 0.00006 0.00017 0.00007 0.00024 1.94470 A22 1.89428 -0.00000 -0.00007 0.00027 0.00020 1.89448 A23 1.87875 -0.00001 0.00009 -0.00014 -0.00005 1.87870 A24 1.89275 -0.00005 -0.00015 -0.00022 -0.00037 1.89238 A25 1.94507 -0.00003 -0.00016 0.00001 -0.00015 1.94492 A26 1.90775 0.00003 0.00012 0.00003 0.00015 1.90789 A27 2.14934 -0.00012 -0.00008 -0.00006 -0.00013 2.14920 A28 2.10437 0.00007 0.00005 -0.00004 0.00002 2.10439 A29 2.02946 0.00005 0.00002 0.00009 0.00011 2.02957 A30 1.92038 -0.00007 -0.00034 -0.00017 -0.00051 1.91987 A31 1.93106 -0.00002 0.00003 -0.00012 -0.00010 1.93096 A32 1.92124 0.00001 0.00005 0.00008 0.00013 1.92138 A33 1.90074 0.00004 0.00010 0.00000 0.00010 1.90085 A34 1.89727 0.00004 0.00013 0.00007 0.00020 1.89747 A35 1.89250 0.00002 0.00003 0.00015 0.00018 1.89269 A36 1.98246 0.00002 -0.00022 0.00034 0.00012 1.98259 A37 2.11059 0.00005 0.00027 -0.00011 0.00015 2.11074 A38 2.18991 -0.00008 -0.00006 -0.00020 -0.00026 2.18965 A39 2.08252 -0.00008 -0.00013 -0.00002 -0.00015 2.08237 A40 2.04210 0.00010 0.00009 0.00013 0.00022 2.04232 A41 2.15857 -0.00002 0.00004 -0.00011 -0.00007 2.15850 A42 2.13369 -0.00003 -0.00006 -0.00002 -0.00008 2.13361 A43 2.05270 -0.00002 -0.00034 0.00011 -0.00023 2.05247 A44 2.09676 0.00005 0.00040 -0.00009 0.00031 2.09707 A45 2.00023 -0.00003 -0.00009 -0.00000 -0.00010 2.00013 A46 2.07472 -0.00007 0.00005 -0.00038 -0.00033 2.07439 A47 2.20821 0.00010 0.00005 0.00038 0.00043 2.20864 A48 2.04922 0.00001 0.00006 0.00001 0.00007 2.04929 A49 2.11140 0.00000 0.00003 -0.00001 0.00002 2.11142 A50 2.12257 -0.00001 -0.00009 -0.00000 -0.00009 2.12248 A51 2.06795 0.00002 0.00010 -0.00000 0.00010 2.06805 A52 2.12261 0.00001 0.00013 -0.00007 0.00005 2.12267 A53 2.09262 -0.00002 -0.00023 0.00008 -0.00015 2.09247 A54 1.92852 0.00004 -0.00040 0.00072 0.00032 1.92884 A55 2.14346 0.00001 0.00000 0.00002 0.00003 2.14349 A56 2.21117 -0.00005 0.00040 -0.00074 -0.00034 2.21083 A57 1.92267 -0.00001 0.00000 0.00006 0.00006 1.92273 A58 2.10838 0.00001 0.00020 -0.00017 0.00003 2.10841 A59 2.25212 -0.00001 -0.00020 0.00011 -0.00009 2.25204 A60 2.06967 0.00000 0.00009 -0.00008 0.00001 2.06968 A61 2.08604 0.00003 0.00007 0.00005 0.00012 2.08616 A62 2.12748 -0.00003 -0.00016 0.00003 -0.00013 2.12735 A63 2.12665 0.00010 -0.00010 0.00052 0.00043 2.12707 A64 2.08298 -0.00007 -0.00001 -0.00030 -0.00031 2.08267 A65 2.07356 -0.00003 0.00010 -0.00022 -0.00012 2.07344 A66 2.00441 -0.00003 -0.00083 0.00102 0.00019 2.00461 A67 2.12236 0.00003 0.00038 -0.00038 0.00000 2.12237 A68 2.15640 0.00000 0.00045 -0.00065 -0.00020 2.15620 A69 2.10928 0.00002 -0.00006 0.00013 0.00008 2.10936 A70 2.09998 -0.00003 -0.00005 -0.00008 -0.00013 2.09985 A71 2.07389 0.00000 0.00011 -0.00005 0.00005 2.07395 A72 2.10853 -0.00001 -0.00012 0.00005 -0.00008 2.10846 A73 2.07122 -0.00005 -0.00015 -0.00016 -0.00031 2.07090 A74 2.10343 0.00006 0.00028 0.00011 0.00039 2.10382 A75 2.09170 0.00005 0.00003 0.00018 0.00021 2.09191 A76 2.10101 0.00002 0.00007 0.00012 0.00019 2.10120 A77 2.09047 -0.00007 -0.00010 -0.00030 -0.00040 2.09007 A78 2.09224 0.00008 0.00007 0.00028 0.00034 2.09258 A79 2.10079 -0.00001 0.00005 -0.00002 0.00003 2.10083 A80 2.09015 -0.00007 -0.00012 -0.00026 -0.00038 2.08978 A81 2.09105 -0.00011 -0.00002 -0.00041 -0.00043 2.09062 A82 2.09455 0.00004 -0.00003 0.00020 0.00017 2.09472 A83 2.09758 0.00007 0.00005 0.00021 0.00026 2.09784 A84 3.14045 0.00001 0.00005 0.00016 0.00021 3.14066 A85 3.14112 -0.00000 0.00000 -0.00003 -0.00003 3.14109 D1 0.00646 -0.00000 -0.00003 -0.00012 -0.00014 0.00632 D2 3.12634 0.00001 -0.00041 0.00125 0.00084 3.12718 D3 -0.00495 0.00001 0.00024 -0.00003 0.00021 -0.00474 D4 3.13127 0.00000 0.00022 -0.00013 0.00009 3.13136 D5 -2.78777 -0.00010 0.00047 -0.00163 -0.00117 -2.78894 D6 -0.70835 0.00002 0.00101 -0.00152 -0.00052 -0.70887 D7 1.41520 -0.00002 0.00085 -0.00134 -0.00049 1.41471 D8 3.09895 -0.00001 -0.00030 0.00005 -0.00024 3.09871 D9 0.00307 -0.00004 -0.00061 -0.00037 -0.00098 0.00209 D10 -1.00083 0.00001 -0.00210 0.00259 0.00049 -1.00034 D11 1.08195 -0.00002 -0.00222 0.00252 0.00031 1.08226 D12 -3.13826 0.00001 -0.00206 0.00262 0.00056 -3.13770 D13 2.08414 0.00003 -0.00172 0.00311 0.00139 2.08553 D14 -2.11625 0.00001 -0.00184 0.00304 0.00121 -2.11505 D15 -0.05328 0.00003 -0.00168 0.00314 0.00146 -0.05182 D16 -0.00854 0.00004 0.00060 0.00038 0.00098 -0.00756 D17 3.14063 0.00001 0.00012 0.00005 0.00017 3.14080 D18 -3.09819 0.00001 0.00025 -0.00011 0.00015 -3.09804 D19 0.05098 -0.00002 -0.00023 -0.00043 -0.00066 0.05032 D20 -0.00602 -0.00001 -0.00020 0.00023 0.00003 -0.00598 D21 -3.12474 -0.00002 0.00020 -0.00121 -0.00101 -3.12574 D22 0.00210 0.00001 0.00040 -0.00027 0.00013 0.00223 D23 -3.13324 0.00000 0.00008 -0.00013 -0.00005 -3.13329 D24 0.00332 0.00002 0.00044 0.00026 0.00070 0.00402 D25 3.13968 0.00001 0.00018 -0.00007 0.00011 3.13979 D26 0.00977 -0.00002 -0.00030 -0.00021 -0.00051 0.00926 D27 -3.13976 0.00001 0.00020 0.00014 0.00034 -3.13942 D28 -0.00824 -0.00000 -0.00010 -0.00004 -0.00014 -0.00838 D29 3.13871 0.00001 0.00017 0.00030 0.00046 3.13917 D30 -0.90016 -0.00002 -0.00482 -0.00048 -0.00530 -0.90546 D31 1.26246 -0.00003 -0.00464 -0.00114 -0.00578 1.25669 D32 -2.97128 0.00001 -0.00463 -0.00053 -0.00517 -2.97645 D33 -2.97050 -0.00005 -0.00559 -0.00002 -0.00561 -2.97611 D34 -0.80788 -0.00006 -0.00541 -0.00068 -0.00609 -0.81397 D35 1.24156 -0.00002 -0.00541 -0.00007 -0.00548 1.23609 D36 1.19630 -0.00003 -0.00489 -0.00072 -0.00560 1.19070 D37 -2.92426 -0.00003 -0.00471 -0.00137 -0.00608 -2.93034 D38 -0.87482 0.00001 -0.00470 -0.00077 -0.00547 -0.88029 D39 1.17428 -0.00003 -0.00187 0.00037 -0.00150 1.17278 D40 -0.90941 -0.00003 -0.00180 0.00014 -0.00166 -0.91107 D41 -3.01012 -0.00002 -0.00176 0.00025 -0.00151 -3.01162 D42 -3.05796 0.00001 -0.00099 -0.00028 -0.00127 -3.05923 D43 1.14153 0.00001 -0.00092 -0.00051 -0.00143 1.14010 D44 -0.95917 0.00002 -0.00087 -0.00041 -0.00128 -0.96045 D45 -0.95307 -0.00004 -0.00186 0.00028 -0.00158 -0.95465 D46 -3.03677 -0.00005 -0.00179 0.00006 -0.00173 -3.03850 D47 1.14571 -0.00003 -0.00174 0.00016 -0.00158 1.14413 D48 -3.08404 0.00001 0.00182 -0.00030 0.00152 -3.08253 D49 0.06407 0.00002 0.00155 0.00075 0.00230 0.06637 D50 1.13916 0.00005 0.00154 0.00041 0.00195 1.14111 D51 -1.99591 0.00006 0.00127 0.00146 0.00273 -1.99318 D52 -0.97296 -0.00001 0.00206 -0.00047 0.00159 -0.97137 D53 2.17515 -0.00001 0.00178 0.00059 0.00237 2.17752 D54 1.12335 0.00001 0.00077 -0.00032 0.00045 1.12380 D55 -0.97780 0.00003 0.00085 -0.00013 0.00072 -0.97708 D56 -3.06924 0.00002 0.00076 -0.00029 0.00046 -3.06878 D57 -1.06655 -0.00001 0.00045 0.00033 0.00078 -1.06577 D58 3.11548 0.00000 0.00053 0.00051 0.00105 3.11653 D59 1.02404 -0.00001 0.00044 0.00035 0.00079 1.02484 D60 -3.11876 -0.00001 0.00047 0.00000 0.00047 -3.11829 D61 1.06327 0.00001 0.00055 0.00019 0.00074 1.06401 D62 -1.02817 -0.00000 0.00046 0.00003 0.00049 -1.02768 D63 1.93283 0.00005 0.00092 -0.00061 0.00030 1.93314 D64 -1.23319 0.00007 0.00049 0.00093 0.00142 -1.23178 D65 -2.17634 -0.00004 0.00098 -0.00152 -0.00054 -2.17688 D66 0.94081 -0.00003 0.00055 0.00003 0.00057 0.94139 D67 -0.10531 -0.00002 0.00099 -0.00135 -0.00036 -0.10567 D68 3.01185 -0.00001 0.00056 0.00019 0.00075 3.01260 D69 0.00172 0.00001 0.00039 -0.00014 0.00026 0.00198 D70 -3.13977 0.00000 0.00002 0.00032 0.00034 -3.13943 D71 3.13706 0.00001 0.00066 -0.00115 -0.00050 3.13656 D72 -0.00444 -0.00000 0.00028 -0.00069 -0.00041 -0.00485 D73 3.13901 -0.00001 -0.00014 -0.00024 -0.00039 3.13862 D74 0.00624 0.00000 -0.00021 -0.00009 -0.00030 0.00594 D75 0.00350 0.00000 -0.00040 0.00074 0.00034 0.00384 D76 -3.12927 0.00001 -0.00047 0.00090 0.00043 -3.12884 D77 -3.13948 -0.00001 -0.00036 0.00062 0.00026 -3.13923 D78 0.00248 -0.00001 -0.00026 0.00044 0.00017 0.00266 D79 0.00201 0.00000 0.00001 0.00017 0.00018 0.00219 D80 -3.13920 0.00000 0.00010 -0.00001 0.00009 -3.13911 D81 -0.00027 0.00000 0.00023 -0.00028 -0.00005 -0.00032 D82 -3.14112 -0.00000 0.00005 -0.00019 -0.00014 -3.14126 D83 3.13228 -0.00000 0.00030 -0.00044 -0.00015 3.13214 D84 -0.00857 -0.00001 0.00012 -0.00035 -0.00023 -0.00880 D85 0.00279 -0.00001 -0.00041 0.00017 -0.00024 0.00255 D86 -3.13286 -0.00001 -0.00039 0.00028 -0.00011 -3.13297 D87 3.13757 -0.00000 -0.00006 0.00002 -0.00004 3.13753 D88 0.00192 0.00000 -0.00004 0.00013 0.00009 0.00201 D89 -3.02703 -0.00001 0.00088 -0.00143 -0.00055 -3.02759 D90 0.11533 -0.00001 0.00099 -0.00155 -0.00055 0.11478 D91 0.12163 -0.00002 0.00051 -0.00127 -0.00076 0.12087 D92 -3.01919 -0.00002 0.00063 -0.00139 -0.00076 -3.01995 D93 3.14133 0.00000 0.00011 -0.00010 0.00001 3.14134 D94 0.00155 0.00000 -0.00020 0.00034 0.00014 0.00169 D95 -0.00064 0.00000 0.00001 0.00009 0.00010 -0.00054 D96 -3.14042 -0.00000 -0.00029 0.00052 0.00023 -3.14019 D97 3.14104 -0.00001 -0.00022 0.00015 -0.00007 3.14097 D98 -0.00238 -0.00000 0.00008 -0.00029 -0.00020 -0.00259 D99 -0.00129 -0.00000 -0.00005 0.00006 0.00001 -0.00127 D100 3.13848 -0.00000 0.00026 -0.00038 -0.00012 3.13836 D101 -3.13522 0.00000 0.00014 -0.00013 0.00002 -3.13521 D102 0.01557 0.00000 0.00020 -0.00010 0.00010 0.01567 D103 0.00560 0.00000 0.00003 -0.00001 0.00001 0.00562 D104 -3.12679 0.00000 0.00008 0.00001 0.00009 -3.12669 D105 3.13622 -0.00000 -0.00013 0.00007 -0.00006 3.13616 D106 -0.00346 -0.00000 -0.00015 0.00007 -0.00007 -0.00354 D107 -0.00463 -0.00000 -0.00002 -0.00004 -0.00006 -0.00469 D108 3.13888 -0.00000 -0.00004 -0.00004 -0.00007 3.13881 D109 -0.00276 0.00000 -0.00000 0.00004 0.00004 -0.00273 D110 -3.14000 0.00000 -0.00001 0.00005 0.00004 -3.13995 D111 3.12977 -0.00000 -0.00006 0.00001 -0.00005 3.12972 D112 -0.00747 -0.00000 -0.00006 0.00003 -0.00004 -0.00751 D113 0.00082 0.00000 -0.00001 0.00006 0.00005 0.00088 D114 -3.13954 -0.00000 0.00003 -0.00004 -0.00001 -3.13955 D115 3.14047 0.00000 0.00001 0.00006 0.00007 3.14054 D116 0.00011 0.00000 0.00004 -0.00004 0.00000 0.00011 D117 -0.00114 -0.00000 -0.00003 -0.00001 -0.00004 -0.00118 D118 -3.14087 -0.00000 -0.00007 0.00007 0.00001 -3.14086 D119 3.13612 -0.00000 -0.00002 -0.00003 -0.00005 3.13608 D120 -0.00361 0.00000 -0.00006 0.00006 -0.00000 -0.00361 D121 0.00210 -0.00000 0.00003 -0.00004 -0.00000 0.00210 D122 -3.14136 -0.00000 0.00007 -0.00012 -0.00005 -3.14141 D123 -3.14072 0.00000 -0.00000 0.00006 0.00006 -3.14066 D124 -0.00099 0.00000 0.00003 -0.00002 0.00001 -0.00098 Item Value Threshold Converged? Maximum Force 0.000147 0.000002 NO RMS Force 0.000043 0.000001 NO Maximum Displacement 0.031447 0.000006 NO RMS Displacement 0.006993 0.000004 NO Predicted change in Energy=-2.190944D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741970 -1.726761 2.574426 2 9 0 -3.565674 -1.069150 1.754357 3 9 0 -7.002018 -1.083880 -1.416168 4 8 0 -0.859079 0.257503 -1.266277 5 7 0 -2.102981 2.032429 0.711039 6 7 0 1.541546 -1.033328 0.242896 7 7 0 -1.793168 2.731151 -0.400463 8 7 0 -3.486148 3.728882 0.704341 9 7 0 8.618099 0.989492 -1.669200 10 6 0 -1.547195 -0.221277 -0.142313 11 6 0 -0.889515 -1.576820 0.263160 12 6 0 -1.407900 0.799203 1.010209 13 6 0 -3.026371 -0.455949 -0.471067 14 6 0 -0.803472 -2.526045 -0.932979 15 6 0 0.472108 -1.401035 0.877233 16 6 0 -3.962484 -0.865943 0.477757 17 6 0 -3.503080 -0.271074 -1.770202 18 6 0 2.641401 -0.980000 1.067462 19 6 0 -5.299630 -1.083423 0.192676 20 6 0 -4.836392 -0.477260 -2.107750 21 6 0 -3.115227 2.638075 1.351519 22 6 0 2.393706 -1.322983 2.373348 23 6 0 -5.715010 -0.880260 -1.114702 24 6 0 3.933355 -0.568505 0.500731 25 6 0 -2.652590 3.736401 -0.359994 26 6 0 5.119201 -0.620524 1.246723 27 6 0 3.987589 -0.109232 -0.822451 28 6 0 6.323959 -0.220472 0.694049 29 6 0 5.188069 0.292422 -1.385442 30 6 0 6.365902 0.240490 -0.629062 31 6 0 7.607807 0.653468 -1.203318 32 1 0 -1.538921 -2.018217 1.026260 33 1 0 -0.346618 1.022715 1.147431 34 1 0 -1.817079 0.406846 1.941369 35 1 0 -0.140143 -2.109985 -1.692516 36 1 0 -1.791898 -2.682043 -1.372863 37 1 0 -0.409312 -3.494991 -0.615721 38 1 0 -1.032037 1.216441 -1.325745 39 1 0 -2.790679 0.035948 -2.527721 40 1 0 -5.990148 -1.399738 0.965182 41 1 0 -5.195572 -0.330946 -3.120065 42 1 0 -3.537146 2.258290 2.271782 43 1 0 3.076809 -1.354297 3.209996 44 1 0 -2.668394 4.499521 -1.125835 45 1 0 5.107762 -0.985051 2.268839 46 1 0 3.069350 -0.072447 -1.398166 47 1 0 7.237270 -0.265326 1.277695 48 1 0 5.221573 0.648501 -2.409687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434046 0.000000 3 F 8.735416 4.675565 0.000000 4 O 4.609952 4.267305 6.289473 0.000000 5 N 5.069267 3.584380 6.183604 2.933843 0.000000 6 N 2.560508 5.326302 8.703305 3.115581 4.785457 7 N 5.928732 4.714586 6.535919 2.782282 1.348938 8 N 7.151101 4.912227 6.326182 4.778630 2.188870 9 N 9.349855 12.821977 15.759155 9.513941 11.031537 10 C 3.858423 2.896637 5.667617 1.402151 2.473115 11 C 2.833051 3.105354 6.358130 2.388481 3.834028 12 C 3.667316 2.949660 6.381807 2.403545 1.446889 13 C 5.009030 2.370522 4.134402 2.416304 2.905520 14 C 3.915245 4.119961 6.382420 2.803982 5.017091 15 C 1.749110 4.145260 7.824502 3.019510 4.295042 16 C 5.221965 1.352205 3.587927 3.732948 3.451482 17 C 6.246220 3.614327 3.609509 2.743005 3.663736 18 C 2.537012 6.245603 9.958652 4.385329 5.631246 19 C 6.525913 2.333592 2.342329 4.862624 4.493973 20 C 7.389327 4.108641 2.352915 4.131219 4.660006 21 C 5.951912 3.756155 6.051462 4.196449 1.342260 22 C 1.712221 5.996816 10.133965 5.130830 5.851689 23 C 7.484572 3.589822 1.337435 4.989744 4.986366 24 C 3.978279 7.619558 11.114068 5.174170 6.576203 25 C 7.069653 5.328933 6.577852 4.017557 2.086313 26 C 4.706029 8.711259 12.418923 6.544153 7.712654 27 C 4.968824 8.038232 11.048706 4.880745 6.635763 28 C 6.079747 9.982453 13.519621 7.461058 8.722911 29 C 6.286927 9.398949 12.267574 6.048423 7.783461 30 C 6.764689 10.297186 13.456402 7.253046 8.759503 31 C 8.190027 11.685972 14.714301 8.476374 9.993283 32 H 2.772044 2.353420 6.056721 3.301031 4.101861 33 H 3.283437 3.886719 7.436674 2.583437 2.072383 34 H 3.391426 2.295893 6.354440 3.350978 2.058634 35 H 4.373989 4.969763 6.943673 2.510686 5.175848 36 H 4.786872 3.940458 5.449895 3.085845 5.163881 37 H 3.824804 4.632990 7.065263 3.834934 5.931373 38 H 5.198161 4.596768 6.398462 0.976225 2.441567 39 H 6.451252 4.489772 4.497215 2.317629 3.866320 40 H 6.929504 2.571023 2.606622 5.835557 5.191765 41 H 8.344455 5.192447 2.594884 4.752680 5.461412 42 H 5.855173 3.367551 6.064356 4.867551 2.131610 43 H 2.448295 6.806084 11.093118 6.174636 6.674198 44 H 8.005567 6.333302 7.073822 4.613899 3.127353 45 H 4.438880 8.689089 12.658429 7.045863 7.970367 46 H 4.892335 7.413189 10.122044 3.944467 5.969277 47 H 6.782789 10.843291 14.514967 8.502706 9.635407 48 H 7.109858 9.874477 12.385653 6.199564 8.081044 6 7 8 9 10 6 N 0.000000 7 N 5.070062 0.000000 8 N 6.940410 2.254383 0.000000 9 N 7.604310 10.631912 12.635298 0.000000 10 C 3.216851 2.973882 4.481085 10.350389 0.000000 11 C 2.491154 4.451471 5.923480 10.035672 1.560272 12 C 3.556145 2.422984 3.604954 10.379600 1.545668 13 C 4.659289 3.418096 4.371017 11.794851 1.533334 14 C 3.018277 5.375982 7.000120 10.083007 2.547593 15 C 1.296645 4.882514 6.481801 8.863188 2.551252 16 C 5.511580 4.291420 4.625003 12.896632 2.575597 17 C 5.484692 3.716631 4.703541 12.186969 2.545189 18 C 1.375659 5.965974 7.736427 6.862152 4.425331 19 C 6.841543 5.215176 5.168055 14.193898 3.864748 20 C 6.820032 4.740248 5.236664 13.541308 3.840220 21 C 6.032726 2.196803 1.321470 12.227571 3.586942 22 C 2.312770 6.454452 7.929668 7.773854 4.803438 23 C 7.384044 5.378967 5.433317 14.465181 4.330183 24 C 2.450162 6.670303 8.576598 5.392845 5.529060 25 C 6.380014 1.323168 1.351918 11.674244 4.114912 26 C 3.738676 7.856704 9.657306 4.830843 6.821265 27 C 2.823482 6.454688 8.539261 4.833818 5.577542 28 C 4.871936 8.706192 10.575241 3.508851 7.915464 29 C 4.207877 7.460245 9.561302 3.511628 6.868263 30 C 5.065307 8.533819 10.536116 2.591386 7.941489 31 C 6.460367 9.661245 11.669326 1.162174 9.257698 32 H 3.327602 4.965549 6.076551 10.930547 2.143507 33 H 2.934393 2.721623 4.168491 9.396844 2.156928 34 H 4.029798 3.299567 3.918158 11.057514 2.192967 35 H 2.780842 5.276219 7.143742 9.290538 2.819600 36 H 4.054723 5.499840 6.948757 11.042465 2.762155 37 H 3.256202 6.381711 7.962024 10.134819 3.498013 38 H 3.761041 1.931272 4.056633 9.658913 1.932080 39 H 5.252412 3.575525 4.956578 11.480702 2.702330 40 H 7.575115 6.045153 5.713213 15.034935 4.728123 41 H 7.562513 5.324381 5.833559 13.952278 4.710593 42 H 6.383121 3.225826 2.149911 12.840996 3.991993 43 H 3.356149 7.310470 8.671184 7.746341 5.822639 44 H 7.085861 2.102217 2.147592 11.832179 4.950791 45 H 4.101790 8.279986 9.925932 5.632889 7.119372 46 H 2.439378 5.700847 7.864172 5.655951 4.786628 47 H 5.839685 9.661464 11.457493 3.487899 8.898606 48 H 4.838114 7.588214 9.747324 3.492991 7.191225 11 12 13 14 15 11 C 0.000000 12 C 2.544069 0.000000 13 C 2.522220 2.527654 0.000000 14 C 1.529438 3.898537 3.072449 0.000000 15 C 1.503996 2.897095 3.866582 2.483873 0.000000 16 C 3.161413 3.095499 1.394514 3.837378 4.484586 17 C 3.559530 3.642246 1.396131 3.615760 4.907937 18 C 3.670214 4.423311 5.896215 4.273076 2.217947 19 C 4.438188 4.399795 2.449894 4.854244 5.820863 20 C 4.733718 4.806827 2.440362 4.673548 6.159843 21 C 4.889136 2.532372 3.592032 6.101744 5.422945 22 C 3.911122 4.562240 6.182207 4.754063 2.436595 23 C 5.066468 5.087931 2.796978 5.183129 6.520693 24 C 4.932871 5.537075 7.028147 5.322126 3.579817 25 C 5.632679 3.471864 4.210445 6.554829 6.139033 26 C 6.163325 6.683907 8.326358 6.592434 4.726648 27 C 5.207544 5.770199 7.031310 5.367259 4.112942 28 C 7.352521 7.805212 9.425583 7.665714 5.972558 29 C 6.568789 7.035821 8.298986 6.636795 5.497980 30 C 7.532579 7.964381 9.419383 7.690644 6.300820 31 C 8.906696 9.284606 10.716937 8.996222 7.711541 32 H 1.094934 2.820510 2.625867 2.153460 2.108876 33 H 2.798973 1.093209 3.462233 4.138903 2.572525 34 H 2.758929 1.090152 2.833134 4.229790 3.105027 35 H 2.161132 4.168370 3.543739 1.090875 2.735155 36 H 2.170802 4.236220 2.700492 1.093077 3.439424 37 H 2.163887 4.699035 4.013191 1.093102 2.718541 38 H 3.216712 2.402507 2.739476 3.769975 3.737211 39 H 3.742253 3.874478 2.127754 3.613308 4.929950 40 H 5.151762 5.082752 3.426007 5.636771 6.462855 41 H 5.616096 5.716893 3.426113 5.375160 7.017555 42 H 5.074700 2.873011 3.892454 6.374428 5.604422 43 H 4.946219 5.439599 7.183735 5.796017 3.496917 44 H 6.481946 4.454647 5.011342 7.271430 6.977936 45 H 6.351400 6.871795 8.599486 6.897028 4.857870 46 H 4.549259 5.158082 6.177735 4.608177 3.699764 47 H 8.294211 8.714570 10.413301 8.640108 6.871508 48 H 7.031469 7.461120 8.544392 6.968470 6.128773 16 17 18 19 20 16 C 0.000000 17 C 2.370282 0.000000 18 C 6.631143 6.805113 0.000000 19 C 1.384387 2.782156 7.989738 0.000000 20 C 2.756744 1.390745 8.139541 2.423631 0.000000 21 C 3.709373 4.284708 6.805140 4.468118 4.963292 22 C 6.648557 7.283379 1.372709 8.000009 8.548089 23 C 2.368011 2.386089 8.637210 1.386742 1.385830 24 C 7.901472 7.781142 1.469577 9.252461 9.149916 25 C 4.857902 4.332652 7.232456 5.526569 5.057527 26 C 9.117486 9.141537 2.510150 10.482239 10.506515 27 C 8.091156 7.552122 2.478353 9.393187 8.924690 28 C 10.308944 10.131426 3.778565 11.666357 11.509538 29 C 9.409885 8.717892 3.757833 10.694635 10.079879 30 C 10.446281 9.947899 4.270795 11.769138 11.322238 31 C 11.790091 11.163689 5.699986 13.098378 12.528154 32 H 2.739023 3.838050 4.307515 3.963790 4.803112 33 H 4.134002 4.488844 3.597989 5.466232 5.744928 34 H 2.892216 4.132546 4.750274 4.172168 5.127696 35 H 4.568152 3.833663 4.078153 5.588209 4.989285 36 H 3.381487 2.983085 5.339127 4.160611 3.830153 37 H 4.553308 4.614961 4.297108 5.512202 5.561645 38 H 4.021997 2.918269 4.903667 5.080091 4.237130 39 H 3.349542 1.084257 6.592798 3.866314 2.150512 40 H 2.152660 3.865451 8.642354 1.083345 3.409550 41 H 3.840710 2.165697 8.909254 3.398721 1.084066 42 H 3.627708 4.768278 7.078937 4.312316 5.324620 43 H 7.566720 8.322901 2.218136 8.907430 9.574256 44 H 5.747554 4.885743 7.939120 6.311191 5.516586 45 H 9.246163 9.537831 2.743404 10.612914 10.876516 46 H 7.320889 6.585948 2.661976 8.578617 7.947839 47 H 11.244338 11.164445 4.655853 12.610329 12.541112 48 H 9.745654 8.796257 4.625999 10.975771 10.125274 21 22 23 24 25 21 C 0.000000 22 C 6.861666 0.000000 23 C 5.021932 8.838200 0.000000 24 C 7.790283 2.538986 9.787633 0.000000 25 C 2.085576 7.650728 5.591204 7.915033 0.000000 26 C 8.856368 3.031676 11.091615 1.401942 9.053457 27 C 7.919838 3.771842 9.737573 1.401672 7.687311 28 C 9.884422 4.413895 12.191952 2.423528 9.866423 29 C 9.051948 4.954443 10.969303 2.423458 8.624876 30 C 9.978122 5.218932 12.142502 2.801462 9.676104 31 C 11.200416 6.624632 13.411101 4.230673 10.746694 32 H 4.926620 4.214683 4.828911 5.685389 6.023088 33 H 3.211889 3.809797 6.128474 4.611765 3.867031 34 H 2.647923 4.572705 5.117624 6.007848 4.132831 35 H 6.376625 4.855000 5.738052 4.876462 6.501403 36 H 6.121855 5.779310 4.324798 6.384036 6.554626 37 H 6.986165 4.637787 5.936011 5.354395 7.575667 38 H 3.678106 5.645148 5.135263 5.583652 3.147867 39 H 4.682403 7.262577 3.374578 7.399291 4.290858 40 H 4.971756 8.501638 2.161360 9.969081 6.267001 41 H 5.756560 9.421193 2.143139 9.823640 5.534262 42 H 1.081266 6.928986 5.105082 8.181429 3.145393 43 H 7.598307 1.080550 9.809373 2.948094 8.454942 44 H 3.130803 8.471759 6.182559 8.480194 1.081256 45 H 9.032501 2.737009 11.339829 2.163088 9.456530 46 H 7.290864 4.030466 8.825979 2.144385 6.951671 47 H 10.752180 5.077323 13.185722 3.407557 10.793757 48 H 9.359877 5.895846 11.118585 3.407512 8.702805 26 27 28 29 30 26 C 0.000000 27 C 2.413182 0.000000 28 C 1.384533 2.787611 0.000000 29 C 2.786845 1.385437 2.424374 0.000000 30 C 2.411260 2.411654 1.401738 1.400749 0.000000 31 C 3.717380 3.719240 2.451946 2.453295 1.429213 32 H 6.806816 6.132232 8.072616 7.510509 8.386183 33 H 5.708352 4.893577 6.800564 6.130378 6.987541 34 H 7.046276 6.449745 8.259893 7.755827 8.578809 35 H 6.206313 4.668854 7.144968 5.852836 6.998877 36 H 7.673030 6.350179 8.729181 7.587327 8.697364 37 H 6.503516 5.553273 7.600981 6.802032 7.736764 38 H 6.915907 5.216068 7.762408 6.288649 7.494488 39 H 8.788833 6.990990 9.670687 8.064180 9.353593 40 H 11.140202 10.218428 12.373416 11.547354 12.565983 41 H 11.204787 9.468824 12.135043 10.545971 11.840579 42 H 9.179905 8.473552 10.289553 9.662779 10.514598 43 H 2.926471 4.317446 4.261401 5.318567 5.300929 44 H 9.617199 8.101528 10.317593 8.915777 10.000231 45 H 1.085234 3.402635 2.131591 3.871971 3.388613 46 H 3.390828 1.084418 3.871919 2.149944 3.399515 47 H 2.147869 3.872390 1.084800 3.406260 2.156584 48 H 3.871723 2.148532 3.406398 1.084893 2.155594 31 32 33 34 35 31 C 0.000000 32 H 9.786294 0.000000 33 H 8.302725 3.268568 0.000000 34 H 9.938730 2.606861 1.780979 0.000000 35 H 8.240553 3.058879 4.233407 4.727755 0.000000 36 H 9.975411 2.502089 4.708072 4.530563 1.776999 37 H 9.045948 2.480520 4.849979 4.872868 1.774875 38 H 8.659032 4.031361 2.573699 3.456265 3.463395 39 H 10.500661 4.291534 4.522596 4.588924 3.511116 40 H 13.922012 4.494405 6.144178 4.650935 6.464547 41 H 12.983432 5.780138 6.599717 6.129981 5.546191 42 H 11.783961 4.881879 3.601427 2.548656 6.807137 43 H 6.636144 5.149219 4.650184 5.353613 5.912230 44 H 10.972621 6.956157 4.758840 5.184831 7.099207 45 H 4.581577 6.840309 5.919371 7.070929 6.670706 46 H 4.600272 5.558779 4.398668 5.937963 3.813011 47 H 2.671498 8.953065 7.693594 9.103489 8.164015 48 H 2.673848 8.038743 6.617996 8.278448 6.072197 36 37 38 39 40 36 H 0.000000 37 H 1.773610 0.000000 38 H 3.972126 4.805155 0.000000 39 H 3.117488 4.668423 2.435391 0.000000 40 H 4.973536 6.167258 6.056038 4.949562 0.000000 41 H 4.490587 6.260288 4.790512 2.503796 4.296849 42 H 6.382493 7.156903 4.505909 5.341465 4.594082 43 H 6.816876 5.601046 6.638092 8.323556 9.340822 44 H 7.239069 8.323214 3.673722 4.680141 7.085736 45 H 7.984177 6.712570 7.447466 9.297032 11.181910 46 H 5.517460 4.942380 4.299751 5.968885 9.456301 47 H 9.715547 8.513870 8.795168 10.729945 13.279652 48 H 7.833026 7.217597 6.372215 8.036500 11.886451 41 42 43 44 45 41 H 0.000000 42 H 6.206975 0.000000 43 H 10.466575 7.594434 0.000000 44 H 5.804911 4.161929 9.277606 0.000000 45 H 11.645894 9.233293 2.268676 10.103116 0.000000 46 H 8.446342 7.908644 4.783132 7.341577 4.293588 47 H 13.187879 11.110575 4.714773 11.251795 2.456660 48 H 10.487176 10.060951 6.339720 8.873004 4.956819 46 47 48 46 H 0.000000 47 H 4.956711 0.000000 48 H 2.484955 4.300569 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2756883 0.0628350 0.0598283 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.3016987384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= 0.000469 0.000061 -0.000917 Rot= 1.000000 -0.000041 0.000009 -0.000020 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2794. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2308 2045. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2794. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3452 479. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036799 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004198 0.000009429 -0.000036806 2 9 0.000003978 -0.000003927 -0.000004792 3 9 0.000012065 0.000006819 0.000007003 4 8 0.000033962 0.000020277 -0.000003128 5 7 -0.000024186 -0.000031702 0.000034769 6 7 -0.000009996 -0.000031185 0.000034658 7 7 -0.000105403 0.000033633 -0.000014524 8 7 0.000108444 -0.000076698 -0.000039318 9 7 -0.000012068 -0.000006720 0.000012326 10 6 -0.000005190 0.000010765 0.000009143 11 6 -0.000010322 -0.000003537 -0.000011788 12 6 0.000036078 -0.000003789 0.000036848 13 6 -0.000023100 0.000017475 -0.000006301 14 6 -0.000002692 -0.000042227 -0.000028171 15 6 -0.000030028 0.000045641 0.000024483 16 6 -0.000011736 -0.000009136 0.000023147 17 6 -0.000002063 0.000012674 -0.000000742 18 6 -0.000017785 0.000007196 0.000016512 19 6 0.000021130 0.000006360 0.000013357 20 6 -0.000009559 -0.000006688 0.000006865 21 6 -0.000009736 -0.000082741 0.000104935 22 6 0.000035025 -0.000001422 0.000004700 23 6 -0.000012187 -0.000006999 -0.000028909 24 6 0.000021387 -0.000014857 0.000017821 25 6 0.000028444 0.000133597 -0.000101360 26 6 0.000021470 0.000014350 -0.000006772 27 6 0.000009342 0.000011938 -0.000049195 28 6 -0.000036112 -0.000018063 0.000026732 29 6 -0.000009156 -0.000007611 0.000017441 30 6 0.000008717 0.000007465 -0.000019636 31 6 0.000004379 0.000011082 -0.000016955 32 1 -0.000005698 -0.000006525 0.000009222 33 1 0.000007227 0.000000497 0.000013178 34 1 -0.000014031 -0.000006649 -0.000009806 35 1 0.000003683 0.000003255 0.000002216 36 1 0.000017596 -0.000010645 -0.000000006 37 1 0.000000935 0.000000864 -0.000009191 38 1 -0.000023697 0.000010813 -0.000034640 39 1 0.000003238 0.000007246 0.000004249 40 1 -0.000003329 -0.000002000 0.000000098 41 1 -0.000001593 0.000000918 -0.000003484 42 1 -0.000010828 -0.000008210 0.000009390 43 1 0.000010855 -0.000006705 0.000001226 44 1 0.000001797 0.000007323 -0.000014983 45 1 0.000000044 0.000000929 0.000010458 46 1 0.000002396 0.000003829 0.000003470 47 1 0.000004741 -0.000000751 0.000005896 48 1 -0.000002245 0.000004413 -0.000009637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133597 RMS 0.000028205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130995 RMS 0.000021230 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= -1.28D-06 DEPred=-2.19D-06 R= 5.82D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 4.2426D-01 5.7139D-02 Trust test= 5.82D-01 RLast= 1.90D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 -1 0 Eigenvalues --- 0.00366 0.00429 0.00672 0.00719 0.00847 Eigenvalues --- 0.00961 0.01160 0.01279 0.01479 0.01687 Eigenvalues --- 0.01697 0.01704 0.01718 0.01794 0.01845 Eigenvalues --- 0.01984 0.02072 0.02077 0.02138 0.02145 Eigenvalues --- 0.02172 0.02181 0.02182 0.02184 0.02194 Eigenvalues --- 0.02212 0.02218 0.02235 0.02242 0.02268 Eigenvalues --- 0.02271 0.02282 0.02363 0.02459 0.02503 Eigenvalues --- 0.02554 0.02571 0.02762 0.03870 0.04814 Eigenvalues --- 0.04894 0.05292 0.05531 0.05622 0.05702 Eigenvalues --- 0.05856 0.06603 0.07491 0.09246 0.12766 Eigenvalues --- 0.14060 0.15898 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16006 0.16027 0.16223 0.16868 Eigenvalues --- 0.17392 0.18871 0.19242 0.21787 0.22209 Eigenvalues --- 0.22470 0.22807 0.23307 0.23637 0.23683 Eigenvalues --- 0.24271 0.24544 0.24554 0.24842 0.24981 Eigenvalues --- 0.24999 0.25000 0.25000 0.25104 0.26174 Eigenvalues --- 0.26568 0.27464 0.29005 0.29494 0.29571 Eigenvalues --- 0.30187 0.31625 0.32891 0.33265 0.34308 Eigenvalues --- 0.34442 0.34456 0.34512 0.34750 0.35064 Eigenvalues --- 0.35305 0.35396 0.35408 0.35459 0.35491 Eigenvalues --- 0.35516 0.35604 0.35809 0.35829 0.35915 Eigenvalues --- 0.36112 0.39574 0.41020 0.41674 0.42379 Eigenvalues --- 0.42888 0.43121 0.44820 0.45331 0.46042 Eigenvalues --- 0.46702 0.46760 0.47292 0.47511 0.47627 Eigenvalues --- 0.47846 0.48132 0.48364 0.49295 0.52078 Eigenvalues --- 0.52838 0.53685 0.55401 0.56787 0.60415 Eigenvalues --- 0.62621 0.64941 1.26312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-9.65112036D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10087 0.28318 -0.09269 -0.17172 -0.05946 RFO-DIIS coefs: -0.06018 Iteration 1 RMS(Cart)= 0.00323773 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000343 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 3.30534 -0.00001 -0.00023 0.00008 -0.00014 3.30520 R2 3.23563 0.00002 -0.00012 0.00021 0.00008 3.23571 R3 2.55530 -0.00000 -0.00013 0.00011 -0.00002 2.55528 R4 2.52739 -0.00001 0.00022 -0.00022 0.00000 2.52739 R5 2.64968 0.00005 0.00007 0.00004 0.00011 2.64979 R6 1.84480 0.00002 0.00000 0.00004 0.00004 1.84484 R7 2.54912 0.00010 -0.00014 0.00026 0.00012 2.54924 R8 2.73422 -0.00001 0.00014 -0.00007 0.00007 2.73429 R9 2.53650 -0.00005 -0.00007 -0.00002 -0.00008 2.53642 R10 2.45030 -0.00002 0.00013 -0.00016 -0.00003 2.45028 R11 2.59962 0.00001 -0.00008 0.00002 -0.00007 2.59955 R12 2.50042 -0.00003 0.00002 -0.00004 -0.00001 2.50041 R13 2.49722 0.00005 0.00004 0.00000 0.00005 2.49727 R14 2.55476 0.00001 -0.00002 -0.00005 -0.00007 2.55469 R15 2.19619 -0.00002 0.00001 -0.00004 -0.00003 2.19616 R16 2.94849 0.00003 -0.00044 0.00043 -0.00001 2.94847 R17 2.92089 -0.00001 -0.00010 0.00004 -0.00006 2.92083 R18 2.89758 0.00002 -0.00004 -0.00005 -0.00009 2.89749 R19 2.89022 0.00006 -0.00008 0.00015 0.00006 2.89028 R20 2.84214 0.00002 -0.00005 0.00008 0.00004 2.84218 R21 2.06913 0.00001 0.00002 0.00007 0.00008 2.06921 R22 2.06587 0.00001 0.00001 0.00001 0.00002 2.06589 R23 2.06009 -0.00000 -0.00001 0.00005 0.00005 2.06014 R24 2.63525 0.00001 0.00009 -0.00010 -0.00001 2.63524 R25 2.63831 0.00000 -0.00009 -0.00000 -0.00009 2.63821 R26 2.06146 0.00000 0.00002 -0.00004 -0.00002 2.06143 R27 2.06562 -0.00001 0.00001 -0.00000 0.00001 2.06562 R28 2.06566 -0.00000 0.00002 -0.00000 0.00001 2.06567 R29 2.61611 -0.00001 0.00006 -0.00007 -0.00001 2.61610 R30 2.62813 0.00001 0.00007 -0.00002 0.00005 2.62818 R31 2.04895 0.00000 -0.00000 0.00001 0.00001 2.04896 R32 2.59404 -0.00001 0.00007 -0.00006 0.00001 2.59405 R33 2.77710 0.00001 -0.00004 0.00006 0.00001 2.77711 R34 2.62056 0.00002 -0.00008 0.00009 0.00001 2.62057 R35 2.04723 0.00000 -0.00002 0.00000 -0.00001 2.04721 R36 2.61884 -0.00001 -0.00007 0.00003 -0.00005 2.61879 R37 2.04859 0.00000 -0.00003 0.00002 -0.00002 2.04857 R38 2.04330 0.00001 -0.00003 0.00008 0.00004 2.04334 R39 2.04194 0.00001 -0.00003 0.00002 -0.00001 2.04194 R40 2.64929 -0.00000 0.00003 -0.00007 -0.00004 2.64924 R41 2.64878 0.00004 -0.00015 0.00009 -0.00006 2.64872 R42 2.04328 0.00002 -0.00003 0.00007 0.00004 2.04331 R43 2.61639 -0.00003 0.00006 -0.00009 -0.00003 2.61636 R44 2.05079 0.00001 -0.00003 0.00007 0.00004 2.05084 R45 2.61810 -0.00002 0.00009 -0.00006 0.00003 2.61813 R46 2.04925 -0.00000 0.00002 0.00000 0.00002 2.04928 R47 2.64890 0.00003 -0.00007 0.00004 -0.00002 2.64888 R48 2.04997 0.00001 -0.00003 0.00004 0.00001 2.04999 R49 2.64703 -0.00000 -0.00003 -0.00003 -0.00006 2.64698 R50 2.05015 0.00001 -0.00004 0.00005 0.00001 2.05016 R51 2.70082 -0.00000 0.00004 0.00003 0.00007 2.70089 A1 1.56177 0.00003 -0.00002 0.00008 0.00007 1.56183 A2 1.87266 0.00003 -0.00042 0.00051 0.00009 1.87275 A3 2.09616 0.00003 -0.00001 0.00019 0.00018 2.09634 A4 1.90992 -0.00000 0.00009 -0.00017 -0.00008 1.90984 A5 2.27602 -0.00003 -0.00008 0.00000 -0.00008 2.27594 A6 1.95754 0.00003 -0.00018 0.00027 0.00009 1.95763 A7 1.79174 0.00008 -0.00035 0.00062 0.00027 1.79200 A8 1.78963 0.00013 -0.00052 0.00087 0.00035 1.78998 A9 1.87351 0.00002 -0.00032 0.00044 0.00012 1.87363 A10 1.90503 0.00001 -0.00025 0.00031 0.00006 1.90509 A11 1.93244 -0.00001 0.00002 0.00011 0.00013 1.93257 A12 1.91966 -0.00005 0.00004 -0.00013 -0.00009 1.91957 A13 1.90644 0.00002 0.00032 -0.00036 -0.00005 1.90640 A14 1.92607 0.00000 0.00019 -0.00035 -0.00016 1.92592 A15 1.93871 0.00005 0.00005 0.00005 0.00010 1.93881 A16 1.96728 -0.00003 -0.00016 0.00011 -0.00005 1.96723 A17 1.85599 -0.00001 0.00013 -0.00009 0.00004 1.85603 A18 1.91870 -0.00000 -0.00003 0.00008 0.00006 1.91875 A19 1.90523 -0.00001 -0.00002 0.00004 0.00001 1.90524 A20 1.87498 0.00000 0.00004 -0.00020 -0.00016 1.87482 A21 1.94470 -0.00000 -0.00012 0.00020 0.00007 1.94478 A22 1.89448 0.00001 0.00002 0.00012 0.00014 1.89461 A23 1.87870 -0.00000 -0.00001 -0.00011 -0.00012 1.87858 A24 1.89238 -0.00000 0.00006 -0.00012 -0.00006 1.89232 A25 1.94492 0.00000 0.00012 -0.00020 -0.00008 1.94483 A26 1.90789 0.00000 -0.00007 0.00013 0.00006 1.90795 A27 2.14920 -0.00002 0.00002 -0.00021 -0.00019 2.14901 A28 2.10439 0.00002 -0.00002 0.00014 0.00012 2.10451 A29 2.02957 0.00001 -0.00000 0.00008 0.00008 2.02965 A30 1.91987 -0.00001 0.00020 -0.00036 -0.00015 1.91972 A31 1.93096 0.00002 -0.00003 0.00010 0.00007 1.93104 A32 1.92138 0.00001 -0.00003 0.00009 0.00006 1.92143 A33 1.90085 -0.00000 -0.00006 0.00008 0.00002 1.90086 A34 1.89747 -0.00000 -0.00007 0.00008 0.00000 1.89748 A35 1.89269 -0.00001 -0.00001 0.00001 0.00000 1.89269 A36 1.98259 -0.00003 0.00014 -0.00020 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0.00009 1.06410 D62 -1.02768 0.00000 -0.00023 0.00023 -0.00000 -1.02768 D63 1.93314 -0.00003 -0.00057 -0.00021 -0.00078 1.93236 D64 -1.23178 -0.00004 -0.00023 -0.00079 -0.00103 -1.23281 D65 -2.17688 0.00001 -0.00064 0.00000 -0.00064 -2.17752 D66 0.94139 0.00000 -0.00031 -0.00059 -0.00089 0.94049 D67 -0.10567 0.00001 -0.00067 -0.00003 -0.00069 -0.10636 D68 3.01260 -0.00000 -0.00033 -0.00062 -0.00094 3.01166 D69 0.00198 -0.00000 -0.00024 0.00016 -0.00008 0.00190 D70 -3.13943 -0.00000 0.00001 -0.00004 -0.00003 -3.13946 D71 3.13656 -0.00000 -0.00047 0.00034 -0.00012 3.13644 D72 -0.00485 0.00000 -0.00022 0.00015 -0.00007 -0.00492 D73 3.13862 -0.00000 0.00007 -0.00012 -0.00006 3.13856 D74 0.00594 -0.00000 0.00010 -0.00013 -0.00003 0.00591 D75 0.00384 -0.00000 0.00029 -0.00030 -0.00002 0.00383 D76 -3.12884 -0.00000 0.00032 -0.00031 0.00001 -3.12883 D77 -3.13923 0.00000 0.00026 -0.00012 0.00014 -3.13909 D78 0.00266 0.00000 0.00019 -0.00011 0.00008 0.00274 D79 0.00219 0.00000 0.00001 0.00008 0.00009 0.00228 D80 -3.13911 -0.00000 -0.00006 0.00009 0.00003 -3.13908 D81 -0.00032 0.00000 -0.00015 0.00023 0.00008 -0.00024 D82 -3.14126 -0.00000 -0.00005 0.00002 -0.00002 -3.14128 D83 3.13214 0.00000 -0.00019 0.00024 0.00005 3.13219 D84 -0.00880 0.00000 -0.00008 0.00003 -0.00005 -0.00885 D85 0.00255 -0.00000 0.00023 -0.00045 -0.00022 0.00234 D86 -3.13297 -0.00001 0.00023 -0.00054 -0.00032 -3.13329 D87 3.13753 0.00000 0.00004 0.00009 0.00013 3.13766 D88 0.00201 -0.00000 0.00004 -0.00001 0.00003 0.00203 D89 -3.02759 -0.00001 -0.00062 -0.00033 -0.00095 -3.02854 D90 0.11478 -0.00001 -0.00070 -0.00018 -0.00088 0.11390 D91 0.12087 -0.00001 -0.00043 -0.00088 -0.00131 0.11956 D92 -3.01995 -0.00001 -0.00051 -0.00073 -0.00124 -3.02118 D93 3.14134 0.00000 -0.00006 0.00017 0.00010 3.14144 D94 0.00169 -0.00000 0.00014 -0.00016 -0.00002 0.00167 D95 -0.00054 0.00000 0.00000 0.00015 0.00016 -0.00038 D96 -3.14019 -0.00000 0.00021 -0.00017 0.00004 -3.14015 D97 3.14097 -0.00000 0.00013 -0.00031 -0.00018 3.14079 D98 -0.00259 0.00000 -0.00007 0.00001 -0.00006 -0.00265 D99 -0.00127 -0.00000 0.00003 -0.00011 -0.00008 -0.00135 D100 3.13836 0.00000 -0.00017 0.00021 0.00004 3.13840 D101 -3.13521 -0.00000 -0.00010 0.00007 -0.00003 -3.13523 D102 0.01567 -0.00000 -0.00013 0.00005 -0.00008 0.01559 D103 0.00562 -0.00000 -0.00002 -0.00008 -0.00010 0.00552 D104 -3.12669 -0.00000 -0.00005 -0.00010 -0.00015 -3.12684 D105 3.13616 0.00000 0.00009 -0.00008 0.00001 3.13617 D106 -0.00354 0.00000 0.00010 -0.00006 0.00004 -0.00350 D107 -0.00469 0.00000 0.00001 0.00007 0.00008 -0.00460 D108 3.13881 0.00000 0.00002 0.00009 0.00011 3.13892 D109 -0.00273 0.00000 0.00000 0.00005 0.00005 -0.00267 D110 -3.13995 -0.00000 0.00001 -0.00000 0.00000 -3.13995 D111 3.12972 0.00000 0.00004 0.00006 0.00010 3.12982 D112 -0.00751 0.00000 0.00004 0.00001 0.00005 -0.00746 D113 0.00088 -0.00000 0.00001 -0.00002 -0.00001 0.00086 D114 -3.13955 -0.00000 -0.00002 0.00001 -0.00001 -3.13956 D115 3.14054 -0.00000 0.00000 -0.00004 -0.00004 3.14049 D116 0.00011 -0.00000 -0.00003 -0.00001 -0.00004 0.00007 D117 -0.00118 0.00000 0.00002 -0.00000 0.00002 -0.00116 D118 -3.14086 -0.00000 0.00004 -0.00007 -0.00002 -3.14089 D119 3.13608 0.00000 0.00001 0.00005 0.00007 3.13614 D120 -0.00361 0.00000 0.00004 -0.00001 0.00003 -0.00358 D121 0.00210 -0.00000 -0.00002 -0.00001 -0.00004 0.00206 D122 -3.14141 0.00000 -0.00005 0.00005 0.00000 -3.14140 D123 -3.14066 -0.00000 0.00001 -0.00004 -0.00004 -3.14070 D124 -0.00098 0.00000 -0.00002 0.00002 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000131 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.013741 0.000006 NO RMS Displacement 0.003238 0.000004 NO Predicted change in Energy=-4.763125D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739993 -1.727101 2.572545 2 9 0 -3.561774 -1.071055 1.754719 3 9 0 -7.004565 -1.083558 -1.408897 4 8 0 -0.860908 0.256763 -1.270252 5 7 0 -2.101619 2.032251 0.708826 6 7 0 1.541607 -1.033492 0.241908 7 7 0 -1.794744 2.730165 -0.404072 8 7 0 -3.483213 3.729822 0.705253 9 7 0 8.619671 0.989533 -1.664482 10 6 0 -1.547393 -0.221698 -0.145086 11 6 0 -0.889409 -1.577260 0.259804 12 6 0 -1.406223 0.798929 1.007037 13 6 0 -3.027119 -0.456161 -0.471293 14 6 0 -0.801930 -2.525605 -0.936972 15 6 0 0.471600 -1.401256 0.875220 16 6 0 -3.961281 -0.866897 0.479123 17 6 0 -3.506338 -0.270421 -1.769328 18 6 0 2.640692 -0.979966 1.067429 19 6 0 -5.298973 -1.084218 0.196522 20 6 0 -4.840316 -0.476516 -2.104401 21 6 0 -3.111433 2.639015 1.351992 22 6 0 2.391935 -1.323190 2.373054 23 6 0 -5.716937 -0.880206 -1.109904 24 6 0 3.933074 -0.568411 0.501702 25 6 0 -2.652943 3.736368 -0.361610 26 6 0 5.118183 -0.619090 1.248913 27 6 0 3.988427 -0.110341 -0.821817 28 6 0 6.323289 -0.219018 0.697055 29 6 0 5.189312 0.291343 -1.383961 30 6 0 6.366432 0.240696 -0.626439 31 6 0 7.608742 0.653734 -1.199861 32 1 0 -1.539156 -2.019578 1.022142 33 1 0 -0.344668 1.022175 1.142668 34 1 0 -1.814188 0.406741 1.938830 35 1 0 -0.138207 -2.108522 -1.695587 36 1 0 -1.789894 -2.681834 -1.377814 37 1 0 -0.407455 -3.494578 -0.620167 38 1 0 -1.034995 1.215466 -1.330598 39 1 0 -2.795415 0.037183 -2.528006 40 1 0 -5.987961 -1.401108 0.970149 41 1 0 -5.201499 -0.329511 -3.115893 42 1 0 -3.531009 2.260203 2.273752 43 1 0 3.074330 -1.354688 3.210266 44 1 0 -2.670449 4.499105 -1.127823 45 1 0 5.105882 -0.982554 2.271422 46 1 0 3.070708 -0.074497 -1.398443 47 1 0 7.236049 -0.262833 1.281653 48 1 0 5.223683 0.646487 -2.408507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.427690 0.000000 3 F 8.731793 4.675621 0.000000 4 O 4.611474 4.267110 6.289691 0.000000 5 N 5.067637 3.585590 6.183195 2.934020 0.000000 6 N 2.560381 5.323017 8.704294 3.118247 4.784338 7 N 5.928943 4.715087 6.534248 2.782092 1.348999 8 N 7.148445 4.914873 6.327573 4.779252 2.188735 9 N 9.349964 12.818914 15.763241 9.517023 11.030227 10 C 3.857965 2.896272 5.667517 1.402208 2.473180 11 C 2.833051 3.103634 6.357943 2.388624 3.834011 12 C 3.665772 2.949961 6.381374 2.403614 1.446924 13 C 5.007132 2.370460 4.134345 2.416416 2.905413 14 C 3.915590 4.120395 6.385523 2.802878 5.017160 15 C 1.749035 4.141335 7.823757 3.021201 4.293963 16 C 5.217695 1.352195 3.587916 3.732993 3.451980 17 C 6.245406 3.614276 3.609529 2.743228 3.662892 18 C 2.536975 6.241093 9.958610 4.388104 5.629526 19 C 6.521342 2.333670 2.342309 4.862724 4.494209 20 C 7.387668 4.108643 2.352913 4.131488 4.659251 21 C 5.948631 3.758938 6.052812 4.197160 1.342218 22 C 1.712265 5.991040 10.131870 5.133315 5.849844 23 C 7.481284 3.589877 1.337436 4.989933 4.986052 24 C 3.978281 7.615474 11.115202 5.177161 6.574486 25 C 7.069001 5.330679 6.577622 4.018043 2.086577 26 C 4.706191 8.706421 12.419368 6.546972 7.710178 27 C 4.968695 8.035362 11.051592 4.883841 6.634925 28 C 6.079883 9.977930 13.520879 7.463870 8.720518 29 C 6.286851 9.396219 12.271170 6.051387 7.782557 30 C 6.764801 10.293681 13.459177 7.255976 8.757881 31 C 8.190185 11.682674 14.717698 8.479240 9.991722 32 H 2.771969 2.351032 6.054485 3.301033 4.102664 33 H 3.283224 3.886642 7.436318 2.583514 2.072522 34 H 3.388026 2.296047 6.353603 3.351036 2.058595 35 H 4.374205 4.970086 6.948354 2.509538 5.175152 36 H 4.787190 3.942960 5.454195 3.083819 5.164673 37 H 3.825444 4.632847 7.068025 3.834161 5.931464 38 H 5.200366 4.596952 6.397453 0.976247 2.442146 39 H 6.451933 4.489680 4.497267 2.317861 3.865066 40 H 6.923822 2.571161 2.606565 5.835632 5.192292 41 H 8.343436 5.192441 2.594893 4.752982 5.460371 42 H 5.850583 3.371590 6.066979 4.868591 2.131692 43 H 2.448368 6.799775 11.090280 6.177209 6.672257 44 H 8.005591 6.334839 7.073167 4.614347 3.127653 45 H 4.439146 8.683495 12.657721 7.048542 7.967361 46 H 4.892042 7.411165 10.125682 3.947628 5.969249 47 H 6.783010 10.838357 14.515775 8.505463 9.632631 48 H 7.109731 9.872520 12.390413 6.202399 8.080728 6 7 8 9 10 6 N 0.000000 7 N 5.070862 0.000000 8 N 6.939213 2.254073 0.000000 9 N 7.604337 10.633836 12.633472 0.000000 10 C 3.217250 2.973508 4.481628 10.351079 0.000000 11 C 2.491153 4.451322 5.923796 10.035631 1.560265 12 C 3.554278 2.423190 3.604871 10.377470 1.545638 13 C 4.659959 3.417007 4.372040 11.796670 1.533288 14 C 3.018000 5.375201 7.001182 10.082262 2.547703 15 C 1.296630 4.882780 6.480540 8.863239 2.551218 16 C 5.510517 4.291011 4.627042 12.896577 2.575417 17 C 5.487175 3.714431 4.703832 12.191741 2.545191 18 C 1.375623 5.966865 7.734047 6.862248 4.425519 19 C 6.840919 5.214390 5.170182 14.194803 3.864582 20 C 6.822340 4.738083 5.237286 13.546736 3.840207 21 C 6.030786 2.196756 1.321496 12.224512 3.587637 22 C 2.312740 6.455261 7.926655 7.774001 4.803396 23 C 7.384941 5.377414 5.434766 14.468649 4.330081 24 C 2.450083 6.671501 8.574238 5.392933 5.529382 25 C 6.380443 1.323160 1.351883 11.675375 4.115265 26 C 3.738674 7.857380 9.653632 4.830731 6.821368 27 C 2.823233 6.456628 8.538396 4.834069 5.578142 28 C 4.871859 8.707045 10.571703 3.508678 7.915608 29 C 4.207658 7.462243 9.560368 3.511912 6.868858 30 C 5.065226 8.535320 10.533893 2.591404 7.941922 31 C 6.460306 9.662836 11.667187 1.162158 9.258172 32 H 3.327496 4.965830 6.077449 10.930437 2.143562 33 H 2.931752 2.722564 4.168111 9.393643 2.156867 34 H 4.026807 3.299677 3.917937 11.053910 2.192902 35 H 2.780530 5.274943 7.144184 9.289743 2.819568 36 H 4.054557 5.498903 6.950959 11.041746 2.762372 37 H 3.255604 6.381120 7.962976 10.133451 3.498129 38 H 3.764235 1.931317 4.057149 9.663079 1.932209 39 H 5.256285 3.572757 4.956069 11.487247 2.702386 40 H 7.573630 6.044747 5.715800 15.034604 4.727938 41 H 7.565705 5.321802 5.833682 13.959627 4.710606 42 H 6.380301 3.225868 2.149943 12.836016 3.993161 43 H 3.356122 7.311453 8.667682 7.746570 5.822575 44 H 7.087116 2.102338 2.147684 11.835198 4.951061 45 H 4.101900 8.280169 9.921287 5.632688 7.119304 46 H 2.438969 5.703290 7.864621 5.656317 4.787424 47 H 5.839662 9.662035 11.453214 3.487484 8.898659 48 H 4.837842 7.590638 9.747436 3.493420 7.191961 11 12 13 14 15 11 C 0.000000 12 C 2.543959 0.000000 13 C 2.522136 2.527452 0.000000 14 C 1.529472 3.898316 3.074235 0.000000 15 C 1.504015 2.895584 3.866179 2.483965 0.000000 16 C 3.160555 3.095479 1.394508 3.839028 4.482507 17 C 3.559988 3.641730 1.396082 3.618355 4.908810 18 C 3.670236 4.421044 5.896280 4.272970 2.217969 19 C 4.437494 4.399624 2.449848 4.856522 5.818992 20 C 4.734001 4.806330 2.440315 4.676561 6.160336 21 C 4.889503 2.532322 3.593270 6.102988 5.421183 22 C 3.911214 4.560197 6.181277 4.754245 2.436654 23 C 5.066262 5.087553 2.796920 5.185994 6.519985 24 C 4.932812 5.534715 7.028769 5.321715 3.579797 25 C 5.633014 3.472182 4.210622 6.555120 6.139030 26 C 6.163407 6.681104 8.326559 6.592467 4.726749 27 C 5.207210 5.768338 7.032804 5.366030 4.112720 28 C 7.352485 7.802414 9.426102 7.665451 5.972579 29 C 6.568446 7.033889 8.300690 6.635508 5.497780 30 C 7.532438 7.962036 9.420640 7.689880 6.300795 31 C 8.906544 9.282299 10.718405 8.995371 7.711533 32 H 1.094977 2.821681 2.624625 2.153530 2.108802 33 H 2.798795 1.093221 3.462064 4.137721 2.571156 34 H 2.758732 1.090177 2.832753 4.230078 3.102410 35 H 2.161041 4.167171 3.546125 1.090863 2.735167 36 H 2.170888 4.236795 2.702985 1.093080 3.439536 37 H 2.163964 4.698887 4.014571 1.093108 2.718624 38 H 3.217125 2.403301 2.738850 3.768935 3.739344 39 H 3.743150 3.873842 2.127709 3.615696 4.931982 40 H 5.150810 5.082701 3.425969 5.638841 6.460258 41 H 5.616612 5.716297 3.426059 5.378358 7.018667 42 H 5.075446 2.873082 3.894587 6.376565 5.602058 43 H 4.946311 5.437613 7.182542 5.796207 3.496971 44 H 6.482270 4.455019 5.011278 7.271475 6.978461 45 H 6.351677 6.868760 8.599144 6.897611 4.858113 46 H 4.548693 5.156754 6.179706 4.606322 3.699350 47 H 8.294272 8.711579 10.413587 8.640112 6.871605 48 H 7.030991 7.459546 8.546599 6.966749 6.128491 16 17 18 19 20 16 C 0.000000 17 C 2.370293 0.000000 18 C 6.629097 6.807101 0.000000 19 C 1.384382 2.782152 7.987968 0.000000 20 C 2.756755 1.390772 8.141219 2.423616 0.000000 21 C 3.711545 4.285254 6.801834 4.470225 4.964093 22 C 6.645188 7.284042 1.372713 7.996528 8.548094 23 C 2.368019 2.386090 8.637169 1.386746 1.385804 24 C 7.900028 7.784036 1.469583 9.251480 9.152736 25 C 4.858871 4.331779 7.232463 5.527300 5.056710 26 C 9.115407 9.144053 2.510205 10.480507 10.508889 27 C 8.090900 7.556116 2.478283 9.393682 8.928931 28 C 10.307261 10.134459 3.778590 11.665166 11.512626 29 C 9.409885 8.722294 3.757792 10.695523 10.084745 30 C 10.445605 9.951834 4.270871 11.769211 11.326516 31 C 11.789687 11.167961 5.700096 13.098835 12.532945 32 H 2.736829 3.836881 4.307432 3.961411 4.801455 33 H 4.133857 4.488505 3.595359 5.466007 5.744596 34 H 2.891868 4.131870 4.746394 4.171609 5.126919 35 H 4.570218 3.837755 4.078011 5.591314 4.994037 36 H 3.384838 2.985695 5.339070 4.164678 3.833592 37 H 4.554429 4.617232 4.296796 5.513961 5.564343 38 H 4.021750 2.916827 4.907253 5.079582 4.235805 39 H 3.349542 1.084262 6.596440 3.866316 2.150569 40 H 2.152654 3.865441 8.639472 1.083338 3.409518 41 H 3.840712 2.165711 8.911972 3.398702 1.084058 42 H 3.631058 4.769817 7.074164 4.315755 5.326550 43 H 7.562863 8.323291 2.218154 8.903259 9.573844 44 H 5.748261 4.884529 7.940250 6.311619 5.515327 45 H 9.243330 9.539661 2.743496 10.610211 10.877994 46 H 7.321340 6.590407 2.661825 8.579919 7.952628 47 H 11.242292 11.167247 4.655907 12.608686 12.543907 48 H 9.746399 8.801280 4.625940 10.977605 10.131027 21 22 23 24 25 21 C 0.000000 22 C 6.857747 0.000000 23 C 5.023396 8.836347 0.000000 24 C 7.786890 2.539048 9.788626 0.000000 25 C 2.085863 7.650379 5.591132 7.915304 0.000000 26 C 8.851692 3.031811 11.091980 1.401919 9.052856 27 C 7.917854 3.771869 9.740111 1.401640 7.688742 28 C 9.879842 4.414037 12.193003 2.423504 9.866032 29 C 9.049827 4.954513 10.972415 2.423434 8.626376 30 C 9.974770 5.219131 12.144874 2.801533 9.676723 31 C 11.197118 6.624880 13.413977 4.230779 10.747440 32 H 4.927814 4.214664 4.826763 5.685247 6.023803 33 H 3.211382 3.808357 6.128165 4.608674 3.867535 34 H 2.647692 4.568663 5.116880 6.003939 4.133032 35 H 6.377062 4.855121 5.742300 4.875997 6.501241 36 H 6.124520 5.779500 4.328891 6.383690 6.555215 37 H 6.987265 4.637982 5.938466 5.353618 7.575992 38 H 3.678910 5.648510 5.134309 5.587598 3.148276 39 H 4.682284 7.264958 3.374597 7.403948 4.289236 40 H 4.974214 8.496873 2.161345 9.966933 6.268140 41 H 5.756954 9.422111 2.143113 9.827741 5.532864 42 H 1.081289 6.923281 5.107796 8.176414 3.145663 43 H 7.593847 1.080546 9.806905 2.948219 8.454514 44 H 3.131115 8.472485 6.182103 8.481839 1.081276 45 H 9.026926 2.737129 11.339191 2.163077 9.455181 46 H 7.290192 4.030405 8.829220 2.144336 6.953984 47 H 10.746909 5.077495 13.186377 3.407542 10.792872 48 H 9.358722 5.895910 11.122694 3.407486 8.705078 26 27 28 29 30 26 C 0.000000 27 C 2.413110 0.000000 28 C 1.384517 2.787538 0.000000 29 C 2.786749 1.385453 2.424252 0.000000 30 C 2.411287 2.411702 1.401726 1.400720 0.000000 31 C 3.717454 3.719329 2.452014 2.453337 1.429247 32 H 6.806831 6.131846 8.072530 7.510123 8.385998 33 H 5.705066 4.890553 6.797116 6.127226 6.984219 34 H 7.041739 6.446619 8.255430 7.752630 8.575005 35 H 6.206297 4.667473 7.144641 5.851403 6.998016 36 H 7.673079 6.349071 8.728935 7.586115 8.696632 37 H 6.503427 5.551351 7.600479 6.800027 7.735493 38 H 6.919615 5.220286 7.766175 6.292761 7.498475 39 H 8.793228 6.996668 9.675611 8.070273 9.359317 40 H 11.137131 10.217902 12.370885 11.547192 12.564856 41 H 11.208534 9.474469 12.139668 10.552440 11.846499 42 H 9.173284 8.470179 10.282981 9.659154 10.509464 43 H 2.926661 4.317600 4.261656 5.318786 5.301272 44 H 9.618087 8.104398 10.318828 8.918897 10.002532 45 H 1.085256 3.402586 2.131595 3.871898 3.388646 46 H 3.390757 1.084431 3.871858 2.150007 3.399578 47 H 2.147870 3.872324 1.084806 3.406133 2.156523 48 H 3.871632 2.148541 3.406280 1.084898 2.155529 31 32 33 34 35 31 C 0.000000 32 H 9.786109 0.000000 33 H 8.299393 3.270105 0.000000 34 H 9.934989 2.608253 1.781046 0.000000 35 H 8.239600 3.058859 4.230790 4.726991 0.000000 36 H 9.974570 2.502248 4.707568 4.532109 1.777003 37 H 9.044553 2.480635 4.848978 4.873156 1.774873 38 H 8.662957 4.031758 2.575065 3.456927 3.462129 39 H 10.506693 4.290921 4.522192 4.588247 3.515356 40 H 13.921266 4.491890 6.144006 4.650487 6.467318 41 H 12.990005 5.778617 6.599334 6.129124 5.551494 42 H 11.778828 4.883700 3.600671 2.548522 6.808268 43 H 6.636556 5.149196 4.649085 5.349467 5.912364 44 H 10.975147 6.956680 4.759562 5.185074 7.098968 45 H 4.581653 6.840515 5.916209 7.065985 6.671239 46 H 4.600381 5.558184 4.395990 5.935587 3.810864 47 H 2.671500 8.953084 7.690113 9.098736 8.163955 48 H 2.673833 8.038236 6.615022 8.275775 6.070271 36 37 38 39 40 36 H 0.000000 37 H 1.773619 0.000000 38 H 3.970019 4.804481 0.000000 39 H 3.118824 4.670711 2.433355 0.000000 40 H 4.977645 6.168774 6.055722 4.949557 0.000000 41 H 4.493705 6.263319 4.788944 2.503860 4.296811 42 H 6.386638 7.158831 4.506984 5.342265 4.597955 43 H 6.817073 5.601265 6.641663 8.325803 9.335170 44 H 7.239044 8.323331 3.673979 4.678128 7.086599 45 H 7.984749 6.713303 7.450920 9.300800 11.177739 46 H 5.515803 4.939664 4.304114 5.974930 9.456722 47 H 9.715554 8.513768 8.798829 10.734700 13.276563 48 H 7.831368 7.215005 6.376259 8.043101 11.887343 41 42 43 44 45 41 H 0.000000 42 H 6.208497 0.000000 43 H 10.467121 7.587819 0.000000 44 H 5.802945 4.162206 9.278383 0.000000 45 H 11.648680 9.225582 2.268726 10.103207 0.000000 46 H 8.452460 7.906864 4.783210 7.345200 4.293531 47 H 13.192250 11.103130 4.715039 11.252570 2.456674 48 H 10.494637 10.058442 6.339955 8.876945 4.956751 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.485025 4.300437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0628373 0.0598223 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.3514479199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= -0.000164 -0.000196 0.000459 Rot= 1.000000 0.000012 -0.000007 0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2777. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1633 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2777. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2311 1785. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036848 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000013639 -0.000002298 0.000004493 2 9 -0.000023032 0.000000692 0.000007564 3 9 0.000013549 0.000000766 0.000001724 4 8 0.000024006 -0.000006499 0.000020791 5 7 -0.000026368 -0.000005569 -0.000067748 6 7 -0.000023893 0.000012082 -0.000009191 7 7 0.000020725 -0.000005475 -0.000025594 8 7 -0.000003672 0.000001953 0.000029609 9 7 0.000007488 0.000013122 -0.000020936 10 6 -0.000015745 0.000037589 -0.000013418 11 6 0.000005125 -0.000037450 0.000018856 12 6 0.000030841 0.000024639 0.000024280 13 6 0.000000217 -0.000009367 -0.000009649 14 6 0.000001309 -0.000014052 -0.000016260 15 6 -0.000015729 -0.000010059 0.000001382 16 6 -0.000029816 -0.000005933 0.000004607 17 6 -0.000021139 0.000005714 -0.000022080 18 6 0.000010747 -0.000021700 0.000022088 19 6 0.000030717 -0.000001161 0.000029971 20 6 0.000013594 0.000008108 -0.000003778 21 6 -0.000009409 0.000013630 0.000052599 22 6 0.000003970 0.000008180 -0.000010146 23 6 -0.000021742 0.000001910 -0.000015252 24 6 0.000005523 -0.000007373 0.000023505 25 6 0.000008757 -0.000026346 0.000005634 26 6 0.000022445 -0.000001862 0.000026393 27 6 0.000017417 0.000023554 -0.000073570 28 6 0.000010811 -0.000014743 0.000042826 29 6 -0.000029886 0.000001194 -0.000019470 30 6 -0.000002916 0.000016684 -0.000038747 31 6 -0.000027661 -0.000027457 0.000051075 32 1 0.000025722 0.000018118 -0.000020246 33 1 -0.000006088 0.000011597 0.000013902 34 1 -0.000004054 0.000000699 -0.000017558 35 1 0.000001009 -0.000004579 -0.000007878 36 1 0.000009033 0.000002080 0.000003355 37 1 -0.000006342 0.000007178 -0.000000720 38 1 -0.000014817 0.000000316 0.000016340 39 1 -0.000006110 -0.000001339 -0.000001980 40 1 -0.000007403 -0.000003588 0.000004207 41 1 -0.000003715 0.000001047 -0.000009250 42 1 -0.000000848 -0.000003153 -0.000007282 43 1 0.000008284 -0.000004410 0.000005130 44 1 0.000003977 -0.000008191 -0.000000216 45 1 0.000004131 0.000007201 -0.000002476 46 1 0.000017489 0.000005088 0.000001320 47 1 -0.000001638 -0.000003573 0.000010772 48 1 -0.000008503 0.000003036 -0.000008982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073570 RMS 0.000018436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068797 RMS 0.000014320 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= -4.92D-07 DEPred=-4.76D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.05D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 0 1 -1 0 Eigenvalues --- 0.00362 0.00428 0.00464 0.00677 0.00762 Eigenvalues --- 0.00962 0.01156 0.01277 0.01487 0.01666 Eigenvalues --- 0.01697 0.01706 0.01754 0.01795 0.01974 Eigenvalues --- 0.01985 0.02076 0.02077 0.02138 0.02146 Eigenvalues --- 0.02174 0.02181 0.02182 0.02187 0.02193 Eigenvalues --- 0.02213 0.02218 0.02235 0.02244 0.02269 Eigenvalues --- 0.02272 0.02282 0.02386 0.02470 0.02514 Eigenvalues --- 0.02560 0.02575 0.02846 0.03876 0.04866 Eigenvalues --- 0.04892 0.05387 0.05583 0.05638 0.05714 Eigenvalues --- 0.05849 0.06604 0.07459 0.09305 0.12793 Eigenvalues --- 0.14521 0.15882 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16004 0.16015 0.16077 0.16300 0.16865 Eigenvalues --- 0.17467 0.18850 0.19399 0.21877 0.22311 Eigenvalues --- 0.22497 0.22800 0.23312 0.23643 0.23923 Eigenvalues --- 0.24307 0.24471 0.24670 0.24932 0.24991 Eigenvalues --- 0.24999 0.25000 0.25103 0.25361 0.26450 Eigenvalues --- 0.27357 0.27884 0.28957 0.29557 0.30035 Eigenvalues --- 0.30406 0.31955 0.33195 0.33278 0.34427 Eigenvalues --- 0.34444 0.34489 0.34626 0.34766 0.35127 Eigenvalues --- 0.35310 0.35396 0.35407 0.35475 0.35490 Eigenvalues --- 0.35549 0.35635 0.35820 0.35880 0.36035 Eigenvalues --- 0.36048 0.39760 0.41245 0.41718 0.42379 Eigenvalues --- 0.42948 0.43207 0.45216 0.45851 0.46437 Eigenvalues --- 0.46745 0.46783 0.47478 0.47606 0.47811 Eigenvalues --- 0.47895 0.48165 0.48777 0.51299 0.52280 Eigenvalues --- 0.52896 0.53773 0.56005 0.56829 0.60270 Eigenvalues --- 0.62647 0.65215 1.26515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.41909022D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55631 -0.01866 -0.28046 -0.06945 -0.05804 RFO-DIIS coefs: -0.05808 -0.07162 Iteration 1 RMS(Cart)= 0.00170505 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30520 0.00001 -0.00032 0.00020 -0.00012 3.30507 R2 3.23571 0.00000 -0.00001 0.00005 0.00005 3.23576 R3 2.55528 0.00000 -0.00012 0.00008 -0.00003 2.55524 R4 2.52739 -0.00001 0.00017 -0.00015 0.00001 2.52740 R5 2.64979 -0.00003 0.00016 -0.00014 0.00002 2.64981 R6 1.84484 0.00000 0.00005 -0.00002 0.00003 1.84487 R7 2.54924 -0.00001 -0.00002 0.00004 0.00002 2.54926 R8 2.73429 -0.00002 0.00022 -0.00019 0.00003 2.73432 R9 2.53642 0.00002 -0.00012 0.00009 -0.00003 2.53640 R10 2.45028 0.00001 0.00007 -0.00006 0.00002 2.45029 R11 2.59955 0.00003 -0.00015 0.00013 -0.00002 2.59953 R12 2.50041 -0.00001 0.00002 -0.00004 -0.00002 2.50039 R13 2.49727 -0.00002 0.00007 -0.00008 -0.00001 2.49726 R14 2.55469 0.00003 -0.00011 0.00009 -0.00002 2.55467 R15 2.19616 0.00002 -0.00002 0.00001 -0.00001 2.19615 R16 2.94847 0.00005 -0.00033 0.00039 0.00006 2.94854 R17 2.92083 0.00000 -0.00008 0.00004 -0.00004 2.92079 R18 2.89749 0.00006 -0.00020 0.00029 0.00008 2.89758 R19 2.89028 0.00002 -0.00011 0.00017 0.00006 2.89035 R20 2.84218 0.00001 0.00000 0.00005 0.00005 2.84223 R21 2.06921 -0.00004 0.00009 -0.00011 -0.00002 2.06918 R22 2.06589 -0.00000 0.00001 -0.00000 0.00001 2.06590 R23 2.06014 -0.00001 0.00007 -0.00007 -0.00000 2.06013 R24 2.63524 0.00004 0.00002 0.00008 0.00010 2.63534 R25 2.63821 0.00004 -0.00019 0.00016 -0.00003 2.63818 R26 2.06143 0.00000 -0.00003 0.00002 -0.00001 2.06142 R27 2.06562 -0.00001 0.00005 -0.00006 -0.00001 2.06561 R28 2.06567 -0.00001 0.00003 -0.00004 -0.00001 2.06567 R29 2.61610 -0.00002 0.00004 -0.00007 -0.00003 2.61607 R30 2.62818 -0.00001 0.00011 -0.00007 0.00004 2.62822 R31 2.04896 -0.00000 0.00001 -0.00001 0.00000 2.04896 R32 2.59405 -0.00001 0.00007 -0.00007 0.00000 2.59406 R33 2.77711 0.00002 -0.00003 0.00008 0.00005 2.77716 R34 2.62057 0.00002 -0.00006 0.00009 0.00003 2.62060 R35 2.04721 0.00001 -0.00003 0.00004 0.00001 2.04722 R36 2.61879 0.00001 -0.00010 0.00006 -0.00005 2.61874 R37 2.04857 0.00001 -0.00005 0.00005 0.00000 2.04858 R38 2.04334 -0.00001 0.00001 -0.00000 0.00001 2.04335 R39 2.04194 0.00001 -0.00004 0.00005 0.00001 2.04194 R40 2.64924 0.00002 -0.00004 0.00005 0.00001 2.64925 R41 2.64872 0.00007 -0.00022 0.00027 0.00004 2.64876 R42 2.04331 -0.00000 0.00000 -0.00000 0.00000 2.04332 R43 2.61636 -0.00002 0.00003 -0.00009 -0.00005 2.61630 R44 2.05084 -0.00000 0.00002 -0.00000 0.00002 2.05086 R45 2.61813 -0.00003 0.00012 -0.00013 -0.00001 2.61811 R46 2.04928 -0.00002 0.00005 -0.00006 -0.00001 2.04926 R47 2.64888 0.00004 -0.00011 0.00015 0.00004 2.64892 R48 2.04999 0.00000 -0.00001 0.00003 0.00002 2.05000 R49 2.64698 0.00002 -0.00009 0.00008 -0.00001 2.64697 R50 2.05016 0.00001 -0.00003 0.00005 0.00002 2.05018 R51 2.70089 -0.00003 0.00012 -0.00012 -0.00001 2.70088 A1 1.56183 0.00001 0.00001 0.00004 0.00006 1.56189 A2 1.87275 -0.00004 -0.00020 -0.00010 -0.00030 1.87245 A3 2.09634 -0.00001 0.00021 -0.00012 0.00009 2.09643 A4 1.90984 0.00003 -0.00009 0.00017 0.00008 1.90992 A5 2.27594 -0.00002 -0.00009 -0.00004 -0.00014 2.27581 A6 1.95763 0.00000 -0.00006 0.00011 0.00005 1.95768 A7 1.79200 -0.00003 0.00001 -0.00005 -0.00004 1.79196 A8 1.78998 -0.00001 -0.00014 0.00022 0.00008 1.79006 A9 1.87363 -0.00001 -0.00020 0.00010 -0.00010 1.87352 A10 1.90509 -0.00002 -0.00003 -0.00026 -0.00029 1.90479 A11 1.93257 0.00001 0.00012 -0.00006 0.00005 1.93262 A12 1.91957 0.00002 0.00022 -0.00005 0.00017 1.91974 A13 1.90640 0.00001 -0.00001 0.00015 0.00014 1.90654 A14 1.92592 -0.00000 -0.00009 0.00013 0.00003 1.92595 A15 1.93881 0.00000 -0.00016 0.00017 0.00001 1.93883 A16 1.96723 0.00001 0.00004 0.00001 0.00006 1.96728 A17 1.85603 -0.00000 0.00024 -0.00020 0.00004 1.85607 A18 1.91875 -0.00001 0.00002 -0.00001 0.00001 1.91876 A19 1.90524 0.00000 -0.00013 0.00011 -0.00002 1.90522 A20 1.87482 -0.00000 -0.00001 -0.00010 -0.00011 1.87471 A21 1.94478 -0.00003 0.00011 -0.00022 -0.00011 1.94467 A22 1.89461 0.00000 0.00017 -0.00009 0.00007 1.89469 A23 1.87858 0.00001 -0.00020 0.00010 -0.00010 1.87848 A24 1.89232 0.00002 -0.00002 0.00007 0.00005 1.89237 A25 1.94483 0.00001 -0.00006 0.00007 0.00001 1.94485 A26 1.90795 -0.00000 0.00001 0.00007 0.00008 1.90803 A27 2.14901 0.00003 -0.00023 0.00022 -0.00002 2.14899 A28 2.10451 -0.00001 0.00014 -0.00012 0.00001 2.10452 A29 2.02965 -0.00002 0.00009 -0.00009 0.00001 2.02965 A30 1.91972 0.00001 -0.00002 0.00001 -0.00001 1.91971 A31 1.93104 -0.00000 -0.00003 0.00003 -0.00000 1.93104 A32 1.92143 -0.00001 0.00004 -0.00003 0.00000 1.92144 A33 1.90086 -0.00000 -0.00003 0.00002 -0.00000 1.90086 A34 1.89748 -0.00000 0.00001 0.00001 0.00002 1.89750 A35 1.89269 0.00000 0.00004 -0.00004 -0.00001 1.89268 A36 1.98253 -0.00001 0.00009 -0.00013 -0.00004 1.98249 A37 2.11081 0.00002 -0.00003 0.00012 0.00009 2.11089 A38 2.18964 -0.00000 -0.00005 0.00000 -0.00005 2.18959 A39 2.08230 0.00003 -0.00008 0.00014 0.00006 2.08236 A40 2.04245 -0.00003 0.00016 -0.00018 -0.00002 2.04242 A41 2.15844 0.00000 -0.00008 0.00004 -0.00004 2.15840 A42 2.13357 0.00001 -0.00003 0.00005 0.00002 2.13359 A43 2.05246 0.00000 0.00016 -0.00013 0.00003 2.05249 A44 2.09712 -0.00001 -0.00013 0.00008 -0.00005 2.09707 A45 2.00013 -0.00000 0.00002 -0.00002 -0.00001 2.00012 A46 2.07432 0.00003 -0.00012 0.00016 0.00003 2.07435 A47 2.20872 -0.00003 0.00011 -0.00013 -0.00003 2.20869 A48 2.04930 0.00000 -0.00002 0.00004 0.00002 2.04932 A49 2.11143 0.00000 -0.00001 0.00002 0.00001 2.11144 A50 2.12246 -0.00000 0.00003 -0.00006 -0.00003 2.12242 A51 2.06805 -0.00000 -0.00004 0.00002 -0.00002 2.06802 A52 2.12266 0.00000 -0.00007 0.00006 -0.00001 2.12265 A53 2.09248 0.00000 0.00011 -0.00008 0.00003 2.09251 A54 1.92868 -0.00002 0.00015 -0.00025 -0.00010 1.92858 A55 2.14367 0.00001 0.00014 0.00002 0.00016 2.14383 A56 2.21081 0.00001 -0.00029 0.00022 -0.00006 2.21075 A57 1.92264 0.00000 -0.00006 -0.00000 -0.00006 1.92258 A58 2.10846 0.00000 -0.00006 0.00009 0.00002 2.10849 A59 2.25207 -0.00000 0.00012 -0.00008 0.00004 2.25211 A60 2.06964 -0.00000 -0.00008 0.00004 -0.00004 2.06961 A61 2.08619 -0.00000 0.00000 0.00001 0.00001 2.08620 A62 2.12735 0.00000 0.00008 -0.00005 0.00002 2.12738 A63 2.12717 -0.00004 0.00020 -0.00023 -0.00003 2.12714 A64 2.08260 0.00003 -0.00009 0.00012 0.00003 2.08264 A65 2.07341 0.00001 -0.00011 0.00011 -0.00000 2.07341 A66 2.00423 0.00002 0.00008 -0.00010 -0.00002 2.00420 A67 2.12256 -0.00002 0.00000 -0.00003 -0.00002 2.12254 A68 2.15639 -0.00000 -0.00008 0.00013 0.00004 2.15643 A69 2.10937 -0.00001 0.00006 -0.00006 0.00000 2.10937 A70 2.09983 0.00001 -0.00001 0.00004 0.00003 2.09986 A71 2.07395 -0.00000 -0.00005 0.00002 -0.00003 2.07392 A72 2.10844 -0.00000 0.00005 -0.00006 -0.00001 2.10843 A73 2.07085 0.00001 -0.00000 0.00002 0.00002 2.07088 A74 2.10389 -0.00001 -0.00004 0.00003 -0.00001 2.10388 A75 2.09198 -0.00001 0.00008 -0.00007 0.00001 2.09199 A76 2.10122 -0.00000 0.00001 -0.00003 -0.00002 2.10120 A77 2.08998 0.00002 -0.00009 0.00010 0.00001 2.08998 A78 2.09266 -0.00002 0.00009 -0.00008 0.00001 2.09267 A79 2.10081 -0.00000 -0.00004 0.00000 -0.00003 2.10078 A80 2.08971 0.00002 -0.00006 0.00008 0.00002 2.08973 A81 2.09050 0.00003 -0.00017 0.00015 -0.00001 2.09049 A82 2.09479 -0.00002 0.00010 -0.00012 -0.00002 2.09477 A83 2.09790 -0.00001 0.00006 -0.00003 0.00003 2.09793 A84 3.14006 0.00004 -0.00022 0.00210 0.00188 3.14194 A85 3.14122 -0.00001 0.00006 -0.00032 -0.00026 3.14095 D1 0.00638 0.00000 -0.00002 0.00010 0.00008 0.00646 D2 3.12702 -0.00000 0.00027 -0.00029 -0.00002 3.12700 D3 -0.00465 -0.00000 0.00008 -0.00017 -0.00009 -0.00474 D4 3.13154 0.00000 0.00007 0.00011 0.00019 3.13173 D5 -2.79057 -0.00000 -0.00206 0.00048 -0.00157 -2.79215 D6 -0.71051 0.00000 -0.00192 0.00034 -0.00158 -0.71210 D7 1.41299 -0.00001 -0.00198 0.00028 -0.00171 1.41128 D8 3.09944 0.00000 0.00040 0.00034 0.00074 3.10018 D9 0.00240 -0.00000 -0.00017 0.00011 -0.00006 0.00234 D10 -0.99892 0.00000 0.00198 0.00016 0.00214 -0.99678 D11 1.08375 0.00001 0.00213 0.00005 0.00218 1.08592 D12 -3.13614 0.00001 0.00212 0.00014 0.00226 -3.13388 D13 2.08749 0.00001 0.00269 0.00045 0.00314 2.09063 D14 -2.11303 0.00002 0.00284 0.00034 0.00317 -2.10986 D15 -0.04973 0.00002 0.00283 0.00043 0.00325 -0.04648 D16 -0.00777 -0.00000 0.00022 -0.00022 -0.00001 -0.00778 D17 3.14072 0.00000 0.00015 -0.00011 0.00004 3.14076 D18 -3.09875 -0.00001 -0.00044 -0.00048 -0.00092 -3.09967 D19 0.04974 -0.00001 -0.00051 -0.00036 -0.00087 0.04887 D20 -0.00618 0.00000 -0.00004 0.00000 -0.00004 -0.00622 D21 -3.12571 0.00000 -0.00035 0.00041 0.00006 -3.12565 D22 0.00251 -0.00000 0.00011 -0.00014 -0.00003 0.00248 D23 -3.13333 -0.00000 -0.00010 -0.00001 -0.00011 -3.13345 D24 0.00370 0.00001 0.00007 0.00003 0.00011 0.00381 D25 3.13978 0.00000 0.00004 0.00006 0.00011 3.13989 D26 0.00928 0.00000 -0.00016 0.00023 0.00007 0.00935 D27 -3.13953 0.00000 -0.00009 0.00011 0.00001 -3.13952 D28 -0.00818 -0.00001 0.00005 -0.00016 -0.00011 -0.00829 D29 3.13905 -0.00000 0.00008 -0.00019 -0.00011 3.13894 D30 -0.90286 -0.00001 -0.00022 -0.00018 -0.00040 -0.90326 D31 1.25940 -0.00001 -0.00028 -0.00005 -0.00033 1.25906 D32 -2.97394 -0.00001 -0.00012 -0.00029 -0.00041 -2.97435 D33 -2.97360 0.00001 -0.00019 0.00011 -0.00008 -2.97368 D34 -0.81134 0.00001 -0.00025 0.00023 -0.00002 -0.81136 D35 1.23851 0.00001 -0.00009 -0.00000 -0.00009 1.23841 D36 1.19349 -0.00000 -0.00020 -0.00011 -0.00032 1.19317 D37 -2.92744 -0.00001 -0.00026 0.00001 -0.00025 -2.92769 D38 -0.87759 -0.00001 -0.00010 -0.00022 -0.00033 -0.87792 D39 1.17282 0.00000 0.00036 -0.00007 0.00029 1.17311 D40 -0.91121 0.00001 0.00010 0.00014 0.00024 -0.91097 D41 -3.01175 -0.00000 0.00014 -0.00004 0.00010 -3.01164 D42 -3.05907 -0.00001 0.00023 -0.00014 0.00009 -3.05898 D43 1.14009 -0.00000 -0.00003 0.00007 0.00004 1.14013 D44 -0.96045 -0.00001 0.00001 -0.00010 -0.00009 -0.96054 D45 -0.95471 0.00001 0.00030 0.00010 0.00040 -0.95431 D46 -3.03873 0.00001 0.00004 0.00031 0.00035 -3.03839 D47 1.14392 0.00000 0.00008 0.00013 0.00021 1.14413 D48 -3.08351 0.00001 -0.00031 0.00045 0.00015 -3.08336 D49 0.06543 0.00001 0.00000 0.00002 0.00002 0.06545 D50 1.13994 0.00002 -0.00013 0.00028 0.00016 1.14009 D51 -1.99432 0.00001 0.00018 -0.00015 0.00003 -1.99428 D52 -0.97230 -0.00001 -0.00033 0.00017 -0.00016 -0.97247 D53 2.17663 -0.00001 -0.00002 -0.00027 -0.00029 2.17634 D54 1.12375 0.00000 0.00004 0.00022 0.00026 1.12401 D55 -0.97711 0.00000 0.00011 0.00016 0.00027 -0.97684 D56 -3.06889 0.00001 0.00006 0.00021 0.00028 -3.06861 D57 -1.06587 -0.00000 0.00008 0.00009 0.00017 -1.06570 D58 3.11646 -0.00001 0.00015 0.00003 0.00018 3.11664 D59 1.02468 -0.00000 0.00010 0.00009 0.00019 1.02486 D60 -3.11823 0.00000 0.00016 0.00014 0.00030 -3.11793 D61 1.06410 -0.00000 0.00023 0.00009 0.00031 1.06441 D62 -1.02768 0.00000 0.00018 0.00014 0.00032 -1.02736 D63 1.93236 -0.00000 -0.00065 0.00002 -0.00063 1.93173 D64 -1.23281 -0.00000 -0.00032 -0.00042 -0.00074 -1.23355 D65 -2.17752 0.00000 -0.00081 0.00024 -0.00057 -2.17809 D66 0.94049 -0.00000 -0.00048 -0.00020 -0.00067 0.93982 D67 -0.10636 0.00000 -0.00096 0.00031 -0.00065 -0.10701 D68 3.01166 -0.00000 -0.00063 -0.00012 -0.00075 3.01091 D69 0.00190 0.00000 -0.00015 -0.00000 -0.00015 0.00175 D70 -3.13946 -0.00000 0.00000 -0.00014 -0.00014 -3.13960 D71 3.13644 0.00001 -0.00044 0.00041 -0.00003 3.13641 D72 -0.00492 0.00000 -0.00029 0.00027 -0.00002 -0.00494 D73 3.13856 0.00000 -0.00003 0.00014 0.00011 3.13867 D74 0.00591 0.00000 0.00007 0.00008 0.00015 0.00605 D75 0.00383 -0.00000 0.00026 -0.00027 -0.00001 0.00382 D76 -3.12883 -0.00000 0.00036 -0.00033 0.00003 -3.12880 D77 -3.13909 -0.00001 0.00026 -0.00023 0.00003 -3.13906 D78 0.00274 -0.00000 0.00017 -0.00016 0.00000 0.00274 D79 0.00228 -0.00000 0.00011 -0.00009 0.00002 0.00230 D80 -3.13908 0.00000 0.00002 -0.00002 -0.00000 -3.13909 D81 -0.00024 0.00000 -0.00006 0.00010 0.00004 -0.00021 D82 -3.14128 0.00000 -0.00007 0.00008 0.00001 -3.14126 D83 3.13219 -0.00000 -0.00016 0.00015 -0.00000 3.13219 D84 -0.00885 0.00000 -0.00016 0.00014 -0.00002 -0.00887 D85 0.00234 0.00000 -0.00012 0.00021 0.00009 0.00242 D86 -3.13329 -0.00000 -0.00012 -0.00010 -0.00022 -3.13350 D87 3.13766 0.00000 0.00011 0.00007 0.00018 3.13784 D88 0.00203 -0.00000 0.00011 -0.00023 -0.00012 0.00191 D89 -3.02854 -0.00001 -0.00125 -0.00045 -0.00169 -3.03023 D90 0.11390 -0.00001 -0.00127 -0.00035 -0.00162 0.11228 D91 0.11956 -0.00001 -0.00148 -0.00031 -0.00179 0.11778 D92 -3.02118 -0.00001 -0.00151 -0.00021 -0.00172 -3.02290 D93 3.14144 -0.00000 0.00004 -0.00001 0.00002 3.14147 D94 0.00167 -0.00000 0.00011 -0.00010 0.00001 0.00168 D95 -0.00038 -0.00000 0.00013 -0.00008 0.00005 -0.00033 D96 -3.14015 -0.00000 0.00020 -0.00017 0.00003 -3.14012 D97 3.14079 0.00000 -0.00006 0.00001 -0.00005 3.14073 D98 -0.00265 0.00000 -0.00014 0.00010 -0.00004 -0.00268 D99 -0.00135 0.00000 -0.00005 0.00002 -0.00003 -0.00138 D100 3.13840 0.00000 -0.00013 0.00012 -0.00001 3.13839 D101 -3.13523 -0.00000 -0.00010 0.00002 -0.00008 -3.13531 D102 0.01559 -0.00000 -0.00015 -0.00006 -0.00020 0.01539 D103 0.00552 -0.00000 -0.00007 -0.00007 -0.00015 0.00537 D104 -3.12684 -0.00000 -0.00013 -0.00015 -0.00027 -3.12712 D105 3.13617 0.00000 0.00007 -0.00001 0.00006 3.13623 D106 -0.00350 0.00000 0.00009 -0.00001 0.00008 -0.00342 D107 -0.00460 0.00000 0.00005 0.00008 0.00013 -0.00447 D108 3.13892 0.00000 0.00007 0.00008 0.00014 3.13906 D109 -0.00267 0.00000 0.00004 0.00002 0.00007 -0.00261 D110 -3.13995 -0.00000 0.00001 -0.00002 -0.00001 -3.13996 D111 3.12982 0.00000 0.00009 0.00010 0.00019 3.13001 D112 -0.00746 0.00000 0.00006 0.00005 0.00011 -0.00734 D113 0.00086 -0.00000 0.00001 -0.00004 -0.00003 0.00083 D114 -3.13956 -0.00000 -0.00003 -0.00000 -0.00003 -3.13958 D115 3.14049 -0.00000 -0.00001 -0.00004 -0.00005 3.14045 D116 0.00007 -0.00000 -0.00004 0.00000 -0.00004 0.00003 D117 -0.00116 0.00000 0.00002 0.00002 0.00003 -0.00113 D118 -3.14089 -0.00000 0.00002 -0.00004 -0.00002 -3.14091 D119 3.13614 0.00000 0.00005 0.00006 0.00011 3.13626 D120 -0.00358 0.00000 0.00005 0.00001 0.00006 -0.00353 D121 0.00206 -0.00000 -0.00004 -0.00001 -0.00005 0.00201 D122 -3.14140 0.00000 -0.00004 0.00005 0.00000 -3.14140 D123 -3.14070 -0.00000 -0.00001 -0.00005 -0.00006 -3.14075 D124 -0.00097 -0.00000 -0.00001 0.00001 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000069 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.009050 0.000006 NO RMS Displacement 0.001705 0.000004 NO Predicted change in Energy=-2.175854D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740140 -1.726374 2.572585 2 9 0 -3.562410 -1.072016 1.754134 3 9 0 -7.004273 -1.083390 -1.410420 4 8 0 -0.860729 0.257736 -1.269457 5 7 0 -2.102781 2.032031 0.709476 6 7 0 1.541919 -1.033380 0.241917 7 7 0 -1.797941 2.729048 -0.404555 8 7 0 -3.483357 3.730318 0.707889 9 7 0 8.619554 0.988159 -1.666526 10 6 0 -1.547503 -0.221430 -0.144753 11 6 0 -0.889140 -1.576980 0.259686 12 6 0 -1.406823 0.798982 1.007589 13 6 0 -3.027127 -0.456056 -0.471512 14 6 0 -0.801414 -2.524938 -0.937421 15 6 0 0.471826 -1.400893 0.875245 16 6 0 -3.961527 -0.867308 0.478524 17 6 0 -3.506016 -0.269816 -1.769578 18 6 0 2.640975 -0.979727 1.067448 19 6 0 -5.299104 -1.084608 0.195436 20 6 0 -4.839896 -0.475912 -2.105122 21 6 0 -3.110815 2.639717 1.354531 22 6 0 2.392139 -1.322561 2.373163 23 6 0 -5.716723 -0.880076 -1.111034 24 6 0 3.933479 -0.568560 0.501653 25 6 0 -2.655524 3.735712 -0.360858 26 6 0 5.118193 -0.617296 1.249630 27 6 0 3.989348 -0.112797 -0.822664 28 6 0 6.323409 -0.217740 0.697708 29 6 0 5.190370 0.288372 -1.384866 30 6 0 6.367099 0.239571 -0.626624 31 6 0 7.609564 0.652089 -1.200078 32 1 0 -1.538720 -2.019750 1.021887 33 1 0 -0.345371 1.022638 1.143397 34 1 0 -1.814835 0.406497 1.939236 35 1 0 -0.137604 -2.107550 -1.695783 36 1 0 -1.789295 -2.681076 -1.378470 37 1 0 -0.406943 -3.493996 -0.620881 38 1 0 -1.036433 1.216146 -1.330045 39 1 0 -2.794945 0.038158 -2.527969 40 1 0 -5.988304 -1.401902 0.968712 41 1 0 -5.200802 -0.328519 -3.116659 42 1 0 -3.528618 2.261833 2.277483 43 1 0 3.074514 -1.354075 3.210395 44 1 0 -2.674361 4.497908 -1.127581 45 1 0 5.105489 -0.978716 2.272868 46 1 0 3.071936 -0.078319 -1.399847 47 1 0 7.235852 -0.260037 1.282926 48 1 0 5.225122 0.641698 -2.410039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428316 0.000000 3 F 8.732336 4.675570 0.000000 4 O 4.610939 4.267250 6.289803 0.000000 5 N 5.067443 3.585657 6.182591 2.933768 0.000000 6 N 2.560294 5.323764 8.704603 3.118324 4.785310 7 N 5.929249 4.713955 6.530876 2.780972 1.349009 8 N 7.147762 4.915617 6.328970 4.779843 2.188646 9 N 9.350076 12.819730 15.762642 9.516667 11.031932 10 C 3.857731 2.896398 5.667560 1.402219 2.473081 11 C 2.833086 3.103987 6.358281 2.388571 3.834084 12 C 3.665526 2.950342 6.381343 2.403353 1.446941 13 C 5.007248 2.370535 4.134343 2.416505 2.905121 14 C 3.915895 4.120504 6.385707 2.803042 5.017150 15 C 1.748969 4.141940 7.824138 3.021010 4.294304 16 C 5.218118 1.352177 3.587911 3.733110 3.451731 17 C 6.245461 3.614312 3.609530 2.743351 3.662414 18 C 2.536946 6.241959 9.958986 4.387980 5.630458 19 C 6.521899 2.333625 2.342302 4.862815 4.493791 20 C 7.387922 4.108670 2.352907 4.131627 4.658706 21 C 5.947794 3.760397 6.055204 4.197861 1.342204 22 C 1.712289 5.991879 10.132387 5.132949 5.850251 23 C 7.481734 3.589860 1.337443 4.990029 4.985499 24 C 3.978279 7.616464 11.115552 5.177260 6.575918 25 C 7.068946 5.330092 6.575481 4.017855 2.086545 26 C 4.706125 8.707133 12.419634 6.546678 7.710588 27 C 4.968773 8.036731 11.052023 4.884687 6.637905 28 C 6.079805 9.978740 13.521119 7.463756 8.721369 29 C 6.286905 9.397614 12.271582 6.052277 7.785671 30 C 6.764802 10.294825 13.459501 7.256381 8.759963 31 C 8.190181 11.683874 14.718029 8.479752 9.994012 32 H 2.771991 2.351533 6.055176 3.301041 4.102767 33 H 3.282982 3.887147 7.436284 2.583125 2.072596 34 H 3.387944 2.296581 6.353757 3.350844 2.058539 35 H 4.374323 4.970267 6.948488 2.509829 5.175261 36 H 4.787519 3.942869 5.454321 3.083948 5.164414 37 H 3.826031 4.632888 7.068180 3.834327 5.931500 38 H 5.200495 4.596564 6.396049 0.976265 2.441805 39 H 6.451825 4.489754 4.497247 2.318029 3.864670 40 H 6.924569 2.571123 2.606513 5.835737 5.191954 41 H 8.343637 5.192469 2.594916 4.753113 5.459784 42 H 5.849373 3.374846 6.072176 4.869786 2.131774 43 H 2.448409 6.800663 11.090859 6.176823 6.672682 44 H 8.005731 6.333795 7.069584 4.613940 3.127624 45 H 4.439042 8.683909 12.657959 7.047882 7.966678 46 H 4.892196 7.412798 10.126217 3.949150 5.973317 47 H 6.782893 10.838995 14.515963 8.505138 9.632886 48 H 7.109808 9.874101 12.390854 6.203703 8.084712 6 7 8 9 10 6 N 0.000000 7 N 5.072322 0.000000 8 N 6.939981 2.254040 0.000000 9 N 7.604058 10.637080 12.634782 0.000000 10 C 3.217654 2.972463 4.482281 10.351229 0.000000 11 C 2.491157 4.450732 5.924378 10.035212 1.560298 12 C 3.555120 2.423278 3.604794 10.378580 1.545614 13 C 4.660307 3.414713 4.373197 11.796567 1.533332 14 C 3.017746 5.374140 7.002006 10.081075 2.547768 15 C 1.296638 4.883251 6.480803 8.863049 2.551317 16 C 5.511032 4.288905 4.628112 12.896806 2.575490 17 C 5.487329 3.711332 4.705254 12.191085 2.545225 18 C 1.375611 5.968734 7.734420 6.862258 4.425810 19 C 6.841372 5.211727 5.171368 14.194798 3.864624 20 C 6.822530 4.734679 5.238854 13.545946 3.840268 21 C 6.031375 2.196816 1.321493 12.225219 3.588588 22 C 2.312728 6.456626 7.926296 7.774266 4.803453 23 C 7.385246 5.374173 5.436187 14.468161 4.330117 24 C 2.450118 6.674174 8.575099 5.392928 5.529873 25 C 6.381700 1.323152 1.351871 11.678236 4.115020 26 C 3.738764 7.859215 9.653077 4.831250 6.821475 27 C 2.823246 6.460930 8.541279 4.833530 5.579255 28 C 4.871926 8.709470 10.571656 3.509426 7.915870 29 C 4.207689 7.466887 9.563480 3.511173 6.869986 30 C 5.065287 8.539010 10.535545 2.591396 7.942647 31 C 6.460377 9.666839 11.669135 1.162152 9.258975 32 H 3.327403 4.965180 6.078115 10.930032 2.143614 33 H 2.932872 2.723592 4.167512 9.395037 2.156886 34 H 4.027646 3.299679 3.917648 11.055149 2.192890 35 H 2.780165 5.274151 7.145096 9.288277 2.819744 36 H 4.054324 5.497092 6.951885 11.040399 2.762314 37 H 3.255320 6.380277 7.963708 10.132163 3.498179 38 H 3.765544 1.930103 4.057298 9.664537 1.932028 39 H 5.256315 3.569845 4.957493 11.486312 2.702446 40 H 7.574186 6.042330 5.716858 15.034839 4.728006 41 H 7.565787 5.318240 5.835318 13.958465 4.710657 42 H 6.380619 3.225966 2.149912 12.835713 3.994826 43 H 3.356123 7.313041 8.667136 7.747121 5.822623 44 H 7.088560 2.102319 2.147701 11.838974 4.950546 45 H 4.102047 8.280909 9.919296 5.633478 7.119036 46 H 2.438951 5.708556 7.868934 5.655489 4.789045 47 H 5.839746 9.663935 11.452294 3.488823 8.898712 48 H 4.837845 7.596210 9.751853 3.492137 7.193396 11 12 13 14 15 11 C 0.000000 12 C 2.544121 0.000000 13 C 2.522322 2.527497 0.000000 14 C 1.529505 3.898465 3.074271 0.000000 15 C 1.504044 2.895909 3.866412 2.484024 0.000000 16 C 3.160868 3.095633 1.394561 3.839134 4.482936 17 C 3.560145 3.641647 1.396064 3.618416 4.908936 18 C 3.670273 4.421771 5.896610 4.272847 2.218002 19 C 4.437831 4.399699 2.449852 4.856659 5.819434 20 C 4.734252 4.806278 2.440329 4.676684 6.160565 21 C 4.890303 2.532245 3.595170 6.104101 5.421399 22 C 3.911304 4.560465 6.181540 4.754414 2.436697 23 C 5.066567 5.087537 2.796910 5.186133 6.520329 24 C 4.932860 5.535790 7.029206 5.321424 3.579859 25 C 5.632929 3.472216 4.209662 6.554837 6.139461 26 C 6.163525 6.681337 8.326738 6.592726 4.726830 27 C 5.207203 5.770601 7.033637 5.364979 4.112792 28 C 7.352568 7.802963 9.426367 7.665501 5.972637 29 C 6.568450 7.036158 8.301545 6.634486 5.497853 30 C 7.532491 7.963508 9.421223 7.689388 6.300872 31 C 8.906606 9.283890 10.719048 8.994834 7.711615 32 H 1.094965 2.821852 2.625021 2.153537 2.108739 33 H 2.799043 1.093228 3.462121 4.138004 2.571618 34 H 2.758982 1.090176 2.832906 4.230306 3.102830 35 H 2.161058 4.167381 3.546211 1.090857 2.735134 36 H 2.170913 4.236787 2.702871 1.093075 3.439589 37 H 2.163992 4.699077 4.014568 1.093104 2.718769 38 H 3.217218 2.403278 2.737919 3.768965 3.739925 39 H 3.743232 3.873746 2.127715 3.615726 4.931990 40 H 5.151198 5.082850 3.425995 5.639006 6.460806 41 H 5.616831 5.716201 3.426066 5.378471 7.018831 42 H 5.076892 2.873078 3.898126 6.378591 5.602266 43 H 4.946405 5.437866 7.182819 5.796388 3.497013 44 H 6.481959 4.455071 5.009653 7.270795 6.978944 45 H 6.351882 6.868141 8.599084 6.898425 4.858232 46 H 4.548643 5.159912 6.180862 4.604630 3.699435 47 H 8.294387 8.711669 10.413703 8.640449 6.871667 48 H 7.030943 7.462414 8.547664 6.965294 6.128548 16 17 18 19 20 16 C 0.000000 17 C 2.370327 0.000000 18 C 6.629669 6.807216 0.000000 19 C 1.384366 2.782145 7.988508 0.000000 20 C 2.756800 1.390792 8.141404 2.423623 0.000000 21 C 3.713533 4.287379 6.801903 4.472438 4.966494 22 C 6.645749 7.284147 1.372715 7.997145 8.548343 23 C 2.368031 2.386069 8.637525 1.386760 1.385779 24 C 7.900690 7.784203 1.469607 9.252062 9.152921 25 C 4.857778 4.330367 7.233832 5.525709 5.054870 26 C 9.115834 9.144033 2.510210 10.480925 10.508943 27 C 8.091897 7.556572 2.478346 9.394482 8.929283 28 C 10.307759 10.134486 3.778578 11.665614 11.512684 29 C 9.410900 8.722769 3.757836 10.696331 10.085095 30 C 10.446390 9.952096 4.270898 11.769857 11.326721 31 C 11.790522 11.168274 5.700120 13.099514 12.533178 32 H 2.737400 3.837291 4.307386 3.962070 4.802019 33 H 4.134070 4.488378 3.596317 5.466131 5.744500 34 H 2.892153 4.131923 4.747197 4.171853 5.127033 35 H 4.570361 3.837826 4.077737 5.591440 4.994131 36 H 3.384785 2.985678 5.338951 4.164691 3.833658 37 H 4.554476 4.617261 4.296720 5.514052 5.564429 38 H 4.020930 2.915495 4.908478 5.078476 4.234399 39 H 3.349594 1.084263 6.596388 3.866309 2.150556 40 H 2.152650 3.865438 8.640165 1.083341 3.409509 41 H 3.840759 2.165727 8.912031 3.398721 1.084059 42 H 3.635270 4.773726 7.073597 4.320672 5.331221 43 H 7.563460 8.323408 2.218179 8.903935 9.574120 44 H 5.746469 4.882110 7.942004 6.309051 5.512169 45 H 9.243531 9.539493 2.743514 10.610490 10.877973 46 H 7.322594 6.591116 2.661918 8.580900 7.953148 47 H 11.242648 11.167166 4.655886 12.609031 12.543889 48 H 9.747585 8.801921 4.625986 10.978522 10.131466 21 22 23 24 25 21 C 0.000000 22 C 6.857095 0.000000 23 C 5.025804 8.836801 0.000000 24 C 7.787330 2.539054 9.788983 0.000000 25 C 2.085918 7.651137 5.589204 7.917426 0.000000 26 C 8.850747 3.031682 11.092213 1.401925 9.053896 27 C 7.920153 3.771991 9.740621 1.401663 7.692763 28 C 9.879325 4.413917 12.193236 2.423485 9.867704 29 C 9.052226 4.954592 10.972918 2.423441 8.630805 30 C 9.975797 5.219127 12.145247 2.801535 9.679946 31 C 11.198358 6.624864 13.414372 4.230777 10.751049 32 H 4.928769 4.214697 4.827413 5.685204 6.023668 33 H 3.210484 3.808705 6.128148 4.610021 3.867863 34 H 2.647398 4.569088 5.117045 6.005039 4.132900 35 H 6.378162 4.855114 5.742403 4.875544 6.501204 36 H 6.125892 5.779680 4.328950 6.383395 6.554468 37 H 6.988248 4.638349 5.938568 5.353271 7.575777 38 H 3.679207 5.649237 5.132955 5.589303 3.147855 39 H 4.684196 7.264880 3.374558 7.403945 4.288090 40 H 4.976292 8.497682 2.161343 9.967667 6.266599 41 H 5.759341 9.422261 2.143109 9.827761 5.530900 42 H 1.081293 6.921877 5.112870 8.176037 3.145704 43 H 7.592951 1.080549 9.807409 2.948243 8.455360 44 H 3.131173 8.473634 6.178911 8.484518 1.081278 45 H 9.024636 2.736889 11.339347 2.163109 9.454928 46 H 7.293883 4.030616 8.829878 2.144364 6.959175 47 H 10.745568 5.077316 13.186534 3.407528 10.793857 48 H 9.362260 5.896026 11.123271 3.407495 8.710720 26 27 28 29 30 26 C 0.000000 27 C 2.413134 0.000000 28 C 1.384489 2.787541 0.000000 29 C 2.786757 1.385446 2.424260 0.000000 30 C 2.411290 2.411700 1.401748 1.400715 0.000000 31 C 3.717437 3.719335 2.452017 2.453352 1.429244 32 H 6.806852 6.131751 8.072509 7.510029 8.385946 33 H 5.705366 4.893301 6.797779 6.129901 6.985945 34 H 7.042059 6.448744 8.256033 7.754773 8.576453 35 H 6.206426 4.666167 7.144570 5.850165 6.997375 36 H 7.673298 6.348047 8.728947 7.585077 8.696104 37 H 6.503948 5.549828 7.600668 6.798521 7.734804 38 H 6.920669 5.223217 7.767566 6.295780 7.500719 39 H 8.793045 6.996962 9.675477 8.070598 9.359419 40 H 11.137720 10.218824 12.371498 11.548122 12.565649 41 H 11.208458 9.474587 12.139567 10.552541 11.846490 42 H 9.171325 8.471693 10.281362 9.660647 10.509452 43 H 2.926443 4.317785 4.261476 5.318920 5.301278 44 H 9.619789 8.109043 10.321282 8.924146 10.006617 45 H 1.085266 3.402633 2.131559 3.871916 3.388649 46 H 3.390782 1.084424 3.871854 2.149989 3.399564 47 H 2.147841 3.872335 1.084814 3.406150 2.156553 48 H 3.871651 2.148524 3.406312 1.084909 2.155548 31 32 33 34 35 31 C 0.000000 32 H 9.786059 0.000000 33 H 8.301215 3.270316 0.000000 34 H 9.936544 2.608533 1.781099 0.000000 35 H 8.238929 3.058850 4.231098 4.727251 0.000000 36 H 9.973985 2.502370 4.707678 4.532211 1.776993 37 H 9.043775 2.480525 4.849375 4.873418 1.774877 38 H 8.665351 4.031736 2.575447 3.456824 3.462458 39 H 10.506855 4.291219 4.522007 4.588269 3.515402 40 H 13.922088 4.492590 6.144233 4.650814 6.467469 41 H 12.990009 5.779158 6.599160 6.129200 5.551559 42 H 11.778956 4.885506 3.599280 2.548280 6.810090 43 H 6.636539 5.149234 4.649393 5.349878 5.912361 44 H 10.979740 6.956274 4.760151 5.184958 7.098596 45 H 4.581623 6.840630 5.915488 7.065481 6.671918 46 H 4.600378 5.558066 4.399793 5.938438 3.808741 47 H 2.671506 8.953091 7.690232 9.098898 8.164182 48 H 2.673888 8.038095 6.618339 8.278436 6.068555 36 37 38 39 40 36 H 0.000000 37 H 1.773606 0.000000 38 H 3.969570 4.804644 0.000000 39 H 3.118799 4.670722 2.432087 0.000000 40 H 4.977673 6.168894 6.054708 4.949555 0.000000 41 H 4.493796 6.263404 4.787478 2.503828 4.296808 42 H 6.389334 7.160651 4.507627 5.345594 4.602814 43 H 6.817276 5.601649 6.642402 8.325724 9.336064 44 H 7.237686 8.322767 3.673385 4.676002 7.084096 45 H 7.985509 6.714709 7.451282 9.300480 11.178200 46 H 5.514197 4.937229 4.308039 5.975493 9.457795 47 H 9.715850 8.514416 8.799854 10.734464 13.277082 48 H 7.829879 7.212849 6.379925 8.043608 11.888363 41 42 43 44 45 41 H 0.000000 42 H 6.213122 0.000000 43 H 10.467293 7.585938 0.000000 44 H 5.799459 4.162240 9.279725 0.000000 45 H 11.648579 9.222200 2.268196 10.103590 0.000000 46 H 8.452705 7.909891 4.783503 7.350911 4.293588 47 H 13.192096 11.100576 4.714742 11.254372 2.456610 48 H 10.494785 10.061096 6.340151 8.883517 4.956781 46 47 48 46 H 0.000000 47 H 4.956662 0.000000 48 H 2.484979 4.300483 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758133 0.0628243 0.0598204 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.2816156663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= -0.000066 -0.000092 -0.000088 Rot= 1.000000 -0.000024 -0.000002 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41828268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3068. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 3493 3068. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2826 2482. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036861 A.U. after 7 cycles NFock= 7 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 0.000018148 -0.000001285 0.000041770 2 9 -0.000003492 0.000005324 0.000004963 3 9 0.000015849 0.000000132 -0.000000661 4 8 0.000006212 -0.000047234 0.000002046 5 7 -0.000010032 -0.000036164 -0.000049351 6 7 -0.000020785 0.000012968 -0.000026081 7 7 0.000002053 0.000006948 0.000029417 8 7 -0.000044354 0.000020123 0.000011462 9 7 0.000056968 -0.000007457 0.000033381 10 6 0.000017297 0.000034982 -0.000043420 11 6 -0.000003675 -0.000034443 0.000028812 12 6 0.000009460 0.000002088 0.000032189 13 6 0.000003196 -0.000024291 0.000041638 14 6 0.000000853 0.000003983 -0.000001696 15 6 -0.000006104 -0.000000326 -0.000036015 16 6 -0.000007579 0.000005061 -0.000021082 17 6 -0.000028771 -0.000000961 -0.000034303 18 6 0.000020274 -0.000011462 0.000020593 19 6 0.000019611 -0.000003915 0.000018779 20 6 0.000032939 0.000013904 -0.000007176 21 6 0.000010822 0.000048344 0.000019321 22 6 -0.000015614 -0.000002693 -0.000016557 23 6 -0.000036340 -0.000002991 0.000002242 24 6 -0.000008603 0.000000036 0.000018542 25 6 0.000011576 -0.000011853 0.000011326 26 6 0.000004193 -0.000012059 0.000037929 27 6 0.000019808 0.000013740 -0.000043953 28 6 0.000020566 -0.000005525 0.000021203 29 6 -0.000020502 0.000010395 -0.000043240 30 6 0.000041554 -0.000014971 0.000052301 31 6 -0.000117524 0.000019279 -0.000073365 32 1 0.000007349 0.000017773 -0.000017508 33 1 -0.000004128 -0.000000557 0.000012412 34 1 0.000000445 0.000001189 -0.000006761 35 1 0.000002503 -0.000003887 -0.000010614 36 1 0.000006317 0.000003197 0.000004295 37 1 -0.000002941 0.000006947 0.000001116 38 1 -0.000002458 0.000011870 -0.000000609 39 1 -0.000005399 -0.000001346 -0.000000204 40 1 -0.000005056 -0.000002123 0.000003543 41 1 -0.000003637 0.000000897 -0.000007233 42 1 0.000009072 -0.000011058 -0.000012833 43 1 0.000001631 -0.000005323 0.000003788 44 1 0.000001606 -0.000006833 0.000004064 45 1 0.000002538 0.000007923 -0.000010375 46 1 0.000013709 0.000004040 0.000001353 47 1 -0.000005244 -0.000003223 0.000006291 48 1 -0.000004315 0.000000837 -0.000001740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117524 RMS 0.000022523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124972 RMS 0.000014597 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= -1.33D-07 DEPred=-2.18D-07 R= 6.12D-01 Trust test= 6.12D-01 RLast= 8.72D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00155 0.00371 0.00467 0.00671 0.00754 Eigenvalues --- 0.00967 0.01158 0.01278 0.01489 0.01642 Eigenvalues --- 0.01698 0.01708 0.01795 0.01879 0.01984 Eigenvalues --- 0.02074 0.02076 0.02138 0.02146 0.02171 Eigenvalues --- 0.02181 0.02182 0.02185 0.02193 0.02213 Eigenvalues --- 0.02218 0.02235 0.02243 0.02269 0.02272 Eigenvalues --- 0.02282 0.02382 0.02459 0.02499 0.02555 Eigenvalues --- 0.02564 0.02794 0.03862 0.04072 0.04880 Eigenvalues --- 0.04929 0.05416 0.05632 0.05711 0.05858 Eigenvalues --- 0.06149 0.06695 0.07889 0.09335 0.12818 Eigenvalues --- 0.14674 0.15967 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16008 0.16040 0.16127 0.16279 0.16961 Eigenvalues --- 0.17644 0.18811 0.19660 0.21978 0.22326 Eigenvalues --- 0.22562 0.22977 0.23323 0.23649 0.24213 Eigenvalues --- 0.24317 0.24583 0.24727 0.24942 0.24991 Eigenvalues --- 0.25000 0.25095 0.25293 0.25548 0.26624 Eigenvalues --- 0.27318 0.27989 0.29063 0.29680 0.30162 Eigenvalues --- 0.31465 0.32150 0.33401 0.33492 0.34420 Eigenvalues --- 0.34445 0.34487 0.34601 0.34778 0.35198 Eigenvalues --- 0.35344 0.35397 0.35408 0.35477 0.35493 Eigenvalues --- 0.35559 0.35650 0.35827 0.35868 0.36007 Eigenvalues --- 0.36213 0.40280 0.41309 0.41724 0.42380 Eigenvalues --- 0.42946 0.43338 0.45242 0.45912 0.46469 Eigenvalues --- 0.46796 0.47109 0.47443 0.47605 0.47813 Eigenvalues --- 0.48009 0.48172 0.48819 0.51339 0.52709 Eigenvalues --- 0.53040 0.54185 0.56206 0.57119 0.60457 Eigenvalues --- 0.63199 0.65454 1.26820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.44422993D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.63809 0.96941 -0.20420 -0.29649 -0.02334 RFO-DIIS coefs: -0.00172 -0.03810 -0.04365 Iteration 1 RMS(Cart)= 0.00083703 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30507 0.00003 -0.00019 0.00016 -0.00003 3.30504 R2 3.23576 -0.00002 0.00001 -0.00002 -0.00000 3.23575 R3 2.55524 0.00000 -0.00006 0.00004 -0.00002 2.55523 R4 2.52740 -0.00002 0.00009 -0.00008 0.00001 2.52741 R5 2.64981 -0.00001 0.00013 -0.00012 0.00001 2.64982 R6 1.84487 0.00001 0.00004 -0.00002 0.00002 1.84489 R7 2.54926 -0.00003 0.00003 -0.00004 -0.00001 2.54925 R8 2.73432 0.00002 0.00015 -0.00012 0.00004 2.73436 R9 2.53640 0.00003 -0.00009 0.00009 -0.00001 2.53639 R10 2.45029 0.00001 0.00003 -0.00001 0.00002 2.45031 R11 2.59953 0.00003 -0.00010 0.00010 0.00000 2.59953 R12 2.50039 0.00001 0.00001 -0.00001 -0.00000 2.50039 R13 2.49726 0.00000 0.00007 -0.00006 0.00001 2.49727 R14 2.55467 0.00001 -0.00008 0.00008 -0.00001 2.55466 R15 2.19615 0.00003 -0.00002 0.00002 0.00000 2.19615 R16 2.94854 0.00001 -0.00018 0.00019 0.00000 2.94854 R17 2.92079 0.00004 -0.00003 0.00005 0.00002 2.92081 R18 2.89758 0.00002 -0.00019 0.00022 0.00003 2.89761 R19 2.89035 -0.00000 -0.00007 0.00008 0.00001 2.89036 R20 2.84223 -0.00000 0.00000 0.00001 0.00001 2.84224 R21 2.06918 -0.00002 0.00008 -0.00010 -0.00002 2.06917 R22 2.06590 -0.00000 0.00001 -0.00000 0.00000 2.06590 R23 2.06013 -0.00001 0.00007 -0.00007 -0.00000 2.06013 R24 2.63534 -0.00000 -0.00004 0.00007 0.00003 2.63537 R25 2.63818 0.00004 -0.00013 0.00013 0.00000 2.63818 R26 2.06142 0.00001 -0.00003 0.00003 0.00000 2.06142 R27 2.06561 -0.00001 0.00004 -0.00005 -0.00001 2.06561 R28 2.06567 -0.00001 0.00003 -0.00003 -0.00001 2.06566 R29 2.61607 -0.00001 0.00003 -0.00004 -0.00001 2.61606 R30 2.62822 -0.00002 0.00007 -0.00006 0.00001 2.62822 R31 2.04896 -0.00000 0.00001 -0.00001 -0.00000 2.04896 R32 2.59406 -0.00000 0.00004 -0.00004 0.00000 2.59406 R33 2.77716 0.00001 -0.00003 0.00004 0.00002 2.77717 R34 2.62060 0.00002 -0.00004 0.00005 0.00001 2.62061 R35 2.04722 0.00001 -0.00003 0.00003 0.00000 2.04722 R36 2.61874 0.00002 -0.00006 0.00005 -0.00001 2.61873 R37 2.04858 0.00001 -0.00004 0.00004 0.00000 2.04858 R38 2.04335 -0.00001 0.00002 -0.00003 -0.00001 2.04334 R39 2.04194 0.00000 -0.00003 0.00003 0.00000 2.04195 R40 2.64925 0.00002 -0.00004 0.00006 0.00001 2.64927 R41 2.64876 0.00005 -0.00016 0.00019 0.00003 2.64879 R42 2.04332 -0.00001 0.00002 -0.00002 -0.00000 2.04332 R43 2.61630 0.00000 0.00003 -0.00004 -0.00001 2.61629 R44 2.05086 -0.00001 0.00002 -0.00002 -0.00000 2.05085 R45 2.61811 -0.00002 0.00008 -0.00009 -0.00001 2.61810 R46 2.04926 -0.00001 0.00004 -0.00005 -0.00001 2.04925 R47 2.64892 0.00003 -0.00009 0.00011 0.00002 2.64894 R48 2.05000 -0.00000 -0.00001 0.00001 0.00000 2.05000 R49 2.64697 0.00002 -0.00007 0.00007 0.00000 2.64697 R50 2.05018 0.00000 -0.00002 0.00003 0.00001 2.05019 R51 2.70088 -0.00003 0.00009 -0.00011 -0.00002 2.70086 A1 1.56189 -0.00000 0.00001 -0.00000 0.00001 1.56190 A2 1.87245 0.00000 0.00006 -0.00017 -0.00011 1.87234 A3 2.09643 0.00003 0.00017 -0.00009 0.00008 2.09651 A4 1.90992 -0.00001 -0.00013 0.00014 0.00000 1.90993 A5 2.27581 -0.00001 -0.00003 -0.00003 -0.00006 2.27575 A6 1.95768 -0.00001 -0.00002 0.00001 -0.00000 1.95767 A7 1.79196 0.00000 0.00015 -0.00016 -0.00001 1.79195 A8 1.79006 -0.00004 0.00004 -0.00006 -0.00002 1.79004 A9 1.87352 -0.00002 -0.00003 -0.00004 -0.00007 1.87345 A10 1.90479 0.00003 0.00016 -0.00015 0.00000 1.90480 A11 1.93262 -0.00000 0.00010 -0.00006 0.00004 1.93266 A12 1.91974 -0.00002 0.00008 -0.00008 0.00001 1.91975 A13 1.90654 0.00001 -0.00012 0.00014 0.00001 1.90655 A14 1.92595 -0.00001 -0.00018 0.00018 0.00000 1.92595 A15 1.93883 0.00000 -0.00011 0.00012 0.00000 1.93883 A16 1.96728 -0.00000 0.00005 -0.00003 0.00001 1.96730 A17 1.85607 -0.00001 0.00015 -0.00015 -0.00000 1.85607 A18 1.91876 -0.00000 0.00003 -0.00003 0.00000 1.91877 A19 1.90522 0.00000 -0.00010 0.00010 -0.00000 1.90521 A20 1.87471 0.00000 -0.00001 -0.00000 -0.00001 1.87470 A21 1.94467 0.00005 0.00017 -0.00012 0.00005 1.94471 A22 1.89469 -0.00001 0.00013 -0.00008 0.00004 1.89473 A23 1.87848 -0.00002 -0.00015 0.00007 -0.00008 1.87840 A24 1.89237 -0.00000 -0.00004 0.00008 0.00004 1.89240 A25 1.94485 -0.00002 -0.00010 0.00006 -0.00004 1.94481 A26 1.90803 0.00000 -0.00000 -0.00000 -0.00000 1.90802 A27 2.14899 0.00000 -0.00023 0.00021 -0.00002 2.14897 A28 2.10452 0.00001 0.00014 -0.00012 0.00002 2.10454 A29 2.02965 -0.00001 0.00009 -0.00009 0.00000 2.02965 A30 1.91971 0.00002 -0.00007 0.00010 0.00003 1.91974 A31 1.93104 -0.00001 -0.00001 -0.00001 -0.00001 1.93102 A32 1.92144 -0.00001 0.00004 -0.00005 -0.00001 1.92142 A33 1.90086 -0.00000 -0.00001 0.00000 -0.00000 1.90086 A34 1.89750 -0.00000 0.00001 -0.00001 0.00001 1.89750 A35 1.89268 0.00000 0.00003 -0.00003 -0.00000 1.89268 A36 1.98249 0.00000 0.00004 -0.00004 -0.00000 1.98248 A37 2.11089 -0.00000 -0.00002 0.00003 0.00002 2.11091 A38 2.18959 0.00000 -0.00002 0.00001 -0.00001 2.18958 A39 2.08236 -0.00000 -0.00011 0.00013 0.00001 2.08237 A40 2.04242 -0.00001 0.00016 -0.00017 -0.00000 2.04242 A41 2.15840 0.00001 -0.00005 0.00004 -0.00001 2.15839 A42 2.13359 0.00000 -0.00004 0.00005 0.00001 2.13359 A43 2.05249 0.00000 0.00008 -0.00005 0.00003 2.05252 A44 2.09707 -0.00001 -0.00004 0.00000 -0.00003 2.09703 A45 2.00012 0.00000 0.00001 -0.00000 0.00000 2.00012 A46 2.07435 0.00002 -0.00010 0.00013 0.00002 2.07438 A47 2.20869 -0.00002 0.00010 -0.00012 -0.00003 2.20867 A48 2.04932 -0.00000 -0.00002 0.00002 0.00000 2.04932 A49 2.11144 0.00000 -0.00001 0.00001 0.00001 2.11145 A50 2.12242 -0.00000 0.00003 -0.00003 -0.00001 2.12242 A51 2.06802 -0.00000 -0.00001 0.00000 -0.00001 2.06801 A52 2.12265 0.00000 -0.00004 0.00003 -0.00000 2.12265 A53 2.09251 -0.00000 0.00005 -0.00004 0.00002 2.09252 A54 1.92858 0.00002 0.00006 -0.00005 0.00001 1.92859 A55 2.14383 -0.00003 0.00008 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-0.00268 0.00000 -0.00008 0.00008 -0.00000 -0.00269 D99 -0.00138 0.00000 -0.00006 0.00006 -0.00000 -0.00139 D100 3.13839 -0.00000 -0.00004 0.00003 -0.00002 3.13837 D101 -3.13531 -0.00000 -0.00004 -0.00002 -0.00005 -3.13536 D102 0.01539 -0.00000 -0.00003 -0.00008 -0.00012 0.01527 D103 0.00537 -0.00000 -0.00002 -0.00003 -0.00005 0.00532 D104 -3.12712 -0.00000 -0.00002 -0.00010 -0.00012 -3.12723 D105 3.13623 0.00000 0.00002 0.00003 0.00005 3.13628 D106 -0.00342 0.00000 0.00003 0.00002 0.00005 -0.00337 D107 -0.00447 0.00000 0.00000 0.00004 0.00005 -0.00443 D108 3.13906 0.00000 0.00002 0.00004 0.00005 3.13911 D109 -0.00261 0.00000 0.00002 0.00001 0.00003 -0.00258 D110 -3.13996 -0.00000 0.00001 -0.00002 -0.00001 -3.13997 D111 3.13001 0.00000 0.00002 0.00007 0.00009 3.13010 D112 -0.00734 0.00000 0.00001 0.00004 0.00005 -0.00729 D113 0.00083 -0.00000 0.00001 -0.00003 -0.00001 0.00082 D114 -3.13958 -0.00000 -0.00001 -0.00000 -0.00001 -3.13960 D115 3.14045 -0.00000 0.00000 -0.00002 -0.00002 3.14043 D116 0.00003 -0.00000 -0.00002 0.00000 -0.00002 0.00001 D117 -0.00113 -0.00000 0.00000 0.00001 0.00001 -0.00112 D118 -3.14091 -0.00000 0.00001 -0.00002 -0.00001 -3.14092 D119 3.13626 0.00000 0.00001 0.00004 0.00004 3.13630 D120 -0.00353 0.00000 0.00001 0.00001 0.00002 -0.00350 D121 0.00201 0.00000 -0.00002 0.00000 -0.00001 0.00199 D122 -3.14140 0.00000 -0.00002 0.00003 0.00001 -3.14139 D123 -3.14075 -0.00000 0.00000 -0.00002 -0.00002 -3.14077 D124 -0.00098 0.00000 -0.00000 0.00001 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000125 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.004190 0.000006 NO RMS Displacement 0.000837 0.000004 NO Predicted change in Energy=-2.056651D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740258 -1.725804 2.572553 2 9 0 -3.562783 -1.071654 1.753956 3 9 0 -7.004077 -1.083605 -1.411194 4 8 0 -0.860601 0.258127 -1.269197 5 7 0 -2.103428 2.031981 0.709955 6 7 0 1.542030 -1.033244 0.241762 7 7 0 -1.799295 2.728996 -0.404262 8 7 0 -3.483738 3.730493 0.709470 9 7 0 8.620837 0.986634 -1.665432 10 6 0 -1.547547 -0.221250 -0.144679 11 6 0 -0.889050 -1.576771 0.259643 12 6 0 -1.407171 0.799022 1.007839 13 6 0 -3.027107 -0.456018 -0.471700 14 6 0 -0.801297 -2.524650 -0.937531 15 6 0 0.471930 -1.400625 0.875173 16 6 0 -3.961667 -0.867157 0.478249 17 6 0 -3.505779 -0.269989 -1.769876 18 6 0 2.641104 -0.979505 1.067267 19 6 0 -5.299182 -1.084532 0.194957 20 6 0 -4.839600 -0.476168 -2.105625 21 6 0 -3.110805 2.639862 1.355846 22 6 0 2.392274 -1.322109 2.373046 23 6 0 -5.716578 -0.880201 -1.111624 24 6 0 3.933648 -0.568535 0.501403 25 6 0 -2.656715 3.735768 -0.359901 26 6 0 5.118199 -0.616392 1.249711 27 6 0 3.989739 -0.113872 -0.823299 28 6 0 6.323464 -0.217109 0.697717 29 6 0 5.190811 0.287023 -1.385577 30 6 0 6.367369 0.239065 -0.627013 31 6 0 7.609869 0.651317 -1.200560 32 1 0 -1.538553 -2.019643 1.021835 33 1 0 -0.345780 1.022876 1.143821 34 1 0 -1.815214 0.406287 1.939364 35 1 0 -0.137487 -2.107230 -1.695875 36 1 0 -1.789175 -2.680762 -1.378591 37 1 0 -0.406837 -3.493723 -0.621035 38 1 0 -1.036971 1.216412 -1.329983 39 1 0 -2.794607 0.037872 -2.528216 40 1 0 -5.988518 -1.401734 0.968154 41 1 0 -5.200325 -0.328945 -3.117253 42 1 0 -3.527945 2.262061 2.279128 43 1 0 3.074665 -1.353596 3.210268 44 1 0 -2.676044 4.497943 -1.126630 45 1 0 5.105326 -0.976847 2.273285 46 1 0 3.072464 -0.080019 -1.400727 47 1 0 7.235770 -0.258716 1.283202 48 1 0 5.225719 0.639480 -2.411047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428789 0.000000 3 F 8.732548 4.675556 0.000000 4 O 4.610615 4.267266 6.289889 0.000000 5 N 5.067224 3.584997 6.182435 2.933977 0.000000 6 N 2.560286 5.324220 8.704639 3.118216 4.785831 7 N 5.929250 4.713039 6.529900 2.781089 1.349003 8 N 7.147334 4.915060 6.329735 4.780512 2.188652 9 N 9.349939 12.820661 15.763517 9.517635 11.033815 10 C 3.857601 2.896407 5.667577 1.402226 2.473146 11 C 2.833092 3.104346 6.358338 2.388516 3.834134 12 C 3.665314 2.950048 6.381330 2.403372 1.446961 13 C 5.007282 2.370549 4.134345 2.416558 2.905104 14 C 3.916024 4.120813 6.385565 2.803100 5.017234 15 C 1.748954 4.142389 7.824235 3.020831 4.294478 16 C 5.218379 1.352167 3.587911 3.733155 3.451338 17 C 6.245392 3.614320 3.609530 2.743457 3.662679 18 C 2.536939 6.242454 9.959072 4.387793 5.630924 19 C 6.522195 2.333608 2.342304 4.862868 4.493408 20 C 7.387947 4.108677 2.352907 4.131735 4.658856 21 C 5.947277 3.760070 6.056260 4.198444 1.342201 22 C 1.712287 5.992386 10.132559 5.132667 5.850395 23 C 7.481907 3.589851 1.337449 4.990104 4.985359 24 C 3.978275 7.616987 11.115627 5.177182 6.576661 25 C 7.068768 5.329227 6.575039 4.018313 2.086531 26 C 4.706067 8.707524 12.419673 6.546428 7.710844 27 C 4.968830 8.037424 11.052149 4.884978 6.639446 28 C 6.079750 9.979167 13.521157 7.463604 8.721873 29 C 6.286946 9.398302 12.271698 6.052600 7.787301 30 C 6.764785 10.295383 13.459568 7.256467 8.761075 31 C 8.190155 11.684431 14.718075 8.479868 9.995221 32 H 2.772011 2.352060 6.055390 3.301013 4.102683 33 H 3.282681 3.886956 7.436281 2.583125 2.072645 34 H 3.387798 2.296232 6.353764 3.350836 2.058493 35 H 4.374403 4.970553 6.948303 2.509952 5.175520 36 H 4.787642 3.943065 5.454097 3.084037 5.164371 37 H 3.826274 4.633248 7.067998 3.834370 5.931556 38 H 5.200477 4.596265 6.395548 0.976275 2.442096 39 H 6.451641 4.489782 4.497231 2.318194 3.865224 40 H 6.924994 2.571114 2.606504 5.835787 5.191433 41 H 8.343599 5.192479 2.594931 4.753228 5.460061 42 H 5.848651 3.375007 6.074162 4.870430 2.131780 43 H 2.448403 6.801180 11.091071 6.176534 6.672806 44 H 8.005629 6.332811 7.068700 4.614347 3.127604 45 H 4.438955 8.684170 12.657979 7.047455 7.966379 46 H 4.892314 7.413626 10.126400 3.949765 5.975398 47 H 6.782805 10.839336 14.515972 8.504886 9.633095 48 H 7.109866 9.874867 12.390990 6.204236 8.086786 6 7 8 9 10 6 N 0.000000 7 N 5.073091 0.000000 8 N 6.940481 2.254050 0.000000 9 N 7.604394 10.639808 12.636837 0.000000 10 C 3.217788 2.972325 4.482708 10.352184 0.000000 11 C 2.491162 4.450724 5.924677 10.035681 1.560299 12 C 3.555539 2.423343 3.604813 10.379909 1.545626 13 C 4.660389 3.414145 4.373848 11.797492 1.533347 14 C 3.017649 5.374121 7.002493 10.081447 2.547775 15 C 1.296647 4.883563 6.480982 8.863316 2.551335 16 C 5.511279 4.288006 4.628203 12.897725 2.575502 17 C 5.487224 3.710916 4.706537 12.191999 2.545253 18 C 1.375612 5.969550 7.734712 6.862256 4.425896 19 C 6.841565 5.210688 5.171559 14.195693 3.864631 20 C 6.822446 4.734043 5.240145 13.546842 3.840300 21 C 6.031730 2.196812 1.321498 12.226721 3.589054 22 C 2.312731 6.457100 7.926145 7.773969 4.803438 23 C 7.385287 5.373245 5.436952 14.469044 4.330129 24 C 2.450144 6.675372 8.575695 5.392908 5.530057 25 C 6.382393 1.323151 1.351869 11.680981 4.115163 26 C 3.738811 7.859960 9.653009 4.830758 6.821483 27 C 2.823275 6.463003 8.542914 4.833980 5.579749 28 C 4.871969 8.710517 10.571892 3.508759 7.915963 29 C 4.207724 7.469123 9.565276 3.511816 6.870491 30 C 5.065318 8.540713 10.536630 2.591387 7.942949 31 C 6.460395 9.668671 11.670374 1.162153 9.259294 32 H 3.327385 4.965009 6.078271 10.930339 2.143608 33 H 2.933457 2.723988 4.167328 9.396459 2.156925 34 H 4.028050 3.299670 3.917519 11.056333 2.192871 35 H 2.780046 5.274368 7.145774 9.288765 2.819823 36 H 4.054231 5.496809 6.952390 11.040853 2.762268 37 H 3.255220 6.380295 7.964097 10.132288 3.498173 38 H 3.765977 1.930287 4.057911 9.666363 1.931970 39 H 5.256091 3.569871 4.959129 11.487250 2.702509 40 H 7.574469 6.041195 5.716694 15.035734 4.728018 41 H 7.565605 5.317737 5.836910 13.959336 4.710688 42 H 6.380795 3.225964 2.149900 12.836634 3.995453 43 H 3.356132 7.313540 8.666867 7.746557 5.822604 44 H 7.089336 2.102303 2.147700 11.842260 4.950608 45 H 4.102115 8.281083 9.918497 5.632723 7.118863 46 H 2.438982 5.711177 7.871258 5.656170 4.789792 47 H 5.839791 9.664697 11.452109 3.487657 8.898702 48 H 4.837868 7.598953 9.754313 3.493320 7.194054 11 12 13 14 15 11 C 0.000000 12 C 2.544138 0.000000 13 C 2.522347 2.527519 0.000000 14 C 1.529510 3.898506 3.074161 0.000000 15 C 1.504051 2.896043 3.866472 2.484036 0.000000 16 C 3.161063 3.095492 1.394576 3.839226 4.483182 17 C 3.560042 3.641791 1.396064 3.618082 4.908848 18 C 3.670281 4.422128 5.896699 4.272799 2.218007 19 C 4.437990 4.399580 2.449855 4.856690 5.819651 20 C 4.734202 4.806385 2.440338 4.676389 6.160530 21 C 4.890588 2.532226 3.596026 6.104555 5.421491 22 C 3.911318 4.560566 6.181616 4.754463 2.436700 23 C 5.066617 5.087524 2.796907 5.185991 6.520416 24 C 4.932890 5.536338 7.029346 5.321337 3.579885 25 C 5.633076 3.472255 4.209604 6.555080 6.139736 26 C 6.163570 6.681493 8.326763 6.592868 4.726850 27 C 5.207247 5.771748 7.033976 5.364600 4.112849 28 C 7.352615 7.803295 9.426441 7.665573 5.972659 29 C 6.568499 7.037325 8.301895 6.634125 5.497908 30 C 7.532532 7.964280 9.421435 7.689235 6.300901 31 C 8.906637 9.284710 10.719266 8.994647 7.711634 32 H 1.094956 2.821760 2.625141 2.153531 2.108728 33 H 2.799121 1.093230 3.462159 4.138172 2.571805 34 H 2.758942 1.090174 2.832929 4.230242 3.102976 35 H 2.161084 4.167549 3.546126 1.090857 2.735136 36 H 2.170906 4.236729 2.702668 1.093072 3.439593 37 H 2.163984 4.699102 4.014444 1.093101 2.718810 38 H 3.217244 2.403471 2.737574 3.768966 3.740103 39 H 3.743044 3.874018 2.127732 3.615257 4.931795 40 H 5.151427 5.082681 3.426005 5.639134 6.461117 41 H 5.616724 5.716355 3.426073 5.378081 7.018721 42 H 5.077275 2.873037 3.899467 6.379193 5.602263 43 H 4.946416 5.437951 7.182907 5.796438 3.497014 44 H 6.482072 4.455111 5.009382 7.270987 6.979259 45 H 6.351945 6.867873 8.598993 6.898785 4.858258 46 H 4.548701 5.161495 6.181361 4.603998 3.699526 47 H 8.294434 8.711776 10.413704 8.640634 6.871679 48 H 7.030985 7.463877 8.548118 6.964761 6.128604 16 17 18 19 20 16 C 0.000000 17 C 2.370340 0.000000 18 C 6.629943 6.807126 0.000000 19 C 1.384360 2.782147 7.988748 0.000000 20 C 2.756818 1.390797 8.141346 2.423633 0.000000 21 C 3.713936 4.288750 6.802025 4.473005 4.967913 22 C 6.646036 7.284077 1.372717 7.997437 8.548339 23 C 2.368032 2.386061 8.637608 1.386767 1.385774 24 C 7.900995 7.784145 1.469616 9.252314 9.152869 25 C 4.857192 4.330708 7.234466 5.525015 5.054992 26 C 9.116030 9.143900 2.510207 10.481101 10.508839 27 C 8.092363 7.556665 2.478383 9.394844 8.929326 28 C 10.307990 10.134389 3.778571 11.665809 11.512595 29 C 9.411367 8.722880 3.757865 10.696691 10.085142 30 C 10.446738 9.952102 4.270896 11.770130 11.326695 31 C 11.790870 11.168284 5.700109 13.099780 12.533142 32 H 2.737735 3.837307 4.307375 3.962385 4.802107 33 H 4.133987 4.488510 3.596786 5.466050 5.744602 34 H 2.892020 4.132048 4.747603 4.171754 5.127141 35 H 4.570443 3.837490 4.077656 5.591445 4.993809 36 H 3.384781 2.985241 5.338901 4.164631 3.833264 37 H 4.554568 4.616897 4.296696 5.514080 5.564084 38 H 4.020549 2.915118 4.908878 5.078014 4.233963 39 H 3.349618 1.084262 6.596174 3.866310 2.150539 40 H 2.152650 3.865442 8.640513 1.083344 3.409516 41 H 3.840779 2.165730 8.911871 3.398738 1.084061 42 H 3.636383 4.775583 7.073438 4.322121 5.333328 43 H 7.563764 8.323358 2.218191 8.904258 9.574142 44 H 5.745673 4.882151 7.942776 6.308048 5.511913 45 H 9.243622 9.539284 2.743516 10.610600 10.877826 46 H 7.323191 6.591331 2.661980 8.581358 7.953274 47 H 11.242808 11.167018 4.655870 12.609174 12.543763 48 H 9.748131 8.802119 4.626016 10.978935 10.131565 21 22 23 24 25 21 C 0.000000 22 C 6.856805 0.000000 23 C 5.026858 8.836950 0.000000 24 C 7.787696 2.539046 9.789068 0.000000 25 C 2.085904 7.651366 5.588830 7.918445 0.000000 26 C 8.850478 3.031598 11.092244 1.401933 9.054360 27 C 7.921455 3.772049 9.740790 1.401678 7.694792 28 C 9.879314 4.413843 12.193278 2.423481 9.868506 29 C 9.053623 4.954631 10.973085 2.423454 8.633049 30 C 9.976540 5.219100 12.145344 2.801524 9.681549 31 C 11.199213 6.624829 13.414456 4.230758 10.752827 32 H 4.928948 4.214703 4.827615 5.685205 6.023640 33 H 3.210134 3.808791 6.128148 4.610727 3.867995 34 H 2.647246 4.569287 5.117052 6.005616 4.132819 35 H 6.378754 4.855123 5.742231 4.875423 6.501690 36 H 6.126410 5.779726 4.328717 6.383305 6.554557 37 H 6.988588 4.638475 5.938394 5.353168 7.575994 38 H 3.679766 5.649444 5.132465 5.589907 3.148299 39 H 4.685752 7.264685 3.374538 7.403766 4.288944 40 H 4.976548 8.498101 2.161347 9.968022 6.265665 41 H 5.760948 9.422171 2.143117 9.827591 5.531260 42 H 1.081290 6.921277 5.114794 8.176060 3.145684 43 H 7.592538 1.080551 9.807589 2.948240 8.455557 44 H 3.131161 8.473994 6.178147 8.485737 1.081276 45 H 9.023696 2.736752 11.339337 2.163126 9.454719 46 H 7.295839 4.030732 8.830126 2.144384 6.961828 47 H 10.745168 5.077206 13.186536 3.407522 10.794302 48 H 9.364221 5.896082 11.123479 3.407508 8.713608 26 27 28 29 30 26 C 0.000000 27 C 2.413155 0.000000 28 C 1.384482 2.787548 0.000000 29 C 2.786786 1.385441 2.424287 0.000000 30 C 2.411292 2.411683 1.401761 1.400717 0.000000 31 C 3.717436 3.719298 2.452031 2.453321 1.429235 32 H 6.806863 6.131762 8.072515 7.510039 8.385945 33 H 5.705566 4.894741 6.798190 6.131328 6.986887 34 H 7.042280 6.449834 8.256415 7.755891 8.577233 35 H 6.206553 4.665711 7.144629 5.849742 6.997193 36 H 7.673422 6.347687 8.729007 7.584722 8.695946 37 H 6.504210 5.549251 7.600807 6.797958 7.734573 38 H 6.920990 5.224385 7.768047 6.296993 7.501575 39 H 8.792798 6.996937 9.675272 8.070602 9.359320 40 H 11.138006 10.219271 12.371797 11.548564 12.566015 41 H 11.208253 9.474480 12.139367 10.552433 11.846328 42 H 9.170660 8.472644 10.280924 9.661654 10.509777 43 H 2.926309 4.317863 4.261362 5.318975 5.301245 44 H 9.620481 8.111320 10.322360 8.926719 10.008546 45 H 1.085264 3.402660 2.131543 3.871944 3.388647 46 H 3.390803 1.084418 3.871856 2.149964 3.399537 47 H 2.147827 3.872343 1.084816 3.406181 2.156578 48 H 3.871682 2.148518 3.406348 1.084912 2.155568 31 32 33 34 35 31 C 0.000000 32 H 9.786046 0.000000 33 H 8.302200 3.270246 0.000000 34 H 9.937371 2.608358 1.781097 0.000000 35 H 8.238716 3.058857 4.231409 4.727314 0.000000 36 H 9.973789 2.502386 4.707747 4.532039 1.776987 37 H 9.043494 2.480467 4.849547 4.873319 1.774878 38 H 8.666251 4.031710 2.575831 3.456963 3.462592 39 H 10.506765 4.291143 4.522261 4.588488 3.514903 40 H 13.922444 4.492981 6.144109 4.650662 6.467560 41 H 12.989831 5.779195 6.599301 6.129349 5.551122 42 H 11.779373 4.885842 3.598704 2.548095 6.810768 43 H 6.636501 5.149237 4.649437 5.350074 5.912370 44 H 10.981894 6.956200 4.760375 5.184882 7.099058 45 H 4.581621 6.840664 5.915162 7.065298 6.672262 46 H 4.600322 5.558095 4.401760 5.939873 3.807949 47 H 2.671551 8.953095 7.690371 9.099070 8.164362 48 H 2.673872 8.038097 6.620097 8.279806 6.067937 36 37 38 39 40 36 H 0.000000 37 H 1.773599 0.000000 38 H 3.969401 4.804690 0.000000 39 H 3.118254 4.670219 2.431874 0.000000 40 H 4.977710 6.169043 6.054249 4.949559 0.000000 41 H 4.493322 6.262943 4.787064 2.503797 4.296821 42 H 6.390127 7.161096 4.508216 5.347463 4.603961 43 H 6.817326 5.601775 6.642617 8.325548 9.336524 44 H 7.237668 8.322959 3.673739 4.676616 7.082851 45 H 7.985842 6.715333 7.451291 9.300163 11.178429 46 H 5.513609 4.936277 4.309662 5.975588 9.458325 47 H 9.716022 8.514742 8.800169 10.734214 13.277331 48 H 7.829350 7.212018 6.381444 8.043711 11.888846 41 42 43 44 45 41 H 0.000000 42 H 6.215391 0.000000 43 H 10.467230 7.585147 0.000000 44 H 5.799432 4.162222 9.280078 0.000000 45 H 11.648353 9.220843 2.267920 10.103588 0.000000 46 H 8.452660 7.911515 4.783646 7.353789 4.293622 47 H 13.191869 11.099718 4.714566 11.255095 2.456576 48 H 10.494712 10.062661 6.340234 8.886806 4.956811 46 47 48 46 H 0.000000 47 H 4.956665 0.000000 48 H 2.484942 4.300528 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758197 0.0628151 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.2377276044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= 0.000012 0.000016 0.000010 Rot= 1.000000 -0.000013 0.000005 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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1491. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2531 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1491. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3494 3069. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036876 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000017954 -0.000005400 0.000047437 2 9 0.000000232 0.000000149 0.000007770 3 9 0.000019255 0.000001319 -0.000000154 4 8 -0.000012668 -0.000028058 0.000002678 5 7 0.000005803 -0.000036086 -0.000036854 6 7 -0.000022376 0.000005954 -0.000022490 7 7 -0.000002703 -0.000001759 0.000027370 8 7 -0.000034881 0.000017487 0.000015463 9 7 0.000022599 0.000010794 -0.000021448 10 6 0.000020496 0.000036331 -0.000043858 11 6 -0.000002184 -0.000031223 0.000027408 12 6 0.000003004 0.000002272 0.000029633 13 6 0.000003317 -0.000021801 0.000052581 14 6 0.000000423 0.000005732 0.000002209 15 6 -0.000001137 0.000008700 -0.000046699 16 6 -0.000000849 0.000009580 -0.000032572 17 6 -0.000029059 -0.000003208 -0.000034519 18 6 0.000023434 -0.000006231 0.000019200 19 6 0.000014271 -0.000003838 0.000012504 20 6 0.000037631 0.000013485 -0.000006264 21 6 -0.000003802 0.000044562 0.000010017 22 6 -0.000019080 -0.000002603 -0.000016663 23 6 -0.000042611 -0.000006754 0.000006567 24 6 -0.000012119 0.000001713 0.000010951 25 6 0.000013743 -0.000007216 0.000002082 26 6 -0.000001716 -0.000010319 0.000026913 27 6 0.000012012 0.000008278 -0.000032709 28 6 0.000035192 0.000000470 0.000014411 29 6 -0.000022607 0.000005073 -0.000025103 30 6 0.000001709 0.000004405 -0.000012107 31 6 -0.000039826 -0.000017985 0.000044126 32 1 -0.000000858 0.000014349 -0.000012430 33 1 -0.000002950 -0.000002139 0.000006976 34 1 0.000005460 0.000000846 -0.000004965 35 1 0.000002817 -0.000002671 -0.000008735 36 1 0.000005245 0.000002104 0.000003682 37 1 -0.000001047 0.000005471 0.000000685 38 1 0.000004049 0.000003719 -0.000001290 39 1 -0.000002852 0.000000707 0.000000979 40 1 -0.000003655 -0.000001172 0.000002364 41 1 -0.000003838 0.000000701 -0.000005208 42 1 0.000008972 -0.000014306 -0.000011648 43 1 0.000000006 -0.000004921 0.000002459 44 1 0.000001035 -0.000004521 0.000004031 45 1 0.000003236 0.000007067 -0.000010713 46 1 0.000008181 0.000002189 0.000003083 47 1 -0.000004289 -0.000001652 0.000002281 48 1 -0.000002970 0.000000405 0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052581 RMS 0.000017637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039638 RMS 0.000009716 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.48D-07 DEPred=-2.06D-07 R= 7.21D-01 Trust test= 7.21D-01 RLast= 3.90D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00201 0.00371 0.00468 0.00678 0.00757 Eigenvalues --- 0.00968 0.01179 0.01280 0.01486 0.01656 Eigenvalues --- 0.01702 0.01714 0.01797 0.01866 0.01987 Eigenvalues --- 0.02072 0.02076 0.02138 0.02145 0.02172 Eigenvalues --- 0.02181 0.02182 0.02183 0.02193 0.02212 Eigenvalues --- 0.02218 0.02236 0.02244 0.02270 0.02273 Eigenvalues --- 0.02282 0.02382 0.02460 0.02518 0.02560 Eigenvalues --- 0.02587 0.02791 0.03880 0.04877 0.04920 Eigenvalues --- 0.05414 0.05631 0.05709 0.05862 0.05879 Eigenvalues --- 0.06569 0.07504 0.08207 0.09328 0.12812 Eigenvalues --- 0.14761 0.15976 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16018 0.16054 0.16144 0.16291 0.16957 Eigenvalues --- 0.17660 0.18875 0.19931 0.21981 0.22338 Eigenvalues --- 0.22613 0.22930 0.23340 0.23670 0.24157 Eigenvalues --- 0.24400 0.24613 0.24902 0.24940 0.24999 Eigenvalues --- 0.25012 0.25176 0.25270 0.25816 0.26564 Eigenvalues --- 0.27251 0.27838 0.29046 0.29720 0.29856 Eigenvalues --- 0.31230 0.32173 0.33470 0.33581 0.34421 Eigenvalues --- 0.34444 0.34477 0.34530 0.34766 0.35218 Eigenvalues --- 0.35377 0.35400 0.35415 0.35467 0.35496 Eigenvalues --- 0.35540 0.35621 0.35840 0.35851 0.35972 Eigenvalues --- 0.36218 0.40179 0.41233 0.41703 0.42382 Eigenvalues --- 0.42937 0.43398 0.45304 0.46050 0.46302 Eigenvalues --- 0.46769 0.47082 0.47563 0.47605 0.47701 Eigenvalues --- 0.48062 0.48173 0.48743 0.49709 0.52375 Eigenvalues --- 0.52959 0.54076 0.55576 0.57056 0.60611 Eigenvalues --- 0.63658 0.65399 1.26730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.32674919D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88398 0.12894 0.24997 -0.17494 -0.11985 RFO-DIIS coefs: 0.01568 0.02372 -0.00585 -0.00165 Iteration 1 RMS(Cart)= 0.00058145 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30504 0.00004 -0.00004 0.00012 0.00007 3.30512 R2 3.23575 -0.00002 0.00003 -0.00006 -0.00003 3.23573 R3 2.55523 0.00001 -0.00000 0.00001 0.00000 2.55523 R4 2.52741 -0.00002 -0.00000 -0.00002 -0.00002 2.52739 R5 2.64982 -0.00001 0.00004 -0.00005 -0.00001 2.64981 R6 1.84489 0.00000 0.00002 -0.00001 0.00001 1.84490 R7 2.54925 -0.00003 0.00004 -0.00008 -0.00003 2.54921 R8 2.73436 0.00001 0.00003 -0.00002 0.00001 2.73437 R9 2.53639 0.00003 -0.00003 0.00005 0.00003 2.53642 R10 2.45031 0.00000 -0.00001 0.00002 0.00001 2.45031 R11 2.59953 0.00003 -0.00002 0.00006 0.00004 2.59957 R12 2.50039 0.00001 -0.00000 0.00000 0.00000 2.50039 R13 2.49727 0.00000 0.00002 -0.00001 0.00000 2.49727 R14 2.55466 0.00002 -0.00003 0.00005 0.00002 2.55468 R15 2.19615 0.00003 -0.00001 0.00003 0.00002 2.19617 R16 2.94854 0.00000 0.00002 0.00001 0.00002 2.94856 R17 2.92081 0.00003 -0.00001 0.00007 0.00006 2.92087 R18 2.89761 0.00001 -0.00005 0.00008 0.00004 2.89764 R19 2.89036 -0.00001 0.00001 -0.00001 -0.00000 2.89035 R20 2.84224 -0.00001 0.00001 -0.00002 -0.00000 2.84224 R21 2.06917 -0.00001 0.00002 -0.00005 -0.00003 2.06914 R22 2.06590 -0.00000 0.00000 -0.00001 -0.00000 2.06590 R23 2.06013 -0.00001 0.00002 -0.00004 -0.00002 2.06011 R24 2.63537 -0.00002 -0.00001 0.00001 -0.00001 2.63536 R25 2.63818 0.00003 -0.00003 0.00008 0.00005 2.63822 R26 2.06142 0.00001 -0.00001 0.00002 0.00001 2.06143 R27 2.06561 -0.00001 0.00001 -0.00003 -0.00002 2.06559 R28 2.06566 -0.00000 0.00001 -0.00002 -0.00001 2.06565 R29 2.61606 -0.00000 -0.00000 -0.00001 -0.00001 2.61605 R30 2.62822 -0.00002 0.00002 -0.00004 -0.00002 2.62820 R31 2.04896 -0.00000 0.00000 -0.00001 -0.00000 2.04895 R32 2.59406 -0.00000 0.00000 -0.00001 -0.00001 2.59405 R33 2.77717 0.00000 0.00000 0.00001 0.00001 2.77718 R34 2.62061 0.00001 0.00000 0.00002 0.00002 2.62063 R35 2.04722 0.00000 -0.00001 0.00002 0.00001 2.04723 R36 2.61873 0.00002 -0.00001 0.00004 0.00003 2.61876 R37 2.04858 0.00001 -0.00001 0.00002 0.00001 2.04859 R38 2.04334 -0.00001 0.00002 -0.00003 -0.00002 2.04333 R39 2.04195 0.00000 -0.00000 0.00001 0.00001 2.04195 R40 2.64927 0.00002 -0.00002 0.00005 0.00003 2.64930 R41 2.64879 0.00003 -0.00003 0.00008 0.00006 2.64885 R42 2.04332 -0.00000 0.00001 -0.00002 -0.00001 2.04331 R43 2.61629 0.00001 -0.00001 0.00001 -0.00000 2.61629 R44 2.05085 -0.00001 0.00002 -0.00004 -0.00002 2.05083 R45 2.61810 -0.00002 0.00001 -0.00004 -0.00003 2.61807 R46 2.04925 -0.00001 0.00001 -0.00003 -0.00002 2.04923 R47 2.64894 0.00001 -0.00001 0.00005 0.00003 2.64898 R48 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R49 2.64697 0.00002 -0.00002 0.00005 0.00003 2.64700 R50 2.05019 -0.00000 0.00000 0.00000 0.00000 2.05019 R51 2.70086 -0.00003 0.00003 -0.00007 -0.00005 2.70081 A1 1.56190 -0.00001 0.00002 -0.00004 -0.00002 1.56189 A2 1.87234 0.00001 0.00006 -0.00008 -0.00002 1.87232 A3 2.09651 0.00002 0.00007 -0.00000 0.00006 2.09657 A4 1.90993 -0.00001 -0.00004 0.00002 -0.00002 1.90991 A5 2.27575 -0.00000 -0.00001 -0.00001 -0.00002 2.27573 A6 1.95767 -0.00001 0.00003 -0.00005 -0.00002 1.95765 A7 1.79195 0.00001 0.00011 -0.00011 0.00000 1.79196 A8 1.79004 -0.00003 0.00013 -0.00018 -0.00005 1.78999 A9 1.87345 -0.00000 0.00004 -0.00006 -0.00002 1.87343 A10 1.90480 0.00002 0.00005 0.00010 0.00015 1.90495 A11 1.93266 -0.00000 0.00005 -0.00002 0.00003 1.93269 A12 1.91975 -0.00002 0.00002 -0.00014 -0.00012 1.91963 A13 1.90655 0.00000 -0.00005 -0.00000 -0.00005 1.90649 A14 1.92595 0.00000 -0.00010 0.00011 0.00001 1.92596 A15 1.93883 0.00001 -0.00002 0.00005 0.00003 1.93886 A16 1.96730 -0.00000 0.00003 -0.00005 -0.00002 1.96728 A17 1.85607 -0.00001 0.00003 -0.00010 -0.00007 1.85600 A18 1.91877 -0.00001 0.00002 -0.00003 -0.00001 1.91876 A19 1.90521 0.00000 -0.00002 0.00005 0.00003 1.90525 A20 1.87470 0.00001 -0.00004 0.00007 0.00003 1.87473 A21 1.94471 0.00003 0.00005 0.00004 0.00009 1.94481 A22 1.89473 -0.00001 0.00005 -0.00002 0.00003 1.89476 A23 1.87840 -0.00001 -0.00005 -0.00000 -0.00006 1.87834 A24 1.89240 -0.00000 -0.00002 0.00006 0.00004 1.89244 A25 1.94481 -0.00001 -0.00005 -0.00002 -0.00006 1.94475 A26 1.90802 0.00000 0.00002 -0.00006 -0.00004 1.90798 A27 2.14897 0.00001 -0.00009 0.00011 0.00002 2.14899 A28 2.10454 0.00000 0.00006 -0.00006 0.00000 2.10454 A29 2.02965 -0.00001 0.00003 -0.00005 -0.00002 2.02964 A30 1.91974 0.00001 -0.00006 0.00011 0.00006 1.91979 A31 1.93102 -0.00000 0.00001 -0.00003 -0.00002 1.93101 A32 1.92142 -0.00001 0.00002 -0.00005 -0.00003 1.92139 A33 1.90086 -0.00000 0.00001 -0.00000 0.00000 1.90086 A34 1.89750 -0.00000 0.00001 -0.00001 -0.00000 1.89750 A35 1.89268 0.00000 0.00001 -0.00001 -0.00001 1.89267 A36 1.98248 0.00000 -0.00002 0.00003 0.00001 1.98249 A37 2.11091 -0.00001 0.00003 -0.00004 -0.00001 2.11090 A38 2.18958 0.00000 -0.00001 0.00001 0.00000 2.18958 A39 2.08237 -0.00000 -0.00004 0.00004 0.00000 2.08238 A40 2.04242 -0.00001 0.00006 -0.00008 -0.00002 2.04240 A41 2.15839 0.00001 -0.00002 0.00004 0.00002 2.15841 A42 2.13359 0.00000 -0.00002 0.00003 0.00001 2.13360 A43 2.05252 0.00000 -0.00000 0.00001 0.00001 2.05253 A44 2.09703 -0.00000 0.00002 -0.00004 -0.00001 2.09702 A45 2.00012 0.00000 -0.00001 0.00001 0.00000 2.00012 A46 2.07438 0.00001 -0.00002 0.00007 0.00004 2.07442 A47 2.20867 -0.00001 0.00003 -0.00007 -0.00004 2.20863 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11145 0.00000 0.00000 0.00001 0.00001 2.11146 A50 2.12242 -0.00000 -0.00000 -0.00000 -0.00001 2.12241 A51 2.06801 0.00000 0.00000 -0.00000 0.00000 2.06801 A52 2.12265 0.00000 -0.00000 0.00001 0.00001 2.12266 A53 2.09252 -0.00000 -0.00000 -0.00001 -0.00001 2.09252 A54 1.92859 0.00002 -0.00005 0.00009 0.00004 1.92863 A55 2.14385 -0.00003 0.00005 -0.00013 -0.00007 2.14377 A56 2.21072 0.00001 -0.00000 0.00004 0.00004 2.21076 A57 1.92257 0.00002 -0.00003 0.00006 0.00003 1.92260 A58 2.10848 -0.00001 0.00002 -0.00005 -0.00003 2.10845 A59 2.25213 -0.00000 0.00001 -0.00001 -0.00000 2.25212 A60 2.06959 0.00001 -0.00001 0.00002 0.00001 2.06961 A61 2.08620 -0.00000 0.00001 -0.00001 -0.00000 2.08620 A62 2.12739 -0.00001 0.00000 -0.00001 -0.00001 2.12738 A63 2.12712 -0.00002 0.00004 -0.00009 -0.00005 2.12707 A64 2.08266 0.00001 -0.00002 0.00006 0.00003 2.08269 A65 2.07341 0.00001 -0.00001 0.00003 0.00002 2.07343 A66 2.00422 0.00001 -0.00015 0.00018 0.00003 2.00425 A67 2.12251 -0.00001 0.00008 -0.00011 -0.00003 2.12248 A68 2.15644 -0.00001 0.00007 -0.00007 0.00000 2.15644 A69 2.10936 -0.00000 0.00001 -0.00002 -0.00001 2.10936 A70 2.09988 0.00001 -0.00001 0.00003 0.00002 2.09991 A71 2.07390 -0.00000 0.00000 -0.00002 -0.00001 2.07389 A72 2.10844 0.00000 -0.00001 0.00001 0.00000 2.10844 A73 2.07089 0.00000 -0.00002 0.00003 0.00001 2.07091 A74 2.10385 -0.00000 0.00003 -0.00004 -0.00001 2.10384 A75 2.09199 -0.00001 0.00003 -0.00006 -0.00003 2.09195 A76 2.10119 0.00000 0.00001 -0.00002 -0.00001 2.10118 A77 2.09000 0.00001 -0.00004 0.00008 0.00004 2.09005 A78 2.09266 -0.00001 0.00003 -0.00007 -0.00004 2.09262 A79 2.10077 0.00000 -0.00000 0.00001 0.00000 2.10077 A80 2.08976 0.00001 -0.00003 0.00007 0.00004 2.08980 A81 2.09051 0.00002 -0.00005 0.00011 0.00006 2.09057 A82 2.09479 -0.00002 0.00002 -0.00006 -0.00004 2.09475 A83 2.09789 -0.00000 0.00003 -0.00005 -0.00002 2.09787 A84 3.14024 0.00002 0.00009 0.00020 0.00030 3.14054 A85 3.14110 0.00000 0.00002 0.00012 0.00014 3.14124 D1 0.00643 -0.00000 0.00001 -0.00006 -0.00005 0.00638 D2 3.12699 -0.00000 -0.00004 -0.00000 -0.00004 3.12695 D3 -0.00473 0.00000 0.00005 -0.00001 0.00004 -0.00469 D4 3.13182 0.00000 0.00005 0.00004 0.00009 3.13192 D5 -2.79283 0.00001 -0.00046 0.00019 -0.00028 -2.79311 D6 -0.71281 -0.00001 -0.00039 0.00004 -0.00035 -0.71316 D7 1.41060 0.00001 -0.00045 0.00023 -0.00021 1.41038 D8 3.10053 0.00000 0.00013 0.00021 0.00035 3.10088 D9 0.00221 -0.00000 -0.00002 -0.00010 -0.00012 0.00209 D10 -0.99617 -0.00001 0.00031 -0.00040 -0.00009 -0.99626 D11 1.08663 -0.00000 0.00035 -0.00031 0.00003 1.08666 D12 -3.13320 -0.00001 0.00037 -0.00040 -0.00003 -3.13323 D13 2.09183 -0.00000 0.00050 -0.00001 0.00049 2.09232 D14 -2.10855 0.00001 0.00054 0.00008 0.00062 -2.10794 D15 -0.04520 0.00000 0.00056 -0.00001 0.00055 -0.04465 D16 -0.00761 0.00001 0.00004 0.00016 0.00019 -0.00742 D17 3.14082 -0.00000 0.00003 -0.00001 0.00001 3.14084 D18 -3.10005 -0.00000 -0.00014 -0.00020 -0.00034 -3.10039 D19 0.04838 -0.00001 -0.00015 -0.00037 -0.00052 0.04786 D20 -0.00619 0.00000 -0.00007 0.00011 0.00004 -0.00615 D21 -3.12564 0.00000 -0.00002 0.00005 0.00003 -3.12560 D22 0.00246 -0.00000 0.00011 -0.00012 -0.00001 0.00245 D23 -3.13350 0.00000 -0.00001 0.00000 -0.00001 -3.13351 D24 0.00387 -0.00000 -0.00000 0.00001 0.00001 0.00388 D25 3.13998 0.00000 0.00002 0.00007 0.00009 3.14006 D26 0.00923 -0.00001 -0.00003 -0.00014 -0.00017 0.00906 D27 -3.13953 0.00000 -0.00002 0.00004 0.00002 -3.13951 D28 -0.00825 0.00000 0.00002 0.00008 0.00010 -0.00815 D29 3.13894 0.00000 0.00000 0.00002 0.00002 3.13897 D30 -0.90350 0.00001 -0.00003 0.00005 0.00002 -0.90348 D31 1.25884 0.00001 0.00000 0.00001 0.00001 1.25885 D32 -2.97458 0.00001 -0.00001 0.00001 0.00000 -2.97458 D33 -2.97389 -0.00001 -0.00013 0.00004 -0.00008 -2.97398 D34 -0.81156 -0.00001 -0.00009 0.00001 -0.00009 -0.81164 D35 1.23821 -0.00001 -0.00011 0.00001 -0.00010 1.23811 D36 1.19295 0.00000 0.00002 -0.00001 0.00001 1.19296 D37 -2.92790 -0.00000 0.00005 -0.00004 0.00001 -2.92790 D38 -0.87814 0.00000 0.00004 -0.00004 -0.00000 -0.87814 D39 1.17334 0.00001 0.00007 0.00007 0.00013 1.17348 D40 -0.91084 -0.00000 -0.00001 0.00003 0.00002 -0.91082 D41 -3.01151 0.00001 0.00000 0.00008 0.00008 -3.01143 D42 -3.05882 0.00001 0.00016 -0.00003 0.00013 -3.05869 D43 1.14018 -0.00000 0.00008 -0.00007 0.00001 1.14019 D44 -0.96049 0.00001 0.00009 -0.00002 0.00007 -0.96041 D45 -0.95413 -0.00000 0.00004 -0.00005 -0.00001 -0.95414 D46 -3.03831 -0.00001 -0.00004 -0.00008 -0.00012 -3.03844 D47 1.14420 -0.00000 -0.00003 -0.00004 -0.00006 1.14414 D48 -3.08306 -0.00001 0.00031 -0.00011 0.00020 -3.08286 D49 0.06570 -0.00001 0.00029 -0.00010 0.00019 0.06589 D50 1.14045 -0.00000 0.00027 -0.00002 0.00025 1.14069 D51 -1.99398 -0.00000 0.00025 -0.00001 0.00023 -1.99374 D52 -0.97213 0.00002 0.00034 0.00008 0.00042 -0.97171 D53 2.17663 0.00002 0.00032 0.00009 0.00041 2.17704 D54 1.12410 0.00000 0.00006 -0.00004 0.00003 1.12413 D55 -0.97675 -0.00000 0.00009 -0.00009 -0.00000 -0.97675 D56 -3.06850 0.00000 0.00006 -0.00002 0.00004 -3.06846 D57 -1.06563 0.00000 0.00003 0.00001 0.00004 -1.06559 D58 3.11671 0.00000 0.00005 -0.00004 0.00001 3.11672 D59 1.02496 0.00000 0.00002 0.00003 0.00005 1.02501 D60 -3.11783 -0.00000 0.00008 -0.00010 -0.00002 -3.11785 D61 1.06450 -0.00001 0.00010 -0.00015 -0.00005 1.06446 D62 -1.02725 -0.00000 0.00007 -0.00008 -0.00001 -1.02725 D63 1.93145 -0.00000 -0.00012 -0.00004 -0.00016 1.93129 D64 -1.23381 -0.00000 -0.00018 0.00003 -0.00015 -1.23396 D65 -2.17836 0.00000 -0.00011 -0.00003 -0.00014 -2.17849 D66 0.93957 0.00000 -0.00016 0.00004 -0.00013 0.93944 D67 -0.10728 0.00000 -0.00015 0.00007 -0.00008 -0.10737 D68 3.01064 0.00000 -0.00020 0.00013 -0.00008 3.01057 D69 0.00171 0.00000 0.00002 -0.00002 0.00001 0.00172 D70 -3.13965 0.00000 -0.00003 0.00004 0.00002 -3.13963 D71 3.13642 0.00000 0.00004 -0.00003 0.00002 3.13644 D72 -0.00494 0.00000 -0.00001 0.00003 0.00003 -0.00491 D73 3.13872 0.00000 -0.00001 0.00002 0.00001 3.13873 D74 0.00612 -0.00000 0.00002 -0.00003 -0.00001 0.00610 D75 0.00382 -0.00000 -0.00003 0.00003 -0.00000 0.00382 D76 -3.12878 -0.00000 0.00000 -0.00003 -0.00002 -3.12880 D77 -3.13907 -0.00000 -0.00002 0.00000 -0.00002 -3.13909 D78 0.00273 -0.00000 -0.00003 0.00002 -0.00000 0.00273 D79 0.00230 -0.00000 0.00003 -0.00006 -0.00003 0.00227 D80 -3.13909 -0.00000 0.00002 -0.00004 -0.00001 -3.13910 D81 -0.00021 -0.00000 0.00004 -0.00006 -0.00002 -0.00023 D82 -3.14125 0.00000 0.00000 0.00001 0.00001 -3.14124 D83 3.13217 -0.00000 0.00001 -0.00001 -0.00000 3.13217 D84 -0.00887 0.00000 -0.00003 0.00006 0.00003 -0.00884 D85 0.00242 -0.00000 -0.00010 0.00007 -0.00003 0.00240 D86 -3.13360 -0.00000 -0.00010 0.00002 -0.00009 -3.13368 D87 3.13787 -0.00000 0.00003 -0.00006 -0.00002 3.13785 D88 0.00185 -0.00000 0.00002 -0.00011 -0.00009 0.00177 D89 -3.03098 -0.00000 -0.00021 -0.00034 -0.00055 -3.03154 D90 0.11153 -0.00001 -0.00019 -0.00039 -0.00059 0.11094 D91 0.11699 -0.00000 -0.00035 -0.00021 -0.00056 0.11643 D92 -3.02369 -0.00000 -0.00033 -0.00026 -0.00059 -3.02427 D93 3.14146 -0.00000 0.00004 -0.00007 -0.00003 3.14143 D94 0.00169 -0.00000 -0.00002 0.00002 0.00000 0.00169 D95 -0.00034 -0.00000 0.00004 -0.00009 -0.00005 -0.00038 D96 -3.14011 -0.00000 -0.00001 -0.00000 -0.00001 -3.14013 D97 3.14074 0.00000 -0.00007 0.00013 0.00006 3.14080 D98 -0.00269 0.00000 -0.00002 0.00004 0.00002 -0.00266 D99 -0.00139 0.00000 -0.00003 0.00006 0.00002 -0.00136 D100 3.13837 -0.00000 0.00002 -0.00003 -0.00001 3.13836 D101 -3.13536 -0.00000 -0.00000 -0.00005 -0.00006 -3.13542 D102 0.01527 -0.00000 -0.00001 -0.00011 -0.00012 0.01516 D103 0.00532 -0.00000 -0.00002 -0.00000 -0.00003 0.00529 D104 -3.12723 -0.00000 -0.00003 -0.00006 -0.00009 -3.12732 D105 3.13628 0.00000 -0.00000 0.00006 0.00005 3.13633 D106 -0.00337 0.00000 0.00000 0.00006 0.00006 -0.00331 D107 -0.00443 0.00000 0.00002 0.00001 0.00002 -0.00440 D108 3.13911 0.00000 0.00002 0.00001 0.00003 3.13914 D109 -0.00258 0.00000 0.00001 -0.00000 0.00001 -0.00257 D110 -3.13997 -0.00000 0.00000 -0.00002 -0.00001 -3.13998 D111 3.13010 0.00000 0.00002 0.00005 0.00007 3.13017 D112 -0.00729 0.00000 0.00001 0.00004 0.00005 -0.00724 D113 0.00082 -0.00000 -0.00000 -0.00001 -0.00001 0.00081 D114 -3.13960 -0.00000 -0.00000 -0.00000 -0.00001 -3.13960 D115 3.14043 -0.00000 -0.00001 -0.00001 -0.00001 3.14041 D116 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 D117 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.14092 -0.00000 -0.00001 -0.00000 -0.00001 -3.14093 D119 3.13630 0.00000 0.00001 0.00001 0.00003 3.13633 D120 -0.00350 0.00000 0.00001 0.00001 0.00002 -0.00349 D121 0.00199 0.00000 -0.00001 0.00000 -0.00001 0.00199 D122 -3.14139 0.00000 0.00000 0.00000 0.00001 -3.14139 D123 -3.14077 0.00000 -0.00001 -0.00000 -0.00001 -3.14078 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.002941 0.000006 NO RMS Displacement 0.000581 0.000004 NO Predicted change in Energy=-6.147043D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740184 -1.725342 2.572448 2 9 0 -3.562932 -1.071135 1.753876 3 9 0 -7.004067 -1.084070 -1.411428 4 8 0 -0.860666 0.258236 -1.269414 5 7 0 -2.103670 2.031988 0.710236 6 7 0 1.542034 -1.033117 0.241538 7 7 0 -1.799658 2.729381 -0.403757 8 7 0 -3.483719 3.730767 0.710715 9 7 0 8.621079 0.985907 -1.665594 10 6 0 -1.547606 -0.221129 -0.144897 11 6 0 -0.889051 -1.576634 0.259435 12 6 0 -1.407299 0.799008 1.007792 13 6 0 -3.027164 -0.456042 -0.471910 14 6 0 -0.801226 -2.524542 -0.937710 15 6 0 0.471912 -1.400404 0.874973 16 6 0 -3.961755 -0.866975 0.478093 17 6 0 -3.505814 -0.270344 -1.770168 18 6 0 2.641093 -0.979313 1.067090 19 6 0 -5.299242 -1.084493 0.194810 20 6 0 -4.839606 -0.476644 -2.105913 21 6 0 -3.110723 2.639890 1.356642 22 6 0 2.392205 -1.321754 2.372896 23 6 0 -5.716611 -0.880493 -1.111842 24 6 0 3.933703 -0.568456 0.501277 25 6 0 -2.656902 3.736279 -0.358827 26 6 0 5.118063 -0.615686 1.249955 27 6 0 3.990074 -0.114594 -0.823720 28 6 0 6.323425 -0.216597 0.698033 29 6 0 5.191223 0.286100 -1.385938 30 6 0 6.367579 0.238748 -0.626993 31 6 0 7.610160 0.650796 -1.200447 32 1 0 -1.538574 -2.019461 1.021615 33 1 0 -0.345932 1.022899 1.143878 34 1 0 -1.815324 0.406052 1.939222 35 1 0 -0.137403 -2.107170 -1.696078 36 1 0 -1.789086 -2.680702 -1.378770 37 1 0 -0.406763 -3.493581 -0.621137 38 1 0 -1.037276 1.216472 -1.330352 39 1 0 -2.794640 0.037373 -2.528562 40 1 0 -5.988597 -1.401539 0.968061 41 1 0 -5.200305 -0.329690 -3.117597 42 1 0 -3.527664 2.261775 2.279875 43 1 0 3.074584 -1.353232 3.210133 44 1 0 -2.676288 4.498694 -1.125310 45 1 0 5.104968 -0.975430 2.273765 46 1 0 3.072955 -0.081203 -1.401404 47 1 0 7.235571 -0.257703 1.283801 48 1 0 5.226348 0.637924 -2.411619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428867 0.000000 3 F 8.732464 4.675545 0.000000 4 O 4.610553 4.267288 6.289939 0.000000 5 N 5.066840 3.584410 6.182650 2.934326 0.000000 6 N 2.560328 5.324405 8.704638 3.118258 4.785990 7 N 5.929009 4.712583 6.530212 2.781659 1.348985 8 N 7.146785 4.914542 6.330798 4.781191 2.188695 9 N 9.349885 12.820855 15.763711 9.517875 11.034450 10 C 3.857538 2.896444 5.667603 1.402218 2.473256 11 C 2.833116 3.104597 6.358288 2.388500 3.834145 12 C 3.664993 2.949717 6.381411 2.403520 1.446966 13 C 5.007210 2.370550 4.134352 2.416593 2.905271 14 C 3.916105 4.121171 6.385499 2.803108 5.017375 15 C 1.748993 4.142566 7.824190 3.020802 4.294423 16 C 5.218367 1.352170 3.587908 3.733180 3.451138 17 C 6.245305 3.614334 3.609517 2.743531 3.663215 18 C 2.536950 6.242599 9.959073 4.387835 5.630991 19 C 6.522156 2.333588 2.342313 4.862903 4.493305 20 C 7.387852 4.108684 2.352906 4.131796 4.659321 21 C 5.946673 3.759520 6.057080 4.198952 1.342215 22 C 1.712272 5.992467 10.132498 5.132637 5.850207 23 C 7.481842 3.589849 1.337437 4.990164 4.985564 24 C 3.978277 7.617166 11.115714 5.177329 6.576917 25 C 7.068371 5.328756 6.575833 4.019007 2.086521 26 C 4.705969 8.707529 12.419677 6.546461 7.710701 27 C 4.968928 8.037840 11.052439 4.885419 6.640373 28 C 6.079664 9.979233 13.521256 7.463744 8.721939 29 C 6.287007 9.398710 12.272046 6.053075 7.788295 30 C 6.764735 10.295600 13.459795 7.256763 8.761618 31 C 8.190074 11.684650 14.718352 8.480197 9.995844 32 H 2.772062 2.352351 6.055268 3.300951 4.102502 33 H 3.282268 3.886666 7.436375 2.583339 2.072668 34 H 3.387394 2.295772 6.353768 3.350905 2.058450 35 H 4.374502 4.970896 6.948297 2.510040 5.175827 36 H 4.787697 3.943439 5.454019 3.084036 5.164528 37 H 3.826375 4.633610 7.067865 3.834374 5.931607 38 H 5.200527 4.596145 6.395441 0.976279 2.442594 39 H 6.451546 4.489803 4.497210 2.318295 3.865972 40 H 6.924984 2.571093 2.606517 5.835823 5.191169 41 H 8.343492 5.192492 2.594930 4.753305 5.460675 42 H 5.847840 3.374346 6.075012 4.870780 2.131742 43 H 2.448373 6.801242 11.091009 6.176517 6.672594 44 H 8.005268 6.332365 7.069568 4.615055 3.127581 45 H 4.438796 8.684005 12.657850 7.047328 7.965780 46 H 4.892495 7.414227 10.126807 3.950445 5.976793 47 H 6.782670 10.839295 14.516005 8.504948 9.632917 48 H 7.109966 9.875408 12.391476 6.204880 8.088174 6 7 8 9 10 6 N 0.000000 7 N 5.073431 0.000000 8 N 6.940670 2.254081 0.000000 9 N 7.604373 10.640662 12.637532 0.000000 10 C 3.217846 2.972549 4.483089 10.352372 0.000000 11 C 2.491165 4.450932 5.924902 10.035682 1.560312 12 C 3.555614 2.423377 3.604856 10.380284 1.545657 13 C 4.660429 3.414430 4.374518 11.797697 1.533367 14 C 3.017589 5.374540 7.002997 10.081314 2.547812 15 C 1.296650 4.883677 6.480965 8.863288 2.551328 16 C 5.511375 4.287901 4.628376 12.897917 2.575528 17 C 5.487217 3.711657 4.707883 12.192237 2.545291 18 C 1.375631 5.969763 7.734674 6.862206 4.425941 19 C 6.841628 5.210662 5.171945 14.195879 3.864656 20 C 6.822427 4.734682 5.241577 13.547064 3.840330 21 C 6.031797 2.196794 1.321500 12.227213 3.589343 22 C 2.312745 6.457029 7.925736 7.773903 4.803412 23 C 7.385313 5.373555 5.437945 14.469258 4.330167 24 C 2.450195 6.675795 8.575857 5.392853 5.530183 25 C 6.382683 1.323151 1.351879 11.681825 4.115505 26 C 3.738869 7.859969 9.652621 4.830801 6.821469 27 C 2.823359 6.464175 8.543937 4.833845 5.580148 28 C 4.872042 8.710753 10.571751 3.508840 7.916040 29 C 4.207801 7.470390 9.566415 3.511673 6.870901 30 C 5.065360 8.541478 10.537159 2.591370 7.943177 31 C 6.460420 9.669535 11.671028 1.162161 9.259542 32 H 3.327392 4.965013 6.078270 10.930318 2.143555 33 H 2.933570 2.724074 4.167240 9.396902 2.156982 34 H 4.028051 3.299644 3.917461 11.056647 2.192848 35 H 2.780010 5.274980 7.146467 9.288652 2.819927 36 H 4.054170 5.497250 6.953033 11.040734 2.762291 37 H 3.255135 6.380648 7.964465 10.132059 3.498181 38 H 3.766208 1.930984 4.058660 9.666921 1.931952 39 H 5.256058 3.570951 4.960736 11.487518 2.702550 40 H 7.574561 6.040993 5.716748 15.035912 4.728049 41 H 7.565562 5.318574 5.838660 13.959575 4.710726 42 H 6.380671 3.225917 2.149914 12.836920 3.995618 43 H 3.356150 7.313424 8.666341 7.746476 5.822588 44 H 7.089672 2.102282 2.147706 11.843229 4.950946 45 H 4.102167 8.280616 9.917507 5.632799 7.118682 46 H 2.439081 5.712884 7.872873 5.655987 4.790405 47 H 5.839858 9.664672 11.451615 3.487854 8.898691 48 H 4.837953 7.600688 9.756019 3.493114 7.194613 11 12 13 14 15 11 C 0.000000 12 C 2.544070 0.000000 13 C 2.522325 2.527574 0.000000 14 C 1.529510 3.898498 3.074161 0.000000 15 C 1.504049 2.895943 3.866452 2.484026 0.000000 16 C 3.161161 3.095371 1.394572 3.839397 4.483242 17 C 3.559935 3.642024 1.396089 3.617899 4.908779 18 C 3.670288 4.422151 5.896734 4.272764 2.218011 19 C 4.438036 4.399515 2.449858 4.856798 5.819677 20 C 4.734103 4.806576 2.440355 4.676226 6.160457 21 C 4.890681 2.532231 3.596578 6.104849 5.421369 22 C 3.911307 4.560414 6.181581 4.754452 2.436696 23 C 5.066591 5.087606 2.796926 5.185964 6.520395 24 C 4.932936 5.536498 7.029466 5.321325 3.579914 25 C 5.633346 3.472279 4.210159 6.555648 6.139809 26 C 6.163600 6.681344 8.326766 6.592996 4.726851 27 C 5.207364 5.772412 7.034343 5.364457 4.112947 28 C 7.352678 7.803301 9.426538 7.665697 5.972681 29 C 6.568619 7.038005 8.302296 6.634008 5.497992 30 C 7.532598 7.964618 9.421676 7.689218 6.300921 31 C 8.906698 9.285087 10.719539 8.994621 7.711638 32 H 1.094940 2.821558 2.625033 2.153542 2.108741 33 H 2.799069 1.093229 3.462232 4.138193 2.571687 34 H 2.758751 1.090165 2.832899 4.230073 3.102798 35 H 2.161129 4.167664 3.546200 1.090863 2.735158 36 H 2.170886 4.236722 2.702655 1.093063 3.439569 37 H 2.163954 4.699021 4.014402 1.093095 2.718788 38 H 3.217271 2.403770 2.737495 3.768961 3.740207 39 H 3.742889 3.874351 2.127755 3.614957 4.931695 40 H 5.151522 5.082546 3.426013 5.639319 6.461180 41 H 5.616594 5.716614 3.426100 5.377841 7.018624 42 H 5.077188 2.872948 3.899917 6.379275 5.601956 43 H 4.946406 5.437805 7.182877 5.796419 3.497013 44 H 6.482388 4.455125 5.009936 7.271650 6.979374 45 H 6.351947 6.867382 8.598841 6.899017 4.858233 46 H 4.548867 5.162526 6.181903 4.603715 3.699677 47 H 8.294479 8.711603 10.413721 8.640820 6.871680 48 H 7.031138 7.464824 8.548666 6.964571 6.128714 16 17 18 19 20 16 C 0.000000 17 C 2.370343 0.000000 18 C 6.630018 6.807139 0.000000 19 C 1.384353 2.782150 7.988795 0.000000 20 C 2.756822 1.390785 8.141343 2.423649 0.000000 21 C 3.714055 4.289813 6.801901 4.473309 4.969015 22 C 6.646045 7.284029 1.372714 7.997419 8.548276 23 C 2.368036 2.386063 8.637634 1.386778 1.385788 24 C 7.901133 7.784263 1.469621 9.252431 9.152967 25 C 4.857265 4.331924 7.234556 5.525244 5.056208 26 C 9.116031 9.143941 2.510188 10.481095 10.508870 27 C 8.092736 7.557007 2.478437 9.395184 8.929632 28 C 10.308069 10.134538 3.778559 11.665884 11.512732 29 C 9.411758 8.723286 3.757895 10.697062 10.085518 30 C 10.446960 9.952383 4.270865 11.770345 11.326958 31 C 11.791112 11.168615 5.700052 13.100023 12.533461 32 H 2.737782 3.837121 4.307388 3.962373 4.801930 33 H 4.133893 4.488764 3.596813 5.465996 5.744813 34 H 2.891826 4.132172 4.747579 4.171616 5.127236 35 H 4.570642 3.837397 4.077646 5.591593 4.993725 36 H 3.384972 2.984991 5.338861 4.164761 3.833050 37 H 4.554705 4.616671 4.296636 5.514148 5.563862 38 H 4.020423 2.915089 4.909134 5.077885 4.233893 39 H 3.349623 1.084260 6.596177 3.866312 2.150518 40 H 2.152654 3.865451 8.640581 1.083349 3.409535 41 H 3.840790 2.165730 8.911854 3.398759 1.084068 42 H 3.636472 4.776500 7.073123 4.322441 5.334348 43 H 7.563766 8.323322 2.218190 8.904232 9.574088 44 H 5.745758 4.883409 7.942904 6.308295 5.513213 45 H 9.243466 9.539188 2.743494 10.610444 10.877725 46 H 7.323735 6.591811 2.662061 8.581851 7.953699 47 H 11.242797 11.167105 4.655847 12.609163 12.543842 48 H 9.748661 8.802674 4.626058 10.979446 10.132084 21 22 23 24 25 21 C 0.000000 22 C 6.856355 0.000000 23 C 5.027640 8.836912 0.000000 24 C 7.787750 2.539022 9.789181 0.000000 25 C 2.085871 7.651110 5.589584 7.918749 0.000000 26 C 8.850032 3.031474 11.092266 1.401948 9.054162 27 C 7.922277 3.772105 9.741116 1.401708 7.695949 28 C 9.879090 4.413732 12.193394 2.423487 9.868559 29 C 9.054522 4.954648 10.973464 2.423469 8.634336 30 C 9.976898 5.219013 12.145593 2.801486 9.682246 31 C 11.199666 6.624710 13.414750 4.230694 10.753654 32 H 4.928838 4.214710 4.827513 5.685242 6.023689 33 H 3.209984 3.808579 6.128244 4.610923 3.867963 34 H 2.647166 4.569102 5.117053 6.005719 4.132759 35 H 6.379209 4.855137 5.742267 4.875440 6.502463 36 H 6.126818 5.779700 4.328678 6.383296 6.555230 37 H 6.988739 4.638458 5.938308 5.353113 7.576465 38 H 3.680386 5.649600 5.132367 5.590300 3.149044 39 H 4.686983 7.264632 3.374535 7.403887 4.290528 40 H 4.976575 8.498104 2.161357 9.968147 6.265621 41 H 5.762254 9.422097 2.143131 9.827683 5.532795 42 H 1.081281 6.920634 5.115573 8.175916 3.145654 43 H 7.592000 1.080554 9.807551 2.948196 8.455207 44 H 3.131130 8.473765 6.178949 8.486093 1.081272 45 H 9.022706 2.736576 11.339220 2.163146 9.453960 46 H 7.297194 4.030847 8.830582 2.144411 6.963576 47 H 10.744633 5.077059 13.186583 3.407527 10.794032 48 H 9.365597 5.896126 11.123999 3.407529 8.715468 26 27 28 29 30 26 C 0.000000 27 C 2.413210 0.000000 28 C 1.384481 2.787591 0.000000 29 C 2.786844 1.385426 2.424360 0.000000 30 C 2.411281 2.411656 1.401778 1.400733 0.000000 31 C 3.717390 3.719243 2.451995 2.453297 1.429209 32 H 6.806874 6.131861 8.072549 7.510132 8.385980 33 H 5.705388 4.895536 6.798194 6.132122 6.987281 34 H 7.042081 6.450393 8.256360 7.756467 8.577491 35 H 6.206735 4.665558 7.144812 5.849631 6.997219 36 H 7.673539 6.347572 8.729132 7.584634 8.695949 37 H 6.504381 5.548943 7.600938 6.797673 7.734470 38 H 6.921198 5.225194 7.768394 6.297847 7.502168 39 H 8.792869 6.997280 9.675460 8.071026 9.359635 40 H 11.137995 10.219617 12.371859 11.548931 12.566218 41 H 11.208301 9.474766 12.139529 10.552805 11.846610 42 H 9.170012 8.473241 10.280491 9.662322 10.509917 43 H 2.926103 4.317907 4.261168 5.318970 5.301109 44 H 9.620326 8.112568 10.322470 8.928136 10.009345 45 H 1.085253 3.402711 2.131524 3.871992 3.388629 46 H 3.390847 1.084408 3.871888 2.149932 3.399504 47 H 2.147821 3.872386 1.084815 3.406257 2.156619 48 H 3.871742 2.148507 3.406424 1.084913 2.155607 31 32 33 34 35 31 C 0.000000 32 H 9.786069 0.000000 33 H 8.302633 3.270061 0.000000 34 H 9.937664 2.608008 1.781063 0.000000 35 H 8.238735 3.058894 4.231569 4.727273 0.000000 36 H 9.973790 2.502368 4.707771 4.531866 1.776986 37 H 9.043368 2.480456 4.849492 4.873051 1.774877 38 H 8.666891 4.031664 2.576285 3.457203 3.462676 39 H 10.507142 4.290924 4.522638 4.588690 3.514684 40 H 13.922668 4.493040 6.143980 4.650456 6.467768 41 H 12.990181 5.778986 6.599592 6.129505 5.550957 42 H 11.779601 4.885558 3.598433 2.547913 6.811003 43 H 6.636323 5.149242 4.649229 5.349906 5.912377 44 H 10.982849 6.956294 4.760350 5.184818 7.099941 45 H 4.581565 6.840652 5.914581 7.064761 6.672552 46 H 4.600264 5.558243 4.402986 5.940747 3.807595 47 H 2.671549 8.953108 7.690169 9.098838 8.164616 48 H 2.673886 8.038219 6.621183 8.280624 6.067732 36 37 38 39 40 36 H 0.000000 37 H 1.773583 0.000000 38 H 3.969323 4.804699 0.000000 39 H 3.117866 4.669889 2.431935 0.000000 40 H 4.977928 6.169203 6.054112 4.949566 0.000000 41 H 4.493016 6.262633 4.787031 2.503781 4.296844 42 H 6.390338 7.161007 4.508706 5.348491 4.604011 43 H 6.817294 5.601742 6.642799 8.325515 9.336513 44 H 7.238446 8.323545 3.674424 4.678302 7.082821 45 H 7.986047 6.715707 7.451258 9.300103 11.178265 46 H 5.513379 4.935745 4.310801 5.976054 9.458826 47 H 9.716205 8.514984 8.800396 10.734352 13.277299 48 H 7.829199 7.211595 6.382541 8.044289 11.889350 41 42 43 44 45 41 H 0.000000 42 H 6.216601 0.000000 43 H 10.467168 7.584414 0.000000 44 H 5.801135 4.162203 9.279743 0.000000 45 H 11.648279 9.219645 2.267593 10.102855 0.000000 46 H 8.453041 7.912618 4.783758 7.355643 4.293668 47 H 13.191986 11.098971 4.714313 11.254869 2.456548 48 H 10.495226 10.063783 6.340260 8.888858 4.956861 46 47 48 46 H 0.000000 47 H 4.956697 0.000000 48 H 2.484910 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758076 0.0628099 0.0598186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1943248404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= -0.000016 0.000053 0.000003 Rot= 1.000000 -0.000007 -0.000002 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 489. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1635 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3495 3070. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036881 A.U. after 7 cycles NFock= 7 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 0.000011815 -0.000008734 0.000028878 2 9 0.000000264 -0.000004335 0.000008010 3 9 0.000011638 0.000001922 -0.000000252 4 8 -0.000026442 0.000011914 0.000010185 5 7 0.000009237 -0.000016338 -0.000020373 6 7 -0.000015929 -0.000000958 -0.000007817 7 7 0.000000136 -0.000012259 0.000005841 8 7 -0.000006696 0.000009056 0.000019982 9 7 0.000012200 0.000007972 -0.000002835 10 6 0.000008495 0.000022351 -0.000022205 11 6 0.000003878 -0.000016563 0.000013804 12 6 -0.000000504 0.000006612 0.000009542 13 6 0.000003928 -0.000007472 0.000034430 14 6 0.000000305 0.000006842 0.000005479 15 6 0.000004098 0.000007581 -0.000036147 16 6 0.000005579 0.000008781 -0.000027963 17 6 -0.000015533 -0.000001856 -0.000016226 18 6 0.000019687 0.000001242 0.000010121 19 6 0.000000196 -0.000002051 -0.000000520 20 6 0.000023741 0.000007157 -0.000003593 21 6 -0.000015675 0.000019552 0.000003586 22 6 -0.000014003 -0.000000963 -0.000010053 23 6 -0.000025021 -0.000007167 0.000009691 24 6 -0.000008389 0.000000278 0.000001208 25 6 0.000009085 -0.000010216 -0.000008878 26 6 -0.000008584 -0.000004443 0.000008944 27 6 0.000005310 -0.000002733 -0.000001886 28 6 0.000017882 0.000004332 -0.000003034 29 6 -0.000006825 0.000004312 -0.000010689 30 6 0.000002544 0.000001801 0.000007786 31 6 -0.000017930 -0.000010921 0.000004104 32 1 -0.000003312 0.000004241 -0.000004514 33 1 -0.000002140 0.000000382 -0.000000495 34 1 0.000006047 -0.000002449 -0.000002131 35 1 0.000000855 -0.000000986 -0.000002944 36 1 0.000000461 0.000000803 0.000000186 37 1 0.000000972 0.000001132 -0.000000372 38 1 0.000010195 -0.000008432 0.000005531 39 1 -0.000000462 0.000001325 0.000000108 40 1 -0.000000336 -0.000000160 0.000000005 41 1 -0.000001948 0.000000506 -0.000000594 42 1 0.000002802 -0.000011822 -0.000004664 43 1 -0.000001772 -0.000003428 -0.000000161 44 1 0.000000041 -0.000000482 0.000002865 45 1 0.000001344 0.000003472 -0.000005185 46 1 0.000000342 0.000000816 0.000001784 47 1 -0.000002428 0.000000031 -0.000001562 48 1 0.000000854 0.000000355 0.000003023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036147 RMS 0.000010222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028066 RMS 0.000005359 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= -5.52D-08 DEPred=-6.15D-08 R= 8.98D-01 Trust test= 8.98D-01 RLast= 2.04D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00217 0.00369 0.00470 0.00674 0.00752 Eigenvalues --- 0.00962 0.01122 0.01281 0.01495 0.01620 Eigenvalues --- 0.01706 0.01734 0.01795 0.01947 0.02034 Eigenvalues --- 0.02071 0.02078 0.02138 0.02144 0.02175 Eigenvalues --- 0.02179 0.02181 0.02182 0.02197 0.02212 Eigenvalues --- 0.02217 0.02235 0.02243 0.02269 0.02272 Eigenvalues --- 0.02282 0.02391 0.02458 0.02519 0.02543 Eigenvalues --- 0.02745 0.02899 0.03881 0.04862 0.04921 Eigenvalues --- 0.05405 0.05627 0.05710 0.05859 0.05902 Eigenvalues --- 0.06729 0.07860 0.08082 0.09368 0.12796 Eigenvalues --- 0.14729 0.15786 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16004 Eigenvalues --- 0.16006 0.16029 0.16079 0.16410 0.16860 Eigenvalues --- 0.17796 0.18865 0.19998 0.21964 0.22333 Eigenvalues --- 0.22559 0.23200 0.23349 0.23592 0.24158 Eigenvalues --- 0.24361 0.24629 0.24800 0.24938 0.24993 Eigenvalues --- 0.25005 0.25160 0.25764 0.25830 0.26651 Eigenvalues --- 0.27173 0.27849 0.28930 0.29544 0.30554 Eigenvalues --- 0.31851 0.33081 0.33276 0.34416 0.34436 Eigenvalues --- 0.34477 0.34542 0.34742 0.34836 0.35318 Eigenvalues --- 0.35324 0.35400 0.35408 0.35473 0.35514 Eigenvalues --- 0.35542 0.35619 0.35841 0.35898 0.36068 Eigenvalues --- 0.36141 0.41046 0.41683 0.42290 0.42498 Eigenvalues --- 0.42910 0.43424 0.45257 0.45477 0.46427 Eigenvalues --- 0.46730 0.46919 0.47553 0.47614 0.47737 Eigenvalues --- 0.48156 0.48764 0.49072 0.50060 0.52228 Eigenvalues --- 0.53428 0.54691 0.55776 0.56889 0.60646 Eigenvalues --- 0.63533 0.65284 1.26334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.04281909D-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: 1.41993 -0.19968 -0.20239 -0.05127 0.03341 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045768 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30512 0.00002 0.00003 0.00007 0.00010 3.30522 R2 3.23573 -0.00001 -0.00001 -0.00001 -0.00003 3.23570 R3 2.55523 0.00001 -0.00000 0.00002 0.00002 2.55525 R4 2.52739 -0.00001 -0.00001 -0.00003 -0.00004 2.52735 R5 2.64981 -0.00002 -0.00001 -0.00004 -0.00004 2.64977 R6 1.84490 -0.00001 0.00001 -0.00002 -0.00001 1.84489 R7 2.54921 -0.00001 -0.00002 -0.00001 -0.00003 2.54918 R8 2.73437 -0.00002 0.00001 -0.00004 -0.00003 2.73434 R9 2.53642 0.00001 0.00001 0.00002 0.00003 2.53645 R10 2.45031 -0.00001 0.00001 -0.00002 -0.00001 2.45030 R11 2.59957 0.00001 0.00002 0.00002 0.00004 2.59960 R12 2.50039 -0.00000 0.00000 -0.00000 -0.00000 2.50039 R13 2.49727 -0.00000 0.00000 -0.00001 -0.00000 2.49727 R14 2.55468 0.00002 0.00001 0.00002 0.00003 2.55471 R15 2.19617 0.00001 0.00001 0.00001 0.00001 2.19618 R16 2.94856 0.00001 0.00001 0.00004 0.00005 2.94861 R17 2.92087 -0.00001 0.00003 -0.00005 -0.00001 2.92085 R18 2.89764 -0.00000 0.00003 -0.00002 0.00001 2.89765 R19 2.89035 -0.00001 0.00000 -0.00002 -0.00002 2.89033 R20 2.84224 -0.00000 0.00000 -0.00001 -0.00001 2.84223 R21 2.06914 -0.00000 -0.00002 0.00001 -0.00001 2.06912 R22 2.06590 -0.00000 -0.00000 -0.00000 -0.00000 2.06590 R23 2.06011 -0.00000 -0.00001 -0.00000 -0.00001 2.06010 R24 2.63536 -0.00001 0.00001 -0.00004 -0.00003 2.63533 R25 2.63822 0.00001 0.00002 0.00002 0.00004 2.63827 R26 2.06143 0.00000 0.00000 0.00000 0.00001 2.06144 R27 2.06559 -0.00000 -0.00001 -0.00000 -0.00001 2.06558 R28 2.06565 -0.00000 -0.00001 0.00000 -0.00001 2.06565 R29 2.61605 0.00000 -0.00001 0.00001 -0.00000 2.61605 R30 2.62820 -0.00001 -0.00001 -0.00002 -0.00003 2.62817 R31 2.04895 -0.00000 -0.00000 0.00000 -0.00000 2.04895 R32 2.59405 -0.00000 -0.00000 -0.00001 -0.00001 2.59404 R33 2.77718 -0.00000 0.00001 -0.00001 -0.00000 2.77718 R34 2.62063 -0.00000 0.00001 -0.00000 0.00001 2.62064 R35 2.04723 0.00000 0.00001 -0.00000 0.00000 2.04724 R36 2.61876 0.00001 0.00001 0.00002 0.00003 2.61879 R37 2.04859 0.00000 0.00001 0.00000 0.00001 2.04860 R38 2.04333 -0.00000 -0.00001 0.00000 -0.00001 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 0.00000 2.04195 R40 2.64930 0.00000 0.00002 -0.00000 0.00001 2.64931 R41 2.64885 0.00000 0.00003 -0.00001 0.00003 2.64887 R42 2.04331 -0.00000 -0.00001 0.00000 -0.00000 2.04330 R43 2.61629 0.00001 -0.00000 0.00002 0.00001 2.61630 R44 2.05083 -0.00001 -0.00001 -0.00001 -0.00002 2.05081 R45 2.61807 -0.00000 -0.00002 -0.00000 -0.00002 2.61806 R46 2.04923 -0.00000 -0.00001 0.00000 -0.00001 2.04922 R47 2.64898 -0.00000 0.00002 -0.00001 0.00001 2.64898 R48 2.05000 -0.00000 0.00000 -0.00001 -0.00001 2.05000 R49 2.64700 0.00001 0.00002 0.00000 0.00002 2.64702 R50 2.05019 -0.00000 0.00000 -0.00001 -0.00000 2.05018 R51 2.70081 -0.00001 -0.00003 -0.00000 -0.00003 2.70078 A1 1.56189 -0.00001 -0.00001 -0.00002 -0.00003 1.56186 A2 1.87232 0.00000 -0.00004 0.00006 0.00002 1.87234 A3 2.09657 -0.00001 0.00004 -0.00003 0.00001 2.09658 A4 1.90991 0.00000 -0.00000 -0.00000 -0.00001 1.90990 A5 2.27573 0.00001 -0.00002 0.00004 0.00001 2.27574 A6 1.95765 -0.00000 -0.00001 0.00000 -0.00001 1.95764 A7 1.79196 -0.00000 -0.00001 0.00002 0.00001 1.79196 A8 1.78999 -0.00001 -0.00004 0.00001 -0.00002 1.78996 A9 1.87343 0.00001 -0.00003 0.00008 0.00005 1.87348 A10 1.90495 -0.00001 0.00006 -0.00002 0.00004 1.90498 A11 1.93269 -0.00000 0.00002 -0.00001 0.00000 1.93270 A12 1.91963 0.00000 -0.00004 -0.00000 -0.00004 1.91959 A13 1.90649 -0.00000 -0.00002 -0.00003 -0.00005 1.90645 A14 1.92596 0.00000 0.00001 -0.00001 -0.00000 1.92596 A15 1.93886 0.00000 0.00001 0.00000 0.00001 1.93887 A16 1.96728 0.00000 -0.00000 0.00001 0.00001 1.96728 A17 1.85600 -0.00000 -0.00003 -0.00003 -0.00006 1.85594 A18 1.91876 -0.00001 -0.00001 -0.00002 -0.00003 1.91873 A19 1.90525 0.00000 0.00001 0.00001 0.00002 1.90526 A20 1.87473 0.00000 0.00002 0.00004 0.00005 1.87478 A21 1.94481 -0.00003 0.00005 -0.00011 -0.00007 1.94474 A22 1.89476 0.00001 0.00002 -0.00000 0.00001 1.89477 A23 1.87834 0.00001 -0.00004 0.00009 0.00005 1.87839 A24 1.89244 0.00001 0.00003 -0.00002 0.00001 1.89245 A25 1.94475 0.00001 -0.00003 0.00003 0.00000 1.94475 A26 1.90798 -0.00000 -0.00002 0.00001 -0.00000 1.90798 A27 2.14899 0.00001 0.00001 0.00004 0.00005 2.14903 A28 2.10454 -0.00001 0.00000 -0.00002 -0.00002 2.10452 A29 2.02964 -0.00001 -0.00001 -0.00001 -0.00002 2.02961 A30 1.91979 0.00000 0.00004 -0.00001 0.00003 1.91982 A31 1.93101 -0.00000 -0.00001 0.00000 -0.00001 1.93100 A32 1.92139 -0.00000 -0.00002 -0.00001 -0.00003 1.92136 A33 1.90086 -0.00000 -0.00000 0.00001 0.00001 1.90087 A34 1.89750 -0.00000 0.00000 -0.00000 -0.00000 1.89750 A35 1.89267 0.00000 -0.00000 0.00001 0.00000 1.89267 A36 1.98249 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.11090 -0.00001 -0.00000 -0.00002 -0.00002 2.11088 A38 2.18958 0.00000 -0.00000 0.00001 0.00001 2.18959 A39 2.08238 0.00000 0.00001 -0.00001 -0.00000 2.08238 A40 2.04240 -0.00001 -0.00002 -0.00001 -0.00002 2.04237 A41 2.15841 0.00001 0.00001 0.00002 0.00003 2.15844 A42 2.13360 0.00000 0.00001 0.00000 0.00001 2.13361 A43 2.05253 -0.00000 0.00001 -0.00002 -0.00001 2.05252 A44 2.09702 -0.00000 -0.00002 0.00002 0.00000 2.09702 A45 2.00012 -0.00000 0.00000 -0.00001 -0.00001 2.00012 A46 2.07442 0.00000 0.00003 -0.00001 0.00001 2.07443 A47 2.20863 0.00000 -0.00003 0.00002 -0.00000 2.20862 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11146 -0.00000 0.00000 0.00000 0.00001 2.11146 A50 2.12241 -0.00000 -0.00001 -0.00000 -0.00001 2.12240 A51 2.06801 0.00000 -0.00000 0.00001 0.00001 2.06802 A52 2.12266 0.00000 0.00000 0.00001 0.00001 2.12267 A53 2.09252 -0.00000 0.00000 -0.00002 -0.00002 2.09249 A54 1.92863 0.00000 0.00002 -0.00001 0.00001 1.92864 A55 2.14377 -0.00001 -0.00003 -0.00005 -0.00008 2.14369 A56 2.21076 0.00001 0.00001 0.00006 0.00007 2.21083 A57 1.92260 0.00001 0.00001 0.00003 0.00004 1.92264 A58 2.10845 -0.00001 -0.00002 -0.00002 -0.00004 2.10841 A59 2.25212 -0.00000 0.00000 -0.00001 -0.00001 2.25212 A60 2.06961 0.00001 0.00000 0.00002 0.00003 2.06963 A61 2.08620 -0.00000 -0.00000 0.00000 -0.00000 2.08620 A62 2.12738 -0.00001 -0.00000 -0.00002 -0.00003 2.12736 A63 2.12707 0.00000 -0.00003 0.00002 -0.00001 2.12705 A64 2.08269 -0.00000 0.00002 -0.00002 0.00000 2.08269 A65 2.07343 -0.00000 0.00001 -0.00000 0.00001 2.07344 A66 2.00425 0.00001 0.00003 -0.00002 0.00001 2.00426 A67 2.12248 -0.00000 -0.00003 0.00001 -0.00001 2.12247 A68 2.15644 -0.00000 -0.00000 0.00001 0.00000 2.15644 A69 2.10936 -0.00000 -0.00001 0.00000 -0.00000 2.10935 A70 2.09991 0.00000 0.00002 0.00000 0.00002 2.09992 A71 2.07389 -0.00000 -0.00001 -0.00000 -0.00001 2.07388 A72 2.10844 0.00000 0.00000 0.00000 0.00001 2.10845 A73 2.07091 -0.00000 0.00001 -0.00003 -0.00002 2.07089 A74 2.10384 -0.00000 -0.00001 0.00002 0.00001 2.10385 A75 2.09195 -0.00000 -0.00002 -0.00000 -0.00002 2.09193 A76 2.10118 0.00000 -0.00001 0.00001 0.00001 2.10119 A77 2.09005 0.00000 0.00003 -0.00001 0.00002 2.09006 A78 2.09262 -0.00000 -0.00002 0.00000 -0.00002 2.09259 A79 2.10077 0.00000 -0.00000 0.00001 0.00001 2.10079 A80 2.08980 0.00000 0.00002 -0.00002 0.00001 2.08980 A81 2.09057 0.00001 0.00003 -0.00000 0.00003 2.09060 A82 2.09475 -0.00000 -0.00002 -0.00001 -0.00002 2.09472 A83 2.09787 -0.00000 -0.00002 0.00001 -0.00001 2.09786 A84 3.14054 -0.00000 -0.00020 0.00008 -0.00012 3.14042 A85 3.14124 -0.00001 0.00008 -0.00032 -0.00024 3.14099 D1 0.00638 0.00000 -0.00003 0.00009 0.00007 0.00645 D2 3.12695 0.00000 -0.00001 0.00003 0.00002 3.12696 D3 -0.00469 -0.00000 0.00002 -0.00006 -0.00004 -0.00473 D4 3.13192 0.00000 0.00006 0.00001 0.00007 3.13199 D5 -2.79311 0.00000 -0.00024 0.00031 0.00007 -2.79304 D6 -0.71316 0.00001 -0.00028 0.00035 0.00007 -0.71309 D7 1.41038 0.00001 -0.00021 0.00031 0.00010 1.41048 D8 3.10088 0.00000 0.00021 0.00011 0.00033 3.10121 D9 0.00209 0.00000 -0.00009 0.00012 0.00003 0.00212 D10 -0.99626 0.00000 0.00009 0.00002 0.00011 -0.99615 D11 1.08666 -0.00000 0.00016 -0.00007 0.00009 1.08676 D12 -3.13323 0.00000 0.00012 -0.00001 0.00012 -3.13311 D13 2.09232 0.00000 0.00046 0.00001 0.00048 2.09280 D14 -2.10794 -0.00000 0.00054 -0.00008 0.00046 -2.10748 D15 -0.04465 0.00000 0.00050 -0.00002 0.00048 -0.04416 D16 -0.00742 -0.00000 0.00013 -0.00020 -0.00007 -0.00749 D17 3.14084 -0.00000 0.00002 -0.00014 -0.00012 3.14072 D18 -3.10039 -0.00000 -0.00022 -0.00019 -0.00041 -3.10080 D19 0.04786 -0.00000 -0.00032 -0.00013 -0.00045 0.04740 D20 -0.00615 -0.00000 0.00003 -0.00010 -0.00007 -0.00622 D21 -3.12560 -0.00000 0.00002 -0.00004 -0.00002 -3.12562 D22 0.00245 0.00000 -0.00002 0.00006 0.00004 0.00249 D23 -3.13351 0.00000 -0.00002 0.00004 0.00002 -3.13349 D24 0.00388 0.00000 0.00003 -0.00001 0.00002 0.00390 D25 3.14006 -0.00000 0.00006 -0.00007 -0.00001 3.14005 D26 0.00906 0.00000 -0.00010 0.00018 0.00008 0.00913 D27 -3.13951 0.00000 0.00001 0.00012 0.00013 -3.13939 D28 -0.00815 -0.00000 0.00004 -0.00010 -0.00006 -0.00821 D29 3.13897 -0.00000 0.00001 -0.00004 -0.00003 3.13894 D30 -0.90348 -0.00000 -0.00014 0.00001 -0.00013 -0.90362 D31 1.25885 -0.00000 -0.00014 -0.00002 -0.00016 1.25869 D32 -2.97458 -0.00000 -0.00014 0.00001 -0.00013 -2.97471 D33 -2.97398 0.00000 -0.00017 -0.00002 -0.00019 -2.97416 D34 -0.81164 -0.00000 -0.00017 -0.00004 -0.00021 -0.81185 D35 1.23811 0.00000 -0.00017 -0.00001 -0.00018 1.23793 D36 1.19296 -0.00000 -0.00014 0.00002 -0.00013 1.19283 D37 -2.92790 -0.00000 -0.00015 -0.00000 -0.00015 -2.92804 D38 -0.87814 -0.00000 -0.00015 0.00003 -0.00012 -0.87826 D39 1.17348 -0.00001 0.00011 -0.00010 0.00001 1.17348 D40 -0.91082 -0.00000 0.00005 -0.00002 0.00002 -0.91080 D41 -3.01143 -0.00000 0.00007 -0.00005 0.00002 -3.01140 D42 -3.05869 -0.00000 0.00008 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-0.00005 -3.11791 D61 1.06446 -0.00000 0.00000 -0.00008 -0.00008 1.06438 D62 -1.02725 -0.00000 0.00003 -0.00008 -0.00006 -1.02731 D63 1.93129 0.00000 -0.00011 0.00013 0.00001 1.93131 D64 -1.23396 -0.00000 -0.00010 0.00006 -0.00004 -1.23400 D65 -2.17849 0.00000 -0.00010 0.00012 0.00001 -2.17848 D66 0.93944 0.00000 -0.00009 0.00005 -0.00004 0.93940 D67 -0.10737 0.00000 -0.00008 0.00013 0.00005 -0.10732 D68 3.01057 0.00000 -0.00007 0.00007 -0.00000 3.01056 D69 0.00172 -0.00000 -0.00001 0.00002 0.00002 0.00173 D70 -3.13963 0.00000 -0.00000 0.00006 0.00006 -3.13957 D71 3.13644 -0.00000 0.00001 -0.00005 -0.00003 3.13640 D72 -0.00491 0.00000 0.00001 -0.00000 0.00001 -0.00490 D73 3.13873 -0.00000 0.00002 -0.00006 -0.00004 3.13869 D74 0.00610 -0.00000 0.00001 -0.00006 -0.00005 0.00605 D75 0.00382 0.00000 0.00000 0.00001 0.00001 0.00383 D76 -3.12880 -0.00000 -0.00001 0.00000 -0.00000 -3.12881 D77 -3.13909 0.00000 -0.00001 0.00004 0.00003 -3.13906 D78 0.00273 0.00000 -0.00001 0.00004 0.00003 0.00276 D79 0.00227 -0.00000 -0.00002 0.00000 -0.00002 0.00225 D80 -3.13910 -0.00000 -0.00001 0.00000 -0.00001 -3.13911 D81 -0.00023 -0.00000 -0.00001 -0.00001 -0.00002 -0.00025 D82 -3.14124 -0.00000 0.00001 -0.00001 0.00000 -3.14124 D83 3.13217 -0.00000 -0.00001 -0.00000 -0.00001 3.13216 D84 -0.00884 0.00000 0.00001 0.00000 0.00002 -0.00883 D85 0.00240 0.00000 -0.00000 0.00001 0.00001 0.00241 D86 -3.13368 -0.00000 -0.00005 -0.00006 -0.00011 -3.13380 D87 3.13785 0.00000 -0.00000 0.00004 0.00003 3.13788 D88 0.00177 -0.00000 -0.00005 -0.00004 -0.00009 0.00168 D89 -3.03154 -0.00000 -0.00040 -0.00022 -0.00061 -3.03215 D90 0.11094 -0.00000 -0.00041 -0.00023 -0.00064 0.11030 D91 0.11643 -0.00000 -0.00039 -0.00024 -0.00064 0.11580 D92 -3.02427 -0.00000 -0.00041 -0.00026 -0.00067 -3.02494 D93 3.14143 -0.00000 -0.00002 0.00000 -0.00002 3.14142 D94 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D95 -0.00038 -0.00000 -0.00002 0.00000 -0.00002 -0.00041 D96 -3.14013 0.00000 -0.00000 -0.00000 -0.00001 -3.14013 D97 3.14080 0.00000 0.00003 0.00000 0.00003 3.14083 D98 -0.00266 0.00000 0.00001 0.00001 0.00002 -0.00265 D99 -0.00136 0.00000 0.00001 -0.00000 0.00001 -0.00135 D100 3.13836 -0.00000 -0.00001 0.00000 -0.00001 3.13835 D101 -3.13542 -0.00000 -0.00004 -0.00002 -0.00005 -3.13547 D102 0.01516 -0.00000 -0.00008 -0.00004 -0.00011 0.01504 D103 0.00529 -0.00000 -0.00002 -0.00000 -0.00002 0.00527 D104 -3.12732 -0.00000 -0.00006 -0.00002 -0.00008 -3.12740 D105 3.13633 0.00000 0.00003 0.00001 0.00005 3.13638 D106 -0.00331 0.00000 0.00004 0.00002 0.00006 -0.00325 D107 -0.00440 0.00000 0.00002 -0.00000 0.00002 -0.00439 D108 3.13914 0.00000 0.00002 0.00001 0.00003 3.13917 D109 -0.00257 -0.00000 0.00001 -0.00000 0.00001 -0.00256 D110 -3.13998 -0.00000 -0.00001 0.00000 -0.00001 -3.13999 D111 3.13017 0.00000 0.00005 0.00002 0.00007 3.13024 D112 -0.00724 0.00000 0.00003 0.00002 0.00005 -0.00719 D113 0.00081 0.00000 -0.00001 0.00001 0.00001 0.00082 D114 -3.13960 -0.00000 -0.00000 -0.00000 -0.00001 -3.13961 D115 3.14041 0.00000 -0.00001 0.00000 -0.00001 3.14041 D116 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 D117 -0.00111 0.00000 0.00000 0.00001 0.00002 -0.00110 D118 -3.14093 0.00000 -0.00001 0.00002 0.00001 -3.14091 D119 3.13633 0.00000 0.00002 0.00001 0.00003 3.13636 D120 -0.00349 0.00000 0.00001 0.00002 0.00003 -0.00346 D121 0.00199 -0.00000 -0.00001 -0.00002 -0.00002 0.00197 D122 -3.14139 -0.00000 0.00000 -0.00002 -0.00002 -3.14141 D123 -3.14078 -0.00000 -0.00001 -0.00000 -0.00001 -3.14079 D124 -0.00097 -0.00000 0.00000 -0.00001 -0.00001 -0.00098 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002787 0.000006 NO RMS Displacement 0.000458 0.000004 NO Predicted change in Energy=-2.463367D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740267 -1.725304 2.572448 2 9 0 -3.563148 -1.071101 1.753761 3 9 0 -7.003884 -1.084380 -1.411968 4 8 0 -0.860663 0.258557 -1.269229 5 7 0 -2.103944 2.031940 0.710498 6 7 0 1.542039 -1.033080 0.241459 7 7 0 -1.799997 2.729390 -0.403457 8 7 0 -3.483679 3.731002 0.711422 9 7 0 8.621205 0.985609 -1.665667 10 6 0 -1.547630 -0.220963 -0.144822 11 6 0 -0.889062 -1.576503 0.259472 12 6 0 -1.407481 0.799019 1.008013 13 6 0 -3.027152 -0.455962 -0.471952 14 6 0 -0.801278 -2.524395 -0.937675 15 6 0 0.471930 -1.400308 0.874939 16 6 0 -3.961826 -0.866955 0.477920 17 6 0 -3.505679 -0.270330 -1.770288 18 6 0 2.641132 -0.979276 1.066999 19 6 0 -5.299258 -1.084608 0.194490 20 6 0 -4.839398 -0.476739 -2.106185 21 6 0 -3.110810 2.639951 1.357125 22 6 0 2.392258 -1.321706 2.372807 23 6 0 -5.716508 -0.880666 -1.112214 24 6 0 3.933743 -0.568459 0.501167 25 6 0 -2.657041 3.736446 -0.358278 26 6 0 5.117991 -0.615021 1.250080 27 6 0 3.990245 -0.115357 -0.824099 28 6 0 6.323380 -0.216044 0.698116 29 6 0 5.191401 0.285224 -1.386362 30 6 0 6.367642 0.238514 -0.627181 31 6 0 7.610234 0.650420 -1.200671 32 1 0 -1.538603 -2.019287 1.021651 33 1 0 -0.346145 1.022991 1.144202 34 1 0 -1.815526 0.405901 1.939358 35 1 0 -0.137478 -2.107047 -1.696080 36 1 0 -1.789155 -2.680555 -1.378685 37 1 0 -0.406810 -3.493428 -0.621096 38 1 0 -1.037261 1.216796 -1.330048 39 1 0 -2.794441 0.037439 -2.528600 40 1 0 -5.988677 -1.401707 0.967667 41 1 0 -5.200000 -0.329838 -3.117916 42 1 0 -3.527685 2.261689 2.280322 43 1 0 3.074674 -1.353273 3.210011 44 1 0 -2.676395 4.498942 -1.124678 45 1 0 5.104795 -0.974089 2.274114 46 1 0 3.073208 -0.082465 -1.401929 47 1 0 7.235434 -0.256620 1.284057 48 1 0 5.226636 0.636449 -2.412243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429178 0.000000 3 F 8.732595 4.675540 0.000000 4 O 4.610549 4.267304 6.289913 0.000000 5 N 5.066881 3.584207 6.182696 2.934273 0.000000 6 N 2.560375 5.324606 8.704553 3.118250 4.786181 7 N 5.929018 4.712327 6.530113 2.781533 1.348969 8 N 7.146777 4.914568 6.331550 4.781324 2.188717 9 N 9.349858 12.821115 15.763648 9.517961 11.034934 10 C 3.857599 2.896492 5.667614 1.402196 2.473182 11 C 2.833145 3.104685 6.358218 2.388551 3.834088 12 C 3.665036 2.949643 6.381475 2.403526 1.446952 13 C 5.007299 2.370545 4.134360 2.416581 2.905196 14 C 3.916104 4.121143 6.385210 2.803262 5.017331 15 C 1.749046 4.142772 7.824164 3.020777 4.294472 16 C 5.218572 1.352180 3.587905 3.733165 3.451002 17 C 6.245348 3.614341 3.609502 2.743518 3.663279 18 C 2.536971 6.242849 9.959048 4.387796 5.631186 19 C 6.522350 2.333578 2.342318 4.862889 4.493237 20 C 7.387908 4.108681 2.352905 4.131766 4.659387 21 C 5.946702 3.759500 6.057602 4.199039 1.342230 22 C 1.712256 5.992736 10.132538 5.132558 5.850303 23 C 7.481985 3.589851 1.337418 4.990161 4.985597 24 C 3.978289 7.617416 11.115662 5.177315 6.577200 25 C 7.068350 5.328626 6.576144 4.019020 2.086514 26 C 4.705938 8.707691 12.419607 6.546324 7.710635 27 C 4.968985 8.038194 11.052396 4.885618 6.641160 28 C 6.079649 9.979426 13.521183 7.463656 8.722004 29 C 6.287049 9.399049 12.271977 6.053256 7.789088 30 C 6.764728 10.295851 13.459704 7.256791 8.762050 31 C 8.190051 11.684895 14.718240 8.480233 9.996320 32 H 2.772119 2.352409 6.055233 3.300955 4.102301 33 H 3.282272 3.886630 7.436430 2.583358 2.072663 34 H 3.387465 2.295685 6.353848 3.350896 2.058466 35 H 4.374528 4.970895 6.947956 2.510235 5.175889 36 H 4.787686 3.943299 5.453647 3.084227 5.164435 37 H 3.826326 4.633582 7.067557 3.834508 5.931535 38 H 5.200484 4.596134 6.395522 0.976273 2.442560 39 H 6.451520 4.489809 4.497194 2.318276 3.866081 40 H 6.925224 2.571076 2.606530 5.835812 5.191071 41 H 8.343521 5.192493 2.594916 4.753283 5.460799 42 H 5.847809 3.374317 6.075618 4.870816 2.131705 43 H 2.448336 6.801541 11.091091 6.176444 6.672729 44 H 8.005221 6.332229 7.069879 4.615045 3.127566 45 H 4.438742 8.684090 12.657783 7.047084 7.965364 46 H 4.892566 7.414647 10.126781 3.950854 5.977956 47 H 6.782638 10.839436 14.515919 8.504791 9.632780 48 H 7.110030 9.875810 12.391425 6.205199 8.089271 6 7 8 9 10 6 N 0.000000 7 N 5.073588 0.000000 8 N 6.940834 2.254100 0.000000 9 N 7.604395 10.641212 12.637877 0.000000 10 C 3.217888 2.972400 4.483243 10.352487 0.000000 11 C 2.491161 4.450842 5.925024 10.035724 1.560338 12 C 3.555820 2.423354 3.604870 10.380651 1.545650 13 C 4.660421 3.414245 4.374867 11.797767 1.533370 14 C 3.017535 5.374485 7.003198 10.081333 2.547834 15 C 1.296644 4.883682 6.481043 8.863293 2.551351 16 C 5.511446 4.287660 4.628645 12.898047 2.575550 17 C 5.487109 3.711589 4.708505 12.192195 2.545296 18 C 1.375651 5.969930 7.734756 6.862179 4.425977 19 C 6.841652 5.210466 5.172393 14.195960 3.864677 20 C 6.822293 4.734607 5.242324 13.546968 3.840326 21 C 6.031987 2.196788 1.321497 12.227603 3.589457 22 C 2.312751 6.457091 7.925698 7.773850 4.803416 23 C 7.385267 5.373444 5.438626 14.469254 4.330196 24 C 2.450219 6.676072 8.575997 5.392827 5.530236 25 C 6.382815 1.323151 1.351895 11.682260 4.115512 26 C 3.738920 7.859887 9.652295 4.830745 6.821403 27 C 2.823357 6.465016 8.544697 4.833854 5.580379 28 C 4.872094 8.710815 10.571554 3.508766 7.916019 29 C 4.207799 7.471257 9.567188 3.511710 6.871112 30 C 5.065366 8.541946 10.537450 2.591361 7.943256 31 C 6.460410 9.670062 11.671375 1.162168 9.259622 32 H 3.327410 4.964796 6.078272 10.930360 2.143528 33 H 2.933873 2.724102 4.167102 9.397347 2.156982 34 H 4.028246 3.299640 3.917506 11.057016 2.192837 35 H 2.779972 5.275032 7.146743 9.288701 2.819972 36 H 4.054121 5.497153 6.953274 11.040775 2.762308 37 H 3.255047 6.380580 7.964616 10.132026 3.498190 38 H 3.766213 1.930874 4.058791 9.667060 1.931939 39 H 5.255882 3.570959 4.961370 11.487412 2.702537 40 H 7.574625 6.040776 5.717112 15.036035 4.728074 41 H 7.565384 5.318570 5.839521 13.959410 4.710727 42 H 6.380796 3.225882 2.149945 12.837239 3.995685 43 H 3.356157 7.313529 8.666302 7.746393 5.822605 44 H 7.089765 2.102272 2.147721 11.843645 4.950932 45 H 4.102243 8.280175 9.916742 5.632711 7.118512 46 H 2.439031 5.714158 7.874106 5.656024 4.790787 47 H 5.839919 9.664521 11.451132 3.487745 8.898606 48 H 4.837946 7.601920 9.757209 3.493192 7.194931 11 12 13 14 15 11 C 0.000000 12 C 2.544048 0.000000 13 C 2.522305 2.527570 0.000000 14 C 1.529499 3.898496 3.074057 0.000000 15 C 1.504042 2.896020 3.866455 2.483990 0.000000 16 C 3.161180 3.095343 1.394556 3.839281 4.483334 17 C 3.559874 3.642101 1.396111 3.617712 4.908712 18 C 3.670292 4.422338 5.896750 4.272739 2.218015 19 C 4.438020 4.399523 2.449859 4.856605 5.819733 20 C 4.734023 4.806646 2.440366 4.675973 6.160380 21 C 4.890756 2.532240 3.596832 6.104959 5.421459 22 C 3.911287 4.560499 6.181599 4.754411 2.436687 23 C 5.066552 5.087673 2.796953 5.185730 6.520396 24 C 4.932953 5.536747 7.029487 5.321314 3.579921 25 C 5.633365 3.472265 4.210249 6.555737 6.139831 26 C 6.163639 6.681309 8.326707 6.593158 4.726869 27 C 5.207371 5.773055 7.034478 5.364239 4.112952 28 C 7.352725 7.803370 9.426508 7.665836 5.972705 29 C 6.568624 7.038626 8.302416 6.633813 5.497991 30 C 7.532608 7.964958 9.421706 7.689180 6.300914 31 C 8.906696 9.285448 10.719566 8.994562 7.711616 32 H 1.094933 2.821388 2.624998 2.153542 2.108768 33 H 2.799085 1.093226 3.462232 4.138274 2.571794 34 H 2.758674 1.090159 2.832889 4.229971 3.102874 35 H 2.161143 4.167763 3.546094 1.090866 2.735142 36 H 2.170865 4.236678 2.702520 1.093059 3.439529 37 H 2.163924 4.698983 4.014303 1.093093 2.718724 38 H 3.217306 2.403773 2.737538 3.769106 3.740168 39 H 3.742809 3.874441 2.127769 3.614794 4.931569 40 H 5.151521 5.082537 3.426013 5.639137 6.461272 41 H 5.616504 5.716713 3.426121 5.377572 7.018518 42 H 5.077192 2.872879 3.900150 6.379294 5.601985 43 H 4.946384 5.437910 7.182917 5.796364 3.497005 44 H 6.482397 4.455103 5.010006 7.271747 6.979367 45 H 6.352008 6.867071 8.598715 6.899329 4.858270 46 H 4.548844 5.163468 6.182131 4.603281 3.699660 47 H 8.294534 8.711518 10.413644 8.641044 6.871709 48 H 7.031143 7.465660 8.548866 6.964268 6.128717 16 17 18 19 20 16 C 0.000000 17 C 2.370331 0.000000 18 C 6.630135 6.807061 0.000000 19 C 1.384352 2.782145 7.988877 0.000000 20 C 2.756809 1.390769 8.141251 2.423650 0.000000 21 C 3.714246 4.290264 6.802044 4.473631 4.969536 22 C 6.646186 7.283975 1.372709 7.997544 8.548227 23 C 2.368041 2.386072 8.637640 1.386782 1.385805 24 C 7.901244 7.784176 1.469619 9.252502 9.152853 25 C 4.857262 4.332230 7.234644 5.525345 5.056559 26 C 9.116073 9.143802 2.510186 10.481120 10.508722 27 C 8.092935 7.556995 2.478450 9.395310 8.929555 28 C 10.308134 10.134414 3.778564 11.665923 11.512588 29 C 9.411941 8.723258 3.757900 10.697171 10.085418 30 C 10.447067 9.952290 4.270847 11.770401 11.326817 31 C 11.791211 11.168516 5.700018 13.100068 12.533307 32 H 2.737796 3.837078 4.307419 3.962367 4.801881 33 H 4.133882 4.488829 3.597062 5.466009 5.744870 34 H 2.891811 4.132237 4.747791 4.171640 5.127307 35 H 4.570530 3.837162 4.077640 5.591387 4.993410 36 H 3.384763 2.984793 5.338835 4.164462 3.832759 37 H 4.554595 4.616491 4.296577 5.513950 5.563608 38 H 4.020429 2.915209 4.909087 5.077923 4.233993 39 H 3.349609 1.084259 6.596020 3.866306 2.150504 40 H 2.152658 3.865448 8.640712 1.083352 3.409541 41 H 3.840782 2.165725 8.911713 3.398759 1.084073 42 H 3.636694 4.776928 7.073210 4.322832 5.334887 43 H 7.563938 8.323292 2.218183 8.904397 9.574068 44 H 5.745738 4.883695 7.942947 6.308380 5.513560 45 H 9.243453 9.539011 2.743500 10.610437 10.877562 46 H 7.323999 6.591868 2.662060 8.582018 7.953663 47 H 11.242820 11.166948 4.655852 12.609173 12.543674 48 H 9.748902 8.802708 4.626070 10.979597 10.132023 21 22 23 24 25 21 C 0.000000 22 C 6.856391 0.000000 23 C 5.028125 8.836966 0.000000 24 C 7.787958 2.539014 9.789169 0.000000 25 C 2.085861 7.651088 5.589855 7.918920 0.000000 26 C 8.849829 3.031425 11.092221 1.401956 9.053905 27 C 7.923032 3.772141 9.741138 1.401722 7.696739 28 C 9.879015 4.413705 12.193355 2.423499 9.868439 29 C 9.055283 4.954672 10.973465 2.423478 8.635156 30 C 9.977245 5.218992 12.145554 2.801470 9.682599 31 C 11.200059 6.624673 13.414697 4.230662 10.754074 32 H 4.928781 4.214725 4.827498 5.685277 6.023585 33 H 3.209870 3.808665 6.128305 4.611253 3.867883 34 H 2.647213 4.569239 5.117129 6.005986 4.132773 35 H 6.379401 4.855118 5.741993 4.875448 6.502640 36 H 6.126925 5.779652 4.328361 6.383288 6.555330 37 H 6.988799 4.638385 5.938065 5.353067 7.576522 38 H 3.680471 5.649489 5.132460 5.590293 3.149072 39 H 4.687431 7.264496 3.374544 7.403719 4.290901 40 H 4.976826 8.498288 2.161357 9.968267 6.265664 41 H 5.762843 9.422007 2.143136 9.827511 5.533255 42 H 1.081277 6.920621 5.116115 8.176065 3.145654 43 H 7.592050 1.080555 9.807643 2.948180 8.455204 44 H 3.131120 8.473699 6.179209 8.486215 1.081269 45 H 9.022102 2.736500 11.339160 2.163155 9.453292 46 H 7.298356 4.030886 8.830638 2.144408 6.964843 47 H 10.744311 5.077020 13.186522 3.407539 10.793651 48 H 9.366704 5.896165 11.124033 3.407541 8.716714 26 27 28 29 30 26 C 0.000000 27 C 2.413233 0.000000 28 C 1.384488 2.787614 0.000000 29 C 2.786872 1.385417 2.424396 0.000000 30 C 2.411276 2.411641 1.401782 1.400743 0.000000 31 C 3.717363 3.719212 2.451968 2.453284 1.429193 32 H 6.806937 6.131876 8.072616 7.510143 8.386001 33 H 5.705356 4.896359 6.798291 6.132901 6.987713 34 H 7.042091 6.450998 8.256469 7.757061 8.577841 35 H 6.206928 4.665328 7.144981 5.849431 6.997198 36 H 7.673689 6.347384 8.729269 7.584462 8.695922 37 H 6.504611 5.548574 7.601120 6.797339 7.734379 38 H 6.920964 5.225556 7.768237 6.298192 7.502243 39 H 8.792650 6.997187 9.675257 8.070921 9.359465 40 H 11.138075 10.219785 12.371952 11.549083 12.566323 41 H 11.208107 9.474609 12.139330 10.552620 11.846397 42 H 9.169764 8.473904 10.280370 9.662993 10.510199 43 H 2.926003 4.317956 4.261102 5.319008 5.301081 44 H 9.620007 8.113334 10.322287 8.928947 10.009663 45 H 1.085243 3.402730 2.131514 3.872010 3.388613 46 H 3.390856 1.084402 3.871905 2.149925 3.399494 47 H 2.147829 3.872406 1.084812 3.406289 2.156629 48 H 3.871768 2.148505 3.406454 1.084911 2.155620 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.303084 3.269928 0.000000 34 H 9.938033 2.607760 1.781053 0.000000 35 H 8.238695 3.058908 4.231771 4.727279 0.000000 36 H 9.973746 2.502332 4.707812 4.531701 1.776989 37 H 9.043251 2.480456 4.849536 4.872902 1.774876 38 H 8.666988 4.031633 2.576259 3.457204 3.462878 39 H 10.506969 4.290866 4.522713 4.588756 3.514450 40 H 13.922761 4.493048 6.143980 4.650465 6.467579 41 H 12.989951 5.778935 6.599675 6.129600 5.550605 42 H 11.779929 4.885433 3.598240 2.547880 6.811103 43 H 6.636279 5.149254 4.649322 5.350075 5.912346 44 H 10.983243 6.956192 4.760264 5.184824 7.100119 45 H 4.581527 6.840748 5.914202 7.064508 6.672891 46 H 4.600243 5.558220 4.404179 5.941583 3.807093 47 H 2.671529 8.953188 7.690079 9.098803 8.164872 48 H 2.673882 8.038222 6.622205 8.281402 6.067403 36 37 38 39 40 36 H 0.000000 37 H 1.773579 0.000000 38 H 3.969516 4.804820 0.000000 39 H 3.117755 4.669729 2.432096 0.000000 40 H 4.977630 6.169011 6.054136 4.949562 0.000000 41 H 4.492734 6.262354 4.787165 2.503778 4.296848 42 H 6.390351 7.160967 4.508744 5.348893 4.604347 43 H 6.817231 5.601641 6.642695 8.325397 9.336744 44 H 7.238570 8.323616 3.674427 4.678668 7.082851 45 H 7.986333 6.716182 7.450827 9.299848 11.178317 46 H 5.513001 4.935068 4.311520 5.976040 9.459024 47 H 9.716423 8.515306 8.800113 10.734114 13.277366 48 H 7.828926 7.211089 6.383130 8.044254 11.889538 41 42 43 44 45 41 H 0.000000 42 H 6.217204 0.000000 43 H 10.467106 7.584419 0.000000 44 H 5.801612 4.162213 9.279695 0.000000 45 H 11.648084 9.219002 2.267394 10.102117 0.000000 46 H 8.452915 7.913647 4.783821 7.356907 4.293674 47 H 13.191768 11.098610 4.714220 11.254409 2.456542 48 H 10.495066 10.064775 6.340321 8.890138 4.956877 46 47 48 46 H 0.000000 47 H 4.956711 0.000000 48 H 2.484919 4.300637 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757911 0.0628074 0.0598189 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1755625003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= 0.000003 -0.000012 -0.000024 Rot= 1.000000 -0.000012 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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3495 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3495 3070. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036884 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 0.000002957 -0.000000025 0.000006546 2 9 -0.000000421 -0.000003083 0.000004856 3 9 -0.000001271 0.000000650 -0.000001618 4 8 -0.000014621 0.000001553 0.000005124 5 7 -0.000008871 0.000000876 -0.000003168 6 7 -0.000008971 0.000002994 0.000005653 7 7 0.000003590 0.000001705 0.000005078 8 7 -0.000004996 -0.000006334 0.000001697 9 7 -0.000001821 -0.000004051 -0.000003368 10 6 0.000005499 0.000001973 -0.000004872 11 6 0.000003997 0.000000296 0.000000707 12 6 -0.000001680 -0.000000908 -0.000006010 13 6 0.000000302 -0.000001907 0.000009794 14 6 -0.000000313 0.000003849 0.000004026 15 6 0.000002452 0.000000019 -0.000018556 16 6 0.000008165 0.000002732 -0.000013275 17 6 -0.000002446 0.000000547 -0.000001883 18 6 0.000011190 0.000002982 0.000003088 19 6 -0.000010613 -0.000000739 -0.000007947 20 6 0.000005527 0.000001218 -0.000001640 21 6 0.000004423 0.000009013 0.000005905 22 6 -0.000004753 -0.000004244 -0.000004322 23 6 0.000000486 -0.000002958 0.000010521 24 6 -0.000003137 -0.000001604 -0.000003624 25 6 0.000007961 -0.000004088 -0.000003117 26 6 -0.000006560 0.000002385 -0.000003721 27 6 0.000000342 -0.000005132 0.000011499 28 6 0.000002989 0.000002417 -0.000008630 29 6 0.000002555 0.000000889 0.000000036 30 6 -0.000003638 -0.000005594 0.000001392 31 6 0.000007283 0.000012010 0.000006012 32 1 -0.000002058 -0.000001318 0.000000250 33 1 0.000000518 0.000001230 -0.000000438 34 1 0.000002532 -0.000000734 0.000000330 35 1 -0.000000241 0.000000192 -0.000000739 36 1 -0.000001282 -0.000000716 -0.000002461 37 1 0.000001887 -0.000001613 -0.000002343 38 1 0.000004593 -0.000003258 0.000004348 39 1 0.000000354 0.000001747 0.000000319 40 1 0.000001828 -0.000000080 -0.000000499 41 1 0.000000113 0.000000639 0.000001473 42 1 -0.000000384 -0.000004437 0.000001431 43 1 -0.000000900 -0.000002372 -0.000000923 44 1 -0.000001412 0.000000937 0.000002208 45 1 0.000000651 0.000000617 0.000000715 46 1 -0.000002549 0.000001039 -0.000000405 47 1 -0.000000649 0.000000140 -0.000001616 48 1 0.000001394 0.000000547 0.000002169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018556 RMS 0.000004620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012779 RMS 0.000002713 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= -2.37D-08 DEPred=-2.46D-08 R= 9.61D-01 Trust test= 9.61D-01 RLast= 1.87D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00195 0.00367 0.00479 0.00688 0.00720 Eigenvalues --- 0.00909 0.00989 0.01283 0.01493 0.01570 Eigenvalues --- 0.01706 0.01789 0.01875 0.01951 0.02047 Eigenvalues --- 0.02066 0.02087 0.02139 0.02144 0.02175 Eigenvalues --- 0.02178 0.02182 0.02182 0.02199 0.02212 Eigenvalues --- 0.02217 0.02237 0.02245 0.02270 0.02278 Eigenvalues --- 0.02285 0.02396 0.02484 0.02515 0.02534 Eigenvalues --- 0.02798 0.03420 0.03879 0.04906 0.04909 Eigenvalues --- 0.05469 0.05637 0.05712 0.05866 0.06066 Eigenvalues --- 0.06714 0.08033 0.08356 0.09367 0.12755 Eigenvalues --- 0.14717 0.15586 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16011 0.16063 0.16132 0.16392 0.16965 Eigenvalues --- 0.17808 0.18879 0.20070 0.21980 0.22310 Eigenvalues --- 0.22671 0.22882 0.23496 0.23965 0.24118 Eigenvalues --- 0.24348 0.24656 0.24791 0.24968 0.24991 Eigenvalues --- 0.25010 0.25267 0.25727 0.25848 0.26897 Eigenvalues --- 0.27305 0.27840 0.29055 0.29533 0.30529 Eigenvalues --- 0.31924 0.33098 0.33266 0.34362 0.34447 Eigenvalues --- 0.34484 0.34579 0.34692 0.34821 0.35167 Eigenvalues --- 0.35361 0.35400 0.35408 0.35478 0.35496 Eigenvalues --- 0.35550 0.35635 0.35846 0.35896 0.36045 Eigenvalues --- 0.36300 0.41342 0.41697 0.41941 0.42419 Eigenvalues --- 0.42877 0.43259 0.44794 0.45399 0.46444 Eigenvalues --- 0.46776 0.47104 0.47523 0.47613 0.47754 Eigenvalues --- 0.48208 0.48589 0.48970 0.51704 0.52421 Eigenvalues --- 0.53525 0.53818 0.55742 0.57146 0.61104 Eigenvalues --- 0.63060 0.65667 1.26583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.46725987D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.64769 -0.64769 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034982 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30522 0.00001 0.00007 0.00001 0.00008 3.30530 R2 3.23570 -0.00000 -0.00002 -0.00000 -0.00002 3.23568 R3 2.55525 0.00001 0.00001 0.00001 0.00002 2.55527 R4 2.52735 0.00000 -0.00002 -0.00000 -0.00002 2.52733 R5 2.64977 -0.00001 -0.00003 -0.00003 -0.00005 2.64971 R6 1.84489 -0.00000 -0.00001 -0.00000 -0.00001 1.84488 R7 2.54918 -0.00000 -0.00002 0.00000 -0.00002 2.54916 R8 2.73434 -0.00000 -0.00002 0.00000 -0.00001 2.73433 R9 2.53645 -0.00000 0.00002 -0.00000 0.00002 2.53646 R10 2.45030 -0.00001 -0.00001 -0.00001 -0.00002 2.45028 R11 2.59960 0.00000 0.00002 0.00001 0.00003 2.59964 R12 2.50039 -0.00000 -0.00000 -0.00001 -0.00001 2.50038 R13 2.49727 -0.00000 -0.00000 -0.00001 -0.00001 2.49726 R14 2.55471 0.00001 0.00002 0.00001 0.00002 2.55474 R15 2.19618 -0.00000 0.00001 -0.00000 0.00001 2.19619 R16 2.94861 -0.00000 0.00003 0.00000 0.00004 2.94865 R17 2.92085 -0.00000 -0.00001 0.00000 -0.00001 2.92085 R18 2.89765 -0.00000 0.00000 0.00000 0.00001 2.89766 R19 2.89033 -0.00000 -0.00001 0.00000 -0.00001 2.89032 R20 2.84223 -0.00000 -0.00001 -0.00001 -0.00001 2.84221 R21 2.06912 0.00000 -0.00001 0.00000 -0.00001 2.06912 R22 2.06590 0.00000 -0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 -0.00001 -0.00000 -0.00001 2.06009 R24 2.63533 -0.00001 -0.00002 -0.00001 -0.00003 2.63530 R25 2.63827 0.00000 0.00003 0.00000 0.00003 2.63830 R26 2.06144 -0.00000 0.00000 -0.00000 0.00000 2.06144 R27 2.06558 0.00000 -0.00001 0.00000 -0.00000 2.06558 R28 2.06565 0.00000 -0.00000 0.00000 0.00000 2.06565 R29 2.61605 0.00001 -0.00000 0.00001 0.00001 2.61606 R30 2.62817 -0.00000 -0.00002 -0.00000 -0.00002 2.62815 R31 2.04895 0.00000 -0.00000 0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 -0.00001 -0.00000 -0.00001 2.59404 R33 2.77718 -0.00000 -0.00000 -0.00001 -0.00001 2.77717 R34 2.62064 -0.00001 0.00000 -0.00001 -0.00001 2.62063 R35 2.04724 -0.00000 0.00000 -0.00000 0.00000 2.04724 R36 2.61879 0.00000 0.00002 0.00000 0.00002 2.61882 R37 2.04860 -0.00000 0.00001 -0.00000 0.00000 2.04860 R38 2.04332 0.00000 -0.00001 0.00001 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00001 -0.00001 0.00000 2.64931 R41 2.64887 -0.00001 0.00002 -0.00001 0.00000 2.64887 R42 2.04330 0.00000 -0.00000 0.00000 -0.00000 2.04330 R43 2.61630 0.00000 0.00001 0.00000 0.00001 2.61632 R44 2.05081 0.00000 -0.00001 0.00000 -0.00001 2.05080 R45 2.61806 0.00000 -0.00001 0.00001 -0.00001 2.61805 R46 2.04922 0.00000 -0.00001 0.00001 -0.00000 2.04922 R47 2.64898 -0.00001 0.00000 -0.00001 -0.00001 2.64898 R48 2.05000 -0.00000 -0.00000 -0.00000 -0.00001 2.04999 R49 2.64702 -0.00000 0.00001 -0.00001 0.00001 2.64703 R50 2.05018 -0.00000 -0.00000 -0.00000 -0.00001 2.05018 R51 2.70078 0.00001 -0.00002 0.00001 -0.00001 2.70078 A1 1.56186 -0.00000 -0.00002 0.00000 -0.00002 1.56184 A2 1.87234 -0.00000 0.00001 -0.00000 0.00001 1.87235 A3 2.09658 -0.00001 0.00000 -0.00001 -0.00001 2.09657 A4 1.90990 0.00000 -0.00000 0.00001 0.00001 1.90991 A5 2.27574 0.00000 0.00001 0.00001 0.00002 2.27576 A6 1.95764 0.00000 -0.00001 0.00002 0.00001 1.95765 A7 1.79196 -0.00000 0.00000 0.00000 0.00001 1.79197 A8 1.78996 0.00000 -0.00002 0.00002 -0.00000 1.78996 A9 1.87348 0.00000 0.00003 -0.00002 0.00002 1.87350 A10 1.90498 -0.00000 0.00002 -0.00002 0.00001 1.90499 A11 1.93270 -0.00000 0.00000 -0.00002 -0.00002 1.93268 A12 1.91959 0.00000 -0.00003 0.00002 -0.00001 1.91958 A13 1.90645 -0.00000 -0.00003 0.00002 -0.00001 1.90643 A14 1.92596 0.00000 -0.00000 0.00001 0.00001 1.92598 A15 1.93887 0.00000 0.00001 -0.00000 0.00001 1.93888 A16 1.96728 -0.00000 0.00000 -0.00001 -0.00001 1.96728 A17 1.85594 0.00000 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-0.00000 -0.00001 -3.13962 D115 3.14041 -0.00000 -0.00000 -0.00001 -0.00002 3.14039 D116 -0.00002 -0.00000 -0.00001 -0.00000 -0.00002 -0.00003 D117 -0.00110 -0.00000 0.00001 -0.00001 0.00000 -0.00110 D118 -3.14091 -0.00000 0.00001 -0.00003 -0.00002 -3.14094 D119 3.13636 0.00000 0.00002 0.00001 0.00003 3.13639 D120 -0.00346 -0.00000 0.00002 -0.00001 0.00001 -0.00345 D121 0.00197 0.00000 -0.00001 0.00001 -0.00001 0.00196 D122 -3.14141 0.00000 -0.00001 0.00003 0.00002 -3.14139 D123 -3.14079 -0.00000 -0.00001 -0.00000 -0.00001 -3.14080 D124 -0.00098 0.00000 -0.00000 0.00002 0.00001 -0.00096 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002262 0.000006 NO RMS Displacement 0.000350 0.000004 NO Predicted change in Energy=-1.233632D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740259 -1.725552 2.572377 2 9 0 -3.563281 -1.071301 1.753717 3 9 0 -7.003908 -1.084439 -1.412122 4 8 0 -0.860768 0.258573 -1.269205 5 7 0 -2.103877 2.031897 0.710563 6 7 0 1.541974 -1.033041 0.241431 7 7 0 -1.799784 2.729392 -0.403312 8 7 0 -3.483273 3.731233 0.711662 9 7 0 8.621155 0.985368 -1.665858 10 6 0 -1.547680 -0.220989 -0.144817 11 6 0 -0.889107 -1.576567 0.259419 12 6 0 -1.407498 0.798933 1.008062 13 6 0 -3.027209 -0.455987 -0.471931 14 6 0 -0.801328 -2.524409 -0.937760 15 6 0 0.471891 -1.400395 0.874861 16 6 0 -3.961904 -0.867067 0.477861 17 6 0 -3.505723 -0.270266 -1.770276 18 6 0 2.641092 -0.979306 1.066970 19 6 0 -5.299330 -1.084739 0.194388 20 6 0 -4.839415 -0.476687 -2.106220 21 6 0 -3.110545 2.640114 1.357322 22 6 0 2.392231 -1.321931 2.372725 23 6 0 -5.716560 -0.880720 -1.112305 24 6 0 3.933684 -0.568407 0.501167 25 6 0 -2.656642 3.736598 -0.358061 26 6 0 5.117836 -0.614346 1.250272 27 6 0 3.990273 -0.115860 -0.824287 28 6 0 6.323218 -0.215345 0.698296 29 6 0 5.191410 0.284747 -1.386564 30 6 0 6.367556 0.238632 -0.627193 31 6 0 7.610132 0.650584 -1.200676 32 1 0 -1.538660 -2.019355 1.021579 33 1 0 -0.346156 1.022857 1.144282 34 1 0 -1.815566 0.405786 1.939380 35 1 0 -0.137587 -2.107008 -1.696190 36 1 0 -1.789216 -2.680616 -1.378728 37 1 0 -0.406785 -3.493428 -0.621231 38 1 0 -1.037196 1.216848 -1.329862 39 1 0 -2.794473 0.037593 -2.528540 40 1 0 -5.988755 -1.401901 0.967533 41 1 0 -5.200004 -0.329721 -3.117948 42 1 0 -3.527470 2.261784 2.280468 43 1 0 3.074671 -1.353674 3.209902 44 1 0 -2.675881 4.499136 -1.124419 45 1 0 5.104580 -0.972893 2.274485 46 1 0 3.073298 -0.083417 -1.402242 47 1 0 7.235195 -0.255430 1.284386 48 1 0 5.226718 0.635534 -2.412589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429301 0.000000 3 F 8.732662 4.675535 0.000000 4 O 4.610617 4.267341 6.289854 0.000000 5 N 5.066940 3.584392 6.182850 2.934191 0.000000 6 N 2.560397 5.324669 8.704537 3.118245 4.786038 7 N 5.929003 4.712533 6.530383 2.781451 1.348958 8 N 7.146816 4.914938 6.332142 4.781290 2.188716 9 N 9.349880 12.821227 15.763599 9.518006 11.034895 10 C 3.857657 2.896569 5.667630 1.402168 2.473160 11 C 2.833162 3.104743 6.358225 2.388562 3.834085 12 C 3.665101 2.949776 6.381551 2.403507 1.446945 13 C 5.007337 2.370548 4.134373 2.416548 2.905236 14 C 3.916086 4.121160 6.385180 2.803279 5.017322 15 C 1.749088 4.142862 7.824173 3.020790 4.294439 16 C 5.218653 1.352191 3.587906 3.733142 3.451146 17 C 6.245387 3.614346 3.609494 2.743452 3.663289 18 C 2.536986 6.242942 9.959064 4.387833 5.631083 19 C 6.522431 2.333571 2.342320 4.862861 4.493414 20 C 7.387943 4.108673 2.352904 4.131687 4.659445 21 C 5.946771 3.759880 6.058085 4.199033 1.342239 22 C 1.712246 5.992838 10.132566 5.132606 5.850293 23 C 7.482054 3.589849 1.337406 4.990123 4.985746 24 C 3.978299 7.617498 11.115659 5.177343 6.577049 25 C 7.068344 5.328929 6.576637 4.018955 2.086507 26 C 4.705945 8.707700 12.419581 6.546255 7.710189 27 C 4.969007 8.038355 11.052407 4.885770 6.641331 28 C 6.079666 9.979451 13.521149 7.463600 8.721593 29 C 6.287071 9.399194 12.271964 6.053372 7.789203 30 C 6.764743 10.295930 13.459668 7.256807 8.761882 31 C 8.190062 11.684968 14.718191 8.480242 9.996140 32 H 2.772141 2.352429 6.055237 3.300937 4.102298 33 H 3.282302 3.886747 7.436502 2.583384 2.072645 34 H 3.387555 2.295815 6.353915 3.350869 2.058483 35 H 4.374561 4.970908 6.947856 2.510235 5.175836 36 H 4.787653 3.943274 5.453614 3.084289 5.164487 37 H 3.826256 4.633632 7.067585 3.834512 5.931527 38 H 5.200436 4.596215 6.395650 0.976267 2.442426 39 H 6.451540 4.489815 4.497186 2.318183 3.865999 40 H 6.925308 2.571051 2.606545 5.835787 5.191269 41 H 8.343552 5.192487 2.594901 4.753200 5.460836 42 H 5.847869 3.374641 6.076022 4.870763 2.131682 43 H 2.448308 6.801663 11.091138 6.176522 6.672792 44 H 8.005190 6.332529 7.070424 4.614973 3.127558 45 H 4.438754 8.684048 12.657763 7.046958 7.964701 46 H 4.892574 7.414862 10.126807 3.951143 5.978431 47 H 6.782653 10.839419 14.515870 8.504684 9.632207 48 H 7.110059 9.876005 12.391426 6.205394 8.089594 6 7 8 9 10 6 N 0.000000 7 N 5.073356 0.000000 8 N 6.940643 2.254104 0.000000 9 N 7.604376 10.641035 12.637624 0.000000 10 C 3.217853 2.972394 4.483317 10.352491 0.000000 11 C 2.491164 4.450823 5.925113 10.035700 1.560358 12 C 3.555733 2.423332 3.604869 10.380678 1.545646 13 C 4.660398 3.414369 4.375123 11.797769 1.533373 14 C 3.017571 5.374474 7.003319 10.081262 2.547851 15 C 1.296635 4.883583 6.481016 8.863274 2.551355 16 C 5.511454 4.287861 4.629052 12.898079 2.575583 17 C 5.487079 3.711707 4.708770 12.192157 2.545286 18 C 1.375668 5.969720 7.734550 6.862176 4.425978 19 C 6.841661 5.210725 5.172931 14.195977 3.864712 20 C 6.822252 4.734786 5.242726 13.546899 3.840313 21 C 6.031850 2.196792 1.321493 12.227452 3.589551 22 C 2.312750 6.456980 7.925600 7.773884 4.803435 23 C 7.385264 5.373706 5.439167 14.469236 4.330224 24 C 2.450230 6.675794 8.575690 5.392828 5.530221 25 C 6.382571 1.323146 1.351908 11.681965 4.115551 26 C 3.738964 7.859287 9.651592 4.830750 6.821298 27 C 2.823321 6.465094 8.544773 4.833841 5.580470 28 C 4.872130 8.710235 10.570853 3.508768 7.915928 29 C 4.207768 7.471270 9.567180 3.511699 6.871174 30 C 5.065363 8.541631 10.537060 2.591360 7.943230 31 C 6.460403 9.669734 11.670949 1.162171 9.259589 32 H 3.327425 4.964786 6.078391 10.930349 2.143521 33 H 2.933750 2.724031 4.167009 9.397391 2.156986 34 H 4.028192 3.299636 3.917542 11.057070 2.192826 35 H 2.780054 5.274959 7.146777 9.288663 2.819962 36 H 4.054164 5.497248 6.953515 11.040730 2.762362 37 H 3.255050 6.380551 7.964742 10.131859 3.498210 38 H 3.766043 1.930758 4.058724 9.666965 1.931916 39 H 5.255832 3.570963 4.961484 11.487344 2.702497 40 H 7.574639 6.041049 5.717689 15.036065 4.728110 41 H 7.565338 5.318732 5.839899 13.959314 4.710711 42 H 6.380659 3.225869 2.149973 12.837126 3.995715 43 H 3.356157 7.313485 8.666263 7.746460 5.822650 44 H 7.089487 2.102269 2.147732 11.843257 4.950963 45 H 4.102327 8.279357 9.915766 5.632707 7.118352 46 H 2.438934 5.714603 7.874565 5.656015 4.790979 47 H 5.839966 9.663765 11.450199 3.487751 8.898467 48 H 4.837902 7.602182 9.757471 3.493164 7.195060 11 12 13 14 15 11 C 0.000000 12 C 2.544051 0.000000 13 C 2.522311 2.527582 0.000000 14 C 1.529493 3.898496 3.074071 0.000000 15 C 1.504035 2.896013 3.866453 2.483966 0.000000 16 C 3.161201 3.095427 1.394542 3.839272 4.483368 17 C 3.559883 3.642101 1.396126 3.617734 4.908702 18 C 3.670308 4.422294 5.896754 4.272767 2.218029 19 C 4.438039 4.399618 2.449866 4.856586 5.819766 20 C 4.734017 4.806664 2.440373 4.675961 6.160362 21 C 4.890867 2.532252 3.597076 6.105095 5.421469 22 C 3.911276 4.560516 6.181607 4.754376 2.436690 23 C 5.066571 5.087751 2.796978 5.185720 6.520416 24 C 4.932965 5.536677 7.029480 5.321353 3.579925 25 C 5.633398 3.472251 4.210469 6.555795 6.139748 26 C 6.163685 6.681018 8.326633 6.593354 4.726902 27 C 5.207343 5.773238 7.034549 5.364086 4.112924 28 C 7.352766 7.803120 9.426443 7.666004 5.972734 29 C 6.568594 7.038764 8.302466 6.633678 5.497964 30 C 7.532608 7.964889 9.421688 7.689196 6.300908 31 C 8.906690 9.285374 10.719542 8.994574 7.711605 32 H 1.094929 2.821372 2.624971 2.153543 2.108780 33 H 2.799068 1.093227 3.462249 4.138257 2.571758 34 H 2.758681 1.090154 2.832870 4.229971 3.102894 35 H 2.161147 4.167750 3.546067 1.090867 2.735154 36 H 2.170863 4.236713 2.702569 1.093058 3.439511 37 H 2.163917 4.698977 4.014344 1.093093 2.718667 38 H 3.217283 2.403677 2.737622 3.769135 3.740068 39 H 3.742813 3.874389 2.127775 3.614839 4.931540 40 H 5.151538 5.082640 3.426013 5.639110 6.461310 41 H 5.616499 5.716723 3.426132 5.377566 7.018494 42 H 5.077257 2.872844 3.900287 6.379379 5.601980 43 H 4.946369 5.437983 7.182944 5.796300 3.497008 44 H 6.482418 4.455084 5.010231 7.271793 6.979260 45 H 6.352101 6.866611 8.598603 6.899671 4.858344 46 H 4.548765 5.163878 6.182271 4.602924 3.699588 47 H 8.294591 8.711153 10.413540 8.641291 6.871750 48 H 7.031097 7.465948 8.548969 6.964028 6.128680 16 17 18 19 20 16 C 0.000000 17 C 2.370315 0.000000 18 C 6.630174 6.807058 0.000000 19 C 1.384357 2.782139 7.988918 0.000000 20 C 2.756790 1.390756 8.141237 2.423643 0.000000 21 C 3.714645 4.290495 6.801899 4.474117 4.969866 22 C 6.646236 7.283977 1.372705 7.997595 8.548222 23 C 2.368043 2.386081 8.637668 1.386777 1.385818 24 C 7.901270 7.784159 1.469615 9.252527 9.152822 25 C 4.857593 4.332465 7.234393 5.525784 5.056909 26 C 9.116039 9.143734 2.510190 10.481102 10.508655 27 C 8.093023 7.557029 2.478444 9.395378 8.929554 28 C 10.308108 10.134345 3.778573 11.665907 11.512515 29 C 9.412009 8.723268 3.757896 10.697220 10.085393 30 C 10.447080 9.952249 4.270843 11.770409 11.326757 31 C 11.791216 11.168466 5.700011 13.100067 12.533235 32 H 2.737793 3.837070 4.307446 3.962372 4.801868 33 H 4.133953 4.488840 3.596982 5.466095 5.744891 34 H 2.891879 4.132218 4.747776 4.171723 5.127309 35 H 4.570487 3.837115 4.077722 5.591324 4.993322 36 H 3.384739 2.984878 5.338869 4.164423 3.832788 37 H 4.554629 4.616546 4.296555 5.513983 5.563643 38 H 4.020508 2.915322 4.908941 5.078033 4.234107 39 H 3.349590 1.084259 6.595994 3.866299 2.150495 40 H 2.152661 3.865442 8.640759 1.083352 3.409539 41 H 3.840764 2.165719 8.911693 3.398748 1.084074 42 H 3.637009 4.777057 7.073075 4.323243 5.335115 43 H 7.564009 8.323313 2.218175 8.904468 9.574081 44 H 5.746069 4.883950 7.942652 6.308835 5.513949 45 H 9.243386 9.538925 2.743520 10.610402 10.877492 46 H 7.324136 6.591956 2.662035 8.582119 7.953696 47 H 11.242759 11.166849 4.655863 12.609130 12.543580 48 H 9.749015 8.802759 4.626068 10.979679 10.132025 21 22 23 24 25 21 C 0.000000 22 C 6.856339 0.000000 23 C 5.028583 8.837002 0.000000 24 C 7.787732 2.539017 9.789181 0.000000 25 C 2.085867 7.650949 5.590314 7.918569 0.000000 26 C 8.849249 3.031418 11.092198 1.401957 9.053173 27 C 7.923157 3.772165 9.741179 1.401723 7.696770 28 C 9.878454 4.413717 12.193329 2.423507 9.867706 29 C 9.055337 4.954701 10.973484 2.423483 8.635103 30 C 9.976964 5.219010 12.145541 2.801471 9.682166 31 C 11.199754 6.624688 13.414672 4.230659 10.753609 32 H 4.928915 4.214725 4.827505 5.685300 6.023644 33 H 3.209790 3.808657 6.128379 4.611155 3.867786 34 H 2.647259 4.569283 5.117190 6.005946 4.132789 35 H 6.379465 4.855141 5.741921 4.875542 6.502611 36 H 6.127157 5.779613 4.328353 6.383339 6.555518 37 H 6.988943 4.638283 5.938107 5.353056 7.576568 38 H 3.680410 5.649382 5.132599 5.590121 3.148990 39 H 4.687530 7.264476 3.374554 7.403679 4.290992 40 H 4.977340 8.498346 2.161353 9.968300 6.266126 41 H 5.763141 9.421996 2.143137 9.827473 5.533590 42 H 1.081276 6.920577 5.116478 8.175862 3.145672 43 H 7.592054 1.080554 9.807697 2.948185 8.455127 44 H 3.131124 8.473523 6.179703 8.485804 1.081268 45 H 9.021268 2.736478 11.339132 2.163160 9.452309 46 H 7.298817 4.030898 8.830706 2.144398 6.965274 47 H 10.743549 5.077027 13.186474 3.407545 10.792699 48 H 9.366991 5.896203 11.124078 3.407548 8.716940 26 27 28 29 30 26 C 0.000000 27 C 2.413231 0.000000 28 C 1.384495 2.787614 0.000000 29 C 2.786878 1.385414 2.424402 0.000000 30 C 2.411275 2.411636 1.401778 1.400747 0.000000 31 C 3.717356 3.719205 2.451953 2.453285 1.429189 32 H 6.807003 6.131853 8.072676 7.510119 8.386013 33 H 5.704986 4.896586 6.797985 6.133076 6.987636 34 H 7.041846 6.451180 8.256264 7.757207 8.577804 35 H 6.207184 4.665201 7.145205 5.849321 6.997261 36 H 7.673882 6.347272 8.729443 7.584364 8.695961 37 H 6.504850 5.548272 7.601311 6.797068 7.734340 38 H 6.920605 5.225625 7.767902 6.298219 7.502067 39 H 8.792558 6.997199 9.675161 8.070906 9.359397 40 H 11.138067 10.219858 12.371947 11.549140 12.566341 41 H 11.208040 9.474587 12.139252 10.552570 11.846321 42 H 9.169228 8.474028 10.279859 9.663057 10.509956 43 H 2.925966 4.318008 4.261105 5.319070 5.301116 44 H 9.619193 8.113314 10.321454 8.928833 10.009140 45 H 1.085238 3.402730 2.131509 3.872012 3.388603 46 H 3.390848 1.084401 3.871905 2.149927 3.399493 47 H 2.147836 3.872403 1.084809 3.406292 2.156625 48 H 3.871771 2.148510 3.406452 1.084908 2.155617 31 32 33 34 35 31 C 0.000000 32 H 9.786081 0.000000 33 H 8.303007 3.269890 0.000000 34 H 9.937990 2.607748 1.781045 0.000000 35 H 8.238749 3.058914 4.231764 4.727273 0.000000 36 H 9.973782 2.502302 4.707835 4.531712 1.776989 37 H 9.043205 2.480495 4.849489 4.872911 1.774870 38 H 8.666811 4.031594 2.576151 3.457112 3.462876 39 H 10.506892 4.290856 4.522678 4.588696 3.514423 40 H 13.922770 4.493052 6.144071 4.650562 6.467516 41 H 12.989861 5.778926 6.599690 6.129597 5.550514 42 H 11.779665 4.885521 3.598141 2.547878 6.811127 43 H 6.636313 5.149244 4.649381 5.350172 5.912347 44 H 10.982678 6.956243 4.760162 5.184836 7.100070 45 H 4.581508 6.840869 5.913619 7.064097 6.673288 46 H 4.600244 5.558141 4.404690 5.941948 3.806718 47 H 2.671512 8.953270 7.689638 9.098489 8.165175 48 H 2.673878 8.038177 6.622558 8.281677 6.067168 36 37 38 39 40 36 H 0.000000 37 H 1.773578 0.000000 38 H 3.969653 4.804818 0.000000 39 H 3.117896 4.669796 2.432179 0.000000 40 H 4.977568 6.169039 6.054238 4.949556 0.000000 41 H 4.492779 6.262394 4.787285 2.503777 4.296842 42 H 6.390505 7.161075 4.508640 5.348912 4.604813 43 H 6.817162 5.601489 6.642627 8.325395 9.336821 44 H 7.238763 8.323646 3.674359 4.678780 7.083335 45 H 7.986657 6.716652 7.450348 9.299740 11.178293 46 H 5.512716 4.934484 4.311855 5.976113 9.459125 47 H 9.716671 8.515626 8.799679 10.733989 13.277336 48 H 7.828732 7.210662 6.383325 8.044283 11.889625 41 42 43 44 45 41 H 0.000000 42 H 6.217407 0.000000 43 H 10.467111 7.584435 0.000000 44 H 5.802001 4.162236 9.279578 0.000000 45 H 11.648023 9.218213 2.267273 10.101050 0.000000 46 H 8.452919 7.914067 4.783872 7.357312 4.293668 47 H 13.191673 11.097906 4.714203 11.253341 2.456536 48 H 10.495035 10.065053 6.340399 8.890325 4.956876 46 47 48 46 H 0.000000 47 H 4.956707 0.000000 48 H 2.484936 4.300631 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757734 0.0628079 0.0598196 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1630297886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= -0.000008 -0.000031 -0.000012 Rot= 1.000000 -0.000011 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3397 3180. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3453 3148. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036884 A.U. after 6 cycles NFock= 6 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 -0.000002224 -0.000002934 -0.000009974 2 9 0.000001810 -0.000001010 -0.000001736 3 9 -0.000009412 -0.000001047 -0.000002427 4 8 -0.000001626 -0.000000509 -0.000004729 5 7 -0.000002746 0.000015349 0.000017931 6 7 0.000001961 -0.000000018 0.000007450 7 7 -0.000001969 -0.000000594 -0.000002632 8 7 0.000006904 0.000001489 0.000000490 9 7 -0.000010686 0.000011219 0.000006815 10 6 0.000000978 -0.000011147 0.000008361 11 6 0.000000285 0.000011739 -0.000003891 12 6 -0.000000013 -0.000005064 -0.000008734 13 6 -0.000002359 0.000001678 -0.000007077 14 6 -0.000000920 0.000001044 0.000001351 15 6 0.000001517 0.000001877 0.000003152 16 6 0.000006443 -0.000000987 0.000003876 17 6 0.000006177 0.000001057 0.000006179 18 6 -0.000000338 0.000002056 -0.000003078 19 6 -0.000011569 -0.000000331 -0.000008676 20 6 -0.000008299 -0.000001940 -0.000000321 21 6 -0.000000833 -0.000014231 -0.000011897 22 6 0.000000515 -0.000000957 0.000001411 23 6 0.000017014 0.000002074 0.000006302 24 6 0.000000215 -0.000001352 -0.000004683 25 6 -0.000001195 -0.000001690 0.000003522 26 6 -0.000000841 0.000003195 -0.000008232 27 6 -0.000001993 -0.000006195 0.000011069 28 6 -0.000007474 0.000001819 -0.000005716 29 6 0.000005984 0.000001908 0.000005421 30 6 -0.000006474 0.000009674 0.000005224 31 6 0.000020589 -0.000018551 -0.000013087 32 1 -0.000000454 -0.000004511 0.000002901 33 1 0.000001472 -0.000000550 -0.000000414 34 1 -0.000001485 -0.000000474 0.000003028 35 1 -0.000000615 0.000001110 0.000000141 36 1 -0.000001774 -0.000000483 -0.000002841 37 1 0.000001123 -0.000001780 -0.000002365 38 1 0.000002719 0.000003115 -0.000000541 39 1 0.000000187 0.000001013 0.000000105 40 1 0.000002585 -0.000000420 -0.000000176 41 1 0.000001326 0.000000964 0.000001560 42 1 -0.000002006 0.000002086 0.000003667 43 1 -0.000000324 -0.000001059 -0.000001007 44 1 -0.000001471 0.000001709 0.000002536 45 1 0.000000490 -0.000001173 0.000003150 46 1 -0.000002035 0.000000920 -0.000001840 47 1 0.000000515 0.000000432 -0.000000122 48 1 0.000000321 0.000001482 0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020589 RMS 0.000005624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023417 RMS 0.000002885 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -5.83D-09 DEPred=-1.23D-08 R= 4.73D-01 Trust test= 4.73D-01 RLast= 1.69D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00141 0.00364 0.00474 0.00574 0.00711 Eigenvalues --- 0.00818 0.00974 0.01281 0.01492 0.01609 Eigenvalues --- 0.01709 0.01798 0.01916 0.02006 0.02062 Eigenvalues --- 0.02073 0.02136 0.02143 0.02173 0.02177 Eigenvalues --- 0.02181 0.02182 0.02198 0.02211 0.02216 Eigenvalues --- 0.02237 0.02244 0.02270 0.02277 0.02283 Eigenvalues --- 0.02395 0.02458 0.02485 0.02524 0.02693 Eigenvalues --- 0.02802 0.03874 0.04860 0.04904 0.05245 Eigenvalues --- 0.05575 0.05637 0.05711 0.05964 0.06074 Eigenvalues --- 0.06717 0.08081 0.08310 0.09366 0.12757 Eigenvalues --- 0.14815 0.15715 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16006 Eigenvalues --- 0.16034 0.16082 0.16212 0.16453 0.16985 Eigenvalues --- 0.17829 0.18926 0.20341 0.21979 0.22310 Eigenvalues --- 0.22681 0.22971 0.23469 0.24093 0.24133 Eigenvalues --- 0.24347 0.24662 0.24780 0.24969 0.24993 Eigenvalues --- 0.25016 0.25512 0.25603 0.25865 0.26827 Eigenvalues --- 0.27499 0.28305 0.29287 0.29679 0.30620 Eigenvalues --- 0.31940 0.33205 0.33372 0.34362 0.34453 Eigenvalues --- 0.34481 0.34565 0.34741 0.34862 0.35231 Eigenvalues --- 0.35392 0.35402 0.35419 0.35477 0.35503 Eigenvalues --- 0.35560 0.35650 0.35849 0.35878 0.36017 Eigenvalues --- 0.36391 0.41408 0.41689 0.42311 0.42571 Eigenvalues --- 0.42947 0.43388 0.45287 0.45604 0.46424 Eigenvalues --- 0.46806 0.47151 0.47519 0.47617 0.47819 Eigenvalues --- 0.48273 0.48591 0.48944 0.51322 0.52601 Eigenvalues --- 0.53439 0.53992 0.56391 0.57852 0.61346 Eigenvalues --- 0.63383 0.66367 1.27088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-8.89742220D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.20096 -0.13818 -0.06278 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021909 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30530 -0.00001 0.00002 -0.00001 0.00001 3.30531 R2 3.23568 0.00000 -0.00001 0.00000 -0.00000 3.23567 R3 2.55527 -0.00000 0.00001 0.00000 0.00001 2.55528 R4 2.52733 0.00001 -0.00001 0.00001 0.00000 2.52733 R5 2.64971 0.00001 -0.00001 0.00000 -0.00001 2.64970 R6 1.84488 0.00000 -0.00000 0.00000 -0.00000 1.84488 R7 2.54916 0.00000 -0.00001 0.00000 -0.00000 2.54916 R8 2.73433 0.00001 -0.00000 0.00001 0.00000 2.73433 R9 2.53646 -0.00001 0.00001 -0.00001 -0.00000 2.53646 R10 2.45028 -0.00000 -0.00000 -0.00000 -0.00001 2.45028 R11 2.59964 -0.00000 0.00001 -0.00000 0.00001 2.59964 R12 2.50038 -0.00000 -0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R14 2.55474 -0.00001 0.00001 -0.00000 0.00000 2.55474 R15 2.19619 -0.00001 0.00000 -0.00000 -0.00000 2.19618 R16 2.94865 -0.00001 0.00001 -0.00001 -0.00000 2.94865 R17 2.92085 -0.00000 -0.00000 0.00001 0.00000 2.92085 R18 2.89766 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89032 0.00000 -0.00000 0.00000 -0.00000 2.89032 R20 2.84221 -0.00000 -0.00000 -0.00000 -0.00001 2.84221 R21 2.06912 0.00000 -0.00000 0.00000 0.00000 2.06912 R22 2.06590 0.00000 -0.00000 0.00000 0.00000 2.06590 R23 2.06009 0.00000 -0.00000 0.00000 0.00000 2.06009 R24 2.63530 -0.00000 -0.00001 -0.00000 -0.00001 2.63529 R25 2.63830 -0.00001 0.00001 -0.00000 0.00000 2.63830 R26 2.06144 -0.00000 0.00000 -0.00000 0.00000 2.06144 R27 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R28 2.06565 0.00000 -0.00000 0.00000 0.00000 2.06565 R29 2.61606 0.00001 0.00000 0.00001 0.00001 2.61606 R30 2.62815 0.00000 -0.00001 0.00000 -0.00000 2.62814 R31 2.04895 0.00000 -0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 -0.00000 -0.00000 -0.00000 2.59403 R33 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77717 R34 2.62063 -0.00001 -0.00000 -0.00001 -0.00001 2.62062 R35 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 R36 2.61882 -0.00000 0.00001 -0.00000 0.00001 2.61882 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 -0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 -0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00001 -0.00000 2.64931 R41 2.64887 -0.00001 0.00000 -0.00001 -0.00001 2.64887 R42 2.04330 0.00000 -0.00000 0.00000 -0.00000 2.04330 R43 2.61632 -0.00000 0.00000 -0.00000 0.00000 2.61632 R44 2.05080 0.00000 -0.00000 0.00001 0.00000 2.05081 R45 2.61805 0.00001 -0.00000 0.00001 0.00000 2.61806 R46 2.04922 0.00000 -0.00000 0.00000 0.00000 2.04922 R47 2.64898 -0.00001 -0.00000 -0.00001 -0.00001 2.64897 R48 2.04999 0.00000 -0.00000 0.00000 -0.00000 2.04999 R49 2.64703 -0.00001 0.00000 -0.00001 -0.00000 2.64702 R50 2.05018 -0.00000 -0.00000 -0.00000 -0.00000 2.05018 R51 2.70078 0.00001 -0.00000 0.00001 0.00001 2.70078 A1 1.56184 0.00000 -0.00000 0.00000 -0.00000 1.56184 A2 1.87235 0.00000 0.00000 0.00002 0.00002 1.87237 A3 2.09657 -0.00000 -0.00000 -0.00001 -0.00001 2.09655 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27576 0.00000 0.00000 0.00001 0.00001 2.27577 A6 1.95765 0.00000 0.00000 0.00001 0.00001 1.95766 A7 1.79197 -0.00000 0.00000 -0.00000 -0.00000 1.79197 A8 1.78996 0.00000 -0.00000 -0.00000 -0.00000 1.78996 A9 1.87350 -0.00000 0.00001 -0.00001 -0.00001 1.87350 A10 1.90499 0.00000 0.00000 0.00002 0.00002 1.90501 A11 1.93268 0.00000 -0.00000 -0.00000 -0.00001 1.93268 A12 1.91958 0.00000 -0.00000 -0.00000 -0.00001 1.91957 A13 1.90643 0.00000 -0.00001 0.00000 -0.00000 1.90643 A14 1.92598 -0.00000 0.00000 -0.00000 0.00000 1.92598 A15 1.93888 -0.00000 0.00000 -0.00001 -0.00000 1.93887 A16 1.96728 -0.00000 -0.00000 -0.00000 -0.00000 1.96727 A17 1.85592 0.00000 -0.00001 0.00002 0.00001 1.85592 A18 1.91872 0.00000 -0.00000 0.00001 0.00000 1.91872 A19 1.90528 -0.00000 0.00000 -0.00001 -0.00000 1.90528 A20 1.87481 -0.00000 0.00001 -0.00001 -0.00000 1.87481 A21 1.94472 0.00001 -0.00001 0.00003 0.00002 1.94475 A22 1.89475 -0.00000 -0.00000 -0.00001 -0.00001 1.89474 A23 1.87842 -0.00000 0.00001 -0.00001 -0.00000 1.87842 A24 1.89246 -0.00000 0.00000 0.00000 0.00001 1.89247 A25 1.94474 -0.00000 -0.00000 -0.00001 -0.00001 1.94473 A26 1.90797 0.00000 -0.00000 -0.00000 -0.00001 1.90797 A27 2.14909 -0.00000 0.00001 -0.00000 0.00001 2.14911 A28 2.10448 0.00000 -0.00001 0.00000 -0.00001 2.10448 A29 2.02959 0.00000 -0.00001 0.00000 -0.00000 2.02958 A30 1.91983 -0.00000 0.00000 -0.00001 -0.00000 1.91983 A31 1.93100 0.00000 0.00000 0.00001 0.00001 1.93101 A32 1.92136 0.00000 -0.00000 0.00001 0.00001 1.92137 A33 1.90087 -0.00000 0.00000 -0.00001 -0.00000 1.90086 A34 1.89749 -0.00000 -0.00000 -0.00000 -0.00001 1.89748 A35 1.89267 -0.00000 -0.00000 -0.00000 -0.00000 1.89267 A36 1.98249 -0.00000 -0.00000 -0.00000 -0.00001 1.98248 A37 2.11087 -0.00000 -0.00000 -0.00001 -0.00001 2.11085 A38 2.18962 0.00000 0.00001 0.00001 0.00002 2.18964 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04234 0.00000 -0.00001 0.00000 -0.00001 2.04234 A41 2.15846 -0.00000 0.00001 0.00000 0.00001 2.15846 A42 2.13362 -0.00000 0.00000 -0.00000 -0.00000 2.13362 A43 2.05251 0.00000 -0.00000 -0.00000 -0.00000 2.05250 A44 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A45 2.00010 -0.00000 -0.00000 -0.00001 -0.00001 2.00009 A46 2.07443 -0.00000 0.00000 -0.00001 -0.00001 2.07442 A47 2.20864 0.00001 0.00000 0.00001 0.00002 2.20866 A48 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11146 -0.00000 -0.00000 -0.00001 -0.00001 2.11145 A50 2.12240 0.00000 -0.00000 0.00001 0.00001 2.12241 A51 2.06804 -0.00000 0.00000 0.00000 0.00000 2.06804 A52 2.12268 -0.00000 0.00000 -0.00000 0.00000 2.12268 A53 2.09247 0.00000 -0.00001 0.00000 -0.00000 2.09247 A54 1.92864 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0.00001 2.10846 A73 2.07087 0.00000 -0.00000 0.00000 -0.00000 2.07087 A74 2.10385 -0.00000 0.00000 -0.00000 -0.00000 2.10385 A75 2.09192 0.00000 -0.00000 0.00001 0.00001 2.09193 A76 2.10119 -0.00000 0.00000 -0.00000 -0.00000 2.10119 A77 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09258 0.00000 -0.00000 0.00000 0.00000 2.09259 A79 2.10080 -0.00000 0.00000 -0.00000 0.00000 2.10081 A80 2.08980 -0.00000 -0.00000 -0.00000 -0.00000 2.08979 A81 2.09061 -0.00001 0.00000 -0.00001 -0.00001 2.09060 A82 2.09471 0.00000 -0.00000 0.00001 0.00000 2.09472 A83 2.09786 0.00000 -0.00000 0.00000 0.00000 2.09786 A84 3.14046 0.00000 -0.00000 0.00001 0.00001 3.14047 A85 3.14151 -0.00002 0.00009 -0.00057 -0.00048 3.14103 D1 0.00639 0.00000 -0.00001 0.00001 0.00000 0.00639 D2 3.12695 0.00000 -0.00000 0.00002 0.00001 3.12696 D3 -0.00467 -0.00000 0.00001 -0.00002 -0.00001 -0.00468 D4 3.13210 -0.00000 0.00003 0.00000 0.00003 3.13213 D5 -2.79281 0.00000 0.00005 0.00011 0.00016 -2.79265 D6 -0.71286 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-3.13907 D78 0.00277 0.00000 0.00000 -0.00001 -0.00000 0.00277 D79 0.00225 0.00000 -0.00000 0.00000 0.00000 0.00226 D80 -3.13910 0.00000 0.00000 0.00000 0.00001 -3.13909 D81 -0.00025 0.00000 -0.00000 0.00001 0.00001 -0.00025 D82 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D83 3.13218 0.00000 0.00000 0.00001 0.00001 3.13219 D84 -0.00881 -0.00000 0.00000 0.00000 0.00000 -0.00881 D85 0.00236 0.00000 -0.00001 0.00002 0.00001 0.00237 D86 -3.13390 -0.00000 -0.00003 -0.00000 -0.00003 -3.13393 D87 3.13787 0.00000 0.00000 0.00002 0.00002 3.13790 D88 0.00161 0.00000 -0.00002 -0.00000 -0.00002 0.00159 D89 -3.03276 -0.00000 -0.00016 -0.00010 -0.00026 -3.03302 D90 0.10969 -0.00000 -0.00016 -0.00009 -0.00025 0.10943 D91 0.11514 -0.00000 -0.00017 -0.00010 -0.00027 0.11487 D92 -3.02559 -0.00000 -0.00017 -0.00009 -0.00026 -3.02586 D93 3.14142 0.00000 -0.00000 0.00000 0.00000 3.14142 D94 0.00168 0.00000 -0.00000 -0.00000 -0.00000 0.00168 D95 -0.00042 0.00000 -0.00000 0.00000 -0.00000 -0.00042 D96 -3.14015 0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D97 3.14083 -0.00000 0.00000 -0.00001 -0.00001 3.14082 D98 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D99 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D100 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D101 -3.13552 0.00000 -0.00001 0.00000 -0.00001 -3.13553 D102 0.01495 -0.00000 -0.00003 -0.00000 -0.00003 0.01492 D103 0.00523 -0.00000 -0.00001 -0.00001 -0.00002 0.00521 D104 -3.12750 -0.00000 -0.00002 -0.00001 -0.00004 -3.12753 D105 3.13641 -0.00000 0.00001 -0.00000 0.00001 3.13642 D106 -0.00321 -0.00000 0.00001 -0.00000 0.00001 -0.00320 D107 -0.00435 0.00000 0.00001 0.00001 0.00002 -0.00434 D108 3.13921 0.00000 0.00001 0.00001 0.00002 3.13923 D109 -0.00254 -0.00000 0.00001 -0.00000 0.00000 -0.00253 D110 -3.14000 0.00000 -0.00000 0.00000 0.00000 -3.14000 D111 3.13031 -0.00000 0.00002 0.00000 0.00002 3.13034 D112 -0.00715 0.00000 0.00001 0.00001 0.00002 -0.00713 D113 0.00081 0.00000 -0.00000 0.00001 0.00000 0.00081 D114 -3.13962 -0.00000 -0.00000 -0.00001 -0.00001 -3.13962 D115 3.14039 0.00000 -0.00000 0.00001 0.00000 3.14039 D116 -0.00003 -0.00000 -0.00000 -0.00000 -0.00001 -0.00004 D117 -0.00110 0.00000 0.00000 0.00002 0.00002 -0.00108 D118 -3.14094 0.00000 -0.00000 0.00002 0.00002 -3.14092 D119 3.13639 0.00000 0.00001 0.00001 0.00002 3.13641 D120 -0.00345 0.00000 0.00000 0.00002 0.00002 -0.00343 D121 0.00196 -0.00000 -0.00000 -0.00002 -0.00002 0.00194 D122 -3.14139 -0.00000 0.00000 -0.00002 -0.00002 -3.14141 D123 -3.14080 -0.00000 -0.00000 -0.00001 -0.00001 -3.14081 D124 -0.00096 -0.00000 0.00000 -0.00001 -0.00001 -0.00097 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001294 0.000006 NO RMS Displacement 0.000219 0.000004 NO Predicted change in Energy=-9.077191D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740225 -1.725813 2.572307 2 9 0 -3.563234 -1.071496 1.753716 3 9 0 -7.003998 -1.084386 -1.411980 4 8 0 -0.860827 0.258440 -1.269280 5 7 0 -2.103696 2.031902 0.710505 6 7 0 1.541917 -1.033062 0.241425 7 7 0 -1.799384 2.729442 -0.403279 8 7 0 -3.482902 3.731390 0.711556 9 7 0 8.620963 0.985958 -1.665713 10 6 0 -1.547703 -0.221068 -0.144856 11 6 0 -0.889154 -1.576658 0.259376 12 6 0 -1.407452 0.798861 1.008012 13 6 0 -3.027249 -0.456035 -0.471911 14 6 0 -0.801398 -2.524494 -0.937808 15 6 0 0.471845 -1.400507 0.874813 16 6 0 -3.961907 -0.867175 0.477885 17 6 0 -3.505821 -0.270216 -1.770223 18 6 0 2.641039 -0.979372 1.066968 19 6 0 -5.299351 -1.084816 0.194458 20 6 0 -4.839527 -0.476607 -2.106121 21 6 0 -3.110375 2.640186 1.357185 22 6 0 2.392180 -1.322115 2.372690 23 6 0 -5.716636 -0.880703 -1.112197 24 6 0 3.933617 -0.568403 0.501185 25 6 0 -2.656133 3.736738 -0.358063 26 6 0 5.117731 -0.614078 1.250361 27 6 0 3.990229 -0.116046 -0.824329 28 6 0 6.323099 -0.215024 0.698387 29 6 0 5.191350 0.284615 -1.386604 30 6 0 6.367463 0.238743 -0.627169 31 6 0 7.610031 0.650727 -1.200658 32 1 0 -1.538710 -2.019442 1.021538 33 1 0 -0.346092 1.022686 1.144263 34 1 0 -1.815578 0.405755 1.939322 35 1 0 -0.137692 -2.107074 -1.696259 36 1 0 -1.789297 -2.680722 -1.378748 37 1 0 -0.406820 -3.493509 -0.621306 38 1 0 -1.037093 1.216748 -1.329884 39 1 0 -2.794602 0.037701 -2.528491 40 1 0 -5.988738 -1.402023 0.967619 41 1 0 -5.200160 -0.329563 -3.117821 42 1 0 -3.527457 2.261826 2.280248 43 1 0 3.074623 -1.353940 3.209862 44 1 0 -2.675196 4.499337 -1.124366 45 1 0 5.104465 -0.972440 2.274639 46 1 0 3.073280 -0.083791 -1.402337 47 1 0 7.235046 -0.254907 1.284536 48 1 0 5.226676 0.635248 -2.412680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429218 0.000000 3 F 8.732637 4.675538 0.000000 4 O 4.610685 4.267346 6.289841 0.000000 5 N 5.067012 3.584636 6.182973 2.934185 0.000000 6 N 2.560396 5.324572 8.704541 3.118235 4.785868 7 N 5.928998 4.712846 6.530755 2.781492 1.348956 8 N 7.146905 4.915309 6.332395 4.781252 2.188714 9 N 9.349896 12.821087 15.763569 9.517919 11.034434 10 C 3.857699 2.896579 5.667634 1.402161 2.473185 11 C 2.833156 3.104665 6.358229 2.388551 3.834101 12 C 3.665175 2.949865 6.381560 2.403521 1.446947 13 C 5.007341 2.370546 4.134378 2.416538 2.905321 14 C 3.916044 4.121073 6.385217 2.803235 5.017336 15 C 1.749096 4.142774 7.824167 3.020804 4.294396 16 C 5.218611 1.352195 3.587909 3.733134 3.451334 17 C 6.245417 3.614345 3.609495 2.743431 3.663293 18 C 2.536990 6.242845 9.959064 4.387858 5.630928 19 C 6.522386 2.333574 2.342320 4.862856 4.493601 20 C 7.387952 4.108669 2.352905 4.131664 4.659482 21 C 5.946898 3.760173 6.058136 4.198988 1.342239 22 C 1.712243 5.992737 10.132542 5.132656 5.850230 23 C 7.482034 3.589847 1.337407 4.990111 4.985865 24 C 3.978303 7.617394 11.115658 5.177345 6.576819 25 C 7.068364 5.329311 6.577074 4.018955 2.086502 26 C 4.705960 8.707568 12.419563 6.546223 7.709842 27 C 4.969005 8.038283 11.052422 4.885792 6.641183 28 C 6.079683 9.979320 13.521129 7.463556 8.721221 29 C 6.287076 9.399116 12.271973 6.053371 7.789004 30 C 6.764758 10.295829 13.459665 7.256781 8.761583 31 C 8.190082 11.684871 14.718189 8.480214 9.995833 32 H 2.772119 2.352314 6.055221 3.300927 4.102357 33 H 3.282322 3.886777 7.436521 2.583450 2.072640 34 H 3.387681 2.295870 6.353853 3.350877 2.058484 35 H 4.374558 4.970823 6.947867 2.510158 5.175791 36 H 4.787606 3.943196 5.453668 3.084269 5.164558 37 H 3.826176 4.633554 7.067658 3.834464 5.931549 38 H 5.200444 4.596307 6.395773 0.976267 2.442398 39 H 6.451599 4.489812 4.497187 2.318151 3.865913 40 H 6.925229 2.571044 2.606556 5.835779 5.191483 41 H 8.343575 5.192482 2.594896 4.753174 5.460832 42 H 5.848048 3.374840 6.075855 4.870690 2.131678 43 H 2.448301 6.801564 11.091108 6.176589 6.672757 44 H 8.005184 6.332941 7.071012 4.614990 3.127555 45 H 4.438780 8.683903 12.657747 7.046924 7.964306 46 H 4.892564 7.414819 10.126836 3.951205 5.978406 47 H 6.782671 10.839271 14.515840 8.504626 9.631776 48 H 7.110060 9.875948 12.391445 6.205404 8.089455 6 7 8 9 10 6 N 0.000000 7 N 5.073103 0.000000 8 N 6.940449 2.254105 0.000000 9 N 7.604375 10.640353 12.636944 0.000000 10 C 3.217809 2.972479 4.483343 10.352376 0.000000 11 C 2.491169 4.450856 5.925147 10.035701 1.560357 12 C 3.555611 2.423323 3.604873 10.380410 1.545649 13 C 4.660374 3.414619 4.375242 11.797685 1.533373 14 C 3.017629 5.374526 7.003353 10.081369 2.547845 15 C 1.296630 4.883490 6.480975 8.863273 2.551347 16 C 5.511398 4.288194 4.629347 12.897974 2.575586 17 C 5.487105 3.711928 4.708780 12.192120 2.545282 18 C 1.375672 5.969446 7.734355 6.862183 4.425958 19 C 6.841625 5.211106 5.173270 14.195898 3.864720 20 C 6.822275 4.735070 5.242802 13.546876 3.840308 21 C 6.031708 2.196792 1.321491 12.226966 3.589547 22 C 2.312745 6.456805 7.925520 7.773908 4.803438 23 C 7.385262 5.374065 5.439398 14.469194 4.330228 24 C 2.450227 6.675413 8.575385 5.392839 5.530178 25 C 6.382320 1.323144 1.351909 11.681166 4.115617 26 C 3.738976 7.858761 9.651129 4.830760 6.821224 27 C 2.823292 6.464804 8.544553 4.833844 5.580447 28 C 4.872135 8.709665 10.570336 3.508776 7.915845 29 C 4.207745 7.470908 9.566880 3.511699 6.871134 30 C 5.065357 8.541142 10.536625 2.591364 7.943167 31 C 6.460399 9.669227 11.670484 1.162171 9.259526 32 H 3.327429 4.964871 6.078489 10.930357 2.143526 33 H 2.933563 2.723960 4.167000 9.397095 2.156993 34 H 4.028129 3.299630 3.917553 11.056867 2.192821 35 H 2.780145 5.274932 7.146724 9.288801 2.819929 36 H 4.054224 5.497410 6.953622 11.040852 2.762382 37 H 3.255100 6.380586 7.964795 10.131993 3.498212 38 H 3.765893 1.930784 4.058680 9.666649 1.931924 39 H 5.255889 3.571058 4.961351 11.487328 2.702487 40 H 7.574579 6.041444 5.718103 15.035965 4.728112 41 H 7.565385 5.318978 5.839901 13.959322 4.710704 42 H 6.380568 3.225867 2.149977 12.836767 3.995663 43 H 3.356154 7.313325 8.666212 7.746499 5.822664 44 H 7.089207 2.102270 2.147729 11.842302 4.951051 45 H 4.102363 8.278786 9.915246 5.632714 7.118275 46 H 2.438881 5.714477 7.874495 5.656017 4.790990 47 H 5.839976 9.663125 11.449597 3.487762 8.898369 48 H 4.837870 7.601898 9.757238 3.493157 7.195033 11 12 13 14 15 11 C 0.000000 12 C 2.544047 0.000000 13 C 2.522306 2.527584 0.000000 14 C 1.529492 3.898487 3.074084 0.000000 15 C 1.504031 2.895983 3.866439 2.483967 0.000000 16 C 3.161158 3.095473 1.394537 3.839233 4.483319 17 C 3.559917 3.642069 1.396128 3.617815 4.908727 18 C 3.670316 4.422201 5.896738 4.272810 2.218035 19 C 4.438014 4.399658 2.449870 4.856571 5.819730 20 C 4.734040 4.806639 2.440372 4.676033 6.160376 21 C 4.890888 2.532262 3.597095 6.105103 5.421456 22 C 3.911271 4.560492 6.181591 4.754372 2.436692 23 C 5.066572 5.087759 2.796982 5.185752 6.520407 24 C 4.932967 5.536542 7.029452 5.321405 3.579924 25 C 5.633437 3.472245 4.210705 6.555850 6.139667 26 C 6.163706 6.680803 8.326578 6.593471 4.726919 27 C 5.207319 5.773169 7.034542 5.364064 4.112900 28 C 7.352779 7.802899 9.426382 7.666109 5.972743 29 C 6.568570 7.038666 8.302446 6.633667 5.497943 30 C 7.532605 7.964726 9.421648 7.689249 6.300905 31 C 8.906687 9.285211 10.719502 8.994623 7.711604 32 H 1.094930 2.821390 2.624953 2.153543 2.108777 33 H 2.799022 1.093228 3.462259 4.138213 2.571669 34 H 2.758703 1.090155 2.832821 4.229988 3.102912 35 H 2.161144 4.167713 3.546054 1.090867 2.735176 36 H 2.170868 4.236736 2.702612 1.093060 3.439514 37 H 2.163924 4.698976 4.014376 1.093095 2.718655 38 H 3.217258 2.403654 2.737708 3.769107 3.740001 39 H 3.742872 3.874326 2.127774 3.614966 4.931592 40 H 5.151491 5.082687 3.426011 5.639068 6.461250 41 H 5.616536 5.716684 3.426131 5.377665 7.018525 42 H 5.077256 2.872851 3.900174 6.379353 5.601995 43 H 4.946362 5.437985 7.182933 5.796283 3.497009 44 H 6.482468 4.455079 5.010524 7.271871 6.979164 45 H 6.352151 6.866360 8.598545 6.899848 4.858386 46 H 4.548716 5.163895 6.182290 4.602819 3.699543 47 H 8.294612 8.710893 10.413465 8.641427 6.871765 48 H 7.031058 7.465892 8.548963 6.963971 6.128648 16 17 18 19 20 16 C 0.000000 17 C 2.370309 0.000000 18 C 6.630121 6.807088 0.000000 19 C 1.384362 2.782139 7.988880 0.000000 20 C 2.756782 1.390754 8.141261 2.423638 0.000000 21 C 3.714816 4.290396 6.801779 4.474281 4.969794 22 C 6.646178 7.283999 1.372703 7.997541 8.548229 23 C 2.368041 2.386084 8.637664 1.386772 1.385821 24 C 7.901208 7.784179 1.469613 9.252484 9.152842 25 C 4.857970 4.332649 7.234116 5.526234 5.057192 26 C 9.115953 9.143731 2.510194 10.481037 10.508656 27 C 8.092985 7.557066 2.478436 9.395357 8.929590 28 C 10.308019 10.134335 3.778577 11.665840 11.512510 29 C 9.411963 8.723290 3.757894 10.697192 10.085418 30 C 10.447013 9.952254 4.270848 11.770363 11.326767 31 C 11.791152 11.168469 5.700020 13.100023 12.533245 32 H 2.737729 3.837088 4.307449 3.962324 4.801873 33 H 4.133975 4.488843 3.596826 5.466121 5.744896 34 H 2.891864 4.132140 4.747738 4.171694 5.127225 35 H 4.570434 3.837162 4.077804 5.591292 4.993362 36 H 3.384712 2.985004 5.338914 4.164418 3.832897 37 H 4.554612 4.616648 4.296580 5.513995 5.563746 38 H 4.020610 2.915404 4.908818 5.078156 4.234206 39 H 3.349582 1.084259 6.596056 3.866300 2.150495 40 H 2.152660 3.865441 8.640692 1.083351 3.409539 41 H 3.840755 2.165716 8.911740 3.398741 1.084073 42 H 3.637019 4.776821 7.073030 4.323209 5.334864 43 H 7.563953 8.323337 2.218173 8.904411 9.574087 44 H 5.746502 4.884230 7.942326 6.309378 5.514361 45 H 9.243294 9.538923 2.743535 10.610333 10.877494 46 H 7.324123 6.592015 2.662023 8.582119 7.953749 47 H 11.242655 11.166826 4.655865 12.609050 12.543564 48 H 9.748984 8.802790 4.626064 10.979665 10.132060 21 22 23 24 25 21 C 0.000000 22 C 6.856326 0.000000 23 C 5.028629 8.836978 0.000000 24 C 7.787529 2.539023 9.789173 0.000000 25 C 2.085865 7.650783 5.590721 7.918166 0.000000 26 C 8.848919 3.031430 11.092172 1.401955 9.052601 27 C 7.923029 3.772173 9.741191 1.401720 7.696458 28 C 9.878090 4.413736 12.193300 2.423508 9.867072 29 C 9.055150 4.954718 10.973488 2.423486 8.634700 30 C 9.976674 5.219034 12.145529 2.801478 9.681616 31 C 11.199447 6.624718 13.414662 4.230670 10.753025 32 H 4.928988 4.214709 4.827485 5.685300 6.023748 33 H 3.209814 3.808577 6.128397 4.610967 3.867732 34 H 2.647275 4.569308 5.117128 6.005869 4.132790 35 H 6.379408 4.855179 5.741927 4.875636 6.502573 36 H 6.127205 5.779607 4.328408 6.383399 6.555685 37 H 6.988981 4.638250 5.938171 5.353094 7.576620 38 H 3.680355 5.649318 5.132720 5.589949 3.148980 39 H 4.687336 7.264529 3.374558 7.403730 4.291015 40 H 4.977568 8.498259 2.161352 9.968229 6.266621 41 H 5.763011 9.422022 2.143136 9.827519 5.533818 42 H 1.081277 6.920642 5.116315 8.175750 3.145672 43 H 7.592078 1.080554 9.807669 2.948198 8.454977 44 H 3.131120 8.473311 6.180238 8.485329 1.081268 45 H 9.020886 2.736489 11.339105 2.163162 9.451685 46 H 7.298808 4.030902 8.830735 2.144394 6.965136 47 H 10.743118 5.077042 13.186433 3.407544 10.791978 48 H 9.366861 5.896220 11.124093 3.407549 8.716615 26 27 28 29 30 26 C 0.000000 27 C 2.413221 0.000000 28 C 1.384497 2.787605 0.000000 29 C 2.786872 1.385416 2.424392 0.000000 30 C 2.411277 2.411637 1.401774 1.400745 0.000000 31 C 3.717363 3.719211 2.451956 2.453289 1.429193 32 H 6.807027 6.131827 8.072694 7.510096 8.386013 33 H 5.704701 4.896502 6.797708 6.132968 6.987443 34 H 7.041697 6.451157 8.256110 7.757158 8.577700 35 H 6.207341 4.665210 7.145348 5.849339 6.997347 36 H 7.673999 6.347272 8.729554 7.584374 8.696027 37 H 6.504992 5.548199 7.601438 6.797015 7.734381 38 H 6.920364 5.225503 7.767642 6.298063 7.501850 39 H 8.792585 6.997266 9.675178 8.070954 9.359427 40 H 11.137973 10.219813 12.371854 11.549090 12.566271 41 H 11.208070 9.474647 12.139277 10.552621 11.846359 42 H 9.169011 8.473976 10.279617 9.662959 10.509776 43 H 2.925975 4.318033 4.261131 5.319107 5.301155 44 H 9.618526 8.112932 10.320704 8.928337 10.008474 45 H 1.085240 3.402725 2.131507 3.872007 3.388602 46 H 3.390839 1.084403 3.871897 2.149929 3.399494 47 H 2.147835 3.872393 1.084808 3.406283 2.156619 48 H 3.871764 2.148512 3.406441 1.084907 2.155612 31 32 33 34 35 31 C 0.000000 32 H 9.786083 0.000000 33 H 8.302824 3.269853 0.000000 34 H 9.937886 2.607789 1.781043 0.000000 35 H 8.238829 3.058913 4.231713 4.727268 0.000000 36 H 9.973847 2.502291 4.707829 4.531735 1.776987 37 H 9.043243 2.480521 4.849426 4.872953 1.774868 38 H 8.666592 4.031592 2.576149 3.457088 3.462795 39 H 10.506917 4.290898 4.522667 4.588606 3.514519 40 H 13.922705 4.492979 6.144092 4.650541 6.467463 41 H 12.989899 5.778944 6.599690 6.129501 5.550582 42 H 11.779473 4.885562 3.598197 2.547893 6.811050 43 H 6.636362 5.149223 4.649337 5.350221 5.912377 44 H 10.981963 6.956362 4.760095 5.184837 7.100046 45 H 4.581509 6.840924 5.913277 7.063912 6.673503 46 H 4.600250 5.558090 4.404721 5.941992 3.806627 47 H 2.671512 8.953298 7.689315 9.098297 8.165349 48 H 2.673877 8.038139 6.622514 8.281662 6.067128 36 37 38 39 40 36 H 0.000000 37 H 1.773579 0.000000 38 H 3.969695 4.804774 0.000000 39 H 3.118072 4.669936 2.432211 0.000000 40 H 4.977531 6.169019 6.054359 4.949555 0.000000 41 H 4.492918 6.262527 4.787372 2.503778 4.296841 42 H 6.390480 7.161094 4.508565 5.348624 4.604854 43 H 6.817141 5.601432 6.642585 8.325452 9.336727 44 H 7.238976 8.323712 3.674372 4.678891 7.083925 45 H 7.986828 6.716885 7.450091 9.299769 11.178192 46 H 5.512645 4.934296 4.311823 5.976204 9.459101 47 H 9.716811 8.515802 8.799388 10.733994 13.277227 48 H 7.828700 7.210543 6.383211 8.044338 11.889592 41 42 43 44 45 41 H 0.000000 42 H 6.217104 0.000000 43 H 10.467136 7.584550 0.000000 44 H 5.802377 4.162235 9.279374 0.000000 45 H 11.648056 9.217949 2.267254 10.100331 0.000000 46 H 8.452993 7.914107 4.783896 7.357126 4.293666 47 H 13.191689 11.097606 4.714221 11.252490 2.456529 48 H 10.495093 10.064998 6.340440 8.889911 4.956870 46 47 48 46 H 0.000000 47 H 4.956699 0.000000 48 H 2.484940 4.300620 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757623 0.0628099 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1608406208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= 0.000003 -0.000009 0.000005 Rot= 1.000000 -0.000008 -0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2298 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2080 121. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036885 A.U. after 5 cycles NFock= 5 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 -0.000003572 -0.000001671 -0.000011721 2 9 0.000001250 -0.000000260 -0.000003779 3 9 -0.000008772 -0.000001181 -0.000001909 4 8 0.000000567 0.000004642 -0.000006327 5 7 0.000000647 0.000010572 0.000017475 6 7 0.000005535 -0.000000337 0.000004308 7 7 -0.000001671 -0.000001212 -0.000005182 8 7 0.000007533 0.000002361 -0.000000599 9 7 -0.000006261 -0.000004996 0.000001055 10 6 -0.000001846 -0.000011588 0.000011283 11 6 -0.000000938 0.000010405 -0.000003005 12 6 -0.000000976 -0.000004639 -0.000007050 13 6 -0.000002004 0.000003490 -0.000011030 14 6 -0.000000605 -0.000000645 -0.000000562 15 6 0.000001789 -0.000000157 0.000009693 16 6 0.000002898 -0.000001836 0.000009379 17 6 0.000006897 0.000001371 0.000007037 18 6 -0.000005060 0.000002202 -0.000004137 19 6 -0.000006834 -0.000000205 -0.000005178 20 6 -0.000010294 -0.000001988 0.000000220 21 6 -0.000001196 -0.000017471 -0.000009814 22 6 0.000002618 -0.000002189 0.000002579 23 6 0.000016802 0.000003104 0.000001717 24 6 0.000000764 -0.000000654 -0.000003594 25 6 -0.000004130 0.000000830 0.000003257 26 6 0.000001487 0.000003920 -0.000005554 27 6 -0.000002491 -0.000002951 0.000006311 28 6 -0.000007315 -0.000001456 -0.000002714 29 6 0.000005181 -0.000000312 0.000004503 30 6 -0.000002207 -0.000003061 -0.000001415 31 6 0.000010690 0.000012500 -0.000001331 32 1 0.000000854 -0.000004056 0.000002104 33 1 0.000000448 -0.000000219 -0.000000887 34 1 -0.000001711 -0.000001491 0.000002994 35 1 -0.000000457 0.000001233 0.000000068 36 1 -0.000001122 0.000000125 -0.000002044 37 1 0.000000292 -0.000000861 -0.000001732 38 1 0.000003108 0.000002759 -0.000000495 39 1 0.000000045 0.000000351 -0.000000288 40 1 0.000001900 -0.000000740 -0.000000063 41 1 0.000001196 0.000001063 0.000000897 42 1 -0.000001924 0.000003233 0.000003503 43 1 -0.000000070 -0.000001091 -0.000000993 44 1 -0.000001000 0.000001528 0.000002075 45 1 0.000000404 -0.000000800 0.000002423 46 1 -0.000000937 0.000001260 -0.000001353 47 1 0.000000823 -0.000000099 0.000000242 48 1 -0.000000335 0.000001219 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017475 RMS 0.000004890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010111 RMS 0.000002347 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= -8.44D-09 DEPred=-9.08D-09 R= 9.30D-01 Trust test= 9.30D-01 RLast= 9.58D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00158 0.00342 0.00404 0.00486 0.00714 Eigenvalues --- 0.00805 0.00971 0.01286 0.01495 0.01702 Eigenvalues --- 0.01736 0.01799 0.01949 0.02005 0.02061 Eigenvalues --- 0.02074 0.02136 0.02143 0.02174 0.02177 Eigenvalues --- 0.02181 0.02182 0.02198 0.02211 0.02216 Eigenvalues --- 0.02236 0.02244 0.02270 0.02276 0.02284 Eigenvalues --- 0.02396 0.02479 0.02524 0.02596 0.02810 Eigenvalues --- 0.03436 0.03910 0.04893 0.04975 0.05486 Eigenvalues --- 0.05634 0.05711 0.05922 0.06050 0.06561 Eigenvalues --- 0.06744 0.08204 0.08272 0.09381 0.12778 Eigenvalues --- 0.14876 0.15809 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16050 0.16084 0.16305 0.16444 0.16969 Eigenvalues --- 0.17814 0.18942 0.20585 0.21981 0.22356 Eigenvalues --- 0.22683 0.23412 0.23528 0.24162 0.24279 Eigenvalues --- 0.24442 0.24648 0.24751 0.24960 0.25005 Eigenvalues --- 0.25028 0.25409 0.25657 0.25893 0.26862 Eigenvalues --- 0.27490 0.28570 0.29305 0.29890 0.30836 Eigenvalues --- 0.31935 0.33362 0.33558 0.34418 0.34457 Eigenvalues --- 0.34473 0.34541 0.34755 0.35034 0.35295 Eigenvalues --- 0.35397 0.35404 0.35469 0.35473 0.35520 Eigenvalues --- 0.35580 0.35653 0.35861 0.35880 0.36014 Eigenvalues --- 0.36502 0.41321 0.41695 0.42355 0.42903 Eigenvalues --- 0.42973 0.43838 0.45412 0.46357 0.46560 Eigenvalues --- 0.46889 0.47263 0.47528 0.47614 0.47971 Eigenvalues --- 0.48126 0.48893 0.48994 0.50204 0.52568 Eigenvalues --- 0.53517 0.54414 0.56376 0.57954 0.61208 Eigenvalues --- 0.63953 0.66293 1.27118 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.04925816D-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: 1.77684 -0.77684 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021163 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30531 -0.00001 0.00001 -0.00001 0.00000 3.30531 R2 3.23567 0.00000 -0.00000 -0.00000 -0.00000 3.23567 R3 2.55528 -0.00000 0.00001 -0.00000 0.00000 2.55528 R4 2.52733 0.00001 0.00000 0.00001 0.00001 2.52734 R5 2.64970 0.00001 -0.00001 0.00001 0.00000 2.64970 R6 1.84488 0.00000 -0.00000 0.00000 0.00000 1.84488 R7 2.54916 0.00001 -0.00000 0.00000 -0.00000 2.54916 R8 2.73433 0.00000 0.00000 -0.00000 0.00000 2.73434 R9 2.53646 -0.00001 -0.00000 -0.00000 -0.00000 2.53646 R10 2.45028 -0.00000 -0.00001 0.00000 -0.00001 2.45027 R11 2.59964 -0.00001 0.00001 -0.00000 0.00000 2.59965 R12 2.50038 0.00000 -0.00000 0.00000 -0.00000 2.50038 R13 2.49726 0.00000 -0.00000 0.00000 -0.00000 2.49725 R14 2.55474 -0.00001 0.00000 -0.00000 -0.00000 2.55474 R15 2.19618 -0.00001 -0.00000 -0.00000 -0.00000 2.19618 R16 2.94865 -0.00000 -0.00000 -0.00001 -0.00001 2.94864 R17 2.92085 -0.00000 0.00000 -0.00001 -0.00001 2.92085 R18 2.89765 -0.00000 -0.00000 -0.00000 -0.00000 2.89765 R19 2.89032 0.00000 -0.00000 -0.00000 -0.00000 2.89032 R20 2.84221 0.00000 -0.00001 0.00000 -0.00000 2.84220 R21 2.06912 0.00000 0.00000 0.00000 0.00000 2.06912 R22 2.06590 0.00000 0.00000 -0.00000 0.00000 2.06590 R23 2.06009 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63529 0.00000 -0.00001 -0.00000 -0.00001 2.63528 R25 2.63830 -0.00001 0.00000 -0.00000 -0.00000 2.63830 R26 2.06144 -0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06558 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61606 0.00000 0.00001 0.00000 0.00001 2.61607 R30 2.62814 0.00000 -0.00000 0.00000 -0.00000 2.62814 R31 2.04895 0.00000 -0.00000 -0.00000 -0.00000 2.04895 R32 2.59403 0.00000 -0.00000 0.00000 -0.00000 2.59403 R33 2.77717 0.00000 -0.00000 0.00000 -0.00000 2.77716 R34 2.62062 -0.00000 -0.00001 -0.00000 -0.00001 2.62061 R35 2.04724 -0.00000 -0.00000 -0.00000 -0.00000 2.04724 R36 2.61882 -0.00000 0.00000 -0.00000 0.00000 2.61882 R37 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 -0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 -0.00000 0.00000 -0.00000 2.64931 R41 2.64887 -0.00001 -0.00001 -0.00000 -0.00001 2.64886 R42 2.04330 0.00000 -0.00000 -0.00000 -0.00000 2.04330 R43 2.61632 -0.00000 0.00000 -0.00000 -0.00000 2.61632 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R46 2.04922 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 -0.00001 -0.00000 -0.00001 2.64896 R48 2.04999 0.00000 -0.00000 0.00000 0.00000 2.04999 R49 2.64702 -0.00000 -0.00000 -0.00000 -0.00000 2.64702 R50 2.05018 0.00000 -0.00000 0.00000 -0.00000 2.05018 R51 2.70078 0.00001 0.00001 0.00000 0.00001 2.70079 A1 1.56184 0.00000 -0.00000 -0.00000 -0.00000 1.56184 A2 1.87237 0.00001 0.00002 0.00002 0.00004 1.87241 A3 2.09655 -0.00000 -0.00001 -0.00001 -0.00002 2.09653 A4 1.90991 -0.00000 0.00000 -0.00000 0.00000 1.90991 A5 2.27577 0.00000 0.00001 0.00001 0.00002 2.27579 A6 1.95766 0.00000 0.00001 -0.00000 0.00000 1.95766 A7 1.79197 -0.00000 -0.00000 -0.00000 -0.00000 1.79196 A8 1.78996 0.00000 -0.00000 -0.00000 -0.00001 1.78996 A9 1.87350 -0.00000 -0.00000 0.00001 0.00001 1.87350 A10 1.90501 -0.00000 0.00002 0.00000 0.00002 1.90503 A11 1.93268 0.00000 -0.00000 0.00000 -0.00000 1.93267 A12 1.91957 0.00000 -0.00000 0.00000 -0.00000 1.91957 A13 1.90643 0.00000 -0.00000 0.00000 -0.00000 1.90642 A14 1.92598 -0.00000 0.00000 -0.00002 -0.00002 1.92596 A15 1.93887 -0.00000 -0.00000 -0.00001 -0.00001 1.93886 A16 1.96727 0.00000 -0.00000 0.00001 0.00001 1.96728 A17 1.85592 0.00000 0.00000 0.00001 0.00001 1.85594 A18 1.91872 0.00000 0.00000 0.00001 0.00001 1.91873 A19 1.90528 -0.00000 -0.00000 -0.00001 -0.00001 1.90527 A20 1.87481 -0.00000 -0.00000 -0.00001 -0.00001 1.87480 A21 1.94475 -0.00000 0.00002 -0.00002 0.00000 1.94475 A22 1.89474 0.00000 -0.00001 -0.00000 -0.00001 1.89473 A23 1.87842 0.00000 -0.00000 0.00001 0.00000 1.87843 A24 1.89247 0.00000 0.00000 0.00000 0.00001 1.89248 A25 1.94473 0.00000 -0.00001 0.00000 -0.00000 1.94473 A26 1.90797 0.00000 -0.00000 0.00000 -0.00000 1.90797 A27 2.14911 -0.00001 0.00001 -0.00001 -0.00001 2.14910 A28 2.10448 0.00000 -0.00001 0.00001 0.00000 2.10448 A29 2.02958 0.00000 -0.00000 0.00001 0.00000 2.02958 A30 1.91983 -0.00000 -0.00000 0.00000 -0.00000 1.91983 A31 1.93101 0.00000 0.00000 -0.00000 0.00000 1.93101 A32 1.92137 0.00000 0.00001 0.00000 0.00001 1.92138 A33 1.90086 0.00000 -0.00000 -0.00000 -0.00001 1.90085 A34 1.89748 0.00000 -0.00000 0.00000 -0.00000 1.89748 A35 1.89267 -0.00000 -0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 0.00000 -0.00000 0.00000 -0.00000 1.98248 A37 2.11085 -0.00000 -0.00001 -0.00001 -0.00002 2.11083 A38 2.18964 0.00000 0.00001 0.00000 0.00002 2.18966 A39 2.08238 -0.00000 -0.00000 -0.00000 -0.00000 2.08238 A40 2.04234 0.00000 -0.00000 0.00001 0.00000 2.04234 A41 2.15846 -0.00000 0.00001 -0.00000 0.00000 2.15847 A42 2.13362 -0.00000 -0.00000 -0.00000 -0.00000 2.13361 A43 2.05250 0.00000 -0.00000 0.00000 0.00000 2.05250 A44 2.09703 0.00000 0.00000 -0.00000 0.00000 2.09703 A45 2.00009 -0.00000 -0.00001 -0.00000 -0.00001 2.00008 A46 2.07442 -0.00000 -0.00000 -0.00000 -0.00001 2.07442 A47 2.20866 0.00000 0.00001 0.00000 0.00002 2.20867 A48 2.04932 -0.00000 -0.00000 -0.00000 -0.00000 2.04932 A49 2.11145 -0.00000 -0.00001 -0.00000 -0.00001 2.11144 A50 2.12241 0.00000 0.00001 0.00001 0.00001 2.12242 A51 2.06804 -0.00000 0.00000 -0.00000 0.00000 2.06804 A52 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09247 0.00000 -0.00000 0.00000 0.00000 2.09247 A54 1.92864 -0.00000 -0.00000 0.00000 0.00000 1.92864 A55 2.14363 0.00001 -0.00001 0.00001 0.00000 2.14363 A56 2.21090 -0.00000 0.00001 -0.00001 -0.00001 2.21089 A57 1.92268 -0.00000 0.00001 -0.00000 0.00000 1.92269 A58 2.10838 0.00000 -0.00001 -0.00000 -0.00001 2.10837 A59 2.25211 0.00000 -0.00000 0.00000 0.00000 2.25211 A60 2.06966 -0.00000 0.00001 -0.00000 0.00000 2.06967 A61 2.08619 -0.00000 -0.00000 -0.00000 -0.00001 2.08618 A62 2.12733 0.00000 -0.00000 0.00001 0.00000 2.12733 A63 2.12708 0.00000 0.00001 0.00000 0.00001 2.12709 A64 2.08269 -0.00000 -0.00000 0.00000 -0.00000 2.08268 A65 2.07342 -0.00000 -0.00001 -0.00000 -0.00001 2.07341 A66 2.00426 -0.00000 0.00000 0.00000 0.00001 2.00426 A67 2.12248 0.00000 0.00000 0.00000 0.00001 2.12249 A68 2.15643 -0.00000 -0.00001 -0.00001 -0.00001 2.15642 A69 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.09994 -0.00000 0.00000 0.00000 0.00001 2.09995 A71 2.07386 -0.00000 -0.00001 -0.00000 -0.00001 2.07385 A72 2.10846 0.00000 0.00000 0.00000 0.00001 2.10847 A73 2.07087 0.00000 -0.00000 0.00000 0.00000 2.07087 A74 2.10385 -0.00000 -0.00000 -0.00001 -0.00001 2.10384 A75 2.09193 0.00000 0.00000 0.00000 0.00001 2.09193 A76 2.10119 -0.00000 -0.00000 -0.00000 -0.00001 2.10118 A77 2.09006 -0.00000 -0.00000 0.00000 -0.00000 2.09006 A78 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A79 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10080 A80 2.08979 -0.00000 -0.00000 0.00000 -0.00000 2.08979 A81 2.09060 -0.00000 -0.00001 -0.00000 -0.00001 2.09059 A82 2.09472 0.00000 0.00000 0.00000 0.00001 2.09472 A83 2.09786 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14047 0.00000 0.00001 0.00002 0.00003 3.14050 A85 3.14103 0.00001 -0.00037 0.00048 0.00011 3.14114 D1 0.00639 0.00000 0.00000 0.00004 0.00004 0.00643 D2 3.12696 0.00000 0.00001 0.00001 0.00002 3.12698 D3 -0.00468 -0.00000 -0.00001 -0.00002 -0.00003 -0.00471 D4 3.13213 -0.00000 0.00002 -0.00000 0.00002 3.13215 D5 -2.79265 0.00000 0.00012 0.00009 0.00021 -2.79244 D6 -0.71270 0.00000 0.00013 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-0.00001 0.00000 -0.00001 -3.13963 D115 3.14039 -0.00000 0.00000 -0.00001 -0.00000 3.14039 D116 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00005 D117 -0.00108 -0.00000 0.00001 -0.00001 0.00000 -0.00108 D118 -3.14092 -0.00000 0.00002 -0.00002 -0.00001 -3.14092 D119 3.13641 0.00000 0.00001 0.00000 0.00002 3.13642 D120 -0.00343 -0.00000 0.00002 -0.00001 0.00001 -0.00342 D121 0.00194 0.00000 -0.00002 0.00001 -0.00001 0.00193 D122 -3.14141 0.00000 -0.00002 0.00002 0.00000 -3.14141 D123 -3.14081 0.00000 -0.00001 0.00000 -0.00000 -3.14081 D124 -0.00097 0.00000 -0.00001 0.00001 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001145 0.000006 NO RMS Displacement 0.000212 0.000004 NO Predicted change in Energy=-4.414305D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740230 -1.726161 2.572217 2 9 0 -3.563135 -1.071720 1.753702 3 9 0 -7.004060 -1.084286 -1.411831 4 8 0 -0.860847 0.258368 -1.269318 5 7 0 -2.103571 2.031890 0.710464 6 7 0 1.541882 -1.033071 0.241425 7 7 0 -1.799054 2.729454 -0.403248 8 7 0 -3.482663 3.731470 0.711392 9 7 0 8.620853 0.986142 -1.665736 10 6 0 -1.547703 -0.221121 -0.144873 11 6 0 -0.889185 -1.576721 0.259351 12 6 0 -1.407426 0.798797 1.007997 13 6 0 -3.027261 -0.456053 -0.471890 14 6 0 -0.801483 -2.524552 -0.937841 15 6 0 0.471824 -1.400612 0.874774 16 6 0 -3.961873 -0.867274 0.477910 17 6 0 -3.505892 -0.270108 -1.770161 18 6 0 2.641010 -0.979445 1.066966 19 6 0 -5.299338 -1.084881 0.194529 20 6 0 -4.839616 -0.476456 -2.106012 21 6 0 -3.110358 2.640166 1.356978 22 6 0 2.392164 -1.322359 2.372646 23 6 0 -5.716680 -0.880640 -1.112082 24 6 0 3.933567 -0.568389 0.501207 25 6 0 -2.655731 3.736813 -0.358099 26 6 0 5.117641 -0.613763 1.250462 27 6 0 3.990206 -0.116243 -0.824374 28 6 0 6.322990 -0.214649 0.698491 29 6 0 5.191311 0.284481 -1.386646 30 6 0 6.367385 0.238894 -0.627137 31 6 0 7.609937 0.650948 -1.200622 32 1 0 -1.538735 -2.019503 1.021522 33 1 0 -0.346058 1.022556 1.144293 34 1 0 -1.815617 0.405716 1.939292 35 1 0 -0.137811 -2.107129 -1.696318 36 1 0 -1.789402 -2.680776 -1.378744 37 1 0 -0.406892 -3.493573 -0.621368 38 1 0 -1.036912 1.216719 -1.329838 39 1 0 -2.794706 0.037878 -2.528433 40 1 0 -5.988679 -1.402156 0.967700 41 1 0 -5.200296 -0.329313 -3.117680 42 1 0 -3.527623 2.261778 2.279948 43 1 0 3.074613 -1.354295 3.209807 44 1 0 -2.674614 4.499473 -1.124345 45 1 0 5.104364 -0.971919 2.274815 46 1 0 3.073290 -0.084200 -1.402449 47 1 0 7.234902 -0.254301 1.284712 48 1 0 5.226651 0.634944 -2.412779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429132 0.000000 3 F 8.732621 4.675546 0.000000 4 O 4.610770 4.267335 6.289842 0.000000 5 N 5.067176 3.584838 6.182999 2.934157 0.000000 6 N 2.560393 5.324440 8.704539 3.118215 4.785740 7 N 5.929069 4.713103 6.530998 2.781469 1.348956 8 N 7.147113 4.915640 6.332442 4.781168 2.188714 9 N 9.349922 12.820955 15.763535 9.517848 11.034182 10 C 3.857767 2.896562 5.667633 1.402162 2.473186 11 C 2.833139 3.104532 6.358227 2.388553 3.834098 12 C 3.665327 2.949913 6.381527 2.403534 1.446949 13 C 5.007370 2.370541 4.134380 2.416535 2.905344 14 C 3.915969 4.120903 6.385217 2.803221 5.017320 15 C 1.749096 4.142653 7.824159 3.020820 4.294383 16 C 5.218581 1.352197 3.587912 3.733128 3.451452 17 C 6.245470 3.614342 3.609497 2.743428 3.663222 18 C 2.536992 6.242718 9.959056 4.387870 5.630833 19 C 6.522348 2.333581 2.342321 4.862857 4.493704 20 C 7.387982 4.108666 2.352906 4.131662 4.659428 21 C 5.947154 3.760385 6.057951 4.198892 1.342237 22 C 1.712241 5.992619 10.132520 5.132706 5.850253 23 C 7.482022 3.589845 1.337412 4.990108 4.985885 24 C 3.978307 7.617258 11.115645 5.177324 6.576646 25 C 7.068478 5.329641 6.577334 4.018894 2.086497 26 C 4.705974 8.707401 12.419535 6.546161 7.709539 27 C 4.969005 8.038182 11.052426 4.885798 6.641109 28 C 6.079698 9.979153 13.521095 7.463479 8.720895 29 C 6.287082 9.399010 12.271970 6.053351 7.788878 30 C 6.764775 10.295694 13.459647 7.256728 8.761342 31 C 8.190106 11.684739 14.718171 8.480154 9.995573 32 H 2.772073 2.352142 6.055214 3.300936 4.102387 33 H 3.282443 3.886766 7.436501 2.583507 2.072635 34 H 3.387897 2.295882 6.353745 3.350892 2.058489 35 H 4.374527 4.970669 6.947843 2.510117 5.175740 36 H 4.787528 3.943020 5.453672 3.084276 5.164563 37 H 3.826045 4.633378 7.067681 3.834447 5.931546 38 H 5.200463 4.596408 6.395952 0.976267 2.442355 39 H 6.451685 4.489808 4.497190 2.318146 3.865774 40 H 6.925148 2.571041 2.606570 5.835774 5.191618 41 H 8.343618 5.192478 2.594893 4.753171 5.460739 42 H 5.848389 3.374967 6.075442 4.870589 2.131679 43 H 2.448295 6.801455 11.091082 6.176657 6.672822 44 H 8.005264 6.333310 7.071430 4.614947 3.127552 45 H 4.438806 8.683724 12.657722 7.046859 7.963944 46 H 4.892563 7.414756 10.126858 3.951266 5.978472 47 H 6.782684 10.839083 14.515793 8.504530 9.631381 48 H 7.110062 9.875860 12.391447 6.205396 8.089392 6 7 8 9 10 6 N 0.000000 7 N 5.072874 0.000000 8 N 6.940301 2.254108 0.000000 9 N 7.604362 10.639900 12.636561 0.000000 10 C 3.217767 2.972512 4.483329 10.352296 0.000000 11 C 2.491176 4.450847 5.925147 10.035688 1.560351 12 C 3.555530 2.423308 3.604879 10.380285 1.545646 13 C 4.660347 3.414771 4.375260 11.797617 1.533371 14 C 3.017705 5.374524 7.003321 10.081430 2.547830 15 C 1.296627 4.883408 6.480967 8.863265 2.551346 16 C 5.511328 4.288436 4.629536 12.897882 2.575576 17 C 5.487131 3.712023 4.708638 12.192088 2.545283 18 C 1.375673 5.969224 7.734244 6.862194 4.425938 19 C 6.841577 5.211380 5.173460 14.195825 3.864717 20 C 6.822301 4.735217 5.242684 13.546854 3.840306 21 C 6.031622 2.196790 1.321490 12.226770 3.589486 22 C 2.312740 6.456708 7.925562 7.773948 4.803455 23 C 7.385251 5.374292 5.439434 14.469148 4.330222 24 C 2.450220 6.675084 8.575164 5.392852 5.530130 25 C 6.382098 1.323143 1.351909 11.680644 4.115633 26 C 3.738988 7.858278 9.650745 4.830777 6.821139 27 C 2.823260 6.464586 8.544428 4.833842 5.580427 28 C 4.872137 8.709143 10.569903 3.508795 7.915751 29 C 4.207719 7.470620 9.566678 3.511691 6.871095 30 C 5.065351 8.540711 10.536280 2.591367 7.943098 31 C 6.460396 9.668769 11.670098 1.162169 9.259453 32 H 3.327431 4.964909 6.078546 10.930347 2.143533 33 H 2.933443 2.723892 4.167003 9.396971 2.156997 34 H 4.028109 3.299626 3.917579 11.056809 2.192817 35 H 2.780255 5.274873 7.146632 9.288889 2.819894 36 H 4.054298 5.497479 6.953611 11.040926 2.762383 37 H 3.255181 6.380576 7.964789 10.132065 3.498205 38 H 3.765714 1.930750 4.058607 9.666355 1.931950 39 H 5.255953 3.571038 4.961087 11.487316 2.702491 40 H 7.574499 6.041743 5.718385 15.035869 4.728100 41 H 7.565436 5.319083 5.839693 13.959324 4.710703 42 H 6.380556 3.225867 2.149973 12.836711 3.995577 43 H 3.356150 7.313262 8.666312 7.746569 5.822695 44 H 7.088950 2.102273 2.147721 11.841628 4.951091 45 H 4.102402 8.278247 9.914797 5.632729 7.118187 46 H 2.438830 5.714436 7.874527 5.656006 4.791015 47 H 5.839983 9.662523 11.449073 3.487793 8.898256 48 H 4.837831 7.601692 9.757104 3.493139 7.195007 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522296 2.527564 0.000000 14 C 1.529491 3.898474 3.074066 0.000000 15 C 1.504029 2.895985 3.866431 2.483973 0.000000 16 C 3.161091 3.095478 1.394533 3.839138 4.483260 17 C 3.559959 3.642016 1.396128 3.617886 4.908762 18 C 3.670321 4.422155 5.896721 4.272864 2.218037 19 C 4.437969 4.399654 2.449872 4.856502 5.819685 20 C 4.734071 4.806584 2.440369 4.676092 6.160401 21 C 4.890862 2.532273 3.596977 6.105032 5.421479 22 C 3.911261 4.560532 6.181588 4.754363 2.436688 23 C 5.066564 5.087722 2.796979 5.185746 6.520394 24 C 4.932967 5.536447 7.029415 5.321479 3.579919 25 C 5.633434 3.472236 4.210833 6.555839 6.139602 26 C 6.163728 6.680615 8.326512 6.593619 4.726933 27 C 5.207294 5.773155 7.034527 5.364058 4.112873 28 C 7.352792 7.802705 9.426307 7.666248 5.972749 29 C 6.568547 7.038620 8.302416 6.633678 5.497920 30 C 7.532604 7.964599 9.421594 7.689333 6.300901 31 C 8.906688 9.285079 10.719444 8.994712 7.711603 32 H 1.094933 2.821389 2.624950 2.153536 2.108769 33 H 2.798991 1.093228 3.462252 4.138196 2.571637 34 H 2.758720 1.090157 2.832759 4.229991 3.102967 35 H 2.161142 4.167691 3.546012 1.090867 2.735203 36 H 2.170872 4.236729 2.702605 1.093062 3.439521 37 H 2.163930 4.698972 4.014375 1.093096 2.718652 38 H 3.217242 2.403625 2.737833 3.769111 3.739922 39 H 3.742951 3.874260 2.127774 3.615103 4.931662 40 H 5.151415 5.082686 3.426007 5.638959 6.461171 41 H 5.616586 5.716617 3.426128 5.377762 7.018569 42 H 5.077228 2.872875 3.899947 6.379260 5.602071 43 H 4.946348 5.438055 7.182938 5.796258 3.497004 44 H 6.482476 4.455071 5.010718 7.271886 6.979080 45 H 6.352205 6.866125 8.598479 6.900063 4.858429 46 H 4.548670 5.163986 6.182309 4.602722 3.699501 47 H 8.294633 8.710650 10.413373 8.641601 6.871776 48 H 7.031016 7.465892 8.548942 6.963926 6.128612 16 17 18 19 20 16 C 0.000000 17 C 2.370306 0.000000 18 C 6.630056 6.807118 0.000000 19 C 1.384366 2.782142 7.988829 0.000000 20 C 2.756778 1.390753 8.141287 2.423637 0.000000 21 C 3.714833 4.290122 6.801759 4.474249 4.969505 22 C 6.646120 7.284033 1.372703 7.997487 8.548249 23 C 2.368037 2.386085 8.637650 1.386766 1.385822 24 C 7.901130 7.784191 1.469611 9.252425 9.152856 25 C 4.858244 4.332680 7.233904 5.526553 5.057291 26 C 9.115848 9.143718 2.510198 10.480954 10.508650 27 C 8.092933 7.557094 2.478430 9.395321 8.929620 28 C 10.307909 10.134310 3.778580 11.665753 11.512495 29 C 9.411902 8.723302 3.757893 10.697149 10.085435 30 C 10.446928 9.952245 4.270855 11.770299 11.326767 31 C 11.791067 11.168454 5.700032 13.099959 12.533241 32 H 2.737653 3.837132 4.307442 3.962268 4.801903 33 H 4.133963 4.488828 3.596743 5.466108 5.744875 34 H 2.891808 4.132047 4.747752 4.171617 5.127112 35 H 4.570335 3.837195 4.077899 5.591213 4.993387 36 H 3.384610 2.985107 5.338967 4.164340 3.832982 37 H 4.554530 4.616736 4.296629 5.513938 5.563830 38 H 4.020743 2.915544 4.908658 5.078320 4.234364 39 H 3.349579 1.084259 6.596124 3.866302 2.150496 40 H 2.152657 3.865443 8.640606 1.083350 3.409542 41 H 3.840750 2.165714 8.911791 3.398738 1.084072 42 H 3.636878 4.776433 7.073110 4.322971 5.334407 43 H 7.563901 8.323376 2.218173 8.904356 9.574109 44 H 5.746845 4.884363 7.942055 6.309803 5.514596 45 H 9.243186 9.538914 2.743551 10.610249 10.877494 46 H 7.324102 6.592071 2.662018 8.582110 7.953800 47 H 11.242528 11.166787 4.655866 12.608947 12.543537 48 H 9.748935 8.802806 4.626059 10.979632 10.132080 21 22 23 24 25 21 C 0.000000 22 C 6.856451 0.000000 23 C 5.028444 8.836956 0.000000 24 C 7.787429 2.539032 9.789151 0.000000 25 C 2.085859 7.650714 5.590954 7.917829 0.000000 26 C 8.848693 3.031440 11.092130 1.401953 9.052088 27 C 7.923011 3.772187 9.741187 1.401716 7.696229 28 C 9.877835 4.413753 12.193251 2.423509 9.866502 29 C 9.055078 4.954739 10.973475 2.423488 8.634383 30 C 9.976494 5.219060 12.145499 2.801487 9.681138 31 C 11.199242 6.624752 13.414630 4.230685 10.752504 32 H 4.929000 4.214678 4.827473 5.685293 6.023803 33 H 3.209868 3.808586 6.128374 4.610841 3.867682 34 H 2.647303 4.569404 5.117019 6.005838 4.132797 35 H 6.379300 4.855214 5.741897 4.875752 6.502493 36 H 6.127114 5.779594 4.328408 6.383476 6.555738 37 H 6.988944 4.638211 5.938187 5.353174 7.576614 38 H 3.680267 5.649236 5.132889 5.589723 3.148925 39 H 4.687000 7.264602 3.374560 7.403779 4.290896 40 H 4.977614 8.498162 2.161355 9.968137 6.267000 41 H 5.762657 9.422062 2.143137 9.827561 5.533849 42 H 1.081278 6.920875 5.115919 8.175765 3.145667 43 H 7.592270 1.080554 9.807645 2.948214 8.454950 44 H 3.131112 8.473187 6.180609 8.484910 1.081268 45 H 9.020601 2.736497 11.339065 2.163167 9.451110 46 H 7.298911 4.030919 8.830753 2.144393 6.965091 47 H 10.742791 5.077052 13.186371 3.407542 10.791313 48 H 9.366841 5.896240 11.124087 3.407549 8.716378 26 27 28 29 30 26 C 0.000000 27 C 2.413210 0.000000 28 C 1.384497 2.787594 0.000000 29 C 2.786864 1.385418 2.424381 0.000000 30 C 2.411278 2.411639 1.401771 1.400743 0.000000 31 C 3.717371 3.719219 2.451962 2.453294 1.429199 32 H 6.807045 6.131796 8.072706 7.510070 8.386010 33 H 5.704456 4.896499 6.797471 6.132933 6.987303 34 H 7.041583 6.451192 8.255990 7.757165 8.577640 35 H 6.207530 4.665237 7.145526 5.849380 6.997467 36 H 7.674145 6.347285 8.729696 7.584403 8.696123 37 H 6.505192 5.548157 7.601624 6.797002 7.734480 38 H 6.920054 5.225343 7.767310 6.297862 7.501570 39 H 8.792606 6.997329 9.675184 8.070995 9.359447 40 H 11.137857 10.219748 12.371735 11.549020 12.566179 41 H 11.208095 9.474702 12.139293 10.552664 11.846388 42 H 9.168924 8.474053 10.279508 9.662993 10.509729 43 H 2.925983 4.318066 4.261156 5.319152 5.301201 44 H 9.617907 8.112623 10.320007 8.927919 10.007871 45 H 1.085242 3.402720 2.131503 3.872002 3.388600 46 H 3.390833 1.084404 3.871888 2.149928 3.399494 47 H 2.147831 3.872383 1.084809 3.406274 2.156616 48 H 3.871756 2.148513 3.406431 1.084907 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786084 0.000000 33 H 8.302684 3.269812 0.000000 34 H 9.937820 2.607805 1.781045 0.000000 35 H 8.238950 3.058909 4.231710 4.727270 0.000000 36 H 9.973950 2.502278 4.707826 4.531720 1.776985 37 H 9.043348 2.480532 4.849400 4.872981 1.774867 38 H 8.666302 4.031606 2.576103 3.457068 3.462752 39 H 10.506928 4.290974 4.522653 4.588517 3.514621 40 H 13.922615 4.492884 6.144069 4.650466 6.467351 41 H 12.989922 5.778993 6.599667 6.129379 5.550644 42 H 11.779405 4.885558 3.598297 2.547936 6.810938 43 H 6.636417 5.149182 4.649382 5.350346 5.912402 44 H 10.981300 6.956436 4.760026 5.184843 7.099979 45 H 4.581512 6.840976 5.912961 7.063753 6.673755 46 H 4.600254 5.558040 4.404854 5.942109 3.806543 47 H 2.671518 8.953319 7.689020 9.098131 8.165562 48 H 2.673879 8.038095 6.622545 8.281704 6.067103 36 37 38 39 40 36 H 0.000000 37 H 1.773581 0.000000 38 H 3.969773 4.804759 0.000000 39 H 3.118253 4.670086 2.432310 0.000000 40 H 4.977408 6.168914 6.054517 4.949557 0.000000 41 H 4.493047 6.262654 4.787521 2.503778 4.296844 42 H 6.390328 7.161052 4.508475 5.348218 4.604694 43 H 6.817110 5.601365 6.642525 8.325530 9.336627 44 H 7.239081 8.323721 3.674339 4.678858 7.084413 45 H 7.987033 6.717185 7.449761 9.299796 11.178071 46 H 5.512580 4.934124 4.311777 5.976296 9.459064 47 H 9.716987 8.516046 8.799016 10.733987 13.277091 48 H 7.828680 7.210453 6.383060 8.044379 11.889535 41 42 43 44 45 41 H 0.000000 42 H 6.216589 0.000000 43 H 10.467177 7.584863 0.000000 44 H 5.802554 4.162225 9.279283 0.000000 45 H 11.648089 9.217811 2.267225 10.099650 0.000000 46 H 8.453066 7.914273 4.783936 7.357024 4.293667 47 H 13.191695 11.097436 4.714231 11.251685 2.456515 48 H 10.495137 10.065069 6.340490 8.889580 4.956864 46 47 48 46 H 0.000000 47 H 4.956690 0.000000 48 H 2.484935 4.300612 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757562 0.0628117 0.0598205 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1639663486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= 0.000012 -0.000028 -0.000004 Rot= 1.000000 -0.000008 -0.000001 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41895507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1442. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3496 3071. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3538. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3454 3149. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036886 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004564 0.000002373 -0.000010501 2 9 -0.000000782 0.000000374 -0.000003619 3 9 -0.000005645 -0.000000644 -0.000000698 4 8 0.000002749 0.000003201 -0.000004987 5 7 -0.000003328 0.000000950 0.000010150 6 7 0.000006382 0.000002294 0.000002303 7 7 0.000002102 0.000005204 -0.000001385 8 7 0.000001054 -0.000004810 -0.000006651 9 7 -0.000003517 -0.000000368 0.000002039 10 6 -0.000002645 -0.000009516 0.000010474 11 6 -0.000001448 0.000006395 -0.000003118 12 6 -0.000003020 -0.000003758 -0.000005264 13 6 -0.000001280 0.000004046 -0.000013534 14 6 0.000000379 -0.000002584 -0.000002707 15 6 0.000001137 -0.000004341 0.000011101 16 6 -0.000001219 -0.000003239 0.000010725 17 6 0.000006025 0.000001864 0.000006698 18 6 -0.000007760 0.000001843 -0.000004510 19 6 -0.000000855 0.000000150 -0.000000406 20 6 -0.000009177 -0.000001767 0.000001038 21 6 0.000007305 -0.000010127 0.000002973 22 6 0.000005148 -0.000004264 0.000002720 23 6 0.000011624 0.000002799 -0.000003459 24 6 0.000001378 0.000000024 -0.000001831 25 6 -0.000003868 0.000005412 0.000001516 26 6 0.000002878 0.000002377 -0.000002864 27 6 -0.000002049 -0.000001256 0.000000709 28 6 -0.000005984 -0.000001720 0.000000886 29 6 0.000003212 -0.000000038 0.000003921 30 6 0.000000116 0.000001059 -0.000001853 31 6 0.000004546 0.000003354 -0.000002828 32 1 0.000001741 -0.000002340 0.000000427 33 1 -0.000000372 0.000000468 -0.000000633 34 1 -0.000000908 -0.000001659 0.000001547 35 1 -0.000000216 0.000001273 -0.000000083 36 1 -0.000000037 0.000000547 -0.000001136 37 1 -0.000000280 0.000000005 -0.000001381 38 1 0.000000498 0.000001517 0.000000778 39 1 0.000000230 0.000000194 -0.000000133 40 1 0.000000612 -0.000001023 -0.000000301 41 1 0.000000665 0.000001033 0.000000285 42 1 -0.000001136 0.000003140 0.000003138 43 1 0.000000341 -0.000001419 -0.000000887 44 1 -0.000000497 0.000001047 0.000001027 45 1 0.000000191 -0.000000554 0.000001059 46 1 0.000000116 0.000001106 -0.000000378 47 1 0.000000846 -0.000000006 0.000000301 48 1 -0.000000686 0.000001384 -0.000000668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013534 RMS 0.000003897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009001 RMS 0.000001831 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= -5.12D-09 DEPred=-4.41D-09 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.00D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00148 0.00304 0.00373 0.00498 0.00722 Eigenvalues --- 0.00795 0.00969 0.01288 0.01497 0.01703 Eigenvalues --- 0.01741 0.01799 0.01959 0.02007 0.02059 Eigenvalues --- 0.02074 0.02136 0.02143 0.02174 0.02176 Eigenvalues --- 0.02181 0.02182 0.02203 0.02211 0.02216 Eigenvalues --- 0.02237 0.02244 0.02270 0.02276 0.02285 Eigenvalues --- 0.02404 0.02505 0.02526 0.02579 0.02806 Eigenvalues --- 0.03883 0.04794 0.04924 0.04986 0.05583 Eigenvalues --- 0.05636 0.05716 0.05879 0.06267 0.06592 Eigenvalues --- 0.06748 0.08148 0.08432 0.09384 0.12776 Eigenvalues --- 0.14802 0.15930 0.15989 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16006 Eigenvalues --- 0.16011 0.16086 0.16187 0.16769 0.16984 Eigenvalues --- 0.17787 0.18938 0.20295 0.21996 0.22369 Eigenvalues --- 0.22691 0.23327 0.23603 0.24115 0.24237 Eigenvalues --- 0.24502 0.24623 0.24710 0.24990 0.25002 Eigenvalues --- 0.25107 0.25406 0.25704 0.25909 0.26826 Eigenvalues --- 0.27586 0.28141 0.29021 0.29640 0.31185 Eigenvalues --- 0.31911 0.33363 0.33692 0.34417 0.34463 Eigenvalues --- 0.34482 0.34538 0.34755 0.34956 0.35295 Eigenvalues --- 0.35375 0.35404 0.35427 0.35484 0.35519 Eigenvalues --- 0.35538 0.35619 0.35857 0.35925 0.36106 Eigenvalues --- 0.36334 0.41200 0.41689 0.42357 0.42888 Eigenvalues --- 0.42967 0.43704 0.45402 0.45786 0.46529 Eigenvalues --- 0.46740 0.47352 0.47577 0.47632 0.47863 Eigenvalues --- 0.48232 0.48883 0.49400 0.50945 0.52667 Eigenvalues --- 0.53539 0.55025 0.56058 0.57134 0.61044 Eigenvalues --- 0.64585 0.65374 1.26619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.59274860D-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: 2.07104 -1.07104 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028917 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30531 -0.00001 0.00000 -0.00001 -0.00001 3.30530 R2 3.23567 0.00000 -0.00000 0.00000 -0.00000 3.23566 R3 2.55528 -0.00000 0.00000 -0.00001 -0.00000 2.55528 R4 2.52734 0.00001 0.00001 0.00000 0.00001 2.52736 R5 2.64970 0.00001 0.00000 0.00001 0.00001 2.64971 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54916 0.00001 -0.00000 0.00001 0.00001 2.54916 R8 2.73434 0.00000 0.00000 -0.00000 0.00000 2.73434 R9 2.53646 -0.00001 -0.00000 -0.00001 -0.00001 2.53645 R10 2.45027 0.00000 -0.00001 0.00000 -0.00000 2.45027 R11 2.59965 -0.00001 0.00000 -0.00001 -0.00000 2.59964 R12 2.50038 0.00000 -0.00000 0.00000 0.00000 2.50038 R13 2.49725 0.00000 -0.00000 0.00001 0.00000 2.49726 R14 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55473 R15 2.19618 -0.00000 -0.00000 -0.00000 -0.00000 2.19618 R16 2.94864 -0.00000 -0.00001 -0.00000 -0.00002 2.94862 R17 2.92085 -0.00000 -0.00001 -0.00001 -0.00001 2.92083 R18 2.89765 -0.00000 -0.00001 0.00000 -0.00000 2.89765 R19 2.89032 0.00000 -0.00000 0.00000 0.00000 2.89032 R20 2.84220 0.00000 -0.00000 0.00000 -0.00000 2.84220 R21 2.06912 0.00000 0.00000 -0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00001 2.06010 R24 2.63528 0.00001 -0.00001 0.00001 -0.00000 2.63528 R25 2.63830 -0.00001 -0.00000 -0.00001 -0.00001 2.63829 R26 2.06144 -0.00000 0.00000 -0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00001 -0.00000 0.00001 2.61608 R30 2.62814 0.00000 -0.00000 0.00000 0.00000 2.62815 R31 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R32 2.59403 0.00000 -0.00000 0.00000 0.00000 2.59404 R33 2.77716 0.00000 -0.00000 0.00000 -0.00000 2.77716 R34 2.62061 0.00000 -0.00001 0.00000 -0.00001 2.62060 R35 2.04724 -0.00000 -0.00000 0.00000 -0.00000 2.04723 R36 2.61882 -0.00000 0.00000 -0.00001 -0.00000 2.61882 R37 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 -0.00000 0.00000 2.04332 R39 2.04195 -0.00000 -0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 -0.00000 0.00000 0.00000 2.64931 R41 2.64886 -0.00000 -0.00001 -0.00000 -0.00001 2.64885 R42 2.04330 0.00000 -0.00000 0.00000 0.00000 2.04330 R43 2.61632 -0.00000 -0.00000 -0.00000 -0.00000 2.61632 R44 2.05081 0.00000 0.00000 -0.00000 0.00000 2.05081 R45 2.61806 0.00000 0.00000 0.00000 0.00001 2.61807 R46 2.04923 0.00000 0.00000 -0.00000 0.00000 2.04923 R47 2.64896 0.00000 -0.00001 0.00000 -0.00000 2.64896 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64702 -0.00000 -0.00000 -0.00000 -0.00001 2.64702 R50 2.05018 0.00000 -0.00000 0.00000 0.00000 2.05018 R51 2.70079 0.00000 0.00001 -0.00000 0.00001 2.70080 A1 1.56184 0.00000 -0.00000 0.00000 -0.00000 1.56184 A2 1.87241 0.00000 0.00004 -0.00001 0.00003 1.87243 A3 2.09653 0.00000 -0.00002 0.00001 -0.00002 2.09651 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 0.00002 -0.00000 0.00002 2.27581 A6 1.95766 0.00000 0.00001 -0.00000 0.00000 1.95767 A7 1.79196 0.00000 -0.00000 0.00001 0.00000 1.79197 A8 1.78996 0.00001 -0.00001 0.00001 0.00000 1.78996 A9 1.87350 -0.00000 0.00001 0.00000 0.00001 1.87351 A10 1.90503 -0.00000 0.00002 -0.00002 0.00000 1.90503 A11 1.93267 0.00000 -0.00000 -0.00001 -0.00001 1.93266 A12 1.91957 0.00000 -0.00000 0.00001 0.00001 1.91958 A13 1.90642 0.00000 -0.00000 0.00002 0.00001 1.90644 A14 1.92596 -0.00000 -0.00002 -0.00001 -0.00002 1.92594 A15 1.93886 -0.00000 -0.00001 0.00000 -0.00001 1.93885 A16 1.96728 0.00000 0.00001 0.00000 0.00001 1.96729 A17 1.85594 0.00000 0.00002 0.00000 0.00002 1.85596 A18 1.91873 0.00000 0.00001 -0.00000 0.00001 1.91874 A19 1.90527 -0.00000 -0.00001 -0.00000 -0.00001 1.90525 A20 1.87480 -0.00000 -0.00001 -0.00001 -0.00002 1.87478 A21 1.94475 -0.00000 0.00000 -0.00001 -0.00001 1.94474 A22 1.89473 -0.00000 -0.00001 -0.00001 -0.00001 1.89472 A23 1.87843 0.00000 0.00000 0.00001 0.00001 1.87844 A24 1.89248 0.00000 0.00001 0.00000 0.00001 1.89249 A25 1.94473 -0.00000 -0.00000 0.00000 -0.00000 1.94472 A26 1.90797 0.00000 -0.00000 0.00000 0.00000 1.90797 A27 2.14910 -0.00000 -0.00001 -0.00000 -0.00001 2.14909 A28 2.10448 0.00000 0.00000 -0.00000 0.00000 2.10448 A29 2.02958 0.00000 0.00000 0.00000 0.00001 2.02959 A30 1.91983 -0.00000 -0.00000 -0.00000 -0.00000 1.91983 A31 1.93101 0.00000 0.00000 -0.00000 -0.00000 1.93101 A32 1.92138 0.00000 0.00001 -0.00000 0.00001 1.92139 A33 1.90085 0.00000 -0.00001 0.00000 -0.00001 1.90085 A34 1.89748 0.00000 -0.00000 0.00000 0.00000 1.89748 A35 1.89267 -0.00000 -0.00000 0.00000 -0.00000 1.89267 A36 1.98248 0.00000 -0.00000 0.00000 0.00000 1.98248 A37 2.11083 -0.00000 -0.00002 -0.00000 -0.00002 2.11081 A38 2.18966 0.00000 0.00002 -0.00000 0.00002 2.18968 A39 2.08238 0.00000 -0.00000 0.00001 0.00000 2.08238 A40 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 A41 2.15847 -0.00000 0.00000 -0.00001 -0.00000 2.15846 A42 2.13361 -0.00000 -0.00000 0.00000 -0.00000 2.13361 A43 2.05250 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09703 0.00000 0.00000 -0.00000 0.00000 2.09703 A45 2.00008 0.00000 -0.00001 0.00000 -0.00000 2.00008 A46 2.07442 -0.00000 -0.00001 -0.00000 -0.00001 2.07441 A47 2.20867 0.00000 0.00002 -0.00000 0.00001 2.20869 A48 2.04932 -0.00000 -0.00001 0.00000 -0.00000 2.04931 A49 2.11144 -0.00000 -0.00001 0.00000 -0.00001 2.11143 A50 2.12242 0.00000 0.00002 -0.00000 0.00002 2.12244 A51 2.06804 -0.00000 0.00000 -0.00000 -0.00000 2.06804 A52 2.12267 -0.00000 -0.00000 -0.00000 -0.00000 2.12267 A53 2.09247 0.00000 0.00000 0.00000 0.00001 2.09248 A54 1.92864 -0.00000 0.00000 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0.00021 -0.71227 D7 1.41110 -0.00000 0.00023 -0.00005 0.00018 1.41128 D8 3.10142 -0.00000 0.00002 -0.00008 -0.00006 3.10136 D9 0.00207 -0.00000 0.00009 -0.00011 -0.00002 0.00205 D10 -0.99648 0.00000 -0.00012 0.00005 -0.00007 -0.99656 D11 1.08644 0.00000 -0.00011 0.00004 -0.00007 1.08636 D12 -3.13345 0.00000 -0.00012 0.00005 -0.00007 -3.13352 D13 2.09280 -0.00000 -0.00020 0.00008 -0.00012 2.09268 D14 -2.10747 -0.00000 -0.00020 0.00008 -0.00012 -2.10759 D15 -0.04417 -0.00000 -0.00020 0.00008 -0.00012 -0.04429 D16 -0.00743 0.00000 -0.00013 0.00017 0.00004 -0.00739 D17 3.14064 0.00000 -0.00002 0.00004 0.00002 3.14066 D18 -3.10104 0.00000 -0.00005 0.00013 0.00008 -3.10096 D19 0.04703 0.00000 0.00005 0.00001 0.00006 0.04709 D20 -0.00621 0.00000 -0.00004 0.00005 0.00001 -0.00620 D21 -3.12564 0.00000 -0.00001 0.00001 -0.00000 -3.12564 D22 0.00249 0.00000 0.00001 0.00002 0.00003 0.00253 D23 -3.13355 -0.00000 -0.00001 -0.00002 -0.00003 -3.13358 D24 0.00392 0.00000 -0.00002 0.00003 0.00000 0.00392 D25 3.14008 0.00000 -0.00004 0.00005 0.00001 3.14009 D26 0.00909 -0.00000 0.00010 -0.00014 -0.00004 0.00905 D27 -3.13929 -0.00000 -0.00001 -0.00001 -0.00001 -3.13930 D28 -0.00820 0.00000 -0.00005 0.00007 0.00002 -0.00818 D29 3.13894 0.00000 -0.00003 0.00004 0.00001 3.13896 D30 -0.90353 -0.00000 0.00001 0.00006 0.00007 -0.90346 D31 1.25877 0.00000 0.00002 0.00007 0.00009 1.25886 D32 -2.97462 -0.00000 0.00002 0.00006 0.00008 -2.97454 D33 -2.97413 -0.00000 -0.00002 0.00008 0.00006 -2.97408 D34 -0.81183 0.00000 -0.00001 0.00008 0.00007 -0.81176 D35 1.23797 -0.00000 -0.00001 0.00008 0.00007 1.23803 D36 1.19289 0.00000 0.00001 0.00007 0.00007 1.19296 D37 -2.92800 0.00000 0.00002 0.00007 0.00009 -2.92791 D38 -0.87820 0.00000 0.00002 0.00007 0.00008 -0.87812 D39 1.17322 -0.00000 -0.00009 0.00003 -0.00006 1.17316 D40 -0.91104 0.00000 -0.00008 0.00004 -0.00004 -0.91108 D41 -3.01163 -0.00000 -0.00009 0.00003 -0.00005 -3.01168 D42 -3.05885 -0.00000 -0.00007 0.00003 -0.00004 -3.05889 D43 1.14008 -0.00000 -0.00006 0.00004 -0.00002 1.14005 D44 -0.96051 -0.00000 -0.00007 0.00003 -0.00003 -0.96055 D45 -0.95442 0.00000 -0.00009 0.00005 -0.00003 -0.95446 D46 -3.03868 0.00000 -0.00008 0.00007 -0.00002 -3.03870 D47 1.14391 0.00000 -0.00008 0.00006 -0.00003 1.14388 D48 -3.08301 0.00000 -0.00010 0.00006 -0.00005 -3.08305 D49 0.06581 0.00000 -0.00011 0.00004 -0.00007 0.06574 D50 1.14051 0.00000 -0.00011 0.00005 -0.00006 1.14045 D51 -1.99387 0.00000 -0.00012 0.00003 -0.00008 -1.99395 D52 -0.97177 -0.00000 -0.00009 0.00003 -0.00006 -0.97184 D53 2.17704 -0.00000 -0.00010 0.00001 -0.00009 2.17695 D54 1.12397 -0.00000 -0.00004 0.00002 -0.00002 1.12395 D55 -0.97693 0.00000 -0.00003 0.00002 -0.00001 -0.97694 D56 -3.06863 0.00000 -0.00004 0.00002 -0.00001 -3.06864 D57 -1.06573 -0.00000 -0.00005 0.00001 -0.00003 -1.06576 D58 3.11655 -0.00000 -0.00004 0.00002 -0.00002 3.11653 D59 1.02485 -0.00000 -0.00005 0.00002 -0.00003 1.02482 D60 -3.11808 0.00000 -0.00003 0.00003 -0.00001 -3.11808 D61 1.06421 0.00000 -0.00003 0.00003 0.00000 1.06421 D62 -1.02749 0.00000 -0.00003 0.00003 -0.00000 -1.02750 D63 1.93162 0.00000 0.00017 -0.00003 0.00014 1.93176 D64 -1.23365 0.00000 0.00014 0.00001 0.00015 -1.23351 D65 -2.17818 0.00000 0.00016 -0.00002 0.00014 -2.17804 D66 0.93973 0.00000 0.00013 0.00002 0.00015 0.93988 D67 -0.10700 -0.00000 0.00015 -0.00003 0.00012 -0.10689 D68 3.01091 -0.00000 0.00012 0.00001 0.00013 3.01104 D69 0.00176 0.00000 -0.00001 -0.00001 -0.00002 0.00174 D70 -3.13956 -0.00000 -0.00001 -0.00001 -0.00002 -3.13957 D71 3.13642 0.00000 -0.00000 0.00000 0.00000 3.13642 D72 -0.00489 0.00000 0.00000 0.00000 0.00000 -0.00489 D73 3.13867 0.00000 0.00001 0.00001 0.00002 3.13869 D74 0.00601 0.00000 0.00001 0.00002 0.00002 0.00603 D75 0.00382 -0.00000 0.00000 -0.00000 -0.00000 0.00382 D76 -3.12884 0.00000 -0.00000 0.00001 0.00000 -3.12884 D77 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 D78 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D79 0.00225 0.00000 -0.00000 -0.00000 -0.00000 0.00225 D80 -3.13910 -0.00000 -0.00000 -0.00000 -0.00001 -3.13910 D81 -0.00025 0.00000 -0.00000 0.00000 -0.00000 -0.00025 D82 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D83 3.13219 -0.00000 0.00000 -0.00001 -0.00000 3.13219 D84 -0.00881 -0.00000 0.00000 -0.00001 -0.00000 -0.00881 D85 0.00239 -0.00000 0.00002 -0.00008 -0.00006 0.00232 D86 -3.13397 -0.00000 -0.00004 -0.00004 -0.00008 -3.13404 D87 3.13793 -0.00000 0.00004 -0.00004 0.00000 3.13794 D88 0.00158 0.00000 -0.00002 0.00001 -0.00001 0.00157 D89 -3.03333 -0.00000 -0.00033 -0.00015 -0.00049 -3.03382 D90 0.10913 -0.00000 -0.00033 -0.00016 -0.00049 0.10864 D91 0.11454 -0.00000 -0.00036 -0.00020 -0.00055 0.11398 D92 -3.02619 -0.00000 -0.00035 -0.00020 -0.00055 -3.02674 D93 3.14142 0.00000 -0.00000 0.00000 0.00000 3.14142 D94 0.00169 -0.00000 0.00000 -0.00000 0.00000 0.00169 D95 -0.00042 0.00000 -0.00000 0.00001 0.00000 -0.00042 D96 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D97 3.14083 -0.00000 0.00000 -0.00000 0.00000 3.14083 D98 -0.00264 0.00000 -0.00000 0.00000 0.00000 -0.00264 D99 -0.00135 -0.00000 0.00000 -0.00000 0.00000 -0.00135 D100 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D101 -3.13555 -0.00000 -0.00002 -0.00001 -0.00003 -3.13558 D102 0.01488 -0.00000 -0.00004 -0.00002 -0.00007 0.01481 D103 0.00519 -0.00000 -0.00002 -0.00001 -0.00003 0.00515 D104 -3.12758 -0.00000 -0.00005 -0.00002 -0.00007 -3.12764 D105 3.13643 0.00000 0.00002 0.00001 0.00003 3.13646 D106 -0.00318 0.00000 0.00002 0.00001 0.00003 -0.00315 D107 -0.00432 0.00000 0.00002 0.00001 0.00003 -0.00429 D108 3.13925 0.00000 0.00002 0.00001 0.00003 3.13928 D109 -0.00252 0.00000 0.00001 0.00000 0.00001 -0.00251 D110 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D111 3.13037 0.00000 0.00004 0.00001 0.00005 3.13042 D112 -0.00711 0.00000 0.00002 0.00001 0.00003 -0.00708 D113 0.00080 -0.00000 -0.00000 0.00000 -0.00000 0.00080 D114 -3.13963 -0.00000 -0.00001 -0.00000 -0.00001 -3.13963 D115 3.14039 -0.00000 -0.00001 -0.00000 -0.00001 3.14038 D116 -0.00005 -0.00000 -0.00001 -0.00001 -0.00001 -0.00006 D117 -0.00108 -0.00000 0.00000 0.00001 0.00001 -0.00107 D118 -3.14092 -0.00000 -0.00001 0.00000 -0.00000 -3.14093 D119 3.13642 0.00000 0.00002 0.00001 0.00003 3.13645 D120 -0.00342 0.00000 0.00001 0.00001 0.00002 -0.00340 D121 0.00193 -0.00000 -0.00001 -0.00001 -0.00001 0.00192 D122 -3.14141 0.00000 0.00000 -0.00001 -0.00000 -3.14141 D123 -3.14081 -0.00000 -0.00001 -0.00000 -0.00001 -3.14082 D124 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001670 0.000006 NO RMS Displacement 0.000289 0.000004 NO Predicted change in Energy=-3.268142D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740205 -1.726593 2.572045 2 9 0 -3.562979 -1.071864 1.753733 3 9 0 -7.004200 -1.084015 -1.411489 4 8 0 -0.860906 0.258286 -1.269442 5 7 0 -2.103409 2.031840 0.710389 6 7 0 1.541857 -1.033070 0.241388 7 7 0 -1.798805 2.729409 -0.403301 8 7 0 -3.482494 3.731423 0.711210 9 7 0 8.620773 0.986481 -1.665574 10 6 0 -1.547696 -0.221195 -0.144946 11 6 0 -0.889200 -1.576812 0.259225 12 6 0 -1.407325 0.798709 1.007915 13 6 0 -3.027286 -0.456051 -0.471861 14 6 0 -0.801532 -2.524597 -0.938006 15 6 0 0.471809 -1.400761 0.874662 16 6 0 -3.961828 -0.867300 0.477995 17 6 0 -3.506020 -0.269979 -1.770072 18 6 0 2.640977 -0.979555 1.066943 19 6 0 -5.299332 -1.084821 0.194718 20 6 0 -4.839787 -0.476235 -2.105817 21 6 0 -3.110221 2.640132 1.356840 22 6 0 2.392138 -1.322756 2.372551 23 6 0 -5.716775 -0.880454 -1.111837 24 6 0 3.933524 -0.568382 0.501245 25 6 0 -2.655484 3.736771 -0.358218 26 6 0 5.117516 -0.613302 1.250657 27 6 0 3.990243 -0.116584 -0.824446 28 6 0 6.322855 -0.214118 0.698719 29 6 0 5.191343 0.284213 -1.386685 30 6 0 6.367335 0.239057 -0.627029 31 6 0 7.609882 0.651185 -1.200484 32 1 0 -1.538746 -2.019630 1.021383 33 1 0 -0.345943 1.022425 1.144177 34 1 0 -1.815509 0.405646 1.939224 35 1 0 -0.137873 -2.107146 -1.696480 36 1 0 -1.789461 -2.680792 -1.378899 37 1 0 -0.406944 -3.493639 -0.621587 38 1 0 -1.036786 1.216677 -1.329857 39 1 0 -2.794887 0.038029 -2.528385 40 1 0 -5.988607 -1.402128 0.967933 41 1 0 -5.200551 -0.328993 -3.117439 42 1 0 -3.527556 2.261770 2.279790 43 1 0 3.074591 -1.354893 3.209701 44 1 0 -2.674320 4.499432 -1.124464 45 1 0 5.104189 -0.971123 2.275128 46 1 0 3.073393 -0.084861 -1.402645 47 1 0 7.234697 -0.253418 1.285073 48 1 0 5.226734 0.634398 -2.412911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428962 0.000000 3 F 8.732540 4.675551 0.000000 4 O 4.610892 4.267327 6.289834 0.000000 5 N 5.067319 3.584953 6.182934 2.934116 0.000000 6 N 2.560388 5.324289 8.704579 3.118250 4.785562 7 N 5.929183 4.713256 6.531063 2.781421 1.348959 8 N 7.147296 4.915781 6.332196 4.781045 2.188712 9 N 9.349949 12.820775 15.763606 9.517848 11.033859 10 C 3.857817 2.896547 5.667630 1.402167 2.473173 11 C 2.833114 3.104452 6.358251 2.388558 3.834087 12 C 3.665452 2.949938 6.381471 2.403535 1.446951 13 C 5.007357 2.370540 4.134379 2.416529 2.905317 14 C 3.915893 4.120860 6.385339 2.803179 5.017291 15 C 1.749089 4.142518 7.824163 3.020885 4.294355 16 C 5.218481 1.352196 3.587917 3.733121 3.451484 17 C 6.245489 3.614341 3.609501 2.743414 3.663110 18 C 2.536993 6.242538 9.959065 4.387953 5.630704 19 C 6.522236 2.333584 2.342323 4.862851 4.493709 20 C 7.387970 4.108666 2.352907 4.131651 4.659316 21 C 5.947335 3.760509 6.057722 4.198805 1.342232 22 C 1.712240 5.992437 10.132478 5.132845 5.850302 23 C 7.481947 3.589842 1.337419 4.990094 4.985819 24 C 3.978310 7.617072 11.115675 5.177381 6.576431 25 C 7.068627 5.329807 6.577286 4.018792 2.086503 26 C 4.705989 8.707144 12.419524 6.546151 7.709113 27 C 4.969007 8.038080 11.052525 4.885918 6.641087 28 C 6.079714 9.978903 13.521098 7.463461 8.720458 29 C 6.287091 9.398900 12.272079 6.053440 7.788795 30 C 6.764795 10.295518 13.459712 7.256758 8.761065 31 C 8.190132 11.684567 14.718248 8.480175 9.995282 32 H 2.772010 2.352045 6.055199 3.300947 4.102435 33 H 3.282624 3.886763 7.436458 2.583535 2.072626 34 H 3.388005 2.295886 6.353651 3.350898 2.058502 35 H 4.374489 4.970627 6.947982 2.510062 5.175670 36 H 4.787449 3.943019 5.453830 3.084214 5.164551 37 H 3.825923 4.633325 7.067816 3.834415 5.931532 38 H 5.200517 4.596476 6.396083 0.976267 2.442290 39 H 6.451756 4.489806 4.497194 2.318132 3.865628 40 H 6.924981 2.571036 2.606582 5.835764 5.191651 41 H 8.343626 5.192476 2.594893 4.753158 5.460595 42 H 5.848610 3.375071 6.075102 4.870525 2.131685 43 H 2.448290 6.801271 11.091023 6.176827 6.672945 44 H 8.005408 6.333488 7.071431 4.614846 3.127561 45 H 4.438835 8.683422 12.657685 7.046828 7.963396 46 H 4.892568 7.414738 10.127007 3.951481 5.978680 47 H 6.782697 10.838788 14.515768 8.504480 9.630830 48 H 7.110065 9.875795 12.391592 6.205510 8.089428 6 7 8 9 10 6 N 0.000000 7 N 5.072662 0.000000 8 N 6.940118 2.254102 0.000000 9 N 7.604350 10.639490 12.636174 0.000000 10 C 3.217722 2.972519 4.483263 10.352224 0.000000 11 C 2.491188 4.450828 5.925102 10.035682 1.560342 12 C 3.555370 2.423302 3.604882 10.380055 1.545638 13 C 4.660337 3.414824 4.375136 11.797589 1.533368 14 C 3.017796 5.374481 7.003233 10.081510 2.547816 15 C 1.296625 4.883358 6.480937 8.863258 2.551348 16 C 5.511262 4.288550 4.629514 12.897799 2.575566 17 C 5.487199 3.712004 4.708347 12.192158 2.545280 18 C 1.375671 5.969062 7.734130 6.862209 4.425920 19 C 6.841544 5.211494 5.173381 14.195785 3.864712 20 C 6.822377 4.735218 5.242354 13.546957 3.840303 21 C 6.031457 2.196788 1.321492 12.226437 3.589434 22 C 2.312736 6.456733 7.925660 7.773990 4.803490 23 C 7.385273 5.374349 5.439203 14.469187 4.330211 24 C 2.450210 6.674820 8.574948 5.392866 5.530087 25 C 6.381895 1.323143 1.351906 11.680207 4.115601 26 C 3.739005 7.857785 9.650275 4.830789 6.821033 27 C 2.823215 6.464528 8.544425 4.833845 5.580450 28 C 4.872143 8.708626 10.569405 3.508810 7.915642 29 C 4.207683 7.470489 9.566602 3.511688 6.871098 30 C 5.065342 8.540361 10.535969 2.591370 7.943044 31 C 6.460389 9.668397 11.669758 1.162168 9.259397 32 H 3.327433 4.964950 6.078567 10.930337 2.143542 33 H 2.933237 2.723838 4.167024 9.396701 2.156997 34 H 4.027960 3.299633 3.917608 11.056578 2.192811 35 H 2.780372 5.274777 7.146493 9.288992 2.819870 36 H 4.054381 5.497468 6.953519 11.041017 2.762373 37 H 3.255296 6.380537 7.964727 10.132179 3.498198 38 H 3.765578 1.930683 4.058496 9.666134 1.931973 39 H 5.256068 3.570951 4.960740 11.487441 2.702492 40 H 7.574429 6.041881 5.718380 15.035784 4.728086 41 H 7.565548 5.319046 5.839286 13.959491 4.710699 42 H 6.380439 3.225871 2.149966 12.836438 3.995536 43 H 3.356147 7.313364 8.666512 7.746642 5.822753 44 H 7.088744 2.102280 2.147716 11.841146 4.951067 45 H 4.102456 8.277636 9.914178 5.632735 7.118056 46 H 2.438759 5.714641 7.874774 5.656000 4.791122 47 H 5.839997 9.661885 11.448426 3.487818 8.898113 48 H 4.837776 7.601698 9.757170 3.493132 7.195040 11 12 13 14 15 11 C 0.000000 12 C 2.544031 0.000000 13 C 2.522301 2.527535 0.000000 14 C 1.529491 3.898456 3.074110 0.000000 15 C 1.504029 2.895957 3.866427 2.483982 0.000000 16 C 3.161061 3.095462 1.394532 3.839162 4.483197 17 C 3.560001 3.641954 1.396124 3.617996 4.908809 18 C 3.670324 4.422042 5.896709 4.272920 2.218035 19 C 4.437959 4.399624 2.449872 4.856565 5.819640 20 C 4.734113 4.806517 2.440365 4.676225 6.160443 21 C 4.890839 2.532280 3.596856 6.104981 5.421462 22 C 3.911249 4.560566 6.181586 4.754338 2.436682 23 C 5.066577 5.087662 2.796970 5.185850 6.520389 24 C 4.932968 5.536273 7.029397 5.321557 3.579912 25 C 5.633396 3.472236 4.210808 6.555762 6.139559 26 C 6.163759 6.680288 8.326439 6.593816 4.726950 27 C 5.207262 5.773132 7.034576 5.364003 4.112841 28 C 7.352811 7.802378 9.426236 7.666425 5.972757 29 C 6.568519 7.038553 8.302454 6.633647 5.497893 30 C 7.532605 7.964395 9.421579 7.689417 6.300898 31 C 8.906690 9.284869 10.719430 8.994796 7.711602 32 H 1.094935 2.821434 2.624939 2.153528 2.108757 33 H 2.798982 1.093228 3.462234 4.138165 2.571612 34 H 2.758729 1.090160 2.832711 4.230003 3.102938 35 H 2.161141 4.167644 3.546056 1.090867 2.735227 36 H 2.170873 4.236725 2.702665 1.093064 3.439529 37 H 2.163937 4.698967 4.014417 1.093097 2.718658 38 H 3.217226 2.403575 2.737931 3.769088 3.739886 39 H 3.743010 3.874194 2.127772 3.615221 4.931749 40 H 5.151381 5.082660 3.426003 5.638997 6.461089 41 H 5.616641 5.716539 3.426122 5.377916 7.018634 42 H 5.077235 2.872907 3.899795 6.379242 5.602092 43 H 4.946331 5.438146 7.182945 5.796206 3.496996 44 H 6.482438 4.455072 5.010718 7.271801 6.979034 45 H 6.352279 6.865709 8.598380 6.900366 4.858482 46 H 4.548613 5.164139 6.182428 4.602526 3.699454 47 H 8.294664 8.710243 10.413269 8.641835 6.871790 48 H 7.030962 7.465909 8.549012 6.963805 6.128567 16 17 18 19 20 16 C 0.000000 17 C 2.370307 0.000000 18 C 6.629969 6.807182 0.000000 19 C 1.384370 2.782145 7.988765 0.000000 20 C 2.756779 1.390756 8.141350 2.423637 0.000000 21 C 3.714792 4.289870 6.801651 4.474150 4.969219 22 C 6.646026 7.284087 1.372705 7.997392 8.548281 23 C 2.368033 2.386083 8.637646 1.386762 1.385820 24 C 7.901042 7.784262 1.469610 9.252367 9.152937 25 C 4.858317 4.332527 7.233762 5.526610 5.057144 26 C 9.115700 9.143744 2.510206 10.480842 10.508691 27 C 8.092920 7.557228 2.478425 9.395338 8.929764 28 C 10.307767 10.134340 3.778585 11.665649 11.512546 29 C 9.411883 8.723430 3.757894 10.697165 10.085584 30 C 10.446851 9.952327 4.270867 11.770261 11.326873 31 C 11.790994 11.168538 5.700048 13.099927 12.533354 32 H 2.737601 3.837143 4.307426 3.962228 4.801908 33 H 4.133942 4.488791 3.596607 5.466079 5.744831 34 H 2.891758 4.131969 4.747623 4.171548 5.127019 35 H 4.570360 3.837318 4.077988 5.591282 4.993538 36 H 3.384669 2.985232 5.339020 4.164443 3.833141 37 H 4.554551 4.616847 4.296693 5.514002 5.563970 38 H 4.020840 2.915656 4.908567 5.078437 4.234487 39 H 3.349580 1.084259 6.596248 3.866306 2.150499 40 H 2.152653 3.865446 8.640492 1.083349 3.409546 41 H 3.840749 2.165714 8.911894 3.398737 1.084071 42 H 3.636775 4.776148 7.073046 4.322775 5.334057 43 H 7.563805 8.323437 2.218177 8.904249 9.574139 44 H 5.746944 4.884242 7.941911 6.309898 5.514487 45 H 9.243005 9.538918 2.743574 10.610103 10.877512 46 H 7.324162 6.592264 2.662016 8.582191 7.953995 47 H 11.242348 11.166790 4.655869 12.608806 12.543562 48 H 9.748954 8.802962 4.626054 10.979686 10.132259 21 22 23 24 25 21 C 0.000000 22 C 6.856537 0.000000 23 C 5.028223 8.836915 0.000000 24 C 7.787229 2.539043 9.789162 0.000000 25 C 2.085863 7.650777 5.590905 7.917577 0.000000 26 C 8.848263 3.031444 11.092097 1.401954 9.051581 27 C 7.923009 3.772212 9.741268 1.401712 7.696193 28 C 9.877388 4.413766 12.193228 2.423511 9.865962 29 C 9.055012 4.954770 10.973561 2.423490 8.634268 30 C 9.976220 5.219093 12.145537 2.801499 9.680781 31 C 11.198947 6.624792 13.414677 4.230701 10.752115 32 H 4.929041 4.214633 4.827450 5.685279 6.023832 33 H 3.209896 3.808656 6.128327 4.610625 3.867666 34 H 2.647334 4.569402 5.116923 6.005655 4.132818 35 H 6.379206 4.855228 5.742014 4.875866 6.502359 36 H 6.127063 5.779568 4.328548 6.383555 6.555676 37 H 6.988922 4.638152 5.938298 5.353274 7.576550 38 H 3.680176 5.649253 5.133010 5.589575 3.148831 39 H 4.686720 7.264718 3.374559 7.403911 4.290658 40 H 4.977573 8.498008 2.161360 9.968030 6.267110 41 H 5.762322 9.422127 2.143137 9.827690 5.533634 42 H 1.081279 6.920997 5.115602 8.175615 3.145667 43 H 7.592444 1.080553 9.807594 2.948236 8.455106 44 H 3.131114 8.473251 6.180605 8.484649 1.081268 45 H 9.020030 2.736487 11.339005 2.163174 9.450465 46 H 7.299139 4.030955 8.830889 2.144392 6.965323 47 H 10.742211 5.077054 13.186318 3.407541 10.790629 48 H 9.366900 5.896273 11.124207 3.407547 8.716412 26 27 28 29 30 26 C 0.000000 27 C 2.413199 0.000000 28 C 1.384495 2.787584 0.000000 29 C 2.786854 1.385421 2.424369 0.000000 30 C 2.411280 2.411643 1.401769 1.400740 0.000000 31 C 3.717379 3.719228 2.451970 2.453298 1.429203 32 H 6.807066 6.131753 8.072717 7.510032 8.386003 33 H 5.704062 4.896461 6.797083 6.132842 6.987055 34 H 7.041251 6.451151 8.255661 7.757086 8.577432 35 H 6.207762 4.665204 7.145736 5.849369 6.997580 36 H 7.674335 6.347248 8.729872 7.584388 8.696215 37 H 6.505481 5.548054 7.601885 6.796937 7.734591 38 H 6.919776 5.225327 7.767021 6.297802 7.501381 39 H 8.792697 6.997521 9.675278 8.071181 9.359588 40 H 11.137690 10.219721 12.371578 11.548994 12.566094 41 H 11.208193 9.474895 12.139405 10.552866 11.846553 42 H 9.168556 8.474087 10.279125 9.662969 10.509512 43 H 2.925978 4.318121 4.261175 5.319216 5.301258 44 H 9.617378 8.112584 10.319433 8.927793 10.007485 45 H 1.085244 3.402716 2.131494 3.871994 3.388597 46 H 3.390826 1.084405 3.871879 2.149926 3.399494 47 H 2.147827 3.872374 1.084809 3.406264 2.156614 48 H 3.871746 2.148512 3.406421 1.084907 2.155606 31 32 33 34 35 31 C 0.000000 32 H 9.786079 0.000000 33 H 8.302433 3.269855 0.000000 34 H 9.937608 2.607871 1.781050 0.000000 35 H 8.239060 3.058903 4.231648 4.727254 0.000000 36 H 9.974044 2.502268 4.707810 4.531745 1.776984 37 H 9.043460 2.480530 4.849379 4.873011 1.774868 38 H 8.666105 4.031622 2.576013 3.457032 3.462695 39 H 10.507069 4.291003 4.522618 4.588448 3.514764 40 H 13.922537 4.492820 6.144036 4.650398 6.467398 41 H 12.990098 5.779007 6.599615 6.129278 5.550825 42 H 11.779168 4.885625 3.598368 2.547996 6.810881 43 H 6.636485 5.149125 4.649524 5.350391 5.912396 44 H 10.980874 6.956462 4.760006 5.184865 7.099834 45 H 4.581512 6.841041 5.912464 7.063324 6.674088 46 H 4.600257 5.557974 4.405025 5.942226 3.806338 47 H 2.671528 8.953343 7.688545 9.097720 8.165829 48 H 2.673883 8.038033 6.622551 8.281703 6.066989 36 37 38 39 40 36 H 0.000000 37 H 1.773583 0.000000 38 H 3.969784 4.804729 0.000000 39 H 3.118363 4.670206 2.432406 0.000000 40 H 4.977492 6.168951 6.054627 4.949559 0.000000 41 H 4.493218 6.262821 4.787639 2.503779 4.296849 42 H 6.390297 7.161071 4.508403 5.347931 4.604551 43 H 6.817056 5.601257 6.642588 8.325661 9.336451 44 H 7.239015 8.323645 3.674260 4.678638 7.084564 45 H 7.987321 6.717636 7.449427 9.299868 11.177865 46 H 5.512420 4.933818 4.311945 5.976546 9.459106 47 H 9.717218 8.516400 8.798663 10.734056 13.276893 48 H 7.828580 7.210260 6.383083 8.044588 11.889551 41 42 43 44 45 41 H 0.000000 42 H 6.216192 0.000000 43 H 10.467241 7.585072 0.000000 44 H 5.802369 4.162222 9.279444 0.000000 45 H 11.648167 9.217301 2.267151 10.098980 0.000000 46 H 8.453299 7.914514 4.784006 7.357264 4.293671 47 H 13.191786 11.096924 4.714226 11.250958 2.456496 48 H 10.495368 10.065157 6.340565 8.889614 4.956857 46 47 48 46 H 0.000000 47 H 4.956682 0.000000 48 H 2.484925 4.300607 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757604 0.0628133 0.0598205 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1722588077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= 0.000003 -0.000022 0.000011 Rot= 1.000000 -0.000011 -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= 41895507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3451 3155. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 4.29D-15 for 3496 3071. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036886 A.U. after 6 cycles NFock= 6 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 -0.000002141 -0.000000839 -0.000008805 2 9 -0.000001340 0.000000580 -0.000002698 3 9 -0.000000609 0.000000053 0.000000730 4 8 0.000005814 -0.000001487 -0.000002326 5 7 0.000002015 0.000002616 0.000008395 6 7 0.000004609 0.000002247 -0.000000342 7 7 0.000001143 0.000003883 -0.000001970 8 7 0.000003360 -0.000002285 -0.000001835 9 7 0.000000252 -0.000000999 0.000000567 10 6 -0.000002920 -0.000004263 0.000005283 11 6 -0.000001487 0.000002380 -0.000002678 12 6 -0.000001705 0.000000256 -0.000000451 13 6 -0.000000338 0.000001994 -0.000011206 14 6 0.000001194 -0.000003232 -0.000003910 15 6 -0.000001955 -0.000002984 0.000010331 16 6 -0.000005004 -0.000004160 0.000008146 17 6 0.000003188 0.000001361 0.000003679 18 6 -0.000006018 -0.000002445 -0.000003306 19 6 0.000004988 0.000000401 0.000003638 20 6 -0.000005595 -0.000001180 0.000001627 21 6 -0.000000863 -0.000009029 0.000001628 22 6 0.000004888 0.000000495 0.000002856 23 6 0.000002590 0.000001840 -0.000007160 24 6 0.000002396 -0.000000513 0.000000379 25 6 -0.000004975 0.000003674 0.000001878 26 6 0.000003104 0.000001194 -0.000000053 27 6 -0.000000847 0.000001459 -0.000004244 28 6 -0.000003334 -0.000002158 0.000003478 29 6 0.000000709 0.000000004 0.000002326 30 6 0.000002285 0.000000354 -0.000003530 31 6 -0.000002785 0.000004525 0.000000314 32 1 0.000001775 -0.000000238 -0.000001104 33 1 -0.000000162 -0.000000614 -0.000000026 34 1 -0.000000386 -0.000000440 -0.000000132 35 1 -0.000000078 0.000001187 -0.000000219 36 1 0.000000552 0.000000936 -0.000000531 37 1 -0.000000683 0.000000646 -0.000001021 38 1 -0.000002596 0.000001469 0.000000789 39 1 0.000000357 0.000000539 0.000000411 40 1 -0.000000788 -0.000001079 -0.000000731 41 1 -0.000000023 0.000000953 -0.000000287 42 1 -0.000000134 0.000001794 0.000002309 43 1 0.000000526 -0.000000986 -0.000000682 44 1 0.000000485 0.000000197 0.000000932 45 1 -0.000000103 -0.000000241 -0.000000159 46 1 0.000000685 0.000000847 0.000000433 47 1 0.000000589 -0.000000069 0.000000050 48 1 -0.000000634 0.000001357 -0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011206 RMS 0.000002972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006524 RMS 0.000001446 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= -4.01D-09 DEPred=-3.27D-09 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.24D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00128 0.00292 0.00371 0.00497 0.00725 Eigenvalues --- 0.00789 0.00963 0.01290 0.01497 0.01547 Eigenvalues --- 0.01785 0.01801 0.01999 0.02057 0.02071 Eigenvalues --- 0.02076 0.02136 0.02143 0.02174 0.02181 Eigenvalues --- 0.02182 0.02185 0.02211 0.02216 0.02236 Eigenvalues --- 0.02239 0.02250 0.02270 0.02276 0.02286 Eigenvalues --- 0.02417 0.02458 0.02518 0.02576 0.02880 Eigenvalues --- 0.03882 0.04836 0.04906 0.05217 0.05596 Eigenvalues --- 0.05638 0.05715 0.05867 0.06278 0.06641 Eigenvalues --- 0.06732 0.08085 0.08453 0.09387 0.12807 Eigenvalues --- 0.14754 0.15634 0.15955 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16032 0.16111 0.16144 0.16935 0.17039 Eigenvalues --- 0.17870 0.18927 0.20185 0.22001 0.22331 Eigenvalues --- 0.22700 0.23037 0.23549 0.23988 0.24310 Eigenvalues --- 0.24436 0.24659 0.24763 0.24991 0.25025 Eigenvalues --- 0.25073 0.25582 0.25790 0.25888 0.26824 Eigenvalues --- 0.27627 0.27955 0.28926 0.29580 0.31292 Eigenvalues --- 0.32226 0.33134 0.33405 0.34449 0.34472 Eigenvalues --- 0.34494 0.34643 0.34773 0.35223 0.35289 Eigenvalues --- 0.35390 0.35404 0.35423 0.35491 0.35508 Eigenvalues --- 0.35557 0.35635 0.35855 0.35941 0.36144 Eigenvalues --- 0.36570 0.41378 0.41700 0.42389 0.42810 Eigenvalues --- 0.42949 0.43693 0.44904 0.45484 0.46487 Eigenvalues --- 0.46742 0.47258 0.47559 0.47623 0.47979 Eigenvalues --- 0.48391 0.48861 0.49166 0.52076 0.53201 Eigenvalues --- 0.53515 0.55438 0.56590 0.57606 0.61079 Eigenvalues --- 0.63448 0.65977 1.26682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.63773780D-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: 1.49430 -0.49430 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016439 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30530 -0.00001 -0.00001 -0.00002 -0.00003 3.30527 R2 3.23566 0.00000 -0.00000 0.00001 0.00000 3.23567 R3 2.55528 -0.00000 -0.00000 -0.00001 -0.00001 2.55527 R4 2.52736 0.00000 0.00001 0.00000 0.00001 2.52737 R5 2.64971 0.00000 0.00000 0.00001 0.00001 2.64972 R6 1.84488 0.00000 -0.00000 0.00000 0.00000 1.84488 R7 2.54916 0.00001 0.00000 0.00001 0.00001 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00001 2.73435 R9 2.53645 -0.00000 -0.00000 -0.00000 -0.00001 2.53644 R10 2.45027 0.00000 -0.00000 0.00001 0.00000 2.45027 R11 2.59964 -0.00000 -0.00000 -0.00000 -0.00001 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00001 2.49726 R14 2.55473 -0.00000 -0.00000 -0.00000 -0.00001 2.55473 R15 2.19618 -0.00000 -0.00000 0.00000 -0.00000 2.19618 R16 2.94862 0.00000 -0.00001 -0.00000 -0.00001 2.94861 R17 2.92083 0.00000 -0.00001 0.00001 0.00000 2.92084 R18 2.89765 0.00000 -0.00000 0.00001 0.00000 2.89765 R19 2.89032 0.00000 0.00000 0.00000 0.00001 2.89033 R20 2.84220 0.00000 -0.00000 0.00001 0.00001 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 0.00000 2.06913 R22 2.06590 -0.00000 -0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 0.00000 2.06011 R24 2.63528 0.00001 -0.00000 0.00001 0.00001 2.63530 R25 2.63829 -0.00000 -0.00000 -0.00001 -0.00001 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R30 2.62815 0.00000 0.00000 0.00001 0.00001 2.62816 R31 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77716 0.00000 -0.00000 0.00000 0.00000 2.77717 R34 2.62060 0.00000 -0.00000 0.00001 0.00000 2.62060 R35 2.04723 0.00000 -0.00000 0.00000 -0.00000 2.04723 R36 2.61882 -0.00000 -0.00000 -0.00001 -0.00001 2.61881 R37 2.04860 0.00000 -0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 -0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64885 0.00000 -0.00000 0.00000 -0.00000 2.64885 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61632 -0.00000 -0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 0.00000 0.00000 -0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64896 0.00000 -0.00000 0.00000 0.00000 2.64896 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64702 -0.00000 -0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 0.00000 2.70080 A1 1.56184 0.00000 -0.00000 0.00001 0.00001 1.56185 A2 1.87243 -0.00000 0.00001 -0.00002 -0.00001 1.87242 A3 2.09651 0.00000 -0.00001 0.00001 0.00000 2.09651 A4 1.90991 -0.00000 -0.00000 0.00000 -0.00000 1.90991 A5 2.27581 -0.00000 0.00001 -0.00001 -0.00000 2.27580 A6 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79197 0.00000 0.00000 0.00000 0.00000 1.79197 A8 1.78996 0.00000 0.00000 0.00001 0.00001 1.78997 A9 1.87351 -0.00000 0.00000 -0.00002 -0.00001 1.87350 A10 1.90503 0.00000 0.00000 -0.00001 -0.00000 1.90503 A11 1.93266 0.00000 -0.00000 -0.00000 -0.00001 1.93266 A12 1.91958 0.00000 0.00000 0.00001 0.00001 1.91959 A13 1.90644 0.00000 0.00001 0.00001 0.00002 1.90645 A14 1.92594 -0.00000 -0.00001 0.00001 -0.00000 1.92593 A15 1.93885 -0.00000 -0.00000 0.00000 -0.00000 1.93885 A16 1.96729 0.00000 0.00000 0.00000 0.00001 1.96730 A17 1.85596 0.00000 0.00001 0.00000 0.00001 1.85597 A18 1.91874 -0.00000 0.00001 -0.00000 0.00000 1.91874 A19 1.90525 0.00000 -0.00001 -0.00000 -0.00001 1.90524 A20 1.87478 -0.00000 -0.00001 -0.00000 -0.00001 1.87477 A21 1.94474 0.00001 -0.00000 0.00002 0.00001 1.94476 A22 1.89472 -0.00000 -0.00001 0.00000 -0.00000 1.89472 A23 1.87844 -0.00000 0.00001 -0.00001 -0.00001 1.87843 A24 1.89249 -0.00000 0.00001 -0.00000 0.00000 1.89249 A25 1.94472 -0.00000 -0.00000 -0.00001 -0.00001 1.94472 A26 1.90797 0.00000 0.00000 -0.00000 0.00000 1.90797 A27 2.14909 -0.00000 -0.00001 -0.00000 -0.00001 2.14908 A28 2.10448 0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02959 0.00000 0.00000 0.00000 0.00001 2.02960 A30 1.91983 -0.00000 -0.00000 -0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 -0.00000 -0.00000 -0.00000 1.93101 A32 1.92139 -0.00000 0.00000 -0.00000 0.00000 1.92139 A33 1.90085 0.00000 -0.00000 0.00000 -0.00000 1.90085 A34 1.89748 0.00000 0.00000 0.00001 0.00001 1.89748 A35 1.89267 0.00000 -0.00000 0.00000 0.00000 1.89267 A36 1.98248 -0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11081 0.00000 -0.00001 0.00001 -0.00000 2.11081 A38 2.18968 -0.00000 0.00001 -0.00001 0.00000 2.18968 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08239 A40 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 A41 2.15846 -0.00000 -0.00000 -0.00001 -0.00001 2.15846 A42 2.13361 0.00000 -0.00000 0.00000 -0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A44 2.09703 0.00000 0.00000 -0.00000 0.00000 2.09704 A45 2.00008 0.00000 -0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 -0.00000 0.00000 -0.00000 2.07440 A47 2.20869 -0.00000 0.00001 -0.00001 0.00000 2.20869 A48 2.04931 0.00000 -0.00000 0.00000 -0.00000 2.04931 A49 2.11143 0.00000 -0.00001 0.00000 -0.00000 2.11143 A50 2.12244 -0.00000 0.00001 -0.00001 0.00000 2.12244 A51 2.06804 -0.00000 -0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 -0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 0.00000 0.00000 0.00000 0.00001 2.09248 A54 1.92864 -0.00000 0.00000 -0.00001 -0.00001 1.92863 A55 2.14365 0.00000 0.00001 0.00001 0.00002 2.14367 A56 2.21088 -0.00000 -0.00001 -0.00001 -0.00002 2.21086 A57 1.92269 -0.00000 0.00000 -0.00001 -0.00001 1.92268 A58 2.10837 0.00000 -0.00000 0.00001 0.00000 2.10837 A59 2.25212 0.00000 0.00000 0.00000 0.00001 2.25212 A60 2.06966 -0.00000 -0.00000 -0.00001 -0.00001 2.06966 A61 2.08618 0.00000 -0.00000 0.00000 0.00000 2.08618 A62 2.12734 0.00000 0.00000 0.00000 0.00001 2.12735 A63 2.12710 -0.00000 0.00001 -0.00000 0.00001 2.12710 A64 2.08268 0.00000 -0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 -0.00001 0.00000 -0.00000 2.07340 A66 2.00426 -0.00000 -0.00000 -0.00001 -0.00001 2.00425 A67 2.12250 0.00000 0.00001 -0.00000 0.00000 2.12250 A68 2.15642 0.00000 -0.00000 0.00001 0.00001 2.15642 A69 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 0.00000 2.09996 A71 2.07383 0.00000 -0.00001 0.00000 -0.00001 2.07383 A72 2.10847 -0.00000 0.00000 -0.00000 0.00000 2.10847 A73 2.07087 0.00000 0.00000 0.00000 0.00000 2.07088 A74 2.10384 0.00000 -0.00000 0.00000 -0.00000 2.10383 A75 2.09194 0.00000 0.00000 0.00000 0.00000 2.09195 A76 2.10118 0.00000 -0.00000 0.00000 -0.00000 2.10118 A77 2.09006 -0.00000 -0.00000 -0.00000 -0.00000 2.09006 A78 2.09259 0.00000 0.00000 0.00000 0.00001 2.09260 A79 2.10080 -0.00000 -0.00000 -0.00000 -0.00001 2.10079 A80 2.08979 0.00000 0.00000 0.00000 0.00000 2.08979 A81 2.09058 -0.00000 -0.00001 -0.00000 -0.00001 2.09058 A82 2.09473 0.00000 0.00000 0.00000 0.00001 2.09474 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14052 -0.00000 0.00001 -0.00001 -0.00001 3.14051 A85 3.14110 0.00000 -0.00002 0.00006 0.00004 3.14114 D1 0.00639 0.00000 -0.00002 0.00005 0.00003 0.00643 D2 3.12695 0.00000 -0.00001 0.00003 0.00001 3.12696 D3 -0.00465 -0.00000 0.00003 -0.00006 -0.00004 -0.00469 D4 3.13221 -0.00000 0.00003 -0.00002 0.00002 3.13223 D5 -2.79225 -0.00000 0.00010 -0.00009 0.00000 -2.79224 D6 -0.71227 -0.00000 0.00010 -0.00010 0.00001 -0.71226 D7 1.41128 -0.00000 0.00009 -0.00009 -0.00000 1.41128 D8 3.10136 -0.00000 -0.00003 -0.00003 -0.00006 3.10130 D9 0.00205 -0.00000 -0.00001 0.00002 0.00000 0.00205 D10 -0.99656 -0.00000 -0.00004 0.00002 -0.00001 -0.99657 D11 1.08636 0.00000 -0.00004 0.00003 -0.00000 1.08636 D12 -3.13352 0.00000 -0.00004 0.00003 -0.00001 -3.13353 D13 2.09268 -0.00000 -0.00006 -0.00004 -0.00009 2.09258 D14 -2.10759 -0.00000 -0.00006 -0.00003 -0.00008 -2.10767 D15 -0.04429 -0.00000 -0.00006 -0.00003 -0.00009 -0.04437 D16 -0.00739 0.00000 0.00002 -0.00004 -0.00002 -0.00740 D17 3.14066 0.00000 0.00001 0.00002 0.00003 3.14069 D18 -3.10096 0.00000 0.00004 0.00002 0.00006 -3.10090 D19 0.04709 0.00000 0.00003 0.00007 0.00010 0.04719 D20 -0.00620 -0.00000 0.00000 -0.00003 -0.00002 -0.00622 D21 -3.12564 0.00000 -0.00000 -0.00000 -0.00000 -3.12564 D22 0.00253 -0.00000 0.00002 -0.00002 -0.00001 0.00252 D23 -3.13358 -0.00000 -0.00001 0.00000 -0.00001 -3.13359 D24 0.00392 0.00000 0.00000 0.00001 0.00001 0.00393 D25 3.14009 0.00000 0.00000 -0.00001 -0.00001 3.14008 D26 0.00905 0.00000 -0.00002 0.00004 0.00002 0.00907 D27 -3.13930 -0.00000 -0.00001 -0.00002 -0.00002 -3.13933 D28 -0.00818 -0.00000 0.00001 -0.00003 -0.00002 -0.00820 D29 3.13896 0.00000 0.00001 -0.00001 -0.00000 3.13896 D30 -0.90346 0.00000 0.00003 -0.00001 0.00002 -0.90344 D31 1.25886 -0.00000 0.00004 -0.00001 0.00003 1.25889 D32 -2.97454 -0.00000 0.00004 -0.00001 0.00003 -2.97451 D33 -2.97408 0.00000 0.00003 0.00000 0.00003 -2.97405 D34 -0.81176 0.00000 0.00004 0.00000 0.00004 -0.81172 D35 1.23803 -0.00000 0.00003 0.00000 0.00004 1.23807 D36 1.19296 -0.00000 0.00004 -0.00002 0.00002 1.19297 D37 -2.92791 -0.00000 0.00004 -0.00002 0.00002 -2.92789 D38 -0.87812 -0.00000 0.00004 -0.00002 0.00002 -0.87810 D39 1.17316 0.00000 -0.00003 0.00004 0.00001 1.17317 D40 -0.91108 0.00000 -0.00002 0.00002 0.00000 -0.91108 D41 -3.01168 0.00000 -0.00003 0.00003 0.00000 -3.01168 D42 -3.05889 -0.00000 -0.00002 0.00002 -0.00000 -3.05889 D43 1.14005 -0.00000 -0.00001 0.00000 -0.00001 1.14004 D44 -0.96055 -0.00000 -0.00002 0.00001 -0.00001 -0.96056 D45 -0.95446 0.00000 -0.00002 0.00004 0.00002 -0.95444 D46 -3.03870 0.00000 -0.00001 0.00002 0.00002 -3.03868 D47 1.14388 0.00000 -0.00001 0.00003 0.00002 1.14390 D48 -3.08305 0.00000 -0.00002 0.00004 0.00002 -3.08303 D49 0.06574 -0.00000 -0.00003 0.00003 -0.00000 0.06573 D50 1.14045 0.00000 -0.00003 0.00006 0.00003 1.14047 D51 -1.99395 0.00000 -0.00004 0.00005 0.00001 -1.99394 D52 -0.97184 0.00000 -0.00003 0.00004 0.00001 -0.97183 D53 2.17695 -0.00000 -0.00004 0.00003 -0.00002 2.17693 D54 1.12395 0.00000 -0.00001 0.00003 0.00002 1.12398 D55 -0.97694 0.00000 -0.00000 0.00004 0.00003 -0.97691 D56 -3.06864 0.00000 -0.00001 0.00004 0.00003 -3.06861 D57 -1.06576 -0.00000 -0.00002 0.00003 0.00001 -1.06575 D58 3.11653 -0.00000 -0.00001 0.00003 0.00002 3.11655 D59 1.02482 -0.00000 -0.00001 0.00003 0.00002 1.02484 D60 -3.11808 0.00000 -0.00000 0.00003 0.00003 -3.11805 D61 1.06421 0.00000 0.00000 0.00004 0.00004 1.06425 D62 -1.02750 0.00000 -0.00000 0.00004 0.00004 -1.02746 D63 1.93176 0.00000 0.00007 -0.00000 0.00007 1.93182 D64 -1.23351 -0.00000 0.00007 -0.00003 0.00004 -1.23346 D65 -2.17804 0.00000 0.00007 0.00000 0.00007 -2.17797 D66 0.93988 -0.00000 0.00007 -0.00002 0.00005 0.93993 D67 -0.10689 -0.00000 0.00006 -0.00000 0.00006 -0.10683 D68 3.01104 -0.00000 0.00006 -0.00003 0.00003 3.01107 D69 0.00174 0.00000 -0.00001 0.00001 -0.00000 0.00173 D70 -3.13957 -0.00000 -0.00001 -0.00001 -0.00002 -3.13959 D71 3.13642 0.00000 0.00000 0.00002 0.00002 3.13644 D72 -0.00489 0.00000 0.00000 -0.00000 0.00000 -0.00489 D73 3.13869 0.00000 0.00001 0.00000 0.00001 3.13870 D74 0.00603 0.00000 0.00001 0.00001 0.00002 0.00605 D75 0.00382 -0.00000 -0.00000 -0.00000 -0.00001 0.00381 D76 -3.12884 -0.00000 0.00000 -0.00000 0.00000 -3.12884 D77 -3.13907 -0.00000 -0.00000 -0.00001 -0.00001 -3.13908 D78 0.00276 -0.00000 -0.00000 -0.00001 -0.00002 0.00275 D79 0.00225 0.00000 -0.00000 0.00001 0.00000 0.00225 D80 -3.13910 0.00000 -0.00000 0.00000 0.00000 -3.13910 D81 -0.00025 0.00000 -0.00000 0.00001 0.00001 -0.00024 D82 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D83 3.13219 -0.00000 -0.00000 0.00000 0.00000 3.13219 D84 -0.00881 -0.00000 -0.00000 -0.00000 -0.00001 -0.00882 D85 0.00232 0.00000 -0.00003 0.00006 0.00003 0.00236 D86 -3.13404 0.00000 -0.00004 0.00001 -0.00003 -3.13407 D87 3.13794 0.00000 0.00000 0.00004 0.00004 3.13798 D88 0.00157 -0.00000 -0.00001 -0.00001 -0.00002 0.00155 D89 -3.03382 -0.00000 -0.00024 -0.00007 -0.00031 -3.03413 D90 0.10864 -0.00000 -0.00024 -0.00006 -0.00030 0.10834 D91 0.11398 -0.00000 -0.00027 -0.00004 -0.00032 0.11367 D92 -3.02674 -0.00000 -0.00027 -0.00004 -0.00031 -3.02705 D93 3.14142 0.00000 0.00000 0.00001 0.00001 3.14142 D94 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00168 D95 -0.00042 0.00000 0.00000 0.00001 0.00001 -0.00041 D96 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D97 3.14083 -0.00000 0.00000 -0.00001 -0.00001 3.14082 D98 -0.00264 0.00000 0.00000 -0.00000 -0.00000 -0.00265 D99 -0.00135 -0.00000 0.00000 -0.00001 -0.00001 -0.00136 D100 3.13836 0.00000 0.00000 0.00000 0.00000 3.13837 D101 -3.13558 -0.00000 -0.00002 0.00000 -0.00001 -3.13559 D102 0.01481 -0.00000 -0.00003 -0.00000 -0.00004 0.01477 D103 0.00515 -0.00000 -0.00002 -0.00001 -0.00002 0.00513 D104 -3.12764 -0.00000 -0.00003 -0.00001 -0.00004 -3.12769 D105 3.13646 0.00000 0.00001 -0.00000 0.00001 3.13647 D106 -0.00315 0.00000 0.00001 -0.00000 0.00001 -0.00314 D107 -0.00429 0.00000 0.00001 0.00001 0.00002 -0.00428 D108 3.13928 0.00000 0.00001 0.00001 0.00002 3.13930 D109 -0.00251 0.00000 0.00001 0.00000 0.00001 -0.00250 D110 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D111 3.13042 0.00000 0.00002 0.00001 0.00003 3.13045 D112 -0.00708 0.00000 0.00001 0.00000 0.00002 -0.00706 D113 0.00080 -0.00000 -0.00000 -0.00000 -0.00000 0.00080 D114 -3.13963 -0.00000 -0.00000 -0.00000 -0.00000 -3.13964 D115 3.14038 -0.00000 -0.00000 -0.00000 -0.00001 3.14037 D116 -0.00006 -0.00000 -0.00001 -0.00000 -0.00001 -0.00006 D117 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14093 -0.00000 -0.00000 -0.00001 -0.00001 -3.14093 D119 3.13645 0.00000 0.00001 0.00000 0.00002 3.13647 D120 -0.00340 -0.00000 0.00001 -0.00000 0.00001 -0.00340 D121 0.00192 0.00000 -0.00001 -0.00000 -0.00001 0.00191 D122 -3.14141 0.00000 -0.00000 0.00000 0.00000 -3.14141 D123 -3.14082 -0.00000 -0.00000 -0.00000 -0.00001 -3.14083 D124 -0.00097 0.00000 -0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001056 0.000006 NO RMS Displacement 0.000164 0.000004 NO Predicted change in Energy=-1.710656D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740221 -1.726812 2.571953 2 9 0 -3.562969 -1.071840 1.753748 3 9 0 -7.004250 -1.083841 -1.411407 4 8 0 -0.860915 0.258261 -1.269470 5 7 0 -2.103361 2.031823 0.710420 6 7 0 1.541862 -1.033074 0.241368 7 7 0 -1.798772 2.729419 -0.403265 8 7 0 -3.482501 3.731354 0.711239 9 7 0 8.620775 0.986536 -1.665537 10 6 0 -1.547691 -0.221224 -0.144961 11 6 0 -0.889197 -1.576847 0.259168 12 6 0 -1.407283 0.798674 1.007903 13 6 0 -3.027292 -0.456042 -0.471859 14 6 0 -0.801535 -2.524598 -0.938093 15 6 0 0.471815 -1.400826 0.874616 16 6 0 -3.961830 -0.867267 0.478019 17 6 0 -3.506042 -0.269938 -1.770054 18 6 0 2.640979 -0.979607 1.066924 19 6 0 -5.299347 -1.084732 0.194763 20 6 0 -4.839827 -0.476145 -2.105777 21 6 0 -3.110205 2.640062 1.356860 22 6 0 2.392144 -1.322900 2.372511 23 6 0 -5.716804 -0.880339 -1.111784 24 6 0 3.933524 -0.568390 0.501248 25 6 0 -2.655491 3.736747 -0.358184 26 6 0 5.117463 -0.613002 1.250764 27 6 0 3.990296 -0.116857 -0.824529 28 6 0 6.322798 -0.213799 0.698836 29 6 0 5.191397 0.283961 -1.386756 30 6 0 6.367336 0.239098 -0.627006 31 6 0 7.609879 0.651253 -1.200451 32 1 0 -1.538734 -2.019697 1.021315 33 1 0 -0.345896 1.022378 1.144146 34 1 0 -1.815453 0.405603 1.939216 35 1 0 -0.137860 -2.107134 -1.696546 36 1 0 -1.789464 -2.680753 -1.379002 37 1 0 -0.406975 -3.493661 -0.621703 38 1 0 -1.036787 1.216656 -1.329864 39 1 0 -2.794912 0.038050 -2.528377 40 1 0 -5.988622 -1.402019 0.967987 41 1 0 -5.200603 -0.328878 -3.117391 42 1 0 -3.527537 2.261703 2.279814 43 1 0 3.074597 -1.355111 3.209657 44 1 0 -2.674344 4.499421 -1.124420 45 1 0 5.104099 -0.970576 2.275321 46 1 0 3.073489 -0.085351 -1.402808 47 1 0 7.234596 -0.252859 1.285276 48 1 0 5.226822 0.633936 -2.413054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428983 0.000000 3 F 8.732548 4.675549 0.000000 4 O 4.610931 4.267331 6.289829 0.000000 5 N 5.067406 3.584928 6.182897 2.934136 0.000000 6 N 2.560377 5.324293 8.704612 3.118256 4.785526 7 N 5.929283 4.713243 6.531026 2.781458 1.348965 8 N 7.147392 4.915686 6.332018 4.781035 2.188706 9 N 9.349959 12.820766 15.763643 9.517862 11.033807 10 C 3.857844 2.896548 5.667630 1.402172 2.473189 11 C 2.833102 3.104490 6.358282 2.388547 3.834100 12 C 3.665530 2.949931 6.381454 2.403537 1.446954 13 C 5.007375 2.370545 4.134377 2.416527 2.905323 14 C 3.915852 4.120926 6.385412 2.803149 5.017302 15 C 1.749075 4.142534 7.824188 3.020901 4.294365 16 C 5.218492 1.352192 3.587917 3.733123 3.451469 17 C 6.245499 3.614341 3.609504 2.743406 3.663108 18 C 2.536988 6.242532 9.959088 4.387974 5.630681 19 C 6.522245 2.333583 2.342322 4.862848 4.493678 20 C 7.387981 4.108668 2.352907 4.131646 4.659304 21 C 5.947421 3.760416 6.057585 4.198796 1.342228 22 C 1.712242 5.992435 10.132492 5.132883 5.850323 23 C 7.481952 3.589840 1.337424 4.990083 4.985788 24 C 3.978310 7.617061 11.115702 5.177397 6.576385 25 C 7.068737 5.329754 6.577162 4.018807 2.086511 26 C 4.705992 8.707090 12.419531 6.546120 7.708915 27 C 4.969008 8.038117 11.052580 4.885994 6.641201 28 C 6.079716 9.978851 13.521106 7.463431 8.720270 29 C 6.287095 9.398930 12.272134 6.053502 7.788880 30 C 6.764804 10.295509 13.459746 7.256772 8.761009 31 C 8.190142 11.684557 14.718281 8.480186 9.995220 32 H 2.771984 2.352109 6.055231 3.300944 4.102472 33 H 3.282732 3.886762 7.436443 2.583537 2.072627 34 H 3.388070 2.295877 6.353639 3.350898 2.058500 35 H 4.374443 4.970687 6.948074 2.510039 5.175677 36 H 4.787416 3.943100 5.453913 3.084154 5.164550 37 H 3.825867 4.633388 7.067878 3.834395 5.931547 38 H 5.200570 4.596463 6.396058 0.976268 2.442301 39 H 6.451765 4.489806 4.497198 2.318120 3.865640 40 H 6.924992 2.571037 2.606578 5.835762 5.191615 41 H 8.343634 5.192478 2.594897 4.753150 5.460581 42 H 5.848705 3.374983 6.074974 4.870531 2.131694 43 H 2.448293 6.801264 11.091031 6.176876 6.672987 44 H 8.005523 6.333439 7.071299 4.614867 3.127570 45 H 4.438842 8.683338 12.657681 7.046771 7.963089 46 H 4.892572 7.414822 10.127086 3.951631 5.978958 47 H 6.782698 10.838709 14.515763 8.504427 9.630560 48 H 7.110065 9.875846 12.391658 6.205599 8.089608 6 7 8 9 10 6 N 0.000000 7 N 5.072647 0.000000 8 N 6.940085 2.254093 0.000000 9 N 7.604349 10.639452 12.636154 0.000000 10 C 3.217715 2.972550 4.483240 10.352224 0.000000 11 C 2.491195 4.450851 5.925082 10.035686 1.560336 12 C 3.555325 2.423310 3.604879 10.380006 1.545639 13 C 4.660346 3.414840 4.375069 11.797600 1.533370 14 C 3.017827 5.374498 7.003201 10.081526 2.547812 15 C 1.296628 4.883387 6.480940 8.863262 2.551353 16 C 5.511273 4.288546 4.629413 12.897805 2.575567 17 C 5.487215 3.712011 4.708260 12.192184 2.545278 18 C 1.375667 5.969063 7.734124 6.862217 4.425920 19 C 6.841563 5.211469 5.173236 14.195798 3.864711 20 C 6.822405 4.735209 5.242229 13.546994 3.840305 21 C 6.031416 2.196789 1.321495 12.226403 3.589411 22 C 2.312736 6.456779 7.925703 7.774006 4.803504 23 C 7.385295 5.374321 5.439047 14.469210 4.330206 24 C 2.450207 6.674796 8.574924 5.392873 5.530083 25 C 6.381883 1.323144 1.351903 11.680197 4.115606 26 C 3.739019 7.857601 9.650072 4.830790 6.820983 27 C 2.823194 6.464678 8.544590 4.833850 5.580502 28 C 4.872149 8.708448 10.569214 3.508813 7.915595 29 C 4.207668 7.470607 9.566745 3.511690 6.871140 30 C 5.065342 8.540320 10.535940 2.591370 7.943041 31 C 6.460389 9.668350 11.669725 1.162167 9.259393 32 H 3.327433 4.964993 6.078567 10.930336 2.143546 33 H 2.933176 2.723843 4.167044 9.396638 2.157000 34 H 4.027908 3.299638 3.917601 11.056517 2.192807 35 H 2.780392 5.274793 7.146467 9.288996 2.819875 36 H 4.054402 5.497464 6.953459 11.041023 2.762353 37 H 3.255356 6.380559 7.964700 10.132227 3.498194 38 H 3.765566 1.930715 4.058489 9.666133 1.931971 39 H 5.256082 3.570975 4.960684 11.487472 2.702490 40 H 7.574449 6.041850 5.718224 15.035795 4.728086 41 H 7.565579 5.319033 5.839158 13.959537 4.710700 42 H 6.380409 3.225879 2.149960 12.836406 3.995529 43 H 3.356147 7.313434 8.666588 7.746672 5.822775 44 H 7.088742 2.102284 2.147717 11.841152 4.951078 45 H 4.102487 8.277343 9.913839 5.632732 7.117977 46 H 2.438724 5.714976 7.875116 5.656001 4.791236 47 H 5.840009 9.661620 11.448129 3.487820 8.898041 48 H 4.837749 7.601926 9.757434 3.493139 7.195107 11 12 13 14 15 11 C 0.000000 12 C 2.544036 0.000000 13 C 2.522312 2.527536 0.000000 14 C 1.529494 3.898458 3.074133 0.000000 15 C 1.504032 2.895959 3.866440 2.483988 0.000000 16 C 3.161088 3.095456 1.394538 3.839218 4.483212 17 C 3.560005 3.641945 1.396118 3.618012 4.908822 18 C 3.670328 4.422012 5.896717 4.272937 2.218035 19 C 4.437990 4.399611 2.449872 4.856634 5.819659 20 C 4.734130 4.806509 2.440364 4.676265 6.160464 21 C 4.890821 2.532276 3.596797 6.104956 5.421458 22 C 3.911253 4.560579 6.181599 4.754341 2.436683 23 C 5.066599 5.087645 2.796964 5.185907 6.520406 24 C 4.932973 5.536225 7.029404 5.321582 3.579913 25 C 5.633400 3.472245 4.210777 6.555753 6.139584 26 C 6.163783 6.680129 8.326410 6.593923 4.726965 27 C 5.207247 5.773202 7.034626 5.363932 4.112831 28 C 7.352828 7.802229 9.426208 7.666515 5.972766 29 C 6.568507 7.038600 8.302499 6.633591 5.497887 30 C 7.532611 7.964342 9.421588 7.689441 6.300903 31 C 8.906694 9.284814 10.719438 8.994817 7.711607 32 H 1.094935 2.821467 2.624955 2.153524 2.108751 33 H 2.798987 1.093228 3.462236 4.138160 2.571617 34 H 2.758735 1.090161 2.832714 4.230014 3.102927 35 H 2.161140 4.167637 3.546093 1.090867 2.735223 36 H 2.170873 4.236719 2.702677 1.093064 3.439533 37 H 2.163943 4.698976 4.014429 1.093097 2.718676 38 H 3.217214 2.403566 2.737919 3.769060 3.739895 39 H 3.743000 3.874188 2.127767 3.615207 4.931757 40 H 5.151420 5.082648 3.426004 5.639078 6.461112 41 H 5.616654 5.716528 3.426118 5.377948 7.018654 42 H 5.077235 2.872923 3.899755 6.379239 5.602099 43 H 4.946333 5.438176 7.182961 5.796199 3.496996 44 H 6.482445 4.455083 5.010691 7.271793 6.979066 45 H 6.352324 6.865471 8.598329 6.900545 4.858512 46 H 4.548583 5.164334 6.182525 4.602358 3.699438 47 H 8.294688 8.710036 10.413220 8.641966 6.871803 48 H 7.030933 7.466019 8.549076 6.963687 6.128549 16 17 18 19 20 16 C 0.000000 17 C 2.370312 0.000000 18 C 6.629971 6.807198 0.000000 19 C 1.384369 2.782146 7.988773 0.000000 20 C 2.756784 1.390760 8.141373 2.423638 0.000000 21 C 3.714698 4.289799 6.801631 4.474025 4.969124 22 C 6.646028 7.284104 1.372707 7.997397 8.548302 23 C 2.368033 2.386080 8.637659 1.386763 1.385815 24 C 7.901043 7.784281 1.469613 9.252376 9.152965 25 C 4.858261 4.332475 7.233776 5.526517 5.057061 26 C 9.115665 9.143734 2.510213 10.480821 10.508697 27 C 8.092964 7.557284 2.478425 9.395383 8.929824 28 C 10.307733 10.134331 3.778590 11.665628 11.512553 29 C 9.411922 8.723483 3.757896 10.697207 10.085643 30 C 10.446856 9.952350 4.270875 11.770273 11.326907 31 C 11.790997 11.168560 5.700058 13.099938 12.533388 32 H 2.737638 3.837147 4.307420 3.962267 4.801924 33 H 4.133940 4.488782 3.596572 5.466070 5.744822 34 H 2.891752 4.131964 4.747576 4.171539 5.127015 35 H 4.570421 3.837361 4.077994 5.591359 4.993604 36 H 3.384736 2.985229 5.339033 4.164529 3.833172 37 H 4.554595 4.616851 4.296737 5.514061 5.563996 38 H 4.020828 2.915639 4.908576 5.078415 4.234469 39 H 3.349584 1.084259 6.596266 3.866307 2.150504 40 H 2.152652 3.865446 8.640499 1.083349 3.409545 41 H 3.840754 2.165716 8.911921 3.398739 1.084070 42 H 3.636691 4.776096 7.073032 4.322659 5.333979 43 H 7.563805 8.323457 2.218182 8.904248 9.574159 44 H 5.746892 4.884194 7.941939 6.309806 5.514403 45 H 9.242945 9.538893 2.743586 10.610063 10.877506 46 H 7.324249 6.592357 2.662017 8.582272 7.954084 47 H 11.242292 11.166765 4.655874 12.608766 12.543556 48 H 9.749013 8.803031 4.626052 10.979744 10.132331 21 22 23 24 25 21 C 0.000000 22 C 6.856563 0.000000 23 C 5.028099 8.836923 0.000000 24 C 7.787192 2.539047 9.789178 0.000000 25 C 2.085872 7.650839 5.590799 7.917572 0.000000 26 C 8.848062 3.031440 11.092089 1.401954 9.051400 27 C 7.923142 3.772227 9.741315 1.401710 7.696377 28 C 9.877200 4.413766 12.193221 2.423511 9.865788 29 C 9.055122 4.954786 10.973607 2.423490 8.634427 30 C 9.976178 5.219108 12.145558 2.801506 9.680765 31 C 11.198902 6.624808 13.414698 4.230708 10.752093 32 H 4.929043 4.214625 4.827475 5.685276 6.023854 33 H 3.209915 3.808684 6.128311 4.610564 3.867690 34 H 2.647325 4.569391 5.116912 6.005593 4.132824 35 H 6.379184 4.855221 5.742089 4.875879 6.502354 36 H 6.127019 5.779573 4.328614 6.383573 6.555637 37 H 6.988900 4.638166 5.938343 5.353331 7.576547 38 H 3.680168 5.649291 5.132982 5.589575 3.148845 39 H 4.686677 7.264739 3.374556 7.403934 4.290633 40 H 4.977441 8.498011 2.161361 9.968037 6.267010 41 H 5.762229 9.422150 2.143136 9.827725 5.533545 42 H 1.081279 6.921026 5.115491 8.175583 3.145672 43 H 7.592499 1.080552 9.807599 2.948248 8.455200 44 H 3.131124 8.473325 6.180496 8.484658 1.081269 45 H 9.019705 2.736471 11.338984 2.163177 9.450157 46 H 7.299433 4.030979 8.830966 2.144392 6.965693 47 H 10.741929 5.077047 13.186296 3.407541 10.790354 48 H 9.367114 5.896290 11.124266 3.407545 8.716695 26 27 28 29 30 26 C 0.000000 27 C 2.413195 0.000000 28 C 1.384493 2.787581 0.000000 29 C 2.786848 1.385423 2.424362 0.000000 30 C 2.411281 2.411646 1.401769 1.400738 0.000000 31 C 3.717383 3.719232 2.451975 2.453298 1.429204 32 H 6.807084 6.131731 8.072729 7.510014 8.386004 33 H 5.703869 4.896540 6.796905 6.132890 6.986987 34 H 7.041082 6.451199 8.255503 7.757114 8.577368 35 H 6.207857 4.665115 7.145816 5.849298 6.997592 36 H 7.674432 6.347175 8.729952 7.584326 8.696230 37 H 6.505670 5.547967 7.602050 6.796874 7.734649 38 H 6.919687 5.225436 7.766937 6.297890 7.501377 39 H 8.792693 6.997581 9.675276 8.071238 9.359616 40 H 11.137667 10.219763 12.371555 11.549032 12.566103 41 H 11.208210 9.474956 12.139423 10.552929 11.846595 42 H 9.168364 8.474214 10.278945 9.663074 10.509474 43 H 2.925968 4.318152 4.261176 5.319249 5.301284 44 H 9.617204 8.112791 10.319267 8.927978 10.007484 45 H 1.085244 3.402715 2.131489 3.871989 3.388596 46 H 3.390824 1.084405 3.871875 2.149926 3.399494 47 H 2.147824 3.872371 1.084810 3.406258 2.156614 48 H 3.871741 2.148510 3.406417 1.084907 2.155606 31 32 33 34 35 31 C 0.000000 32 H 9.786079 0.000000 33 H 8.302362 3.269888 0.000000 34 H 9.937541 2.607910 1.781051 0.000000 35 H 8.239070 3.058898 4.231625 4.727253 0.000000 36 H 9.974056 2.502275 4.707795 4.531758 1.776983 37 H 9.043517 2.480515 4.849387 4.873025 1.774871 38 H 8.666098 4.031622 2.576004 3.457023 3.462672 39 H 10.507096 4.290993 4.522610 4.588444 3.514780 40 H 13.922545 4.492869 6.144028 4.650390 6.467482 41 H 12.990141 5.779017 6.599603 6.129272 5.550887 42 H 11.779126 4.885647 3.598403 2.548008 6.810879 43 H 6.636515 5.149110 4.649576 5.350394 5.912381 44 H 10.980865 6.956485 4.760030 5.184872 7.099834 45 H 4.581512 6.841083 5.912180 7.063075 6.674251 46 H 4.600257 5.557938 4.405251 5.942383 3.806134 47 H 2.671533 8.953363 7.688304 9.097505 8.165948 48 H 2.673886 8.037998 6.622669 8.281789 6.066850 36 37 38 39 40 36 H 0.000000 37 H 1.773583 0.000000 38 H 3.969727 4.804710 0.000000 39 H 3.118313 4.670185 2.432396 0.000000 40 H 4.977594 6.169024 6.054605 4.949560 0.000000 41 H 4.493237 6.262841 4.787619 2.503782 4.296849 42 H 6.390282 7.161070 4.508407 5.347903 4.604421 43 H 6.817053 5.601255 6.642643 8.325687 9.336445 44 H 7.238972 8.323643 3.674282 4.678617 7.084462 45 H 7.987490 6.717934 7.449283 9.299850 11.177822 46 H 5.512258 4.933592 4.312182 5.976643 9.459183 47 H 9.717341 8.516629 8.798534 10.734039 13.276850 48 H 7.828455 7.210108 6.383233 8.044662 11.889606 41 42 43 44 45 41 H 0.000000 42 H 6.216114 0.000000 43 H 10.467264 7.585125 0.000000 44 H 5.802275 4.162226 9.279552 0.000000 45 H 11.648175 9.216983 2.267097 10.098677 0.000000 46 H 8.453384 7.914791 4.784049 7.357664 4.293674 47 H 13.191794 11.096650 4.714212 11.250684 2.456487 48 H 10.495442 10.065358 6.340604 8.889936 4.956852 46 47 48 46 H 0.000000 47 H 4.956679 0.000000 48 H 2.484917 4.300605 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757630 0.0628133 0.0598204 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1719072050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= 0.000001 -0.000009 0.000005 Rot= 1.000000 -0.000008 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1634 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1773. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2280 79. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036886 A.U. after 5 cycles NFock= 5 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 -0.000001347 0.000002005 -0.000002310 2 9 0.000000046 -0.000000443 -0.000001449 3 9 0.000002757 0.000000253 0.000001034 4 8 0.000004030 0.000001068 -0.000000057 5 7 0.000004346 -0.000000255 0.000001494 6 7 0.000001713 0.000001895 -0.000001747 7 7 0.000001923 -0.000000983 -0.000001689 8 7 -0.000001722 -0.000001904 0.000000772 9 7 0.000001498 0.000000875 0.000000056 10 6 -0.000002185 0.000000185 0.000000562 11 6 -0.000000766 -0.000001260 -0.000001090 12 6 -0.000001684 0.000000947 0.000001893 13 6 0.000000370 0.000000323 -0.000003448 14 6 0.000000695 -0.000001890 -0.000003286 15 6 -0.000000827 -0.000003884 0.000004730 16 6 -0.000004650 -0.000001920 0.000003088 17 6 -0.000000041 0.000000235 -0.000000096 18 6 -0.000003623 -0.000000018 -0.000001050 19 6 0.000006041 -0.000000119 0.000003856 20 6 -0.000000947 0.000000184 0.000001153 21 6 -0.000002541 -0.000000763 0.000001494 22 6 0.000002933 -0.000002488 -0.000000149 23 6 -0.000003815 0.000000788 -0.000005973 24 6 0.000001609 0.000000138 0.000001486 25 6 -0.000001688 0.000000672 0.000005311 26 6 0.000001924 -0.000000145 0.000001136 27 6 0.000000567 0.000002124 -0.000005522 28 6 -0.000000701 -0.000001352 0.000003257 29 6 -0.000001181 0.000000322 0.000000474 30 6 0.000001992 0.000001382 -0.000002572 31 6 -0.000004553 0.000000931 0.000001304 32 1 0.000000555 0.000000608 -0.000001030 33 1 -0.000000173 -0.000001011 -0.000000268 34 1 0.000000325 -0.000000212 -0.000000192 35 1 0.000000126 0.000000859 -0.000000540 36 1 0.000000705 0.000000765 -0.000000499 37 1 -0.000000489 0.000000930 -0.000000830 38 1 -0.000001748 0.000000655 0.000000036 39 1 0.000000076 0.000000749 0.000000445 40 1 -0.000001113 -0.000000925 -0.000000755 41 1 -0.000000333 0.000000909 -0.000000507 42 1 0.000000572 -0.000000001 0.000001109 43 1 0.000000506 -0.000001593 -0.000000526 44 1 0.000000412 -0.000000411 0.000001452 45 1 -0.000000060 -0.000000237 -0.000000749 46 1 0.000000666 0.000000757 0.000000684 47 1 0.000000199 -0.000000097 -0.000000055 48 1 -0.000000400 0.000001355 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006041 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003808 RMS 0.000000929 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.10D-09 DEPred=-1.71D-09 R= 1.23D+00 Trust test= 1.23D+00 RLast= 7.00D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00116 0.00284 0.00367 0.00498 0.00685 Eigenvalues --- 0.00782 0.00958 0.01299 0.01346 0.01498 Eigenvalues --- 0.01799 0.01859 0.02001 0.02055 0.02074 Eigenvalues --- 0.02135 0.02143 0.02171 0.02180 0.02182 Eigenvalues --- 0.02185 0.02208 0.02211 0.02216 0.02236 Eigenvalues --- 0.02241 0.02269 0.02272 0.02280 0.02299 Eigenvalues --- 0.02425 0.02468 0.02518 0.02620 0.02911 Eigenvalues --- 0.03892 0.04851 0.04921 0.05479 0.05621 Eigenvalues --- 0.05643 0.05712 0.06059 0.06310 0.06514 Eigenvalues --- 0.06828 0.08173 0.08382 0.09395 0.12804 Eigenvalues --- 0.14947 0.15478 0.15960 0.15998 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16066 0.16111 0.16261 0.16871 0.17048 Eigenvalues --- 0.17913 0.18984 0.20639 0.21998 0.22254 Eigenvalues --- 0.22700 0.22870 0.23482 0.23939 0.24297 Eigenvalues --- 0.24512 0.24704 0.24881 0.24987 0.25012 Eigenvalues --- 0.25132 0.25634 0.25778 0.25924 0.27093 Eigenvalues --- 0.27776 0.28118 0.28923 0.29656 0.31174 Eigenvalues --- 0.32162 0.33170 0.33592 0.34450 0.34479 Eigenvalues --- 0.34493 0.34599 0.34768 0.35242 0.35329 Eigenvalues --- 0.35404 0.35407 0.35458 0.35495 0.35511 Eigenvalues --- 0.35571 0.35651 0.35847 0.35921 0.36064 Eigenvalues --- 0.36781 0.41544 0.41740 0.42407 0.42834 Eigenvalues --- 0.43135 0.44171 0.44974 0.45482 0.46459 Eigenvalues --- 0.46759 0.47352 0.47604 0.47621 0.48281 Eigenvalues --- 0.48392 0.48867 0.49146 0.52131 0.52763 Eigenvalues --- 0.53900 0.54015 0.56462 0.58427 0.61645 Eigenvalues --- 0.63928 0.68615 1.27133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-7.14745695D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.72322 -0.72322 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012338 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 3.30527 -0.00000 -0.00002 -0.00000 -0.00002 3.30525 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 -0.00000 -0.00000 -0.00001 2.55527 R4 2.52737 -0.00000 0.00001 -0.00000 0.00000 2.52737 R5 2.64972 0.00000 0.00001 0.00000 0.00001 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00001 -0.00000 0.00001 2.54918 R8 2.73435 -0.00000 0.00000 -0.00001 -0.00000 2.73434 R9 2.53644 0.00000 -0.00001 0.00000 -0.00000 2.53644 R10 2.45027 0.00000 0.00000 0.00000 0.00001 2.45028 R11 2.59963 -0.00000 -0.00000 -0.00000 -0.00001 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 0.00000 2.49726 R14 2.55473 -0.00000 -0.00000 0.00000 -0.00000 2.55472 R15 2.19618 0.00000 -0.00000 0.00000 -0.00000 2.19618 R16 2.94861 0.00000 -0.00001 0.00000 -0.00001 2.94860 R17 2.92084 0.00000 0.00000 -0.00000 0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00001 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00001 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 -0.00000 -0.00000 -0.00000 2.06590 R23 2.06011 -0.00000 0.00000 -0.00000 0.00000 2.06011 R24 2.63530 0.00000 0.00001 0.00000 0.00001 2.63530 R25 2.63828 0.00000 -0.00001 0.00000 -0.00001 2.63827 R26 2.06144 -0.00000 -0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 -0.00000 -0.00000 -0.00000 2.06565 R29 2.61608 -0.00000 -0.00000 -0.00000 -0.00001 2.61607 R30 2.62816 0.00000 0.00001 0.00000 0.00001 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00001 2.77717 R34 2.62060 0.00000 0.00000 0.00000 0.00001 2.62061 R35 2.04723 0.00000 -0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 -0.00001 -0.00000 -0.00001 2.61880 R37 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 -0.00000 0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64885 0.00000 -0.00000 0.00001 0.00000 2.64885 R42 2.04330 -0.00000 0.00000 -0.00000 0.00000 2.04330 R43 2.61631 -0.00000 -0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 0.00000 2.05082 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R47 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R48 2.04999 0.00000 0.00000 -0.00000 0.00000 2.04999 R49 2.64701 0.00000 -0.00000 0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00001 0.00000 0.00001 1.56185 A2 1.87242 -0.00000 -0.00001 0.00000 -0.00001 1.87242 A3 2.09651 0.00000 0.00000 -0.00000 -0.00000 2.09651 A4 1.90991 0.00000 -0.00000 0.00000 0.00000 1.90991 A5 2.27580 -0.00000 -0.00000 -0.00000 -0.00001 2.27580 A6 1.95767 -0.00000 0.00000 -0.00000 0.00000 1.95767 A7 1.79197 -0.00000 0.00000 -0.00001 -0.00001 1.79196 A8 1.78997 -0.00000 0.00001 -0.00001 0.00000 1.78997 A9 1.87350 0.00000 -0.00001 0.00001 -0.00000 1.87350 A10 1.90503 -0.00000 -0.00000 -0.00000 -0.00001 1.90502 A11 1.93266 0.00000 -0.00001 0.00001 0.00001 1.93266 A12 1.91959 -0.00000 0.00001 -0.00001 0.00000 1.91959 A13 1.90645 -0.00000 0.00001 -0.00001 0.00000 1.90646 A14 1.92593 0.00000 -0.00000 0.00000 0.00000 1.92593 A15 1.93885 0.00000 -0.00000 0.00000 0.00000 1.93885 A16 1.96730 0.00000 0.00001 -0.00000 0.00001 1.96730 A17 1.85597 -0.00000 0.00001 -0.00001 0.00000 1.85597 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90524 0.00000 -0.00001 0.00000 -0.00000 1.90524 A20 1.87477 0.00000 -0.00001 0.00000 -0.00001 1.87476 A21 1.94476 -0.00000 0.00001 -0.00001 0.00000 1.94476 A22 1.89472 0.00000 -0.00000 0.00001 0.00000 1.89472 A23 1.87843 -0.00000 -0.00001 -0.00000 -0.00001 1.87842 A24 1.89249 -0.00000 0.00000 -0.00001 -0.00000 1.89249 A25 1.94472 0.00000 -0.00001 0.00001 0.00000 1.94472 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14908 -0.00000 -0.00001 -0.00001 -0.00001 2.14907 A28 2.10449 0.00000 0.00000 0.00001 0.00001 2.10449 A29 2.02960 0.00000 0.00000 -0.00000 0.00000 2.02960 A30 1.91982 -0.00000 -0.00000 0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 -0.00000 0.00000 -0.00000 1.93101 A32 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A33 1.90085 0.00000 -0.00000 0.00000 0.00000 1.90085 A34 1.89748 0.00000 0.00000 0.00000 0.00001 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 0.00000 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1.92863 A55 2.14367 0.00000 0.00002 -0.00000 0.00001 2.14369 A56 2.21086 -0.00000 -0.00001 0.00000 -0.00001 2.21085 A57 1.92268 -0.00000 -0.00001 -0.00000 -0.00001 1.92267 A58 2.10837 0.00000 0.00000 -0.00000 0.00000 2.10837 A59 2.25212 0.00000 0.00001 0.00000 0.00001 2.25213 A60 2.06966 -0.00000 -0.00001 -0.00000 -0.00001 2.06965 A61 2.08618 0.00000 0.00000 0.00000 0.00000 2.08618 A62 2.12735 -0.00000 0.00000 -0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 -0.00000 0.00000 0.00000 2.08268 A65 2.07340 0.00000 -0.00000 0.00000 -0.00000 2.07340 A66 2.00425 0.00000 -0.00001 0.00001 0.00000 2.00425 A67 2.12250 -0.00000 0.00000 -0.00001 -0.00001 2.12249 A68 2.15642 0.00000 0.00000 -0.00000 0.00000 2.15643 A69 2.10937 -0.00000 0.00000 -0.00000 0.00000 2.10937 A70 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A71 2.07383 0.00000 -0.00000 0.00000 -0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07088 0.00000 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-0.00001 3.14037 D116 -0.00006 -0.00000 -0.00001 -0.00000 -0.00001 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 0.00000 -0.00107 D118 -3.14093 -0.00000 -0.00000 0.00000 -0.00000 -3.14094 D119 3.13647 0.00000 0.00001 0.00000 0.00001 3.13648 D120 -0.00340 -0.00000 0.00001 0.00000 0.00001 -0.00339 D121 0.00191 0.00000 -0.00001 0.00000 -0.00001 0.00191 D122 -3.14141 0.00000 0.00000 -0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 -0.00000 -0.00000 -0.00001 -3.14083 D124 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000736 0.000006 NO RMS Displacement 0.000123 0.000004 NO Predicted change in Energy=-9.640499D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740236 -1.726834 2.571922 2 9 0 -3.562961 -1.071788 1.753740 3 9 0 -7.004244 -1.083771 -1.411410 4 8 0 -0.860888 0.258316 -1.269454 5 7 0 -2.103390 2.031819 0.710481 6 7 0 1.541873 -1.033029 0.241363 7 7 0 -1.798859 2.729432 -0.403212 8 7 0 -3.482656 3.731244 0.711304 9 7 0 8.620831 0.986442 -1.665540 10 6 0 -1.547679 -0.221196 -0.144959 11 6 0 -0.889184 -1.576822 0.259147 12 6 0 -1.407276 0.798682 1.007924 13 6 0 -3.027281 -0.456007 -0.471871 14 6 0 -0.801525 -2.524562 -0.938129 15 6 0 0.471829 -1.400817 0.874601 16 6 0 -3.961824 -0.867221 0.478015 17 6 0 -3.506027 -0.269902 -1.770064 18 6 0 2.640996 -0.979610 1.066909 19 6 0 -5.299340 -1.084672 0.194756 20 6 0 -4.839817 -0.476098 -2.105789 21 6 0 -3.110286 2.639972 1.356918 22 6 0 2.392178 -1.322988 2.372478 23 6 0 -5.716793 -0.880278 -1.111795 24 6 0 3.933547 -0.568394 0.501238 25 6 0 -2.655640 3.736707 -0.358113 26 6 0 5.117448 -0.612808 1.250827 27 6 0 3.990363 -0.117063 -0.824608 28 6 0 6.322788 -0.213627 0.698899 29 6 0 5.191470 0.283733 -1.386835 30 6 0 6.367372 0.239058 -0.627017 31 6 0 7.609920 0.651193 -1.200461 32 1 0 -1.538718 -2.019685 1.021289 33 1 0 -0.345891 1.022405 1.144151 34 1 0 -1.815423 0.405584 1.939236 35 1 0 -0.137824 -2.107103 -1.696561 36 1 0 -1.789451 -2.680678 -1.379060 37 1 0 -0.407004 -3.493640 -0.621743 38 1 0 -1.036797 1.216705 -1.329848 39 1 0 -2.794892 0.038076 -2.528387 40 1 0 -5.988622 -1.401952 0.967976 41 1 0 -5.200590 -0.328831 -3.117403 42 1 0 -3.527590 2.261598 2.279878 43 1 0 3.074644 -1.355286 3.209610 44 1 0 -2.674545 4.499382 -1.124346 45 1 0 5.104050 -0.970193 2.275450 46 1 0 3.073585 -0.085696 -1.402939 47 1 0 7.234556 -0.252531 1.285396 48 1 0 5.226927 0.633547 -2.413187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428997 0.000000 3 F 8.732550 4.675548 0.000000 4 O 4.610921 4.267327 6.289847 0.000000 5 N 5.067410 3.584844 6.182854 2.934155 0.000000 6 N 2.560369 5.324295 8.704616 3.118237 4.785531 7 N 5.929312 4.713149 6.530927 2.781471 1.348968 8 N 7.147401 4.915510 6.331813 4.781035 2.188703 9 N 9.349959 12.820787 15.763671 9.517880 11.033912 10 C 3.857842 2.896537 5.667630 1.402178 2.473189 11 C 2.833098 3.104506 6.358287 2.388547 3.834096 12 C 3.665533 2.949895 6.381446 2.403536 1.446953 13 C 5.007381 2.370546 4.134374 2.416538 2.905307 14 C 3.915846 4.120952 6.385420 2.803161 5.017307 15 C 1.749064 4.142545 7.824196 3.020899 4.294377 16 C 5.218501 1.352189 3.587916 3.733134 3.451412 17 C 6.245498 3.614341 3.609506 2.743426 3.663114 18 C 2.536985 6.242541 9.959095 4.387966 5.630714 19 C 6.522251 2.333583 2.342321 4.862858 4.493615 20 C 7.387984 4.108670 2.352907 4.131670 4.659297 21 C 5.947416 3.760258 6.057459 4.198798 1.342226 22 C 1.712245 5.992464 10.132511 5.132897 5.850393 23 C 7.481955 3.589841 1.337425 4.990098 4.985747 24 C 3.978310 7.617073 11.115714 5.177393 6.576435 25 C 7.068760 5.329614 6.576990 4.018816 2.086509 26 C 4.705989 8.707071 12.419530 6.546081 7.708861 27 C 4.969014 8.038164 11.052612 4.886044 6.641387 28 C 6.079712 9.978836 13.521107 7.463400 8.720243 29 C 6.287099 9.398974 12.272168 6.053549 7.789065 30 C 6.764806 10.295525 13.459764 7.256779 8.761091 31 C 8.190143 11.684573 14.718301 8.480194 9.995310 32 H 2.771977 2.352139 6.055240 3.300946 4.102455 33 H 3.282761 3.886744 7.436432 2.583514 2.072628 34 H 3.388051 2.295850 6.353650 3.350898 2.058495 35 H 4.374418 4.970716 6.948110 2.510070 5.175710 36 H 4.787420 3.943134 5.453918 3.084142 5.164529 37 H 3.825867 4.633396 7.067858 3.834412 5.931546 38 H 5.200584 4.596436 6.396035 0.976269 2.442329 39 H 6.451759 4.489804 4.497201 2.318144 3.865676 40 H 6.925007 2.571044 2.606570 5.835773 5.191542 41 H 8.343635 5.192480 2.594901 4.753175 5.460587 42 H 5.848694 3.374838 6.074885 4.870544 2.131701 43 H 2.448297 6.801304 11.091056 6.176904 6.673093 44 H 8.005554 6.333293 7.071088 4.614873 3.127568 45 H 4.438837 8.683293 12.657670 7.046705 7.962939 46 H 4.892583 7.414900 10.127134 3.951738 5.979254 47 H 6.782692 10.838676 14.515755 8.504377 9.630474 48 H 7.110070 9.875909 12.391701 6.205675 8.089871 6 7 8 9 10 6 N 0.000000 7 N 5.072680 0.000000 8 N 6.940103 2.254095 0.000000 9 N 7.604353 10.639616 12.636365 0.000000 10 C 3.217709 2.972540 4.483202 10.352253 0.000000 11 C 2.491197 4.450849 5.925041 10.035693 1.560333 12 C 3.555314 2.423311 3.604872 10.380057 1.545640 13 C 4.660346 3.414785 4.374967 11.797628 1.533372 14 C 3.017844 5.374501 7.003156 10.081521 2.547815 15 C 1.296631 4.883420 6.480946 8.863270 2.551357 16 C 5.511277 4.288460 4.629244 12.897833 2.575566 17 C 5.487212 3.711969 4.708173 12.192211 2.545283 18 C 1.375664 5.969134 7.734191 6.862220 4.425925 19 C 6.841566 5.211365 5.173027 14.195822 3.864706 20 C 6.822408 4.735147 5.242101 13.547024 3.840312 21 C 6.031417 2.196794 1.321496 12.226550 3.589381 22 C 2.312736 6.456885 7.925808 7.774006 4.803531 23 C 7.385296 5.374227 5.438860 14.469234 4.330205 24 C 2.450209 6.674890 8.575026 5.392872 5.530095 25 C 6.381918 1.323145 1.351901 11.680416 4.115581 26 C 3.739030 7.857590 9.650060 4.830785 6.820960 27 C 2.823188 6.464921 8.544852 4.833852 5.580562 28 C 4.872156 8.708467 10.569243 3.508809 7.915580 29 C 4.207666 7.470854 9.567026 3.511693 6.871197 30 C 5.065346 8.540456 10.536105 2.591368 7.943063 31 C 6.460392 9.668495 11.669910 1.162167 9.259415 32 H 3.327433 4.964976 6.078500 10.930337 2.143543 33 H 2.933171 2.723855 4.167068 9.396689 2.156998 34 H 4.027879 3.299637 3.917588 11.056545 2.192808 35 H 2.780389 5.274833 7.146468 9.288973 2.819894 36 H 4.054409 5.497423 6.953366 11.041005 2.762338 37 H 3.255407 6.380568 7.964647 10.132248 3.498193 38 H 3.765574 1.930735 4.058501 9.666203 1.931974 39 H 5.256074 3.570973 4.960656 11.487499 2.702497 40 H 7.574459 6.041739 5.717993 15.035822 4.728085 41 H 7.565580 5.318983 5.839050 13.959567 4.710708 42 H 6.380405 3.225888 2.149954 12.836529 3.995516 43 H 3.356148 7.313579 8.666747 7.746674 5.822814 44 H 7.088788 2.102281 2.147717 11.841417 4.951049 45 H 4.102507 8.277234 9.913706 5.632723 7.117926 46 H 2.438711 5.715339 7.875490 5.656004 4.791341 47 H 5.840019 9.661578 11.448086 3.487813 8.898008 48 H 4.837740 7.602262 9.757817 3.493150 7.195187 11 12 13 14 15 11 C 0.000000 12 C 2.544034 0.000000 13 C 2.522315 2.527540 0.000000 14 C 1.529498 3.898463 3.074135 0.000000 15 C 1.504035 2.895964 3.866449 2.483994 0.000000 16 C 3.161100 3.095441 1.394543 3.839236 4.483223 17 C 3.560001 3.641956 1.396115 3.618002 4.908825 18 C 3.670329 4.422025 5.896725 4.272939 2.218035 19 C 4.437999 4.399594 2.449870 4.856650 5.819668 20 C 4.734132 4.806518 2.440364 4.676262 6.160472 21 C 4.890783 2.532270 3.596727 6.104919 5.421453 22 C 3.911258 4.560630 6.181628 4.754329 2.436685 23 C 5.066603 5.087638 2.796960 5.185913 6.520413 24 C 4.932978 5.536245 7.029416 5.321586 3.579918 25 C 5.633380 3.472242 4.210690 6.555734 6.139609 26 C 6.163796 6.680069 8.326397 6.593980 4.726973 27 C 5.207245 5.773324 7.034674 5.363872 4.112835 28 C 7.352838 7.802189 9.426200 7.666558 5.972772 29 C 6.568506 7.038714 8.302545 6.633540 5.497891 30 C 7.532617 7.964381 9.421608 7.689439 6.300910 31 C 8.906698 9.284855 10.719458 8.994812 7.711612 32 H 1.094935 2.821462 2.624964 2.153526 2.108747 33 H 2.798997 1.093228 3.462237 4.138172 2.571639 34 H 2.758723 1.090161 2.832733 4.230009 3.102910 35 H 2.161141 4.167653 3.546117 1.090866 2.735213 36 H 2.170875 4.236708 2.702661 1.093064 3.439538 37 H 2.163944 4.698978 4.014415 1.093097 2.718696 38 H 3.217217 2.403575 2.737904 3.769068 3.739916 39 H 3.742989 3.874209 2.127764 3.615183 4.931756 40 H 5.151436 5.082630 3.426006 5.639102 6.461127 41 H 5.616653 5.716541 3.426118 5.377940 7.018660 42 H 5.077205 2.872929 3.899720 6.379211 5.602092 43 H 4.946337 5.438254 7.183001 5.796174 3.496996 44 H 6.482425 4.455079 5.010592 7.271772 6.979098 45 H 6.352348 6.865340 8.598296 6.900650 4.858526 46 H 4.548574 5.164542 6.182603 4.602238 3.699441 47 H 8.294702 8.709954 10.413198 8.642036 6.871811 48 H 7.030925 7.466184 8.549139 6.963596 6.128551 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629982 6.807202 0.000000 19 C 1.384366 2.782146 7.988781 0.000000 20 C 2.756790 1.390763 8.141381 2.423640 0.000000 21 C 3.714565 4.289754 6.801671 4.473874 4.969055 22 C 6.646056 7.284125 1.372709 7.997420 8.548324 23 C 2.368034 2.386077 8.637665 1.386766 1.385812 24 C 7.901058 7.784290 1.469616 9.252387 9.152978 25 C 4.858125 4.332399 7.233857 5.526347 5.056949 26 C 9.115654 9.143724 2.510216 10.480812 10.508695 27 C 8.093011 7.557322 2.478430 9.395421 8.929860 28 C 10.307726 10.134325 3.778592 11.665622 11.512554 29 C 9.411968 8.723522 3.757900 10.697245 10.085681 30 C 10.446877 9.952367 4.270880 11.770290 11.326928 31 C 11.791018 11.168579 5.700061 13.099956 12.533409 32 H 2.737656 3.837147 4.307417 3.962282 4.801929 33 H 4.133932 4.488782 3.596599 5.466057 5.744823 34 H 2.891753 4.131988 4.747566 4.171541 5.127041 35 H 4.570455 3.837383 4.077971 5.591394 4.993634 36 H 3.384754 2.985190 5.339031 4.164547 3.833150 37 H 4.554590 4.616826 4.296766 5.514050 5.563972 38 H 4.020808 2.915629 4.908605 5.078388 4.234457 39 H 3.349588 1.084259 6.596266 3.866307 2.150507 40 H 2.152652 3.865447 8.640514 1.083349 3.409544 41 H 3.840760 2.165719 8.911927 3.398742 1.084070 42 H 3.636589 4.776085 7.073060 4.322541 5.333948 43 H 7.563842 8.323488 2.218186 8.904279 9.574191 44 H 5.746745 4.884095 7.942036 6.309615 5.514258 45 H 9.242913 9.538869 2.743591 10.610038 10.877493 46 H 7.324325 6.592420 2.662023 8.582333 7.954139 47 H 11.242270 11.166748 4.655875 12.608747 12.543548 48 H 9.749076 8.803085 4.626055 10.979796 10.132380 21 22 23 24 25 21 C 0.000000 22 C 6.856642 0.000000 23 C 5.027980 8.836944 0.000000 24 C 7.787258 2.539049 9.789188 0.000000 25 C 2.085872 7.650956 5.590640 7.917687 0.000000 26 C 8.848019 3.031428 11.092083 1.401956 9.051402 27 C 7.923353 3.772242 9.741348 1.401711 7.696657 28 C 9.877192 4.413756 12.193218 2.423510 9.865830 29 C 9.055341 4.954798 10.973641 2.423491 8.634723 30 C 9.976292 5.219111 12.145574 2.801507 9.680941 31 C 11.199029 6.624810 13.414714 4.230708 10.752287 32 H 4.928984 4.214623 4.827485 5.685277 6.023813 33 H 3.209934 3.808764 6.128302 4.610593 3.867709 34 H 2.647311 4.569417 5.116925 6.005591 4.132815 35 H 6.379184 4.855185 5.742121 4.875859 6.502381 36 H 6.126948 5.779566 4.328613 6.383570 6.555566 37 H 6.988851 4.638158 5.938323 5.353366 7.576529 38 H 3.680185 5.649348 5.132958 5.589612 3.148862 39 H 4.686676 7.264756 3.374554 7.403940 4.290613 40 H 4.977273 8.498040 2.161361 9.968054 6.266826 41 H 5.762179 9.422169 2.143135 9.827736 5.533449 42 H 1.081279 6.921090 5.115413 8.175633 3.145670 43 H 7.592623 1.080552 9.807627 2.948253 8.455365 44 H 3.131126 8.473457 6.180306 8.484796 1.081270 45 H 9.019552 2.736444 11.338966 2.163180 9.450045 46 H 7.299749 4.031003 8.831018 2.144393 6.966092 47 H 10.741855 5.077031 13.186282 3.407541 10.790326 48 H 9.367420 5.896305 11.124311 3.407545 8.717098 26 27 28 29 30 26 C 0.000000 27 C 2.413196 0.000000 28 C 1.384490 2.787581 0.000000 29 C 2.786848 1.385423 2.424362 0.000000 30 C 2.411282 2.411646 1.401772 1.400737 0.000000 31 C 3.717382 3.719231 2.451977 2.453296 1.429202 32 H 6.807095 6.131724 8.072735 7.510008 8.386005 33 H 5.703804 4.896683 6.796860 6.133017 6.987029 34 H 7.041003 6.451290 8.255442 7.757199 8.577384 35 H 6.207890 4.665028 7.145837 5.849222 6.997569 36 H 7.674480 6.347108 8.729987 7.584263 8.696216 37 H 6.505788 5.547906 7.602149 6.796824 7.734677 38 H 6.919662 5.225566 7.766927 6.298015 7.501432 39 H 8.792681 6.997615 9.675269 8.071275 9.359631 40 H 11.137664 10.219806 12.371554 11.549075 12.566126 41 H 11.208210 9.474986 12.139426 10.552962 11.846614 42 H 9.168306 8.474401 10.278919 9.663268 10.509566 43 H 2.925945 4.318177 4.261161 5.319270 5.301292 44 H 9.617229 8.113101 10.319336 8.928315 10.007696 45 H 1.085245 3.402718 2.131485 3.871989 3.388596 46 H 3.390826 1.084404 3.871874 2.149925 3.399493 47 H 2.147822 3.872371 1.084810 3.406258 2.156615 48 H 3.871741 2.148508 3.406419 1.084908 2.155607 31 32 33 34 35 31 C 0.000000 32 H 9.786079 0.000000 33 H 8.302406 3.269900 0.000000 34 H 9.937560 2.607896 1.781053 0.000000 35 H 8.239044 3.058897 4.231638 4.727256 0.000000 36 H 9.974038 2.502289 4.707790 4.531752 1.776982 37 H 9.043540 2.480499 4.849411 4.873008 1.774874 38 H 8.666156 4.031624 2.576000 3.457034 3.462706 39 H 10.507113 4.290985 4.522615 4.588472 3.514789 40 H 13.922567 4.492893 6.144018 4.650390 6.467522 41 H 12.990161 5.779019 6.599605 6.129300 5.550914 42 H 11.779231 4.885596 3.598428 2.548007 6.810883 43 H 6.636521 5.149105 4.649688 5.350446 5.912334 44 H 10.981101 6.956442 4.760050 5.184863 7.099861 45 H 4.581510 6.841105 5.912033 7.062924 6.674329 46 H 4.600254 5.557925 4.405493 5.942548 3.805975 47 H 2.671535 8.953375 7.688211 9.097403 8.165996 48 H 2.673887 8.037985 6.622852 8.281922 6.066734 36 37 38 39 40 36 H 0.000000 37 H 1.773583 0.000000 38 H 3.969698 4.804727 0.000000 39 H 3.118251 4.670152 2.432399 0.000000 40 H 4.977626 6.169022 6.054580 4.949560 0.000000 41 H 4.493205 6.262811 4.787610 2.503785 4.296848 42 H 6.390231 7.161022 4.508434 5.347926 4.604277 43 H 6.817036 5.601223 6.642722 8.325715 9.336483 44 H 7.238890 8.323627 3.674292 4.678576 7.084255 45 H 7.987587 6.718126 7.449207 9.299825 11.177803 46 H 5.512133 4.933442 4.312403 5.976703 9.459248 47 H 9.717403 8.516772 8.798490 10.734022 13.276836 48 H 7.828349 7.210001 6.383410 8.044715 11.889662 41 42 43 44 45 41 H 0.000000 42 H 6.216100 0.000000 43 H 10.467292 7.585232 0.000000 44 H 5.802139 4.162224 9.279736 0.000000 45 H 11.648167 9.216816 2.267033 10.098584 0.000000 46 H 8.453429 7.915076 4.784085 7.358094 4.293678 47 H 13.191789 11.096559 4.714184 11.250681 2.456482 48 H 10.495484 10.065633 6.340632 8.890391 4.956853 46 47 48 46 H 0.000000 47 H 4.956678 0.000000 48 H 2.484913 4.300607 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757681 0.0628126 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1730795024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= 0.000001 0.000002 0.000002 Rot= 1.000000 -0.000003 -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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3370 1640. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2234. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2835 2537. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036886 A.U. after 5 cycles NFock= 5 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 0.000001400 -0.000004008 0.000000761 2 9 0.000000083 -0.000001226 0.000000167 3 9 0.000003635 0.000000455 0.000000735 4 8 0.000000461 0.000000765 0.000001406 5 7 0.000003683 -0.000004321 -0.000002153 6 7 0.000000460 -0.000001155 -0.000002743 7 7 0.000002255 0.000000781 0.000003688 8 7 -0.000001663 -0.000000124 0.000002312 9 7 0.000001591 0.000001698 -0.000000381 10 6 -0.000000670 0.000002521 -0.000002448 11 6 -0.000000366 -0.000002121 -0.000000490 12 6 -0.000001664 0.000000517 0.000002661 13 6 0.000001231 -0.000000361 0.000001363 14 6 0.000000676 0.000000006 -0.000001358 15 6 -0.000000827 0.000001913 0.000000456 16 6 -0.000002609 -0.000000269 -0.000001345 17 6 -0.000001375 -0.000000178 -0.000001620 18 6 -0.000000170 -0.000002170 -0.000000503 19 6 0.000004341 -0.000000472 0.000002498 20 6 0.000002143 0.000001057 0.000000356 21 6 -0.000001960 0.000003275 0.000001548 22 6 -0.000000685 0.000001997 -0.000000630 23 6 -0.000006050 -0.000000365 -0.000002925 24 6 0.000000297 0.000000106 0.000000908 25 6 -0.000002580 -0.000001169 0.000001236 26 6 0.000000153 -0.000000866 0.000001287 27 6 0.000000800 0.000001638 -0.000003272 28 6 0.000001358 -0.000000298 0.000001652 29 6 -0.000002028 0.000000794 -0.000000699 30 6 0.000000867 0.000001173 -0.000000950 31 6 -0.000003117 -0.000000237 0.000001622 32 1 -0.000000232 0.000000503 -0.000001192 33 1 -0.000000148 -0.000001026 -0.000000223 34 1 0.000000928 -0.000000229 -0.000000109 35 1 0.000000373 0.000000719 -0.000000952 36 1 0.000000618 0.000000635 -0.000000449 37 1 0.000000014 0.000000684 -0.000001004 38 1 -0.000001558 -0.000000709 0.000000392 39 1 0.000000148 0.000001066 0.000000192 40 1 -0.000000852 -0.000000740 -0.000000722 41 1 -0.000000368 0.000000877 -0.000000402 42 1 0.000000988 -0.000001629 0.000000502 43 1 -0.000000030 -0.000000964 -0.000000293 44 1 0.000000118 -0.000000082 0.000001819 45 1 0.000000065 -0.000000217 -0.000001060 46 1 0.000000261 0.000000546 0.000000542 47 1 0.000000046 -0.000000056 -0.000000251 48 1 -0.000000042 0.000001265 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006050 RMS 0.000001558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003739 RMS 0.000000762 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= -8.30D-10 DEPred=-9.64D-10 R= 8.61D-01 Trust test= 8.61D-01 RLast= 5.79D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00095 0.00293 0.00363 0.00504 0.00611 Eigenvalues --- 0.00777 0.00952 0.01257 0.01331 0.01501 Eigenvalues --- 0.01800 0.01877 0.01983 0.02053 0.02074 Eigenvalues --- 0.02135 0.02143 0.02171 0.02179 0.02182 Eigenvalues --- 0.02184 0.02208 0.02211 0.02216 0.02238 Eigenvalues --- 0.02246 0.02270 0.02278 0.02287 0.02416 Eigenvalues --- 0.02433 0.02481 0.02520 0.02853 0.03617 Eigenvalues --- 0.03963 0.04886 0.04969 0.05498 0.05624 Eigenvalues --- 0.05660 0.05713 0.06017 0.06336 0.06540 Eigenvalues --- 0.06854 0.08197 0.08334 0.09397 0.12746 Eigenvalues --- 0.14983 0.15630 0.15958 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16010 Eigenvalues --- 0.16067 0.16107 0.16328 0.16910 0.17074 Eigenvalues --- 0.17894 0.19001 0.20770 0.22015 0.22317 Eigenvalues --- 0.22705 0.23123 0.23447 0.24061 0.24236 Eigenvalues --- 0.24528 0.24719 0.24823 0.24994 0.25012 Eigenvalues --- 0.25143 0.25475 0.25859 0.26228 0.27035 Eigenvalues --- 0.27842 0.28682 0.28972 0.29691 0.31417 Eigenvalues --- 0.32109 0.33345 0.33643 0.34449 0.34476 Eigenvalues --- 0.34511 0.34572 0.34768 0.35220 0.35330 Eigenvalues --- 0.35403 0.35409 0.35478 0.35485 0.35532 Eigenvalues --- 0.35591 0.35663 0.35852 0.35890 0.36046 Eigenvalues --- 0.36595 0.41404 0.41705 0.42415 0.42891 Eigenvalues --- 0.43516 0.44099 0.45344 0.45562 0.46427 Eigenvalues --- 0.46759 0.47385 0.47596 0.47631 0.48289 Eigenvalues --- 0.48389 0.48930 0.49076 0.50448 0.52380 Eigenvalues --- 0.53670 0.54217 0.56363 0.57981 0.61682 Eigenvalues --- 0.64117 0.67435 1.27078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.90392417D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.52062164D-04 Quartic linear search produced a step of -0.14676. Iteration 1 RMS(Cart)= 0.00006877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30525 0.00000 0.00000 -0.00001 -0.00000 3.30525 R2 3.23567 -0.00000 -0.00000 0.00000 0.00000 3.23568 R3 2.55527 0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52737 -0.00000 -0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 -0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 -0.00000 0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 -0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53644 0.00000 0.00000 0.00000 0.00000 2.53644 R10 2.45028 0.00000 -0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 -0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94860 0.00000 0.00000 0.00000 0.00000 2.94860 R17 2.92084 0.00000 -0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 -0.00000 0.00000 0.00000 2.89765 R19 2.89033 -0.00000 -0.00000 0.00000 0.00000 2.89033 R20 2.84221 -0.00000 -0.00000 0.00000 0.00000 2.84222 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06011 -0.00000 -0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 0.00000 -0.00000 0.00000 0.00000 2.63531 R25 2.63827 0.00000 0.00000 -0.00000 -0.00000 2.63827 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 -0.00000 -0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 -0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 -0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 -0.00000 0.00001 0.00000 2.62061 R35 2.04723 0.00000 -0.00000 0.00000 0.00000 2.04723 R36 2.61880 0.00000 0.00000 -0.00000 -0.00000 2.61880 R37 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 -0.00000 0.00000 0.00000 2.64931 R41 2.64885 0.00000 -0.00000 0.00000 0.00000 2.64885 R42 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05082 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64896 0.00000 -0.00000 0.00000 0.00000 2.64897 R48 2.04999 -0.00000 -0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 -0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 -0.00000 0.00000 0.00000 1.56185 A2 1.87242 -0.00000 0.00000 -0.00001 -0.00000 1.87241 A3 2.09651 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90991 A5 2.27580 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 -0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 -0.00000 -0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90502 -0.00000 0.00000 -0.00001 -0.00000 1.90502 A11 1.93266 -0.00000 -0.00000 0.00000 0.00000 1.93266 A12 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A13 1.90646 -0.00000 -0.00000 -0.00000 -0.00000 1.90646 A14 1.92593 0.00000 -0.00000 0.00001 0.00000 1.92594 A15 1.93885 0.00000 -0.00000 0.00000 0.00000 1.93886 A16 1.96730 0.00000 -0.00000 0.00000 0.00000 1.96731 A17 1.85597 -0.00000 -0.00000 -0.00000 -0.00000 1.85596 A18 1.91874 -0.00000 -0.00000 -0.00000 -0.00000 1.91874 A19 1.90524 0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87476 0.00000 0.00000 -0.00000 -0.00000 1.87476 A21 1.94476 -0.00000 -0.00000 -0.00000 -0.00000 1.94475 A22 1.89472 0.00000 -0.00000 0.00000 0.00000 1.89472 A23 1.87842 0.00000 0.00000 -0.00000 0.00000 1.87843 A24 1.89249 -0.00000 0.00000 -0.00001 -0.00001 1.89248 A25 1.94472 0.00000 -0.00000 0.00001 0.00001 1.94472 A26 1.90797 -0.00000 -0.00000 0.00000 0.00000 1.90798 A27 2.14907 0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 -0.00000 -0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 -0.00000 0.00000 0.00000 2.02960 A30 1.91982 0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 -0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 -0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 -0.00000 0.00000 0.00000 1.89267 A36 1.98248 0.00000 -0.00000 0.00000 0.00000 1.98248 A37 2.11081 0.00000 -0.00000 0.00001 0.00000 2.11082 A38 2.18968 -0.00000 0.00000 -0.00001 -0.00001 2.18967 A39 2.08238 0.00000 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-0.00000 -3.14094 D119 3.13648 0.00000 -0.00000 0.00001 0.00000 3.13648 D120 -0.00339 0.00000 -0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 -0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000397 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-4.724023D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726861 2.571894 2 9 0 -3.562948 -1.071748 1.753744 3 9 0 -7.004240 -1.083765 -1.411394 4 8 0 -0.860890 0.258361 -1.269462 5 7 0 -2.103400 2.031821 0.710516 6 7 0 1.541884 -1.033035 0.241344 7 7 0 -1.798910 2.729455 -0.403176 8 7 0 -3.482752 3.731178 0.711355 9 7 0 8.620874 0.986370 -1.665517 10 6 0 -1.547674 -0.221169 -0.144969 11 6 0 -0.889176 -1.576802 0.259117 12 6 0 -1.407259 0.798694 1.007927 13 6 0 -3.027278 -0.455981 -0.471875 14 6 0 -0.801504 -2.524524 -0.938173 15 6 0 0.471834 -1.400807 0.874583 16 6 0 -3.961817 -0.867189 0.478019 17 6 0 -3.506029 -0.269886 -1.770067 18 6 0 2.641002 -0.979614 1.066896 19 6 0 -5.299331 -1.084647 0.194766 20 6 0 -4.839820 -0.476087 -2.105787 21 6 0 -3.110312 2.639932 1.356970 22 6 0 2.392176 -1.322978 2.372467 23 6 0 -5.716792 -0.880263 -1.111787 24 6 0 3.933559 -0.568404 0.501231 25 6 0 -2.655754 3.736677 -0.358075 26 6 0 5.117438 -0.612724 1.250864 27 6 0 3.990404 -0.117177 -0.824651 28 6 0 6.322784 -0.213559 0.698941 29 6 0 5.191518 0.283604 -1.386871 30 6 0 6.367397 0.239019 -0.627012 31 6 0 7.609951 0.651139 -1.200449 32 1 0 -1.538715 -2.019675 1.021248 33 1 0 -0.345874 1.022429 1.144125 34 1 0 -1.815374 0.405580 1.939245 35 1 0 -0.137785 -2.107059 -1.696586 36 1 0 -1.789423 -2.680624 -1.379123 37 1 0 -0.406999 -3.493610 -0.621792 38 1 0 -1.036840 1.216742 -1.329862 39 1 0 -2.794897 0.038088 -2.528394 40 1 0 -5.988615 -1.401924 0.967986 41 1 0 -5.200597 -0.328828 -3.117401 42 1 0 -3.527579 2.261541 2.279940 43 1 0 3.074638 -1.355279 3.209602 44 1 0 -2.674706 4.499348 -1.124311 45 1 0 5.104015 -0.970017 2.275518 46 1 0 3.073643 -0.085879 -1.403010 47 1 0 7.234535 -0.252388 1.285470 48 1 0 5.226997 0.633337 -2.413251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428992 0.000000 3 F 8.732533 4.675546 0.000000 4 O 4.610937 4.267326 6.289849 0.000000 5 N 5.067416 3.584794 6.182848 2.934160 0.000000 6 N 2.560369 5.324299 8.704617 3.118263 4.785557 7 N 5.929340 4.713096 6.530897 2.781481 1.348969 8 N 7.147409 4.915395 6.331715 4.781030 2.188705 9 N 9.349955 12.820792 15.763699 9.517915 11.033972 10 C 3.857849 2.896536 5.667629 1.402179 2.473186 11 C 2.833100 3.104520 6.358278 2.388551 3.834091 12 C 3.665539 2.949880 6.381455 2.403535 1.446951 13 C 5.007381 2.370546 4.134372 2.416540 2.905298 14 C 3.915842 4.120988 6.385425 2.803164 5.017309 15 C 1.749062 4.142543 7.824186 3.020914 4.294377 16 C 5.218495 1.352188 3.587914 3.733136 3.451381 17 C 6.245495 3.614342 3.609505 2.743431 3.663129 18 C 2.536985 6.242535 9.959089 4.387983 5.630728 19 C 6.522239 2.333582 2.342320 4.862858 4.493589 20 C 7.387977 4.108672 2.352907 4.131674 4.659308 21 C 5.947408 3.760170 6.057428 4.198800 1.342227 22 C 1.712246 5.992448 10.132496 5.132906 5.850381 23 C 7.481945 3.589843 1.337423 4.990100 4.985741 24 C 3.978311 7.617070 11.115718 5.177416 6.576461 25 C 7.068786 5.329515 6.576889 4.018811 2.086508 26 C 4.705984 8.707048 12.419524 6.546085 7.708832 27 C 4.969021 8.038187 11.052636 4.886097 6.641489 28 C 6.079707 9.978817 13.521107 7.463410 8.720232 29 C 6.287104 9.398995 12.272197 6.053600 7.789167 30 C 6.764804 10.295526 13.459780 7.256807 8.761137 31 C 8.190140 11.684574 14.718321 8.480224 9.995362 32 H 2.771981 2.352155 6.055216 3.300946 4.102443 33 H 3.282797 3.886744 7.436435 2.583494 2.072628 34 H 3.388025 2.295849 6.353681 3.350897 2.058493 35 H 4.374403 4.970752 6.948142 2.510086 5.175723 36 H 4.787421 3.943187 5.453927 3.084126 5.164524 37 H 3.825858 4.633422 7.067844 3.834421 5.931543 38 H 5.200626 4.596415 6.396002 0.976268 2.442344 39 H 6.451758 4.489804 4.497201 2.318149 3.865705 40 H 6.924998 2.571049 2.606563 5.835776 5.191511 41 H 8.343627 5.192483 2.594903 4.753180 5.460608 42 H 5.848664 3.374752 6.074882 4.870545 2.131701 43 H 2.448297 6.801283 11.091037 6.176911 6.673077 44 H 8.005589 6.333189 7.070957 4.614863 3.127566 45 H 4.438827 8.683250 12.657650 7.046693 7.962857 46 H 4.892592 7.414942 10.127170 3.951820 5.979416 47 H 6.782685 10.838646 14.515749 8.504378 9.630431 48 H 7.110077 9.875945 12.391744 6.205742 8.090019 6 7 8 9 10 6 N 0.000000 7 N 5.072735 0.000000 8 N 6.940144 2.254097 0.000000 9 N 7.604355 10.639724 12.636505 0.000000 10 C 3.217722 2.972536 4.483176 10.352275 0.000000 11 C 2.491195 4.450853 5.925015 10.035692 1.560334 12 C 3.555324 2.423311 3.604870 10.380076 1.545642 13 C 4.660356 3.414763 4.374905 11.797652 1.533373 14 C 3.017825 5.374508 7.003131 10.081498 2.547820 15 C 1.296632 4.883442 6.480946 8.863271 2.551361 16 C 5.511284 4.288417 4.629140 12.897850 2.575566 17 C 5.487221 3.711966 4.708132 12.192247 2.545284 18 C 1.375663 5.969180 7.734231 6.862218 4.425931 19 C 6.841568 5.211320 5.172910 14.195840 3.864705 20 C 6.822415 4.735136 5.242042 13.547062 3.840314 21 C 6.031437 2.196794 1.321495 12.226627 3.589367 22 C 2.312736 6.456904 7.925817 7.774000 4.803529 23 C 7.385301 5.374196 5.438765 14.469263 4.330205 24 C 2.450211 6.674955 8.575094 5.392869 5.530106 25 C 6.381976 1.323146 1.351900 11.680579 4.115557 26 C 3.739034 7.857599 9.650068 4.830781 6.820952 27 C 2.823188 6.465068 8.545011 4.833852 5.580600 28 C 4.872160 8.708496 10.569278 3.508805 7.915577 29 C 4.207666 7.471005 9.567198 3.511695 6.871232 30 C 5.065347 8.540546 10.536215 2.591367 7.943078 31 C 6.460391 9.668594 11.670034 1.162167 9.259432 32 H 3.327431 4.964969 6.078456 10.930336 2.143540 33 H 2.933185 2.723856 4.167088 9.396699 2.156994 34 H 4.027861 3.299637 3.917584 11.056532 2.192812 35 H 2.780357 5.274856 7.146468 9.288938 2.819908 36 H 4.054389 5.497410 6.953321 11.040976 2.762335 37 H 3.255392 6.380575 7.964616 10.132229 3.498195 38 H 3.765634 1.930750 4.058502 9.666291 1.931971 39 H 5.256084 3.570994 4.960649 11.487542 2.702498 40 H 7.574464 6.041689 5.717862 15.035839 4.728087 41 H 7.565588 5.318984 5.839008 13.959611 4.710710 42 H 6.380404 3.225887 2.149953 12.836573 3.995504 43 H 3.356148 7.313595 8.666755 7.746667 5.822810 44 H 7.088858 2.102279 2.147718 11.841623 4.951020 45 H 4.102513 8.277189 9.913648 5.632717 7.117900 46 H 2.438707 5.715552 7.875708 5.656006 4.791403 47 H 5.840024 9.661575 11.448085 3.487805 8.897996 48 H 4.837741 7.602466 9.758049 3.493155 7.195239 11 12 13 14 15 11 C 0.000000 12 C 2.544034 0.000000 13 C 2.522314 2.527546 0.000000 14 C 1.529499 3.898465 3.074147 0.000000 15 C 1.504035 2.895959 3.866450 2.483992 0.000000 16 C 3.161106 3.095438 1.394545 3.839263 4.483221 17 C 3.559991 3.641971 1.396115 3.617996 4.908824 18 C 3.670327 4.422021 5.896729 4.272926 2.218034 19 C 4.437998 4.399594 2.449868 4.856670 5.819661 20 C 4.734123 4.806532 2.440364 4.676260 6.160469 21 C 4.890763 2.532267 3.596699 6.104906 5.421442 22 C 3.911260 4.560611 6.181622 4.754329 2.436684 23 C 5.066598 5.087647 2.796960 5.185922 6.520408 24 C 4.932977 5.536248 7.029426 5.321571 3.579920 25 C 5.633363 3.472239 4.210625 6.555715 6.139625 26 C 6.163799 6.680029 8.326392 6.593993 4.726975 27 C 5.207241 5.773381 7.034707 5.363822 4.112838 28 C 7.352840 7.802160 9.426200 7.666563 5.972773 29 C 6.568503 7.038767 8.302579 6.633493 5.497894 30 C 7.532615 7.964392 9.421625 7.689417 6.300911 31 C 8.906696 9.284869 10.719477 8.994788 7.711612 32 H 1.094934 2.821465 2.624953 2.153528 2.108747 33 H 2.799003 1.093227 3.462237 4.138169 2.571647 34 H 2.758716 1.090161 2.832755 4.230010 3.102879 35 H 2.161142 4.167656 3.546146 1.090866 2.735203 36 H 2.170875 4.236710 2.702669 1.093063 3.439536 37 H 2.163943 4.698977 4.014416 1.093096 2.718697 38 H 3.217226 2.403587 2.737880 3.769068 3.739951 39 H 3.742974 3.874226 2.127763 3.615162 4.931754 40 H 5.151442 5.082631 3.426007 5.639131 6.461124 41 H 5.616641 5.716559 3.426119 5.377930 7.018657 42 H 5.077182 2.872924 3.899706 6.379197 5.602064 43 H 4.946338 5.438232 7.182993 5.796176 3.496995 44 H 6.482406 4.455075 5.010515 7.271747 6.979120 45 H 6.352354 6.865261 8.598275 6.900686 4.858529 46 H 4.548566 5.164646 6.182655 4.602155 3.699443 47 H 8.294707 8.709903 10.413190 8.642055 6.871813 48 H 7.030921 7.466268 8.549188 6.963532 6.128554 16 17 18 19 20 16 C 0.000000 17 C 2.370318 0.000000 18 C 6.629980 6.807207 0.000000 19 C 1.384364 2.782146 7.988775 0.000000 20 C 2.756792 1.390764 8.141385 2.423641 0.000000 21 C 3.714501 4.289754 6.801681 4.473814 4.969050 22 C 6.646045 7.284121 1.372709 7.997404 8.548318 23 C 2.368035 2.386077 8.637664 1.386768 1.385811 24 C 7.901062 7.784304 1.469617 9.252389 9.152991 25 C 4.858029 4.332348 7.233918 5.526237 5.056879 26 C 9.115641 9.143727 2.510216 10.480798 10.508699 27 C 8.093040 7.557357 2.478434 9.395445 8.929892 28 C 10.307719 10.134335 3.778591 11.665614 11.512564 29 C 9.411997 8.723561 3.757902 10.697271 10.085718 30 C 10.446888 9.952392 4.270879 11.770300 11.326953 31 C 11.791031 11.168607 5.700059 13.099968 12.533438 32 H 2.737653 3.837125 4.307417 3.962270 4.801906 33 H 4.133933 4.488783 3.596605 5.466058 5.744826 34 H 2.891771 4.132017 4.747530 4.171563 5.127074 35 H 4.570493 3.837405 4.077943 5.591431 4.993661 36 H 3.384793 2.985169 5.339018 4.164580 3.833137 37 H 4.554603 4.616809 4.296760 5.514054 5.563954 38 H 4.020783 2.915602 4.908661 5.078357 4.234428 39 H 3.349590 1.084259 6.596273 3.866307 2.150508 40 H 2.152654 3.865447 8.640510 1.083350 3.409543 41 H 3.840762 2.165720 8.911932 3.398744 1.084071 42 H 3.636542 4.776101 7.073044 4.322502 5.333964 43 H 7.563827 8.323483 2.218187 8.904259 9.574183 44 H 5.746637 4.884024 7.942113 6.309486 5.514161 45 H 9.242883 9.538858 2.743591 10.610009 10.877483 46 H 7.324371 6.592471 2.662025 8.582372 7.954184 47 H 11.242253 11.166751 4.655875 12.608731 12.543552 48 H 9.749120 8.803139 4.626057 10.979837 10.132431 21 22 23 24 25 21 C 0.000000 22 C 6.856622 0.000000 23 C 5.027948 8.836933 0.000000 24 C 7.787286 2.539049 9.789196 0.000000 25 C 2.085869 7.650985 5.590542 7.917776 0.000000 26 C 8.847988 3.031420 11.092079 1.401956 9.051436 27 C 7.923464 3.772248 9.741375 1.401713 7.696838 28 C 9.877181 4.413749 12.193220 2.423510 9.865891 29 C 9.055458 4.954801 10.973672 2.423491 8.634919 30 C 9.976349 5.219108 12.145592 2.801505 9.681074 31 C 11.199095 6.624805 13.414736 4.230704 10.752435 32 H 4.928951 4.214627 4.827466 5.685278 6.023778 33 H 3.209943 3.808763 6.128306 4.610597 3.867725 34 H 2.647307 4.569363 5.116957 6.005561 4.132811 35 H 6.379188 4.855170 5.742154 4.875828 6.502387 36 H 6.126929 5.779568 4.328625 6.383552 6.555518 37 H 6.988829 4.638169 5.938315 5.353359 7.576510 38 H 3.680193 5.649387 5.132926 5.589680 3.148861 39 H 4.686697 7.264755 3.374554 7.403957 4.290595 40 H 4.977201 8.498027 2.161360 9.968057 6.266707 41 H 5.762189 9.422165 2.143134 9.827752 5.533393 42 H 1.081279 6.921044 5.115407 8.175634 3.145667 43 H 7.592599 1.080552 9.807613 2.948253 8.455396 44 H 3.131124 8.473501 6.180182 8.484908 1.081269 45 H 9.019458 2.736430 11.338948 2.163181 9.450016 46 H 7.299920 4.031010 8.831058 2.144394 6.966334 47 H 10.741810 5.077023 13.186278 3.407541 10.790352 48 H 9.367589 5.896311 11.124357 3.407546 8.717353 26 27 28 29 30 26 C 0.000000 27 C 2.413200 0.000000 28 C 1.384489 2.787583 0.000000 29 C 2.786851 1.385421 2.424365 0.000000 30 C 2.411282 2.411645 1.401774 1.400737 0.000000 31 C 3.717379 3.719228 2.451976 2.453295 1.429201 32 H 6.807099 6.131721 8.072738 7.510005 8.386004 33 H 5.703761 4.896743 6.796827 6.133067 6.987035 34 H 7.040930 6.451315 8.255381 7.757221 8.577364 35 H 6.207887 4.664959 7.145827 5.849159 6.997532 36 H 7.674488 6.347054 8.729986 7.584210 8.696189 37 H 6.505824 5.547846 7.602174 6.796770 7.734661 38 H 6.919698 5.225683 7.766973 6.298130 7.501511 39 H 8.792689 6.997654 9.675284 8.071318 9.359661 40 H 11.137651 10.219831 12.371546 11.549101 12.566135 41 H 11.208219 9.475019 12.139442 10.553002 11.846643 42 H 9.168245 8.474483 10.278878 9.663353 10.509592 43 H 2.925932 4.318185 4.261150 5.319276 5.301289 44 H 9.617288 8.113309 10.319426 8.928545 10.007863 45 H 1.085244 3.402722 2.131483 3.871992 3.388596 46 H 3.390828 1.084403 3.871876 2.149924 3.399493 47 H 2.147822 3.872374 1.084810 3.406261 2.156618 48 H 3.871745 2.148508 3.406424 1.084909 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786076 0.000000 33 H 8.302412 3.269918 0.000000 34 H 9.937542 2.607896 1.781053 0.000000 35 H 8.239007 3.058899 4.231623 4.727254 0.000000 36 H 9.974007 2.502297 4.707782 4.531765 1.776983 37 H 9.043521 2.480493 4.849413 4.872999 1.774875 38 H 8.666237 4.031624 2.576006 3.457045 3.462721 39 H 10.507147 4.290961 4.522614 4.588498 3.514798 40 H 13.922578 4.492890 6.144025 4.650414 6.467563 41 H 12.990196 5.778993 6.599609 6.129336 5.550935 42 H 11.779265 4.885560 3.598434 2.548001 6.810883 43 H 6.636515 5.149110 4.649687 5.350388 5.912319 44 H 10.981288 6.956404 4.760066 5.184859 7.099865 45 H 4.581508 6.841114 5.911952 7.062811 6.674349 46 H 4.600253 5.557917 4.405603 5.942617 3.805867 47 H 2.671534 8.953381 7.688155 9.097318 8.166000 48 H 2.673888 8.037980 6.622931 8.281974 6.066652 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969668 4.804735 0.000000 39 H 3.118204 4.670126 2.432379 0.000000 40 H 4.977671 6.169035 6.054551 4.949560 0.000000 41 H 4.493179 6.262786 4.787583 2.503787 4.296848 42 H 6.390221 7.160994 4.508442 5.347957 4.604226 43 H 6.817039 5.601235 6.642761 8.325714 9.336464 44 H 7.238829 8.323605 3.674283 4.678540 7.084117 45 H 7.987620 6.718199 7.449213 9.299820 11.177774 46 H 5.512049 4.933335 4.312568 5.976756 9.459287 47 H 9.717417 8.516819 8.798520 10.734032 13.276819 48 H 7.828276 7.209919 6.383554 8.044773 11.889702 41 42 43 44 45 41 H 0.000000 42 H 6.216131 0.000000 43 H 10.467286 7.585178 0.000000 44 H 5.802053 4.162222 9.279785 0.000000 45 H 11.648164 9.216692 2.267005 10.098578 0.000000 46 H 8.453472 7.915215 4.784096 7.358362 4.293680 47 H 13.191801 11.096482 4.714170 11.250737 2.456481 48 H 10.495537 10.065769 6.340641 8.890687 4.956856 46 47 48 46 H 0.000000 47 H 4.956680 0.000000 48 H 2.484913 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757714 0.0628121 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1732723185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= -0.000000 -0.000004 0.000004 Rot= 1.000000 -0.000002 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 557. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2841 2655. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 557. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3495 3070. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000818 -0.000000052 0.000001894 2 9 0.000000079 -0.000001223 0.000000438 3 9 0.000002326 0.000000457 0.000000223 4 8 -0.000000304 0.000000130 0.000001796 5 7 0.000004021 -0.000001329 -0.000000153 6 7 -0.000000568 0.000000883 -0.000001527 7 7 -0.000001592 -0.000001170 0.000001603 8 7 -0.000000852 -0.000000094 0.000002212 9 7 0.000000950 0.000001796 -0.000000318 10 6 -0.000000350 0.000002046 -0.000002400 11 6 0.000000215 -0.000002013 -0.000000844 12 6 -0.000000476 0.000000273 0.000002246 13 6 0.000001071 -0.000000514 0.000002180 14 6 0.000000175 0.000001015 -0.000000630 15 6 0.000000060 -0.000001433 -0.000002109 16 6 -0.000000840 -0.000000049 -0.000002486 17 6 -0.000001019 0.000000049 -0.000001109 18 6 0.000001028 -0.000000408 0.000000100 19 6 0.000001840 -0.000000446 0.000000684 20 6 0.000001963 0.000000977 -0.000000075 21 6 -0.000003104 0.000001181 0.000000346 22 6 -0.000000578 -0.000001203 -0.000001486 23 6 -0.000004080 -0.000000684 -0.000000588 24 6 -0.000000403 0.000000340 0.000000073 25 6 0.000000447 0.000000419 0.000001672 26 6 -0.000000772 -0.000000841 0.000000492 27 6 0.000000428 0.000000743 -0.000000551 28 6 0.000001691 0.000000489 -0.000000098 29 6 -0.000001148 0.000000909 -0.000000658 30 6 0.000000088 0.000000797 0.000000200 31 6 -0.000001321 -0.000000237 0.000001225 32 1 -0.000000420 0.000000164 -0.000001053 33 1 0.000000083 -0.000001002 0.000000064 34 1 0.000000792 -0.000000414 0.000000005 35 1 0.000000253 0.000000604 -0.000000913 36 1 0.000000240 0.000000495 -0.000000768 37 1 0.000000283 0.000000342 -0.000001125 38 1 -0.000000988 -0.000000542 0.000000766 39 1 0.000000055 0.000001013 0.000000032 40 1 -0.000000342 -0.000000638 -0.000000664 41 1 -0.000000221 0.000000870 -0.000000154 42 1 0.000000629 -0.000001979 0.000000737 43 1 -0.000000124 -0.000001251 -0.000000507 44 1 -0.000000129 0.000000144 0.000001899 45 1 0.000000096 -0.000000401 -0.000000943 46 1 -0.000000071 0.000000597 0.000000299 47 1 -0.000000051 -0.000000021 -0.000000420 48 1 0.000000122 0.000001210 0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004080 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002520 RMS 0.000000509 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -4.47D-10 DEPred=-4.72D-10 R= 9.45D-01 Trust test= 9.45D-01 RLast= 2.65D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00109 0.00285 0.00363 0.00493 0.00539 Eigenvalues --- 0.00773 0.00956 0.01236 0.01345 0.01502 Eigenvalues --- 0.01800 0.01877 0.01968 0.02053 0.02074 Eigenvalues --- 0.02135 0.02143 0.02170 0.02173 0.02181 Eigenvalues --- 0.02182 0.02202 0.02211 0.02216 0.02238 Eigenvalues --- 0.02246 0.02269 0.02277 0.02288 0.02413 Eigenvalues --- 0.02436 0.02490 0.02522 0.02859 0.03910 Eigenvalues --- 0.04870 0.04890 0.05071 0.05511 0.05633 Eigenvalues --- 0.05709 0.05772 0.05955 0.06315 0.06578 Eigenvalues --- 0.06911 0.08156 0.08411 0.09386 0.12683 Eigenvalues --- 0.14858 0.15713 0.15960 0.15974 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16007 Eigenvalues --- 0.16015 0.16097 0.16292 0.16850 0.17097 Eigenvalues --- 0.17818 0.18915 0.20292 0.22018 0.22345 Eigenvalues --- 0.22708 0.23303 0.23391 0.24070 0.24153 Eigenvalues --- 0.24461 0.24621 0.24803 0.25001 0.25019 Eigenvalues --- 0.25090 0.25421 0.25864 0.26139 0.26907 Eigenvalues --- 0.27871 0.28837 0.28994 0.29709 0.31498 Eigenvalues --- 0.32213 0.33416 0.33551 0.34447 0.34470 Eigenvalues --- 0.34505 0.34626 0.34769 0.35186 0.35287 Eigenvalues --- 0.35387 0.35406 0.35445 0.35486 0.35527 Eigenvalues --- 0.35550 0.35621 0.35867 0.35896 0.36226 Eigenvalues --- 0.36281 0.41272 0.41702 0.42416 0.42934 Eigenvalues --- 0.43308 0.44484 0.45263 0.45587 0.46607 Eigenvalues --- 0.46742 0.47380 0.47552 0.47637 0.47846 Eigenvalues --- 0.48473 0.48914 0.49335 0.50703 0.52410 Eigenvalues --- 0.53584 0.54639 0.56269 0.57162 0.61161 Eigenvalues --- 0.63725 0.65403 1.26710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.15335790D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09188798D-03 Quartic linear search produced a step of -0.07366. Iteration 1 RMS(Cart)= 0.00005123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30525 0.00000 0.00000 0.00000 0.00000 3.30525 R2 3.23568 -0.00000 -0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00001 -0.00000 2.52736 R5 2.64973 -0.00000 -0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 -0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53644 0.00000 -0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 -0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 -0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 -0.00000 0.00000 0.00000 2.19618 R16 2.94860 0.00000 -0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 -0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 -0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 -0.00000 -0.00000 -0.00000 2.89033 R20 2.84222 -0.00000 -0.00000 -0.00000 -0.00000 2.84222 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 -0.00000 0.00000 0.00000 2.63531 R25 2.63827 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 -0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 -0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 -0.00000 0.00000 -0.00000 2.77717 R34 2.62061 0.00000 -0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 -0.00000 0.00000 0.00000 2.04723 R36 2.61880 0.00000 0.00000 0.00000 0.00000 2.61880 R37 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 -0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 -0.00000 0.00000 0.00000 2.64931 R41 2.64885 0.00000 -0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04922 R47 2.64897 -0.00000 -0.00000 0.00000 0.00000 2.64897 R48 2.04999 -0.00000 -0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 0.00000 -0.00000 0.00000 0.00000 2.64701 R50 2.05018 -0.00000 -0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 -0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00001 -0.00001 1.87241 A3 2.09652 0.00000 -0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 -0.00000 -0.00000 -0.00000 1.87350 A10 1.90502 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 -0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90646 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92594 0.00000 -0.00000 0.00001 0.00001 1.92595 A15 1.93886 0.00000 -0.00000 0.00000 0.00000 1.93886 A16 1.96731 -0.00000 -0.00000 -0.00000 -0.00000 1.96730 A17 1.85596 -0.00000 0.00000 -0.00001 -0.00001 1.85596 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 -0.00000 0.00001 0.00000 1.90525 A20 1.87476 0.00000 0.00000 0.00001 0.00001 1.87477 A21 1.94475 -0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89472 0.00000 -0.00000 0.00000 0.00000 1.89472 A23 1.87843 0.00000 -0.00000 0.00000 0.00000 1.87843 A24 1.89248 -0.00000 0.00000 -0.00001 -0.00001 1.89247 A25 1.94472 0.00000 -0.00000 0.00001 0.00001 1.94473 A26 1.90798 -0.00000 -0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 -0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 -0.00000 -0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 -0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 -0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 -0.00000 0.00000 0.00000 1.89267 A36 1.98248 0.00000 -0.00000 0.00000 0.00000 1.98248 A37 2.11082 0.00000 -0.00000 0.00001 0.00001 2.11082 A38 2.18967 -0.00000 0.00000 -0.00001 -0.00001 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 -0.00000 -0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 0.00000 -0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05250 A44 2.09704 -0.00000 -0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 -0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 -0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 -0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 -0.00000 0.00000 0.00000 2.11144 A50 2.12243 -0.00000 0.00000 -0.00001 -0.00000 2.12242 A51 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 0.00000 -0.00000 0.00000 0.00000 2.12267 A53 2.09248 -0.00000 -0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 0.00000 -0.00000 0.00000 0.00000 1.92864 A55 2.14368 -0.00000 0.00000 -0.00001 -0.00001 2.14368 A56 2.21085 0.00000 0.00000 0.00000 0.00001 2.21085 A57 1.92267 0.00000 0.00000 0.00000 0.00000 1.92267 A58 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A59 2.25213 -0.00000 -0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 A61 2.08618 0.00000 -0.00000 0.00000 0.00000 2.08619 A62 2.12735 -0.00000 0.00000 -0.00000 -0.00000 2.12735 A63 2.12710 0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 -0.00000 -0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 -0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 -0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 -0.00000 -0.00000 0.00000 0.00000 2.15643 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 0.00000 -0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 A74 2.10383 0.00000 -0.00000 0.00000 0.00000 2.10384 A75 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 -0.00000 0.00000 0.00000 2.10118 A77 2.09006 0.00000 -0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 -0.00000 -0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 0.00000 -0.00000 0.00000 0.00000 2.09058 A82 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 A85 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D1 0.00641 -0.00000 -0.00000 -0.00001 -0.00001 0.00640 D2 3.12694 -0.00000 -0.00000 0.00000 0.00000 3.12694 D3 -0.00467 0.00000 0.00000 0.00000 0.00001 -0.00466 D4 3.13228 0.00000 0.00000 -0.00001 -0.00001 3.13227 D5 -2.79233 -0.00000 0.00000 -0.00003 -0.00003 -2.79236 D6 -0.71236 -0.00000 0.00000 -0.00004 -0.00003 -0.71239 D7 1.41118 0.00000 0.00000 -0.00003 -0.00003 1.41116 D8 3.10120 0.00000 0.00000 -0.00002 -0.00001 3.10119 D9 0.00206 0.00000 0.00000 0.00001 0.00001 0.00207 D10 -0.99654 0.00000 -0.00000 -0.00001 -0.00001 -0.99655 D11 1.08638 -0.00000 0.00000 -0.00002 -0.00002 1.08636 D12 -3.13350 -0.00000 0.00000 -0.00002 -0.00002 -3.13352 D13 2.09248 -0.00000 0.00000 -0.00004 -0.00004 2.09244 D14 -2.10779 -0.00000 0.00000 -0.00005 -0.00005 -2.10784 D15 -0.04448 -0.00000 0.00000 -0.00005 -0.00005 -0.04453 D16 -0.00741 -0.00000 -0.00000 -0.00001 -0.00001 -0.00742 D17 3.14071 -0.00000 -0.00000 -0.00000 -0.00001 3.14070 D18 -3.10078 -0.00000 -0.00000 0.00002 0.00002 -3.10077 D19 0.04733 0.00000 -0.00000 0.00003 0.00002 0.04735 D20 -0.00622 0.00000 0.00000 0.00001 0.00001 -0.00621 D21 -3.12563 0.00000 0.00000 -0.00000 -0.00000 -3.12563 D22 0.00254 -0.00000 -0.00000 -0.00001 -0.00001 0.00253 D23 -3.13361 -0.00000 -0.00000 0.00000 0.00000 -3.13361 D24 0.00392 -0.00000 -0.00000 -0.00001 -0.00001 0.00392 D25 3.14008 -0.00000 -0.00000 -0.00001 -0.00001 3.14007 D26 0.00907 0.00000 0.00000 0.00001 0.00001 0.00908 D27 -3.13935 -0.00000 -0.00000 -0.00000 -0.00000 -3.13935 D28 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D29 3.13896 -0.00000 -0.00000 -0.00000 -0.00000 3.13896 D30 -0.90345 0.00000 -0.00000 -0.00000 -0.00000 -0.90345 D31 1.25889 -0.00000 -0.00000 -0.00001 -0.00001 1.25888 D32 -2.97452 0.00000 -0.00000 -0.00001 -0.00001 -2.97452 D33 -2.97404 0.00000 -0.00000 0.00000 -0.00000 -2.97404 D34 -0.81170 0.00000 -0.00000 -0.00000 -0.00001 -0.81171 D35 1.23808 0.00000 -0.00000 -0.00000 -0.00000 1.23807 D36 1.19298 -0.00000 -0.00000 -0.00001 -0.00001 1.19297 D37 -2.92788 -0.00000 -0.00000 -0.00001 -0.00002 -2.92789 D38 -0.87809 -0.00000 -0.00000 -0.00001 -0.00001 -0.87811 D39 1.17323 -0.00000 -0.00000 0.00001 0.00001 1.17324 D40 -0.91102 -0.00000 -0.00000 0.00002 0.00001 -0.91101 D41 -3.01162 0.00000 -0.00000 0.00002 0.00002 -3.01161 D42 -3.05884 -0.00000 -0.00000 0.00001 0.00001 -3.05883 D43 1.14010 -0.00000 -0.00000 0.00001 0.00001 1.14011 D44 -0.96051 0.00000 -0.00000 0.00001 0.00001 -0.96049 D45 -0.95438 -0.00000 -0.00000 0.00001 0.00001 -0.95437 D46 -3.03863 -0.00000 -0.00000 0.00001 0.00001 -3.03861 D47 1.14396 0.00000 -0.00000 0.00002 0.00002 1.14397 D48 -3.08298 -0.00000 -0.00000 0.00001 0.00001 -3.08297 D49 0.06578 -0.00000 -0.00000 0.00002 0.00002 0.06580 D50 1.14052 -0.00000 -0.00000 0.00002 0.00002 1.14053 D51 -1.99390 0.00000 -0.00000 0.00002 0.00002 -1.99388 D52 -0.97179 -0.00000 -0.00000 0.00001 0.00001 -0.97178 D53 2.17697 0.00000 -0.00000 0.00002 0.00002 2.17699 D54 1.12403 0.00000 -0.00000 0.00000 0.00000 1.12404 D55 -0.97685 -0.00000 -0.00000 0.00000 -0.00000 -0.97685 D56 -3.06855 -0.00000 -0.00000 0.00000 0.00000 -3.06855 D57 -1.06571 0.00000 -0.00000 0.00001 0.00001 -1.06570 D58 3.11659 0.00000 -0.00000 0.00001 0.00000 3.11660 D59 1.02489 0.00000 -0.00000 0.00001 0.00001 1.02490 D60 -3.11800 -0.00000 -0.00000 0.00000 -0.00000 -3.11800 D61 1.06430 -0.00000 -0.00000 -0.00000 -0.00000 1.06430 D62 -1.02740 -0.00000 -0.00000 -0.00000 -0.00000 -1.02740 D63 1.93183 -0.00000 -0.00000 -0.00003 -0.00003 1.93180 D64 -1.23347 -0.00000 0.00000 -0.00002 -0.00001 -1.23348 D65 -2.17795 -0.00000 -0.00000 -0.00003 -0.00003 -2.17798 D66 0.93994 0.00000 0.00000 -0.00002 -0.00002 0.93992 D67 -0.10682 -0.00000 -0.00000 -0.00002 -0.00002 -0.10684 D68 3.01107 0.00000 0.00000 -0.00001 -0.00001 3.01106 D69 0.00173 0.00000 -0.00000 0.00001 0.00001 0.00174 D70 -3.13960 0.00000 -0.00000 0.00001 0.00001 -3.13959 D71 3.13644 -0.00000 0.00000 -0.00000 -0.00000 3.13644 D72 -0.00489 -0.00000 -0.00000 0.00000 0.00000 -0.00489 D73 3.13871 -0.00000 0.00000 -0.00001 -0.00001 3.13870 D74 0.00606 -0.00000 0.00000 -0.00001 -0.00001 0.00605 D75 0.00381 0.00000 -0.00000 0.00000 0.00000 0.00381 D76 -3.12884 -0.00000 0.00000 -0.00000 -0.00000 -3.12884 D77 -3.13908 0.00000 -0.00000 0.00000 0.00000 -3.13908 D78 0.00275 0.00000 -0.00000 0.00000 0.00000 0.00275 D79 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D80 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13910 D81 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D82 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D83 3.13218 0.00000 0.00000 0.00000 0.00000 3.13218 D84 -0.00882 0.00000 -0.00000 0.00000 0.00000 -0.00882 D85 0.00233 -0.00000 -0.00000 0.00000 -0.00000 0.00233 D86 -3.13412 0.00000 0.00000 0.00001 0.00001 -3.13411 D87 3.13798 -0.00000 -0.00000 -0.00001 -0.00001 3.13797 D88 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D89 -3.03443 0.00000 0.00001 0.00008 0.00008 -3.03435 D90 0.10803 0.00000 0.00001 0.00007 0.00008 0.10811 D91 0.11333 0.00000 0.00001 0.00009 0.00009 0.11342 D92 -3.02739 0.00000 0.00001 0.00009 0.00009 -3.02730 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 0.00168 0.00000 -0.00000 -0.00000 -0.00000 0.00168 D95 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D96 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D97 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D98 -0.00265 0.00000 -0.00000 0.00000 0.00000 -0.00264 D99 -0.00135 0.00000 -0.00000 0.00000 0.00000 -0.00135 D100 3.13837 -0.00000 0.00000 0.00000 0.00000 3.13837 D101 -3.13561 -0.00000 0.00000 0.00000 0.00000 -3.13561 D102 0.01473 -0.00000 0.00000 0.00001 0.00001 0.01474 D103 0.00511 0.00000 0.00000 0.00001 0.00001 0.00512 D104 -3.12773 0.00000 0.00000 0.00001 0.00001 -3.12772 D105 3.13649 0.00000 -0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 0.00000 -0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 -0.00000 -0.00000 -0.00001 -0.00426 D108 3.13932 -0.00000 -0.00000 -0.00001 -0.00001 3.13931 D109 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 -0.00000 -0.00000 -0.00001 -0.00001 3.13048 D112 -0.00704 0.00000 -0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14036 0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13648 -0.00000 -0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 0.00000 -0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.960406D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740245 -1.726794 2.571930 2 9 0 -3.562983 -1.071706 1.753749 3 9 0 -7.004211 -1.083799 -1.411455 4 8 0 -0.860881 0.258371 -1.269434 5 7 0 -2.103407 2.031830 0.710532 6 7 0 1.541883 -1.033036 0.241355 7 7 0 -1.798919 2.729471 -0.403155 8 7 0 -3.482802 3.731157 0.711348 9 7 0 8.620870 0.986339 -1.665549 10 6 0 -1.547673 -0.221158 -0.144947 11 6 0 -0.889176 -1.576791 0.259145 12 6 0 -1.407260 0.798710 1.007948 13 6 0 -3.027271 -0.455975 -0.471870 14 6 0 -0.801500 -2.524518 -0.938140 15 6 0 0.471835 -1.400791 0.874607 16 6 0 -3.961828 -0.867171 0.478013 17 6 0 -3.505999 -0.269907 -1.770076 18 6 0 2.641005 -0.979603 1.066901 19 6 0 -5.299334 -1.084641 0.194737 20 6 0 -4.839781 -0.476121 -2.105817 21 6 0 -3.110351 2.639916 1.356966 22 6 0 2.392183 -1.322932 2.372482 23 6 0 -5.716771 -0.880284 -1.111828 24 6 0 3.933562 -0.568406 0.501225 25 6 0 -2.655784 3.736677 -0.358066 26 6 0 5.117457 -0.612808 1.250827 27 6 0 3.990387 -0.117110 -0.824636 28 6 0 6.322803 -0.213650 0.698897 29 6 0 5.191499 0.283664 -1.386863 30 6 0 6.367395 0.239001 -0.627033 31 6 0 7.609948 0.651113 -1.200476 32 1 0 -1.538718 -2.019655 1.021277 33 1 0 -0.345874 1.022448 1.144136 34 1 0 -1.815365 0.405599 1.939270 35 1 0 -0.137776 -2.107057 -1.696551 36 1 0 -1.789417 -2.680619 -1.379093 37 1 0 -0.406996 -3.493601 -0.621751 38 1 0 -1.036857 1.216745 -1.329847 39 1 0 -2.794853 0.038058 -2.528394 40 1 0 -5.988634 -1.401907 0.967948 41 1 0 -5.200539 -0.328883 -3.117442 42 1 0 -3.527623 2.261509 2.279926 43 1 0 3.074647 -1.355207 3.209616 44 1 0 -2.674735 4.499349 -1.124300 45 1 0 5.104047 -0.970166 2.275458 46 1 0 3.073611 -0.085755 -1.402969 47 1 0 7.234568 -0.252543 1.285399 48 1 0 5.226966 0.633452 -2.413224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429033 0.000000 3 F 8.732548 4.675544 0.000000 4 O 4.610918 4.267329 6.289840 0.000000 5 N 5.067388 3.584773 6.182868 2.934160 0.000000 6 N 2.560372 5.324330 8.704601 3.118251 4.785570 7 N 5.929315 4.713078 6.530908 2.781490 1.348968 8 N 7.147386 4.915336 6.331700 4.781026 2.188708 9 N 9.349951 12.820820 15.763667 9.517902 11.033991 10 C 3.857840 2.896542 5.667627 1.402177 2.473185 11 C 2.833106 3.104545 6.358270 2.388550 3.834091 12 C 3.665514 2.949884 6.381474 2.403532 1.446949 13 C 5.007382 2.370547 4.134372 2.416536 2.905302 14 C 3.915857 4.121010 6.385399 2.803168 5.017309 15 C 1.749064 4.142577 7.824182 3.020904 4.294378 16 C 5.218518 1.352189 3.587912 3.733134 3.451377 17 C 6.245488 3.614343 3.609503 2.743423 3.663151 18 C 2.536986 6.242573 9.959081 4.387966 5.630735 19 C 6.522263 2.333581 2.342320 4.862853 4.493594 20 C 7.387976 4.108673 2.352906 4.131666 4.659333 21 C 5.947385 3.760113 6.057421 4.198791 1.342229 22 C 1.712245 5.992491 10.132501 5.132883 5.850371 23 C 7.481959 3.589844 1.337421 4.990095 4.985760 24 C 3.978311 7.617107 11.115703 5.177400 6.576476 25 C 7.068763 5.329477 6.576887 4.018816 2.086510 26 C 4.705982 8.707098 12.419517 6.546082 7.708885 27 C 4.969020 8.038204 11.052603 4.886065 6.641462 28 C 6.079705 9.978864 13.521096 7.463407 8.720283 29 C 6.287102 9.399012 12.272160 6.053572 7.789147 30 C 6.764801 10.295557 13.459753 7.256792 8.761154 31 C 8.190135 11.684603 14.718291 8.480209 9.995380 32 H 2.771996 2.352184 6.055214 3.300943 4.102434 33 H 3.282771 3.886759 7.436448 2.583479 2.072628 34 H 3.387994 2.295869 6.353722 3.350895 2.058493 35 H 4.374409 4.970772 6.948112 2.510091 5.175727 36 H 4.787436 3.943202 5.453894 3.084131 5.164523 37 H 3.825881 4.633447 7.067816 3.834423 5.931542 38 H 5.200613 4.596400 6.395974 0.976268 2.442344 39 H 6.451738 4.489805 4.497200 2.318138 3.865730 40 H 6.925036 2.571050 2.606559 5.835774 5.191512 41 H 8.343622 5.192484 2.594903 4.753171 5.460639 42 H 5.848635 3.374676 6.074870 4.870527 2.131699 43 H 2.448296 6.801327 11.091048 6.176884 6.673057 44 H 8.005565 6.333152 7.070952 4.614870 3.127567 45 H 4.438823 8.683311 12.657652 7.046696 7.962937 46 H 4.892589 7.414941 10.127125 3.951770 5.979346 47 H 6.782685 10.838703 14.515744 8.504381 9.630505 48 H 7.110077 9.875953 12.391698 6.205709 8.089975 6 7 8 9 10 6 N 0.000000 7 N 5.072752 0.000000 8 N 6.940166 2.254097 0.000000 9 N 7.604355 10.639744 12.636556 0.000000 10 C 3.217722 2.972542 4.483164 10.352273 0.000000 11 C 2.491192 4.450861 5.925006 10.035689 1.560336 12 C 3.555335 2.423313 3.604870 10.380086 1.545643 13 C 4.660350 3.414768 4.374882 11.797642 1.533372 14 C 3.017809 5.374518 7.003118 10.081483 2.547822 15 C 1.296632 4.883448 6.480949 8.863270 2.551360 16 C 5.511293 4.288411 4.629097 12.897855 2.575569 17 C 5.487197 3.711989 4.708133 12.192212 2.545282 18 C 1.375664 5.969189 7.734254 6.862215 4.425928 19 C 6.841570 5.211317 5.172871 14.195834 3.864706 20 C 6.822391 4.735158 5.242042 13.547020 3.840312 21 C 6.031455 2.196793 1.321495 12.226670 3.589352 22 C 2.312737 6.456893 7.925820 7.773993 4.803521 23 C 7.385290 5.374208 5.438748 14.469238 4.330207 24 C 2.450212 6.674970 8.575129 5.392866 5.530104 25 C 6.381997 1.323146 1.351901 11.680617 4.115554 26 C 3.739031 7.857655 9.650157 4.830779 6.820962 27 C 2.823194 6.465039 8.544996 4.833851 5.580583 28 C 4.872159 8.708550 10.569368 3.508802 7.915587 29 C 4.207670 7.470984 9.567194 3.511695 6.871218 30 C 5.065347 8.540565 10.536261 2.591367 7.943076 31 C 6.460391 9.668613 11.670084 1.162167 9.259429 32 H 3.327432 4.964968 6.078434 10.930338 2.143537 33 H 2.933199 2.723853 4.167100 9.396709 2.156991 34 H 4.027867 3.299638 3.917585 11.056537 2.192817 35 H 2.780334 5.274871 7.146462 9.288915 2.819911 36 H 4.054373 5.497419 6.953299 11.040956 2.762337 37 H 3.255374 6.380584 7.964601 10.132213 3.498195 38 H 3.765647 1.930760 4.058497 9.666306 1.931964 39 H 5.256047 3.571026 4.960664 11.487492 2.702493 40 H 7.574477 6.041682 5.717813 15.035845 4.728091 41 H 7.565554 5.319013 5.839023 13.959555 4.710708 42 H 6.380416 3.225884 2.149956 12.836617 3.995479 43 H 3.356149 7.313573 8.666751 7.746655 5.822800 44 H 7.088877 2.102279 2.147719 11.841659 4.951019 45 H 4.102504 8.277271 9.913771 5.632717 7.117917 46 H 2.438715 5.715477 7.875640 5.656007 4.791369 47 H 5.840022 9.661652 11.448206 3.487801 8.898013 48 H 4.837748 7.602417 9.758012 3.493155 7.195219 11 12 13 14 15 11 C 0.000000 12 C 2.544036 0.000000 13 C 2.522313 2.527555 0.000000 14 C 1.529498 3.898467 3.074140 0.000000 15 C 1.504035 2.895960 3.866449 2.483988 0.000000 16 C 3.161116 3.095449 1.394545 3.839266 4.483236 17 C 3.559978 3.641986 1.396116 3.617969 4.908810 18 C 3.670325 4.422027 5.896725 4.272914 2.218034 19 C 4.438001 4.399609 2.449868 4.856662 5.819671 20 C 4.734110 4.806550 2.440365 4.676229 6.160456 21 C 4.890751 2.532266 3.596677 6.104890 5.421443 22 C 3.911260 4.560602 6.181621 4.754328 2.436683 23 C 5.066593 5.087667 2.796962 5.185901 6.520407 24 C 4.932975 5.536258 7.029421 5.321556 3.579920 25 C 5.633364 3.472241 4.210617 6.555716 6.139631 26 C 6.163792 6.680068 8.326397 6.593956 4.726971 27 C 5.207243 5.773360 7.034686 5.363830 4.112842 28 C 7.352834 7.802196 9.426203 7.666530 5.972771 29 C 6.568504 7.038751 8.302558 6.633496 5.497896 30 C 7.532611 7.964402 9.421615 7.689400 6.300910 31 C 8.906692 9.284879 10.719466 8.994771 7.711610 32 H 1.094934 2.821461 2.624952 2.153531 2.108751 33 H 2.799005 1.093227 3.462239 4.138168 2.571649 34 H 2.758717 1.090160 2.832777 4.230012 3.102876 35 H 2.161141 4.167660 3.546138 1.090867 2.735196 36 H 2.170873 4.236713 2.702661 1.093063 3.439533 37 H 2.163940 4.698977 4.014409 1.093096 2.718692 38 H 3.217227 2.403589 2.737859 3.769068 3.739956 39 H 3.742955 3.874238 2.127764 3.615129 4.931729 40 H 5.151452 5.082647 3.426008 5.639130 6.461144 41 H 5.616624 5.716579 3.426120 5.377892 7.018638 42 H 5.077156 2.872917 3.899674 6.379166 5.602056 43 H 4.946340 5.438216 7.182991 5.796178 3.496995 44 H 6.482408 4.455076 5.010508 7.271752 6.979126 45 H 6.352341 6.865320 8.598287 6.900631 4.858519 46 H 4.548570 5.164592 6.182619 4.602186 3.699447 47 H 8.294700 8.709955 10.413200 8.642013 6.871810 48 H 7.030926 7.466237 8.549161 6.963551 6.128560 16 17 18 19 20 16 C 0.000000 17 C 2.370318 0.000000 18 C 6.629995 6.807185 0.000000 19 C 1.384363 2.782145 7.988785 0.000000 20 C 2.756792 1.390763 8.141363 2.423641 0.000000 21 C 3.714463 4.289755 6.801702 4.473784 4.969052 22 C 6.646065 7.284106 1.372709 7.997423 8.548307 23 C 2.368036 2.386077 8.637659 1.386770 1.385812 24 C 7.901074 7.784277 1.469617 9.252394 9.152963 25 C 4.858004 4.332362 7.233934 5.526216 5.056891 26 C 9.115665 9.143709 2.510215 10.480815 10.508679 27 C 8.093034 7.557315 2.478434 9.395432 8.929848 28 C 10.307740 10.134315 3.778590 11.665627 11.512541 29 C 9.411991 8.723518 3.757901 10.697256 10.085671 30 C 10.446894 9.952359 4.270877 11.770297 11.326915 31 C 11.791035 11.168572 5.700055 13.099963 12.533398 32 H 2.737666 3.837116 4.307421 3.962278 4.801899 33 H 4.133945 4.488786 3.596612 5.466072 5.744833 34 H 2.891802 4.132045 4.747531 4.171600 5.127110 35 H 4.570494 3.837375 4.077922 5.591421 4.993626 36 H 3.384790 2.985139 5.339005 4.164565 3.833101 37 H 4.554607 4.616782 4.296748 5.514047 5.563922 38 H 4.020762 2.915579 4.908667 5.078331 4.234402 39 H 3.349590 1.084259 6.596236 3.866306 2.150507 40 H 2.152655 3.865446 8.640533 1.083350 3.409542 41 H 3.840763 2.165720 8.911901 3.398745 1.084071 42 H 3.636491 4.776091 7.073063 4.322464 5.333959 43 H 7.563849 8.323467 2.218187 8.904283 9.574173 44 H 5.746613 4.884039 7.942127 6.309463 5.514173 45 H 9.242916 9.538847 2.743588 10.610034 10.877471 46 H 7.324350 6.592416 2.662023 8.582345 7.954129 47 H 11.242283 11.166737 4.655876 12.608752 12.543534 48 H 9.749106 8.803089 4.626058 10.979813 10.132376 21 22 23 24 25 21 C 0.000000 22 C 6.856626 0.000000 23 C 5.027940 8.836939 0.000000 24 C 7.787318 2.539047 9.789185 0.000000 25 C 2.085869 7.650980 5.590540 7.917803 0.000000 26 C 8.848068 3.031419 11.092078 1.401956 9.051510 27 C 7.923450 3.772243 9.741347 1.401714 7.696815 28 C 9.877261 4.413747 12.193214 2.423510 9.865965 29 C 9.055453 4.954795 10.973641 2.423491 8.634905 30 C 9.976388 5.219103 12.145571 2.801502 9.681107 31 C 11.199137 6.624798 13.414712 4.230701 10.752470 32 H 4.928926 4.214637 4.827466 5.685282 6.023768 33 H 3.209958 3.808753 6.128319 4.610610 3.867730 34 H 2.647308 4.569349 5.116998 6.005566 4.132813 35 H 6.379178 4.855160 5.742131 4.875804 6.502395 36 H 6.126906 5.779568 4.328597 6.383535 6.555515 37 H 6.988811 4.638172 5.938293 5.353343 7.576510 38 H 3.680184 5.649382 5.132900 5.589691 3.148864 39 H 4.686707 7.264724 3.374555 7.403915 4.290624 40 H 4.977166 8.498061 2.161358 9.968075 6.266678 41 H 5.762203 9.422146 2.143135 9.827712 5.533419 42 H 1.081279 6.921047 5.115392 8.175664 3.145667 43 H 7.592596 1.080552 9.807623 2.948249 8.455381 44 H 3.131123 8.473494 6.180178 8.484932 1.081269 45 H 9.019570 2.736432 11.338955 2.163180 9.450121 46 H 7.299857 4.031002 8.831018 2.144393 6.966260 47 H 10.741917 5.077024 13.186279 3.407542 10.790455 48 H 9.367555 5.896305 11.124317 3.407546 8.717307 26 27 28 29 30 26 C 0.000000 27 C 2.413202 0.000000 28 C 1.384490 2.787586 0.000000 29 C 2.786853 1.385421 2.424369 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719227 2.451974 2.453295 1.429200 32 H 6.807098 6.131727 8.072738 7.510010 8.386005 33 H 5.703809 4.896715 6.796869 6.133047 6.987046 34 H 7.040961 6.451292 8.255409 7.757202 8.577368 35 H 6.207841 4.664960 7.145785 5.849156 6.997507 36 H 7.674452 6.347057 8.729953 7.584209 8.696169 37 H 6.505774 5.547867 7.602130 6.796784 7.734644 38 H 6.919734 5.225666 7.767009 6.298119 7.501525 39 H 8.792655 6.997596 9.675247 8.071260 9.359612 40 H 11.137682 10.219830 12.371573 11.549098 12.566145 41 H 11.208186 9.474964 12.139404 10.552942 11.846592 42 H 9.168324 8.474468 10.278957 9.663349 10.509631 43 H 2.925933 4.318177 4.261148 5.319265 5.301279 44 H 9.617362 8.113283 10.319501 8.928527 10.007895 45 H 1.085244 3.402723 2.131485 3.871993 3.388597 46 H 3.390829 1.084403 3.871878 2.149925 3.399493 47 H 2.147824 3.872376 1.084810 3.406264 2.156618 48 H 3.871747 2.148508 3.406426 1.084909 2.155609 31 32 33 34 35 31 C 0.000000 32 H 9.786076 0.000000 33 H 8.302422 3.269917 0.000000 34 H 9.937546 2.607892 1.781052 0.000000 35 H 8.238982 3.058900 4.231620 4.727256 0.000000 36 H 9.973986 2.502299 4.707781 4.531771 1.776983 37 H 9.043504 2.480495 4.849411 4.872997 1.774875 38 H 8.666251 4.031617 2.576005 3.457046 3.462727 39 H 10.507097 4.290946 4.522609 4.588519 3.514759 40 H 13.922586 4.492906 6.144044 4.650453 6.467560 41 H 12.990140 5.778983 6.599615 6.129373 5.550892 42 H 11.779307 4.885520 3.598447 2.547995 6.810859 43 H 6.636504 5.149122 4.649669 5.350368 5.912311 44 H 10.981323 6.956396 4.760067 5.184860 7.099876 45 H 4.581507 6.841106 5.912025 7.062862 6.674286 46 H 4.600253 5.557925 4.405535 5.942566 3.805898 47 H 2.671531 8.953380 7.688216 9.097362 8.165948 48 H 2.673888 8.037989 6.622891 8.281942 6.066668 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969662 4.804736 0.000000 39 H 3.118172 4.670092 2.432359 0.000000 40 H 4.977663 6.169037 6.054527 4.949560 0.000000 41 H 4.493137 6.262745 4.787558 2.503787 4.296846 42 H 6.390181 7.160960 4.508427 5.347956 4.604181 43 H 6.817043 5.601245 6.642750 8.325681 9.336505 44 H 7.238829 8.323608 3.674287 4.678571 7.084085 45 H 7.987567 6.718120 7.449262 9.299791 11.177815 46 H 5.512071 4.933391 4.312517 5.976687 9.459270 47 H 9.717375 8.516759 8.798567 10.734000 13.276855 48 H 7.828290 7.209956 6.383527 8.044709 11.889689 41 42 43 44 45 41 H 0.000000 42 H 6.216137 0.000000 43 H 10.467269 7.585179 0.000000 44 H 5.802080 4.162223 9.279766 0.000000 45 H 11.648138 9.216804 2.267018 10.098683 0.000000 46 H 8.453408 7.915154 4.784083 7.358283 4.293679 47 H 13.191768 11.096590 4.714173 11.250841 2.456486 48 H 10.495470 10.065738 6.340629 8.890634 4.956858 46 47 48 46 H 0.000000 47 H 4.956682 0.000000 48 H 2.484917 4.300612 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757712 0.0628120 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1737839319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= -0.000001 0.000005 -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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2794. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1634 1441. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2794. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3340 3008. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000716 -0.000000826 0.000000450 2 9 0.000000430 -0.000000943 -0.000000224 3 9 0.000000497 0.000000222 -0.000000242 4 8 -0.000000007 0.000000818 0.000000975 5 7 0.000000495 0.000000334 -0.000000235 6 7 -0.000000568 -0.000000134 -0.000000672 7 7 -0.000000089 -0.000000594 0.000001251 8 7 -0.000000825 -0.000000550 0.000002519 9 7 0.000000126 0.000001425 0.000000055 10 6 -0.000000367 0.000000508 -0.000001190 11 6 0.000000327 -0.000000871 -0.000000761 12 6 -0.000000266 -0.000000496 0.000000796 13 6 0.000000276 -0.000000236 0.000001673 14 6 0.000000040 0.000000891 -0.000000472 15 6 -0.000000002 -0.000000159 -0.000001656 16 6 0.000000537 -0.000000105 -0.000001353 17 6 -0.000000473 0.000000320 -0.000000476 18 6 0.000000984 0.000000020 0.000000006 19 6 -0.000000042 -0.000000457 -0.000000482 20 6 0.000000941 0.000000732 -0.000000258 21 6 -0.000001229 0.000000326 0.000001094 22 6 -0.000000436 -0.000000886 -0.000000965 23 6 -0.000001116 -0.000000280 0.000000305 24 6 -0.000000227 0.000000047 -0.000000278 25 6 0.000000680 -0.000001043 0.000001393 26 6 -0.000000703 -0.000000386 -0.000000172 27 6 0.000000154 0.000000248 0.000000593 28 6 0.000000837 0.000000518 -0.000000675 29 6 -0.000000193 0.000000957 -0.000000365 30 6 -0.000000334 0.000000570 0.000000426 31 6 0.000000034 0.000000434 0.000000480 32 1 -0.000000342 -0.000000435 -0.000000682 33 1 0.000000069 -0.000000675 0.000000241 34 1 0.000000199 -0.000000658 0.000000315 35 1 0.000000087 0.000000532 -0.000000765 36 1 0.000000086 0.000000365 -0.000000987 37 1 0.000000319 0.000000193 -0.000001297 38 1 -0.000000154 0.000000303 0.000000308 39 1 -0.000000218 0.000000819 0.000000057 40 1 0.000000036 -0.000000652 -0.000000481 41 1 -0.000000041 0.000000870 0.000000074 42 1 0.000000174 -0.000001502 0.000000846 43 1 -0.000000046 -0.000001165 -0.000000497 44 1 -0.000000310 0.000000269 0.000001847 45 1 0.000000112 -0.000000455 -0.000000610 46 1 -0.000000189 0.000000650 -0.000000014 47 1 -0.000000061 -0.000000003 -0.000000329 48 1 0.000000084 0.000001141 0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002519 RMS 0.000000681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001101 RMS 0.000000258 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= -1.61D-10 DEPred=-1.96D-10 R= 8.19D-01 Trust test= 8.19D-01 RLast= 2.24D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00152 0.00303 0.00357 0.00386 0.00521 Eigenvalues --- 0.00773 0.00955 0.01246 0.01355 0.01499 Eigenvalues --- 0.01799 0.01878 0.01960 0.02054 0.02074 Eigenvalues --- 0.02135 0.02141 0.02162 0.02172 0.02181 Eigenvalues --- 0.02185 0.02199 0.02211 0.02219 0.02238 Eigenvalues --- 0.02246 0.02269 0.02276 0.02290 0.02405 Eigenvalues --- 0.02436 0.02492 0.02519 0.02880 0.03908 Eigenvalues --- 0.04806 0.04890 0.05221 0.05530 0.05633 Eigenvalues --- 0.05714 0.05803 0.05893 0.06452 0.06580 Eigenvalues --- 0.06883 0.08148 0.08408 0.09371 0.12463 Eigenvalues --- 0.14606 0.15480 0.15774 0.15962 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16007 Eigenvalues --- 0.16017 0.16090 0.16175 0.17050 0.17323 Eigenvalues --- 0.17659 0.18814 0.19716 0.22021 0.22319 Eigenvalues --- 0.22725 0.23037 0.23423 0.23959 0.24143 Eigenvalues --- 0.24493 0.24596 0.24832 0.24988 0.25029 Eigenvalues --- 0.25076 0.25718 0.25868 0.26498 0.26879 Eigenvalues --- 0.27902 0.28707 0.29164 0.30127 0.31324 Eigenvalues --- 0.32273 0.33131 0.33655 0.34460 0.34485 Eigenvalues --- 0.34501 0.34636 0.34771 0.35234 0.35318 Eigenvalues --- 0.35373 0.35406 0.35428 0.35497 0.35530 Eigenvalues --- 0.35576 0.35635 0.35861 0.35917 0.36133 Eigenvalues --- 0.36450 0.41292 0.41715 0.42434 0.42690 Eigenvalues --- 0.42958 0.44610 0.44855 0.45512 0.46508 Eigenvalues --- 0.46750 0.47444 0.47592 0.47638 0.48078 Eigenvalues --- 0.48880 0.49304 0.49785 0.51838 0.53151 Eigenvalues --- 0.53517 0.54968 0.55678 0.56826 0.61330 Eigenvalues --- 0.64538 0.64971 1.26503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.69393976D-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= 1.51984484D-03 Quartic linear search produced a step of 0.02750. Iteration 1 RMS(Cart)= 0.00009363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30525 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 -0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 -0.00000 -0.00001 -0.00001 2.52735 R5 2.64973 -0.00000 -0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 -0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 -0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 -0.00000 -0.00000 -0.00000 2.73433 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 -0.00000 0.00000 0.00000 0.00000 2.92085 R18 2.89765 -0.00000 -0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 -0.00000 -0.00000 -0.00000 2.89033 R20 2.84222 -0.00000 -0.00000 0.00000 0.00000 2.84222 R21 2.06913 0.00000 -0.00000 -0.00000 -0.00000 2.06912 R22 2.06590 0.00000 -0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 -0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63531 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 -0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 -0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 0.00000 -0.00000 -0.00000 -0.00000 2.61606 R30 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 -0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 -0.00000 0.00000 0.00000 2.77717 R34 2.62061 -0.00000 0.00000 0.00000 0.00000 2.62062 R35 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04724 R36 2.61880 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 -0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 -0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 0.00000 -0.00000 -0.00000 -0.00000 2.61806 R46 2.04922 0.00000 -0.00000 -0.00000 -0.00000 2.04922 R47 2.64897 -0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 -0.00000 -0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 -0.00000 -0.00000 -0.00000 2.70079 A1 1.56185 -0.00000 -0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 -0.00000 -0.00000 -0.00000 1.87240 A3 2.09652 -0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 0.00000 -0.00000 0.00000 0.00000 1.90991 A5 2.27579 -0.00000 -0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 -0.00000 -0.00000 -0.00000 1.95766 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 -0.00000 -0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 -0.00000 0.00000 0.00000 1.87350 A10 1.90501 -0.00000 -0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 0.00000 -0.00000 0.00000 0.00000 1.93266 A12 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 -0.00000 -0.00000 -0.00001 -0.00001 1.90645 A14 1.92595 0.00000 0.00000 0.00001 0.00001 1.92596 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 -0.00000 -0.00000 -0.00000 1.96730 A17 1.85596 -0.00000 -0.00000 -0.00001 -0.00001 1.85595 A18 1.91874 -0.00000 -0.00000 -0.00000 -0.00000 1.91873 A19 1.90525 -0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 -0.00000 -0.00000 -0.00000 1.94475 A22 1.89472 0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 -0.00000 -0.00001 -0.00001 1.89246 A25 1.94473 0.00000 0.00000 0.00001 0.00001 1.94473 A26 1.90797 -0.00000 -0.00000 0.00000 0.00000 1.90797 A27 2.14907 -0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 0.00000 -0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 -0.00000 -0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 -0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 -0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 -0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 -0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 -0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11083 A38 2.18967 -0.00000 -0.00000 -0.00000 -0.00000 2.18966 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 0.00000 -0.00000 0.00000 0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05250 0.00000 -0.00000 -0.00000 -0.00000 2.05250 A44 2.09704 -0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 0.00000 -0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11145 A50 2.12242 -0.00000 -0.00000 -0.00001 -0.00001 2.12242 A51 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 -0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 -0.00000 -0.00000 -0.00000 -0.00000 2.09248 A54 1.92864 -0.00000 0.00000 0.00000 0.00000 1.92864 A55 2.14368 -0.00000 -0.00000 -0.00001 -0.00001 2.14367 A56 2.21085 0.00000 0.00000 0.00001 0.00001 2.21086 A57 1.92267 0.00000 0.00000 0.00000 0.00000 1.92267 A58 2.10837 -0.00000 -0.00000 -0.00000 -0.00000 2.10837 A59 2.25213 -0.00000 -0.00000 0.00000 0.00000 2.25213 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 -0.00000 -0.00000 -0.00000 -0.00000 2.12735 A63 2.12710 0.00000 -0.00000 0.00000 0.00000 2.12710 A64 2.08268 -0.00000 -0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 -0.00000 0.00000 0.00000 2.00426 A67 2.12249 -0.00000 -0.00000 -0.00000 -0.00000 2.12248 A68 2.15643 -0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 0.00000 -0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 0.00000 -0.00000 0.00000 0.00000 2.09996 A71 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A72 2.10847 0.00000 -0.00000 0.00000 0.00000 2.10847 A73 2.07088 -0.00000 -0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 -0.00000 -0.00000 -0.00000 2.09194 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-0.00000 0.00000 0.00000 -0.00106 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 0.00000 -0.00000 0.00001 0.00001 3.13649 D120 -0.00339 0.00000 -0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 -0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000614 0.000006 NO RMS Displacement 0.000094 0.000004 NO Predicted change in Energy=-1.191466D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726760 2.571925 2 9 0 -3.562991 -1.071700 1.753733 3 9 0 -7.004188 -1.083806 -1.411504 4 8 0 -0.860872 0.258425 -1.269412 5 7 0 -2.103422 2.031828 0.710595 6 7 0 1.541888 -1.033036 0.241341 7 7 0 -1.798955 2.729498 -0.403079 8 7 0 -3.482878 3.731107 0.711441 9 7 0 8.620898 0.986241 -1.665580 10 6 0 -1.547669 -0.221131 -0.144941 11 6 0 -0.889173 -1.576772 0.259128 12 6 0 -1.407256 0.798713 1.007977 13 6 0 -3.027264 -0.455951 -0.471876 14 6 0 -0.801490 -2.524480 -0.938171 15 6 0 0.471837 -1.400781 0.874595 16 6 0 -3.961827 -0.867160 0.477994 17 6 0 -3.505981 -0.269880 -1.770086 18 6 0 2.641008 -0.979592 1.066891 19 6 0 -5.299327 -1.084641 0.194705 20 6 0 -4.839758 -0.476103 -2.105842 21 6 0 -3.110392 2.639866 1.357036 22 6 0 2.392179 -1.322903 2.372475 23 6 0 -5.716756 -0.880280 -1.111865 24 6 0 3.933569 -0.568409 0.501215 25 6 0 -2.655855 3.736675 -0.357970 26 6 0 5.117437 -0.612665 1.250868 27 6 0 3.990425 -0.117278 -0.824701 28 6 0 6.322788 -0.213530 0.698933 29 6 0 5.191542 0.283470 -1.386936 30 6 0 6.367411 0.238950 -0.627055 31 6 0 7.609970 0.651035 -1.200503 32 1 0 -1.538722 -2.019642 1.021251 33 1 0 -0.345870 1.022456 1.144150 34 1 0 -1.815340 0.405579 1.939299 35 1 0 -0.137759 -2.107009 -1.696570 36 1 0 -1.789404 -2.680572 -1.379132 37 1 0 -0.406991 -3.493568 -0.621792 38 1 0 -1.036881 1.216793 -1.329821 39 1 0 -2.794830 0.038096 -2.528395 40 1 0 -5.988636 -1.401916 0.967904 41 1 0 -5.200508 -0.328863 -3.117470 42 1 0 -3.527651 2.261421 2.279987 43 1 0 3.074640 -1.355182 3.209612 44 1 0 -2.674827 4.499360 -1.124191 45 1 0 5.104002 -0.969878 2.275549 46 1 0 3.073668 -0.086032 -1.403069 47 1 0 7.234533 -0.252305 1.285474 48 1 0 5.227035 0.633127 -2.413341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429034 0.000000 3 F 8.732541 4.675544 0.000000 4 O 4.610899 4.267327 6.289841 0.000000 5 N 5.067341 3.584741 6.182879 2.934164 0.000000 6 N 2.560374 5.324342 8.704590 3.118253 4.785590 7 N 5.929283 4.713042 6.530900 2.781499 1.348967 8 N 7.147338 4.915256 6.331659 4.781026 2.188709 9 N 9.349951 12.820842 15.763659 9.517911 11.034060 10 C 3.857825 2.896542 5.667626 1.402176 2.473182 11 C 2.833111 3.104553 6.358257 2.388552 3.834087 12 C 3.665472 2.949879 6.381490 2.403528 1.446947 13 C 5.007372 2.370546 4.134371 2.416537 2.905300 14 C 3.915874 4.121020 6.385377 2.803178 5.017310 15 C 1.749066 4.142586 7.824173 3.020901 4.294376 16 C 5.218515 1.352189 3.587910 3.733134 3.451363 17 C 6.245475 3.614342 3.609502 2.743425 3.663170 18 C 2.536987 6.242583 9.959071 4.387956 5.630738 19 C 6.522259 2.333581 2.342319 4.862853 4.493588 20 C 7.387965 4.108673 2.352906 4.131668 4.659354 21 C 5.947331 3.760044 6.057408 4.198789 1.342231 22 C 1.712245 5.992495 10.132491 5.132863 5.850341 23 C 7.481954 3.589846 1.337418 4.990098 4.985772 24 C 3.978312 7.617120 11.115694 5.177397 6.576498 25 C 7.068725 5.329414 6.576851 4.018819 2.086508 26 C 4.705980 8.707090 12.419500 6.546051 7.708829 27 C 4.969025 8.038243 11.052603 4.886104 6.641594 28 C 6.079705 9.978863 13.521080 7.463384 8.720251 29 C 6.287106 9.399050 12.272159 6.053607 7.789280 30 C 6.764802 10.295574 13.459744 7.256796 8.761206 31 C 8.190135 11.684622 14.718282 8.480216 9.995443 32 H 2.772010 2.352189 6.055196 3.300940 4.102415 33 H 3.282738 3.886766 7.436458 2.583457 2.072629 34 H 3.387931 2.295881 6.353762 3.350893 2.058492 35 H 4.374418 4.970782 6.948097 2.510107 5.175737 36 H 4.787454 3.943213 5.453868 3.084139 5.164522 37 H 3.825909 4.633455 7.067787 3.834432 5.931538 38 H 5.200605 4.596383 6.395950 0.976267 2.442353 39 H 6.451722 4.489805 4.497199 2.318141 3.865757 40 H 6.925040 2.571055 2.606554 5.835775 5.191502 41 H 8.343610 5.192484 2.594903 4.753174 5.460667 42 H 5.848564 3.374594 6.074863 4.870516 2.131697 43 H 2.448293 6.801330 11.091038 6.176863 6.673024 44 H 8.005531 6.333087 7.070903 4.614873 3.127564 45 H 4.438820 8.683284 12.657630 7.046644 7.962806 46 H 4.892592 7.414998 10.127132 3.951851 5.979563 47 H 6.782685 10.838690 14.515725 8.504345 9.630428 48 H 7.110083 9.876007 12.391705 6.205771 8.090176 6 7 8 9 10 6 N 0.000000 7 N 5.072787 0.000000 8 N 6.940196 2.254100 0.000000 9 N 7.604354 10.639840 12.636688 0.000000 10 C 3.217727 2.972539 4.483146 10.352287 0.000000 11 C 2.491189 4.450863 5.924987 10.035685 1.560337 12 C 3.555346 2.423311 3.604868 10.380123 1.545645 13 C 4.660350 3.414756 4.374845 11.797649 1.533372 14 C 3.017793 5.374527 7.003101 10.081452 2.547826 15 C 1.296633 4.883457 6.480946 8.863270 2.551360 16 C 5.511298 4.288386 4.629033 12.897867 2.575570 17 C 5.487188 3.711997 4.708121 12.192209 2.545282 18 C 1.375664 5.969207 7.734274 6.862214 4.425925 19 C 6.841569 5.211295 5.172806 14.195840 3.864705 20 C 6.822379 4.735163 5.242025 13.547012 3.840311 21 C 6.031475 2.196794 1.321494 12.226767 3.589337 22 C 2.312737 6.456876 7.925802 7.773994 4.803508 23 C 7.385284 5.374202 5.438708 14.469237 4.330208 24 C 2.450214 6.675010 8.575180 5.392865 5.530108 25 C 6.382034 1.323146 1.351902 11.680748 4.115541 26 C 3.739038 7.857612 9.650116 4.830777 6.820940 27 C 2.823188 6.465201 8.545177 4.833850 5.580623 28 C 4.872164 8.708533 10.569361 3.508800 7.915572 29 C 4.207665 7.471150 9.567389 3.511696 6.871255 30 C 5.065346 8.540640 10.536362 2.591366 7.943086 31 C 6.460389 9.668701 11.670203 1.162168 9.259441 32 H 3.327433 4.964954 6.078391 10.930337 2.143532 33 H 2.933213 2.723851 4.167115 9.396745 2.156985 34 H 4.027860 3.299636 3.917582 11.056554 2.192823 35 H 2.780312 5.274893 7.146463 9.288877 2.819918 36 H 4.054358 5.497420 6.953271 11.040922 2.762339 37 H 3.255357 6.380592 7.964579 10.132175 3.498197 38 H 3.765678 1.930773 4.058500 9.666364 1.931959 39 H 5.256034 3.571048 4.960673 11.487484 2.702492 40 H 7.574481 6.041655 5.717737 15.035857 4.728093 41 H 7.565539 5.319027 5.839021 13.959539 4.710707 42 H 6.380419 3.225883 2.149958 12.836698 3.995455 43 H 3.356149 7.313554 8.666731 7.746659 5.822786 44 H 7.088919 2.102277 2.147720 11.841812 4.951005 45 H 4.102517 8.277152 9.913637 5.632713 7.117874 46 H 2.438699 5.715737 7.875912 5.656009 4.791440 47 H 5.840031 9.661587 11.448143 3.487796 8.897985 48 H 4.837742 7.602662 9.758295 3.493156 7.195277 11 12 13 14 15 11 C 0.000000 12 C 2.544035 0.000000 13 C 2.522309 2.527563 0.000000 14 C 1.529497 3.898469 3.074136 0.000000 15 C 1.504036 2.895955 3.866446 2.483986 0.000000 16 C 3.161116 3.095456 1.394545 3.839266 4.483238 17 C 3.559966 3.642002 1.396117 3.617952 4.908800 18 C 3.670324 4.422022 5.896720 4.272908 2.218034 19 C 4.437995 4.399619 2.449867 4.856653 5.819668 20 C 4.734097 4.806568 2.440366 4.676206 6.160445 21 C 4.890731 2.532263 3.596653 6.104873 5.421434 22 C 3.911261 4.560572 6.181610 4.754334 2.436682 23 C 5.066585 5.087685 2.796964 5.185885 6.520401 24 C 4.932975 5.536266 7.029420 5.321544 3.579922 25 C 5.633355 3.472237 4.210585 6.555712 6.139636 26 C 6.163799 6.680015 8.326378 6.593984 4.726976 27 C 5.207234 5.773449 7.034711 5.363763 4.112840 28 C 7.352839 7.802162 9.426189 7.666547 5.972776 29 C 6.568495 7.038837 8.302581 6.633431 5.497894 30 C 7.532608 7.964429 9.421619 7.689375 6.300910 31 C 8.906688 9.284911 10.719472 8.994742 7.711610 32 H 1.094934 2.821451 2.624942 2.153534 2.108755 33 H 2.799005 1.093227 3.462240 4.138165 2.571650 34 H 2.758709 1.090159 2.832801 4.230009 3.102856 35 H 2.161141 4.167664 3.546140 1.090867 2.735189 36 H 2.170872 4.236715 2.702656 1.093062 3.439530 37 H 2.163938 4.698974 4.014403 1.093096 2.718689 38 H 3.217232 2.403595 2.737839 3.769074 3.739970 39 H 3.742942 3.874252 2.127764 3.615109 4.931717 40 H 5.151452 5.082658 3.426009 5.639127 6.461147 41 H 5.616609 5.716599 3.426121 5.377865 7.018625 42 H 5.077121 2.872907 3.899646 6.379133 5.602031 43 H 4.946339 5.438184 7.182980 5.796184 3.496993 44 H 6.482400 4.455072 5.010472 7.271749 6.979134 45 H 6.352355 6.865212 8.598253 6.900697 4.858528 46 H 4.548551 5.164746 6.182664 4.602066 3.699438 47 H 8.294709 8.709889 10.413176 8.642051 6.871817 48 H 7.030914 7.466369 8.549201 6.963457 6.128557 16 17 18 19 20 16 C 0.000000 17 C 2.370318 0.000000 18 C 6.629997 6.807173 0.000000 19 C 1.384361 2.782144 7.988783 0.000000 20 C 2.756792 1.390762 8.141351 2.423641 0.000000 21 C 3.714416 4.289756 6.801710 4.473745 4.969054 22 C 6.646063 7.284090 1.372708 7.997419 8.548293 23 C 2.368037 2.386078 8.637653 1.386771 1.385813 24 C 7.901080 7.784268 1.469618 9.252394 9.152952 25 C 4.857952 4.332351 7.233958 5.526163 5.056875 26 C 9.115653 9.143687 2.510216 10.480802 10.508657 27 C 8.093062 7.557324 2.478434 9.395450 8.929849 28 C 10.307733 10.134295 3.778592 11.665618 11.512521 29 C 9.412018 8.723526 3.757901 10.697273 10.085671 30 C 10.446903 9.952352 4.270876 11.770300 11.326904 31 C 11.791046 11.168567 5.700054 13.099967 12.533388 32 H 2.737660 3.837101 4.307427 3.962266 4.801881 33 H 4.133952 4.488787 3.596610 5.466081 5.744838 34 H 2.891830 4.132076 4.747508 4.171634 5.127147 35 H 4.570498 3.837365 4.077908 5.591416 4.993611 36 H 3.384790 2.985116 5.338999 4.164555 3.833073 37 H 4.554603 4.616762 4.296745 5.514032 5.563894 38 H 4.020742 2.915559 4.908686 5.078308 4.234380 39 H 3.349590 1.084259 6.596219 3.866305 2.150507 40 H 2.152656 3.865446 8.640538 1.083350 3.409541 41 H 3.840763 2.165720 8.911885 3.398745 1.084072 42 H 3.636441 4.776091 7.073055 4.322426 5.333963 43 H 7.563846 8.323452 2.218187 8.904279 9.574159 44 H 5.746556 4.884020 7.942157 6.309402 5.514146 45 H 9.242889 9.538814 2.743590 10.610011 10.877443 46 H 7.324395 6.592442 2.662020 8.582374 7.954141 47 H 11.242266 11.166710 4.655878 12.608735 12.543509 48 H 9.749147 8.803112 4.626059 10.979842 10.132387 21 22 23 24 25 21 C 0.000000 22 C 6.856598 0.000000 23 C 5.027925 8.836932 0.000000 24 C 7.787351 2.539047 9.789181 0.000000 25 C 2.085867 7.650967 5.590505 7.917856 0.000000 26 C 8.848016 3.031414 11.092063 1.401957 9.051474 27 C 7.923599 3.772249 9.741356 1.401715 7.697001 28 C 9.877239 4.413745 12.193202 2.423510 9.865961 29 C 9.055611 4.954800 10.973648 2.423491 8.635104 30 C 9.976461 5.219104 12.145568 2.801502 9.681209 31 C 11.199224 6.624798 13.414709 4.230699 10.752590 32 H 4.928885 4.214645 4.827453 5.685286 6.023738 33 H 3.209972 3.808727 6.128330 4.610619 3.867735 34 H 2.647305 4.569300 5.117038 6.005555 4.132809 35 H 6.379175 4.855156 5.742121 4.875783 6.502407 36 H 6.126882 5.779573 4.328577 6.383522 6.555499 37 H 6.988787 4.638187 5.938270 5.353332 7.576503 38 H 3.680188 5.649381 5.132879 5.589724 3.148868 39 H 4.686722 7.264703 3.374555 7.403900 4.290634 40 H 4.977119 8.498066 2.161356 9.968083 6.266617 41 H 5.762217 9.422129 2.143135 9.827696 5.533416 42 H 1.081278 6.921005 5.115381 8.175681 3.145667 43 H 7.592566 1.080552 9.807616 2.948250 8.455366 44 H 3.131122 8.473486 6.180131 8.484994 1.081269 45 H 9.019434 2.736422 11.338933 2.163181 9.449996 46 H 7.300089 4.031007 8.831036 2.144391 6.966545 47 H 10.741846 5.077022 13.186261 3.407543 10.790396 48 H 9.367787 5.896313 11.124334 3.407548 8.717598 26 27 28 29 30 26 C 0.000000 27 C 2.413204 0.000000 28 C 1.384490 2.787587 0.000000 29 C 2.786855 1.385420 2.424371 0.000000 30 C 2.411282 2.411644 1.401775 1.400739 0.000000 31 C 3.717376 3.719225 2.451972 2.453295 1.429199 32 H 6.807111 6.131721 8.072749 7.510003 8.386006 33 H 5.703747 4.896818 6.796829 6.133141 6.987073 34 H 7.040892 6.451356 8.255358 7.757264 8.577375 35 H 6.207862 4.664879 7.145794 5.849078 6.997473 36 H 7.674477 6.346991 8.729967 7.584142 8.696141 37 H 6.505825 5.547772 7.602164 6.796693 7.734614 38 H 6.919719 5.225773 7.767007 6.298223 7.501574 39 H 8.792627 6.997600 9.675222 8.071263 9.359600 40 H 11.137677 10.219853 12.371571 11.549120 12.566154 41 H 11.208163 9.474957 12.139381 10.552933 11.846575 42 H 9.168260 8.474595 10.278923 9.663484 10.509688 43 H 2.925923 4.318188 4.261143 5.319276 5.301284 44 H 9.617333 8.113485 10.319505 8.928747 10.008013 45 H 1.085243 3.402724 2.131484 3.871994 3.388596 46 H 3.390828 1.084403 3.871879 2.149926 3.399493 47 H 2.147825 3.872378 1.084810 3.406265 2.156618 48 H 3.871749 2.148508 3.406427 1.084909 2.155609 31 32 33 34 35 31 C 0.000000 32 H 9.786076 0.000000 33 H 8.302454 3.269918 0.000000 34 H 9.937559 2.607878 1.781051 0.000000 35 H 8.238944 3.058902 4.231614 4.727253 0.000000 36 H 9.973954 2.502301 4.707777 4.531775 1.776984 37 H 9.043468 2.480496 4.849408 4.872985 1.774875 38 H 8.666305 4.031612 2.576003 3.457052 3.462743 39 H 10.507087 4.290931 4.522606 4.588544 3.514746 40 H 13.922596 4.492902 6.144058 4.650488 6.467560 41 H 12.990124 5.778964 6.599620 6.129411 5.550872 42 H 11.779378 4.885463 3.598456 2.547984 6.810840 43 H 6.636508 5.149130 4.649643 5.350316 5.912307 44 H 10.981461 6.956367 4.760071 5.184856 7.099891 45 H 4.581503 6.841129 5.911900 7.062736 6.674343 46 H 4.600254 5.557906 4.405713 5.942685 3.805753 47 H 2.671527 8.953396 7.688140 9.097280 8.165979 48 H 2.673888 8.037977 6.623035 8.282047 6.066558 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969657 4.804745 0.000000 39 H 3.118148 4.670072 2.432343 0.000000 40 H 4.977659 6.169028 6.054506 4.949559 0.000000 41 H 4.493104 6.262713 4.787539 2.503788 4.296844 42 H 6.390144 7.160917 4.508424 5.347965 4.604133 43 H 6.817049 5.601259 6.642748 8.325661 9.336509 44 H 7.238812 8.323605 3.674289 4.678576 7.084014 45 H 7.987629 6.718232 7.449206 9.299755 11.177800 46 H 5.511958 4.933223 4.312695 5.976708 9.459303 47 H 9.717410 8.516827 8.798540 10.733968 13.276847 48 H 7.828193 7.209821 6.383677 8.044727 11.889722 41 42 43 44 45 41 H 0.000000 42 H 6.216153 0.000000 43 H 10.467252 7.585134 0.000000 44 H 5.802066 4.162224 9.279756 0.000000 45 H 11.648110 9.216655 2.266989 10.098563 0.000000 46 H 8.453409 7.915355 4.784095 7.358586 4.293678 47 H 13.191741 11.096507 4.714165 11.250788 2.456486 48 H 10.495470 10.065942 6.340644 8.890956 4.956859 46 47 48 46 H 0.000000 47 H 4.956683 0.000000 48 H 2.484920 4.300613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757727 0.0628116 0.0598203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1746575794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2804. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 368 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2258 2124. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000409 -0.000000929 -0.000000631 2 9 0.000000283 -0.000000842 -0.000000250 3 9 -0.000001308 -0.000000015 -0.000000754 4 8 -0.000000450 0.000000856 0.000000107 5 7 -0.000001562 0.000000605 0.000001151 6 7 -0.000000458 -0.000000876 0.000000210 7 7 -0.000000618 0.000000108 0.000001412 8 7 -0.000000064 -0.000000394 0.000001613 9 7 -0.000000775 0.000001039 0.000000474 10 6 -0.000000067 -0.000000817 0.000000480 11 6 0.000000498 0.000000038 -0.000000794 12 6 0.000000278 -0.000001278 -0.000000466 13 6 -0.000000197 0.000000098 0.000000560 14 6 -0.000000224 0.000001063 -0.000000236 15 6 0.000000097 0.000000597 -0.000001421 16 6 0.000001708 0.000000009 -0.000000762 17 6 0.000000354 0.000000617 0.000000458 18 6 0.000000860 0.000000565 -0.000000009 19 6 -0.000002144 -0.000000484 -0.000001760 20 6 -0.000000225 0.000000493 -0.000000487 21 6 0.000000668 -0.000001279 0.000000859 22 6 -0.000000328 -0.000001061 -0.000000614 23 6 0.000002077 0.000000074 0.000001634 24 6 -0.000000252 -0.000000154 -0.000000842 25 6 0.000000521 -0.000000349 0.000000756 26 6 -0.000000339 0.000000093 -0.000000894 27 6 -0.000000102 -0.000000104 0.000001649 28 6 -0.000000022 0.000000475 -0.000001554 29 6 0.000000798 0.000001037 0.000000152 30 6 -0.000000669 0.000000313 0.000000812 31 6 0.000001210 0.000001093 -0.000000271 32 1 0.000000124 -0.000001117 -0.000000492 33 1 -0.000000067 -0.000000245 0.000000526 34 1 -0.000000237 -0.000000874 0.000000516 35 1 0.000000009 0.000000476 -0.000000775 36 1 -0.000000039 0.000000243 -0.000001193 37 1 0.000000414 -0.000000054 -0.000001493 38 1 0.000000527 0.000000658 0.000000259 39 1 -0.000000295 0.000000701 -0.000000059 40 1 0.000000514 -0.000000666 -0.000000268 41 1 0.000000124 0.000000871 0.000000195 42 1 -0.000000296 -0.000001135 0.000001053 43 1 0.000000081 -0.000001083 -0.000000539 44 1 -0.000000545 0.000000467 0.000001900 45 1 0.000000135 -0.000000725 -0.000000132 46 1 -0.000000250 0.000000823 -0.000000318 47 1 -0.000000117 -0.000000104 -0.000000192 48 1 -0.000000039 0.000001172 0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002144 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001424 RMS 0.000000316 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -4.96D-11 DEPred=-1.19D-10 R= 4.16D-01 Trust test= 4.16D-01 RLast= 2.98D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00160 0.00291 0.00366 0.00432 0.00519 Eigenvalues --- 0.00763 0.00964 0.01241 0.01407 0.01492 Eigenvalues --- 0.01800 0.01879 0.01980 0.02054 0.02074 Eigenvalues --- 0.02136 0.02144 0.02161 0.02173 0.02181 Eigenvalues --- 0.02187 0.02203 0.02211 0.02221 0.02238 Eigenvalues --- 0.02246 0.02269 0.02276 0.02290 0.02403 Eigenvalues --- 0.02437 0.02488 0.02518 0.02874 0.03903 Eigenvalues --- 0.04802 0.04890 0.05198 0.05534 0.05633 Eigenvalues --- 0.05707 0.05762 0.05959 0.06430 0.06535 Eigenvalues --- 0.06916 0.08151 0.08343 0.09408 0.12503 Eigenvalues --- 0.14492 0.15233 0.15871 0.15963 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16010 Eigenvalues --- 0.16025 0.16091 0.16160 0.17083 0.17308 Eigenvalues --- 0.17644 0.18915 0.20159 0.22025 0.22256 Eigenvalues --- 0.22688 0.22890 0.23431 0.23972 0.24188 Eigenvalues --- 0.24445 0.24633 0.24893 0.24974 0.25022 Eigenvalues --- 0.25130 0.25632 0.25846 0.26497 0.26867 Eigenvalues --- 0.27745 0.28661 0.29167 0.30155 0.31116 Eigenvalues --- 0.32198 0.33013 0.33745 0.34461 0.34485 Eigenvalues --- 0.34495 0.34596 0.34772 0.35241 0.35373 Eigenvalues --- 0.35402 0.35412 0.35435 0.35500 0.35527 Eigenvalues --- 0.35602 0.35696 0.35852 0.35934 0.36040 Eigenvalues --- 0.36618 0.41355 0.41726 0.42251 0.42461 Eigenvalues --- 0.42970 0.44467 0.44838 0.45518 0.46463 Eigenvalues --- 0.46751 0.47446 0.47627 0.47640 0.48254 Eigenvalues --- 0.48911 0.49271 0.50124 0.52095 0.52409 Eigenvalues --- 0.53693 0.54076 0.55987 0.57221 0.61824 Eigenvalues --- 0.64551 0.65608 1.26656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-6.63766248D-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: 0.57517 0.42483 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 -0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 -0.00000 0.00000 0.00000 2.55527 R4 2.52735 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 -0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73433 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 -0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 -0.00000 -0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 -0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 -0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-6.823843D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726762 2.571928 2 9 0 -3.562981 -1.071716 1.753736 3 9 0 -7.004196 -1.083817 -1.411484 4 8 0 -0.860878 0.258412 -1.269419 5 7 0 -2.103425 2.031831 0.710570 6 7 0 1.541888 -1.033032 0.241347 7 7 0 -1.798944 2.729490 -0.403106 8 7 0 -3.482852 3.731132 0.711405 9 7 0 8.620891 0.986265 -1.665575 10 6 0 -1.547672 -0.221137 -0.144944 11 6 0 -0.889173 -1.576774 0.259132 12 6 0 -1.407265 0.798715 1.007967 13 6 0 -3.027267 -0.455960 -0.471874 14 6 0 -0.801491 -2.524487 -0.938162 15 6 0 0.471837 -1.400777 0.874599 16 6 0 -3.961824 -0.867174 0.478000 17 6 0 -3.505991 -0.269887 -1.770081 18 6 0 2.641008 -0.979591 1.066897 19 6 0 -5.299326 -1.084655 0.194717 20 6 0 -4.839769 -0.476111 -2.105830 21 6 0 -3.110384 2.639888 1.357007 22 6 0 2.392178 -1.322906 2.372480 23 6 0 -5.716762 -0.880291 -1.111849 24 6 0 3.933568 -0.568408 0.501221 25 6 0 -2.655827 3.736681 -0.358006 26 6 0 5.117447 -0.612722 1.250853 27 6 0 3.990414 -0.117216 -0.824674 28 6 0 6.322797 -0.213583 0.698918 29 6 0 5.191529 0.283539 -1.386907 30 6 0 6.367409 0.238961 -0.627048 31 6 0 7.609967 0.651051 -1.200495 32 1 0 -1.538719 -2.019645 1.021258 33 1 0 -0.345880 1.022459 1.144149 34 1 0 -1.815359 0.405589 1.939287 35 1 0 -0.137771 -2.107014 -1.696569 36 1 0 -1.789407 -2.680591 -1.379115 37 1 0 -0.406980 -3.493571 -0.621783 38 1 0 -1.036868 1.216784 -1.329827 39 1 0 -2.794845 0.038092 -2.528394 40 1 0 -5.988628 -1.401933 0.967921 41 1 0 -5.200524 -0.328869 -3.117455 42 1 0 -3.527652 2.261455 2.279958 43 1 0 3.074639 -1.355185 3.209617 44 1 0 -2.674789 4.499363 -1.124230 45 1 0 5.104022 -0.969990 2.275515 46 1 0 3.073649 -0.085925 -1.403028 47 1 0 7.234550 -0.252406 1.285443 48 1 0 5.227013 0.633244 -2.413296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732538 4.675545 0.000000 4 O 4.610905 4.267326 6.289842 0.000000 5 N 5.067357 3.584760 6.182874 2.934160 0.000000 6 N 2.560374 5.324332 8.704595 3.118257 4.785589 7 N 5.929289 4.713063 6.530910 2.781492 1.348967 8 N 7.147353 4.915305 6.331686 4.781025 2.188708 9 N 9.349953 12.820831 15.763665 9.517912 11.034048 10 C 3.857829 2.896540 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358260 2.388551 3.834089 12 C 3.665485 2.949881 6.381481 2.403529 1.446948 13 C 5.007372 2.370545 4.134372 2.416537 2.905299 14 C 3.915869 4.121006 6.385382 2.803174 5.017308 15 C 1.749067 4.142574 7.824174 3.020902 4.294377 16 C 5.218508 1.352190 3.587912 3.733133 3.451371 17 C 6.245478 3.614341 3.609503 2.743426 3.663158 18 C 2.536987 6.242573 9.959076 4.387964 5.630743 19 C 6.522253 2.333582 2.342320 4.862854 4.493593 20 C 7.387966 4.108672 2.352906 4.131668 4.659342 21 C 5.947350 3.760086 6.057416 4.198788 1.342230 22 C 1.712244 5.992484 10.132492 5.132872 5.850355 23 C 7.481951 3.589845 1.337420 4.990098 4.985767 24 C 3.978311 7.617110 11.115699 5.177404 6.576500 25 C 7.068733 5.329452 6.576878 4.018815 2.086507 26 C 4.705983 8.707089 12.419509 6.546069 7.708862 27 C 4.969022 8.038224 11.052606 4.886095 6.641554 28 C 6.079707 9.978860 13.521089 7.463399 8.720277 29 C 6.287104 9.399033 12.272163 6.053600 7.789242 30 C 6.764803 10.295565 13.459752 7.256801 8.761201 31 C 8.190137 11.684614 14.718290 8.480220 9.995434 32 H 2.772004 2.352176 6.055200 3.300942 4.102424 33 H 3.282746 3.886760 7.436453 2.583467 2.072629 34 H 3.387955 2.295875 6.353741 3.350895 2.058493 35 H 4.374421 4.970766 6.948094 2.510096 5.175727 36 H 4.787447 3.943197 5.453875 3.084142 5.164524 37 H 3.825900 4.633445 7.067800 3.834427 5.931539 38 H 5.200602 4.596394 6.395971 0.976268 2.442348 39 H 6.451730 4.489804 4.497199 2.318143 3.865740 40 H 6.925028 2.571053 2.606558 5.835774 5.191509 41 H 8.343612 5.192483 2.594902 4.753174 5.460651 42 H 5.848591 3.374638 6.074861 4.870518 2.131697 43 H 2.448293 6.801319 11.091038 6.176872 6.673039 44 H 8.005538 6.333127 7.070939 4.614870 3.127564 45 H 4.438824 8.683291 12.657640 7.046670 7.962868 46 H 4.892589 7.414972 10.127133 3.951825 5.979488 47 H 6.782687 10.838692 14.515735 8.504364 9.630472 48 H 7.110080 9.875984 12.391707 6.205753 8.090112 6 7 8 9 10 6 N 0.000000 7 N 5.072776 0.000000 8 N 6.940189 2.254100 0.000000 9 N 7.604353 10.639813 12.636650 0.000000 10 C 3.217729 2.972539 4.483155 10.352285 0.000000 11 C 2.491191 4.450860 5.924997 10.035686 1.560337 12 C 3.555349 2.423311 3.604869 10.380121 1.545644 13 C 4.660352 3.414762 4.374865 11.797649 1.533371 14 C 3.017798 5.374521 7.003109 10.081458 2.547823 15 C 1.296632 4.883450 6.480947 8.863269 2.551359 16 C 5.511294 4.288402 4.629072 12.897863 2.575568 17 C 5.487196 3.711993 4.708126 12.192215 2.545282 18 C 1.375665 5.969201 7.734270 6.862215 4.425929 19 C 6.841568 5.211312 5.172847 14.195839 3.864705 20 C 6.822386 4.735163 5.242035 13.547019 3.840311 21 C 6.031474 2.196794 1.321494 12.226745 3.589344 22 C 2.312736 6.456881 7.925809 7.773997 4.803513 23 C 7.385287 5.374210 5.438734 14.469241 4.330207 24 C 2.450213 6.675001 8.575167 5.392866 5.530110 25 C 6.382021 1.323146 1.351902 11.680706 4.115546 26 C 3.739035 7.857635 9.650140 4.830779 6.820953 27 C 2.823189 6.465146 8.545116 4.833850 5.580612 28 C 4.872162 8.708549 10.569375 3.508802 7.915583 29 C 4.207666 7.471095 9.567325 3.511695 6.871245 30 C 5.065346 8.540622 10.536335 2.591367 7.943087 31 C 6.460389 9.668679 11.670171 1.162168 9.259442 32 H 3.327433 4.964959 6.078413 10.930336 2.143535 33 H 2.933217 2.723849 4.167106 9.396746 2.156988 34 H 4.027871 3.299636 3.917584 11.056561 2.192821 35 H 2.780325 5.274876 7.146457 9.288891 2.819911 36 H 4.054365 5.497423 6.953288 11.040933 2.762341 37 H 3.255354 6.380586 7.964591 10.132171 3.498196 38 H 3.765665 1.930765 4.058499 9.666342 1.931963 39 H 5.256047 3.571035 4.960664 11.487494 2.702494 40 H 7.574475 6.041674 5.717785 15.035852 4.728090 41 H 7.565548 5.319022 5.839022 13.959551 4.710707 42 H 6.380425 3.225884 2.149958 12.836684 3.995464 43 H 3.356149 7.313559 8.666739 7.746663 5.822792 44 H 7.088904 2.102278 2.147719 11.841761 4.951011 45 H 4.102513 8.277204 9.913697 5.632716 7.117895 46 H 2.438703 5.715643 7.875814 5.656007 4.791416 47 H 5.840027 9.661621 11.448179 3.487801 8.898001 48 H 4.837742 7.602578 9.758197 3.493153 7.195259 11 12 13 14 15 11 C 0.000000 12 C 2.544036 0.000000 13 C 2.522309 2.527557 0.000000 14 C 1.529497 3.898467 3.074135 0.000000 15 C 1.504035 2.895958 3.866445 2.483987 0.000000 16 C 3.161110 3.095452 1.394544 3.839258 4.483232 17 C 3.559972 3.641992 1.396117 3.617959 4.908804 18 C 3.670325 4.422030 5.896723 4.272911 2.218035 19 C 4.437993 4.399614 2.449868 4.856650 5.819665 20 C 4.734101 4.806558 2.440365 4.676214 6.160448 21 C 4.890741 2.532265 3.596664 6.104880 5.421439 22 C 3.911260 4.560585 6.181612 4.754332 2.436683 23 C 5.066585 5.087675 2.796963 5.185887 6.520401 24 C 4.932975 5.536272 7.029423 5.321546 3.579921 25 C 5.633359 3.472237 4.210602 6.555712 6.139631 26 C 6.163797 6.680046 8.326388 6.593972 4.726975 27 C 5.207237 5.773425 7.034704 5.363785 4.112838 28 C 7.352838 7.802187 9.426198 7.666537 5.972774 29 C 6.568497 7.038815 8.302576 6.633451 5.497893 30 C 7.532609 7.964431 9.421621 7.689380 6.300909 31 C 8.906689 9.284912 10.719474 8.994748 7.711610 32 H 1.094934 2.821455 2.624944 2.153532 2.108753 33 H 2.799006 1.093227 3.462238 4.138167 2.571651 34 H 2.758714 1.090159 2.832787 4.230010 3.102867 35 H 2.161141 4.167660 3.546132 1.090867 2.735196 36 H 2.170873 4.236716 2.702659 1.093063 3.439531 37 H 2.163939 4.698975 4.014406 1.093096 2.718688 38 H 3.217230 2.403592 2.737854 3.769073 3.739960 39 H 3.742951 3.874245 2.127765 3.615122 4.931725 40 H 5.151446 5.082651 3.426008 5.639120 6.461139 41 H 5.616615 5.716587 3.426120 5.377876 7.018630 42 H 5.077136 2.872910 3.899654 6.379145 5.602043 43 H 4.946339 5.438199 7.182982 5.796182 3.496994 44 H 6.482404 4.455073 5.010493 7.271749 6.979127 45 H 6.352352 6.865264 8.598269 6.900671 4.858527 46 H 4.548557 5.164695 6.182649 4.602108 3.699439 47 H 8.294706 8.709926 10.413189 8.642033 6.871815 48 H 7.030917 7.466329 8.549189 6.963487 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629994 6.807181 0.000000 19 C 1.384363 2.782145 7.988782 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714443 4.289752 6.801713 4.473769 4.969051 22 C 6.646058 7.284096 1.372708 7.997416 8.548297 23 C 2.368036 2.386078 8.637656 1.386770 1.385813 24 C 7.901077 7.784277 1.469617 9.252394 9.152960 25 C 4.857984 4.332357 7.233949 5.526198 5.056887 26 C 9.115657 9.143701 2.510216 10.480807 10.508669 27 C 8.093051 7.557327 2.478433 9.395444 8.929854 28 C 10.307736 10.134308 3.778592 11.665622 11.512533 29 C 9.412008 8.723529 3.757901 10.697268 10.085676 30 C 10.446900 9.952361 4.270877 11.770301 11.326914 31 C 11.791044 11.168576 5.700055 13.099968 12.533398 32 H 2.737656 3.837107 4.307425 3.962265 4.801886 33 H 4.133947 4.488786 3.596618 5.466076 5.744834 34 H 2.891815 4.132060 4.747525 4.171616 5.127126 35 H 4.570486 3.837363 4.077921 5.591408 4.993609 36 H 3.384782 2.985131 5.339003 4.164552 3.833086 37 H 4.554602 4.616773 4.296739 5.514037 5.563908 38 H 4.020757 2.915576 4.908677 5.078327 4.234399 39 H 3.349589 1.084259 6.596233 3.866305 2.150506 40 H 2.152656 3.865446 8.640531 1.083350 3.409541 41 H 3.840761 2.165719 8.911895 3.398744 1.084071 42 H 3.636464 4.776083 7.073066 4.322442 5.333953 43 H 7.563841 8.323458 2.218187 8.904274 9.574163 44 H 5.746591 4.884032 7.942145 6.309443 5.514166 45 H 9.242899 9.538832 2.743590 10.610020 10.877457 46 H 7.324377 6.592438 2.662020 8.582364 7.954141 47 H 11.242273 11.166726 4.655877 12.608742 12.543523 48 H 9.749132 8.803110 4.626058 10.979833 10.132389 21 22 23 24 25 21 C 0.000000 22 C 6.856612 0.000000 23 C 5.027934 8.836931 0.000000 24 C 7.787348 2.539047 9.789184 0.000000 25 C 2.085868 7.650969 5.590530 7.917840 0.000000 26 C 8.848048 3.031419 11.092070 1.401956 9.051493 27 C 7.923553 3.772246 9.741355 1.401714 7.696935 28 C 9.877262 4.413749 12.193209 2.423510 9.865970 29 C 9.055563 4.954799 10.973649 2.423491 8.635035 30 C 9.976447 5.219105 12.145573 2.801503 9.681179 31 C 11.199207 6.624801 13.414715 4.230701 10.752555 32 H 4.928906 4.214641 4.827454 5.685284 6.023752 33 H 3.209965 3.808739 6.128324 4.610627 3.867729 34 H 2.647307 4.569324 5.117017 6.005570 4.132810 35 H 6.379173 4.855165 5.742115 4.875796 6.502394 36 H 6.126895 5.779570 4.328582 6.383528 6.555511 37 H 6.988800 4.638176 5.938280 5.353324 7.576505 38 H 3.680187 5.649376 5.132898 5.589711 3.148864 39 H 4.686710 7.264716 3.374555 7.403915 4.290626 40 H 4.977147 8.498055 2.161357 9.968076 6.266657 41 H 5.762206 9.422135 2.143135 9.827708 5.533420 42 H 1.081279 6.921026 5.115381 8.175686 3.145667 43 H 7.592581 1.080552 9.807615 2.948251 8.455369 44 H 3.131122 8.473485 6.180165 8.484973 1.081269 45 H 9.019498 2.736430 11.338943 2.163181 9.450049 46 H 7.300008 4.031003 8.831032 2.144392 6.966440 47 H 10.741888 5.077026 13.186270 3.407543 10.790426 48 H 9.367711 5.896310 11.124332 3.407547 8.717495 26 27 28 29 30 26 C 0.000000 27 C 2.413202 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385420 2.424369 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807106 6.131722 8.072744 7.510004 8.386005 33 H 5.703783 4.896791 6.796858 6.133119 6.987078 34 H 7.040930 6.451341 8.255391 7.757252 8.577385 35 H 6.207859 4.664912 7.145794 5.849109 6.997488 36 H 7.674467 6.347017 8.729961 7.584168 8.696151 37 H 6.505793 5.547793 7.602136 6.796711 7.734609 38 H 6.919724 5.225733 7.767008 6.298185 7.501557 39 H 8.792647 6.997608 9.675241 8.071271 9.359614 40 H 11.137675 10.219842 12.371570 11.549111 12.566150 41 H 11.208176 9.474966 12.139396 10.552944 11.846588 42 H 9.168298 8.474558 10.278952 9.663446 10.509682 43 H 2.925931 4.318184 4.261150 5.319274 5.301285 44 H 9.617347 8.113412 10.319509 8.928669 10.007975 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871878 2.149926 3.399493 47 H 2.147825 3.872376 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302458 3.269918 0.000000 34 H 9.937569 2.607885 1.781051 0.000000 35 H 8.238960 3.058901 4.231618 4.727254 0.000000 36 H 9.973966 2.502297 4.707782 4.531774 1.776984 37 H 9.043464 2.480499 4.849409 4.872993 1.774874 38 H 8.666287 4.031616 2.576001 3.457050 3.462731 39 H 10.507101 4.290940 4.522608 4.588532 3.514749 40 H 13.922592 4.492895 6.144049 4.650469 6.467549 41 H 12.990138 5.778970 6.599616 6.129390 5.550873 42 H 11.779369 4.885488 3.598451 2.547988 6.810843 43 H 6.636511 5.149125 4.649655 5.350340 5.912316 44 H 10.981417 6.956381 4.760065 5.184857 7.099877 45 H 4.581505 6.841121 5.911959 7.062797 6.674329 46 H 4.600254 5.557911 4.405655 5.942648 3.805809 47 H 2.671528 8.953389 7.688183 9.097325 8.165971 48 H 2.673887 8.037980 6.622993 8.282018 6.066599 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969669 4.804740 0.000000 39 H 3.118169 4.670086 2.432358 0.000000 40 H 4.977650 6.169028 6.054523 4.949559 0.000000 41 H 4.493121 6.262730 4.787556 2.503786 4.296845 42 H 6.390158 7.160937 4.508424 5.347952 4.604155 43 H 6.817045 5.601249 6.642744 8.325673 9.336498 44 H 7.238826 8.323605 3.674287 4.678572 7.084061 45 H 7.987606 6.718180 7.449227 9.299778 11.177802 46 H 5.512003 4.933272 4.312627 5.976709 9.459289 47 H 9.717395 8.516786 8.798551 10.733989 13.276847 48 H 7.828230 7.209855 6.383622 8.044729 11.889709 41 42 43 44 45 41 H 0.000000 42 H 6.216136 0.000000 43 H 10.467258 7.585156 0.000000 44 H 5.802078 4.162223 9.279756 0.000000 45 H 11.648126 9.216727 2.267006 10.098613 0.000000 46 H 8.453415 7.915286 4.784090 7.358473 4.293677 47 H 13.191756 11.096556 4.714173 11.250814 2.456485 48 H 10.495477 10.065877 6.340640 8.890840 4.956857 46 47 48 46 H 0.000000 47 H 4.956682 0.000000 48 H 2.484919 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757721 0.0628117 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741759740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2241. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 3495 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1526. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1448 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000134 -0.000000904 -0.000000564 2 9 0.000000115 -0.000000896 -0.000000117 3 9 -0.000000277 0.000000093 -0.000000387 4 8 -0.000000021 0.000000592 0.000000249 5 7 -0.000000153 -0.000000304 0.000001086 6 7 -0.000000371 -0.000000259 -0.000000089 7 7 -0.000000422 0.000000108 0.000001275 8 7 -0.000000161 -0.000000542 0.000001420 9 7 -0.000000321 0.000001048 0.000000376 10 6 -0.000000217 -0.000000191 0.000000135 11 6 0.000000248 -0.000000147 -0.000000610 12 6 0.000000068 -0.000000804 0.000000198 13 6 -0.000000005 0.000000052 0.000000012 14 6 0.000000040 0.000000571 -0.000000769 15 6 0.000000317 -0.000000128 -0.000000923 16 6 0.000000480 -0.000000235 -0.000000614 17 6 0.000000073 0.000000482 0.000000157 18 6 0.000000260 -0.000000133 -0.000000450 19 6 -0.000000518 -0.000000443 -0.000000582 20 6 0.000000036 0.000000544 -0.000000192 21 6 -0.000000060 -0.000000823 0.000000946 22 6 -0.000000009 -0.000000826 -0.000000504 23 6 0.000000485 0.000000075 0.000000224 24 6 -0.000000072 0.000000025 -0.000000430 25 6 -0.000000110 0.000000177 0.000001228 26 6 -0.000000038 -0.000000131 -0.000000327 27 6 -0.000000016 0.000000426 0.000000218 28 6 0.000000007 0.000000141 -0.000000267 29 6 -0.000000102 0.000000818 -0.000000024 30 6 -0.000000265 0.000000520 0.000000185 31 6 0.000000546 0.000001109 -0.000000124 32 1 0.000000185 -0.000000645 -0.000000690 33 1 -0.000000089 -0.000000412 0.000000427 34 1 -0.000000010 -0.000000782 0.000000303 35 1 0.000000051 0.000000548 -0.000000752 36 1 0.000000126 0.000000365 -0.000000993 37 1 0.000000248 0.000000153 -0.000001359 38 1 -0.000000039 0.000000378 0.000000452 39 1 -0.000000151 0.000000775 0.000000058 40 1 0.000000188 -0.000000712 -0.000000338 41 1 -0.000000007 0.000000872 0.000000045 42 1 -0.000000096 -0.000001108 0.000001009 43 1 0.000000179 -0.000001043 -0.000000437 44 1 -0.000000355 0.000000328 0.000001826 45 1 0.000000108 -0.000000578 -0.000000296 46 1 -0.000000006 0.000000713 -0.000000091 47 1 0.000000050 -0.000000062 -0.000000120 48 1 -0.000000053 0.000001194 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001826 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000465 RMS 0.000000088 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 21 DE= -4.46D-11 DEPred=-6.82D-11 R= 6.53D-01 Trust test= 6.53D-01 RLast= 1.33D-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 0 1 -1 ITU= 0 Eigenvalues --- 0.00101 0.00317 0.00361 0.00369 0.00533 Eigenvalues --- 0.00753 0.00958 0.01278 0.01386 0.01494 Eigenvalues --- 0.01800 0.01886 0.01989 0.02057 0.02074 Eigenvalues --- 0.02136 0.02142 0.02170 0.02175 0.02181 Eigenvalues --- 0.02190 0.02204 0.02211 0.02226 0.02238 Eigenvalues --- 0.02247 0.02270 0.02276 0.02288 0.02400 Eigenvalues --- 0.02439 0.02488 0.02519 0.02875 0.03912 Eigenvalues --- 0.04849 0.04893 0.05243 0.05543 0.05634 Eigenvalues --- 0.05708 0.05836 0.05986 0.06457 0.06544 Eigenvalues --- 0.06919 0.08233 0.08319 0.09424 0.12553 Eigenvalues --- 0.14829 0.15209 0.15915 0.15964 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16013 Eigenvalues --- 0.16032 0.16077 0.16144 0.17085 0.17290 Eigenvalues --- 0.17762 0.19025 0.20098 0.22022 0.22252 Eigenvalues --- 0.22699 0.22984 0.23430 0.24055 0.24161 Eigenvalues --- 0.24406 0.24630 0.24855 0.24967 0.25016 Eigenvalues --- 0.25141 0.25450 0.25863 0.26643 0.26865 Eigenvalues --- 0.27826 0.28778 0.29311 0.30443 0.31043 Eigenvalues --- 0.32095 0.33077 0.33728 0.34462 0.34481 Eigenvalues --- 0.34495 0.34547 0.34774 0.35257 0.35364 Eigenvalues --- 0.35401 0.35418 0.35442 0.35481 0.35530 Eigenvalues --- 0.35611 0.35696 0.35831 0.35888 0.36038 Eigenvalues --- 0.36377 0.41487 0.41757 0.42423 0.42508 Eigenvalues --- 0.42969 0.44513 0.44974 0.45521 0.46362 Eigenvalues --- 0.46734 0.47447 0.47596 0.47646 0.48220 Eigenvalues --- 0.48916 0.49142 0.50061 0.50431 0.52198 Eigenvalues --- 0.53581 0.54044 0.56028 0.57167 0.61635 Eigenvalues --- 0.64896 0.65768 1.26862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-7.59014357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61779 0.38221 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 -0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 -0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 -0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 -0.00000 0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 -0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 -0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 -0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 0.00000 2.50038 R13 2.49726 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0.00000 -0.00000 -3.14015 D97 3.14082 -0.00000 0.00000 -0.00000 0.00000 3.14082 D98 -0.00264 -0.00000 0.00000 -0.00000 0.00000 -0.00264 D99 -0.00135 -0.00000 0.00000 -0.00000 0.00000 -0.00135 D100 3.13837 0.00000 0.00000 -0.00000 0.00000 3.13837 D101 -3.13561 -0.00000 -0.00000 -0.00000 -0.00000 -3.13561 D102 0.01473 -0.00000 -0.00000 0.00000 -0.00000 0.01473 D103 0.00511 0.00000 -0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 -0.00000 -0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 0.00000 0.00000 -0.00000 0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 -0.00000 -0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D111 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 -0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D114 -3.13964 -0.00000 -0.00000 0.00000 -0.00000 -3.13964 D115 3.14037 0.00000 -0.00000 -0.00000 -0.00000 3.14036 D116 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 -0.00000 0.00000 -0.00106 D118 -3.14094 0.00000 0.00000 -0.00000 0.00000 -3.14094 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 -0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.796679D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726750 2.571930 2 9 0 -3.562986 -1.071719 1.753732 3 9 0 -7.004189 -1.083820 -1.411501 4 8 0 -0.860876 0.258425 -1.269409 5 7 0 -2.103435 2.031831 0.710584 6 7 0 1.541891 -1.033030 0.241346 7 7 0 -1.798954 2.729497 -0.403088 8 7 0 -3.482876 3.731121 0.711417 9 7 0 8.620899 0.986237 -1.665589 10 6 0 -1.547672 -0.221131 -0.144939 11 6 0 -0.889171 -1.576769 0.259133 12 6 0 -1.407270 0.798716 1.007977 13 6 0 -3.027265 -0.455956 -0.471874 14 6 0 -0.801487 -2.524477 -0.938164 15 6 0 0.471839 -1.400771 0.874599 16 6 0 -3.961825 -0.867174 0.477995 17 6 0 -3.505985 -0.269880 -1.770082 18 6 0 2.641010 -0.979586 1.066897 19 6 0 -5.299326 -1.084658 0.194707 20 6 0 -4.839761 -0.476107 -2.105837 21 6 0 -3.110404 2.639877 1.357017 22 6 0 2.392180 -1.322897 2.372481 23 6 0 -5.716756 -0.880292 -1.111860 24 6 0 3.933571 -0.568408 0.501219 25 6 0 -2.655844 3.736681 -0.357988 26 6 0 5.117447 -0.612699 1.250858 27 6 0 3.990422 -0.117245 -0.824686 28 6 0 6.322798 -0.213567 0.698919 29 6 0 5.191539 0.283502 -1.386922 30 6 0 6.367415 0.238946 -0.627056 31 6 0 7.609974 0.651030 -1.200507 32 1 0 -1.538715 -2.019644 1.021258 33 1 0 -0.345886 1.022464 1.144161 34 1 0 -1.815364 0.405585 1.939296 35 1 0 -0.137770 -2.106999 -1.696571 36 1 0 -1.789404 -2.680583 -1.379117 37 1 0 -0.406972 -3.493560 -0.621789 38 1 0 -1.036869 1.216796 -1.329814 39 1 0 -2.794837 0.038102 -2.528392 40 1 0 -5.988630 -1.401939 0.967908 41 1 0 -5.200512 -0.328863 -3.117463 42 1 0 -3.527674 2.261436 2.279964 43 1 0 3.074641 -1.355175 3.209618 44 1 0 -2.674807 4.499368 -1.124208 45 1 0 5.104018 -0.969942 2.275529 46 1 0 3.073660 -0.085971 -1.403045 47 1 0 7.234548 -0.252371 1.285451 48 1 0 5.227026 0.633184 -2.413319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429027 0.000000 3 F 8.732541 4.675545 0.000000 4 O 4.610898 4.267326 6.289842 0.000000 5 N 5.067350 3.584756 6.182873 2.934160 0.000000 6 N 2.560374 5.324339 8.704595 3.118257 4.785599 7 N 5.929282 4.713060 6.530908 2.781493 1.348967 8 N 7.147348 4.915293 6.331673 4.781023 2.188708 9 N 9.349954 12.820842 15.763663 9.517916 11.034074 10 C 3.857825 2.896540 5.667626 1.402176 2.473182 11 C 2.833109 3.104544 6.358260 2.388551 3.834089 12 C 3.665479 2.949880 6.381482 2.403529 1.446948 13 C 5.007371 2.370545 4.134372 2.416536 2.905297 14 C 3.915872 4.121006 6.385378 2.803175 5.017308 15 C 1.749067 4.142580 7.824175 3.020899 4.294379 16 C 5.218511 1.352190 3.587912 3.733132 3.451368 17 C 6.245476 3.614341 3.609503 2.743425 3.663158 18 C 2.536987 6.242580 9.959076 4.387961 5.630750 19 C 6.522257 2.333582 2.342320 4.862853 4.493590 20 C 7.387965 4.108672 2.352906 4.131667 4.659341 21 C 5.947345 3.760075 6.057407 4.198786 1.342230 22 C 1.712244 5.992491 10.132494 5.132866 5.850355 23 C 7.481952 3.589845 1.337420 4.990097 4.985765 24 C 3.978312 7.617118 11.115698 5.177403 6.576513 25 C 7.068727 5.329445 6.576870 4.018815 2.086508 26 C 4.705983 8.707095 12.419508 6.546064 7.708863 27 C 4.969022 8.038236 11.052606 4.886103 6.641587 28 C 6.079707 9.978867 13.521088 7.463395 8.720284 29 C 6.287104 9.399045 12.272162 6.053607 7.789276 30 C 6.764804 10.295575 13.459750 7.256803 8.761222 31 C 8.190138 11.684624 14.718288 8.480224 9.995459 32 H 2.772005 2.352180 6.055203 3.300942 4.102423 33 H 3.282739 3.886761 7.436453 2.583465 2.072629 34 H 3.387949 2.295876 6.353745 3.350894 2.058493 35 H 4.374425 4.970766 6.948085 2.510096 5.175727 36 H 4.787449 3.943195 5.453869 3.084147 5.164524 37 H 3.825906 4.633449 7.067798 3.834427 5.931539 38 H 5.200595 4.596393 6.395969 0.976267 2.442349 39 H 6.451726 4.489804 4.497199 2.318143 3.865741 40 H 6.925033 2.571052 2.606558 5.835774 5.191506 41 H 8.343610 5.192482 2.594902 4.753173 5.460651 42 H 5.848587 3.374624 6.074850 4.870515 2.131696 43 H 2.448293 6.801326 11.091040 6.176866 6.673039 44 H 8.005531 6.333120 7.070931 4.614870 3.127565 45 H 4.438825 8.683294 12.657640 7.046661 7.962856 46 H 4.892589 7.414986 10.127133 3.951840 5.979534 47 H 6.782688 10.838698 14.515733 8.504359 9.630471 48 H 7.110080 9.875998 12.391706 6.205765 8.090157 6 7 8 9 10 6 N 0.000000 7 N 5.072785 0.000000 8 N 6.940200 2.254099 0.000000 9 N 7.604353 10.639840 12.636688 0.000000 10 C 3.217731 2.972540 4.483152 10.352292 0.000000 11 C 2.491190 4.450862 5.924994 10.035685 1.560337 12 C 3.555358 2.423311 3.604869 10.380139 1.545644 13 C 4.660353 3.414761 4.374857 11.797652 1.533371 14 C 3.017794 5.374523 7.003104 10.081449 2.547823 15 C 1.296632 4.883451 6.480949 8.863269 2.551359 16 C 5.511297 4.288399 4.629060 12.897868 2.575568 17 C 5.487193 3.711993 4.708119 12.192213 2.545281 18 C 1.375665 5.969207 7.734281 6.862216 4.425930 19 C 6.841570 5.211309 5.172833 14.195843 3.864705 20 C 6.822383 4.735162 5.242025 13.547015 3.840310 21 C 6.031485 2.196793 1.321494 12.226779 3.589341 22 C 2.312736 6.456879 7.925813 7.773998 4.803512 23 C 7.385287 5.374208 5.438722 14.469240 4.330207 24 C 2.450213 6.675013 8.575186 5.392867 5.530113 25 C 6.382032 1.323146 1.351902 11.680740 4.115545 26 C 3.739036 7.857634 9.650146 4.830780 6.820952 27 C 2.823188 6.465181 8.545157 4.833850 5.580621 28 C 4.872163 8.708554 10.569388 3.508802 7.915583 29 C 4.207665 7.471132 9.567370 3.511695 6.871255 30 C 5.065346 8.540643 10.536367 2.591367 7.943092 31 C 6.460389 9.668704 11.670207 1.162168 9.259448 32 H 3.327432 4.964960 6.078409 10.930335 2.143535 33 H 2.933229 2.723848 4.167108 9.396767 2.156988 34 H 4.027879 3.299636 3.917584 11.056578 2.192821 35 H 2.780323 5.274878 7.146453 9.288883 2.819910 36 H 4.054362 5.497426 6.953282 11.040925 2.762342 37 H 3.255346 6.380587 7.964587 10.132154 3.498197 38 H 3.765669 1.930767 4.058498 9.666353 1.931964 39 H 5.256043 3.571038 4.960660 11.487490 2.702494 40 H 7.574479 6.041670 5.717770 15.035857 4.728090 41 H 7.565544 5.319023 5.839013 13.959543 4.710706 42 H 6.380435 3.225883 2.149958 12.836718 3.995459 43 H 3.356149 7.313557 8.666743 7.746666 5.822790 44 H 7.088914 2.102278 2.147719 11.841796 4.951011 45 H 4.102515 8.277189 9.913687 5.632716 7.117891 46 H 2.438700 5.715693 7.875869 5.656007 4.791431 47 H 5.840028 9.661618 11.448183 3.487801 8.897999 48 H 4.837741 7.602628 9.758257 3.493153 7.195272 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527557 0.000000 14 C 1.529497 3.898468 3.074133 0.000000 15 C 1.504035 2.895960 3.866445 2.483986 0.000000 16 C 3.161112 3.095452 1.394543 3.839257 4.483235 17 C 3.559970 3.641993 1.396117 3.617955 4.908802 18 C 3.670325 4.422036 5.896724 4.272909 2.218035 19 C 4.437994 4.399614 2.449868 4.856648 5.819667 20 C 4.734100 4.806558 2.440365 4.676209 6.160446 21 C 4.890739 2.532265 3.596656 6.104875 5.421441 22 C 3.911259 4.560585 6.181612 4.754332 2.436683 23 C 5.066585 5.087676 2.796964 5.185883 6.520401 24 C 4.932975 5.536282 7.029424 5.321542 3.579921 25 C 5.633358 3.472238 4.210597 6.555711 6.139632 26 C 6.163798 6.680046 8.326386 6.593974 4.726976 27 C 5.207235 5.773449 7.034709 5.363771 4.112838 28 C 7.352838 7.802191 9.426198 7.666537 5.972775 29 C 6.568495 7.038840 8.302581 6.633437 5.497892 30 C 7.532608 7.964446 9.421624 7.689373 6.300909 31 C 8.906688 9.284929 10.719477 8.994740 7.711610 32 H 1.094934 2.821455 2.624946 2.153531 2.108753 33 H 2.799007 1.093227 3.462238 4.138169 2.571654 34 H 2.758715 1.090159 2.832790 4.230010 3.102869 35 H 2.161141 4.167661 3.546127 1.090867 2.735197 36 H 2.170873 4.236716 2.702658 1.093063 3.439531 37 H 2.163939 4.698976 4.014406 1.093096 2.718687 38 H 3.217230 2.403592 2.737853 3.769074 3.739959 39 H 3.742949 3.874246 2.127765 3.615118 4.931721 40 H 5.151447 5.082651 3.426008 5.639117 6.461142 41 H 5.616613 5.716588 3.426120 5.377870 7.018627 42 H 5.077132 2.872910 3.899645 6.379138 5.602045 43 H 4.946338 5.438198 7.182982 5.796182 3.496994 44 H 6.482404 4.455074 5.010489 7.271749 6.979129 45 H 6.352354 6.865254 8.598266 6.900681 4.858529 46 H 4.548554 5.164730 6.182658 4.602086 3.699437 47 H 8.294707 8.709925 10.413187 8.642037 6.871816 48 H 7.030914 7.466361 8.549197 6.963468 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629998 6.807179 0.000000 19 C 1.384363 2.782145 7.988785 0.000000 20 C 2.756790 1.390762 8.141355 2.423641 0.000000 21 C 3.714432 4.289746 6.801724 4.473757 4.969043 22 C 6.646062 7.284094 1.372708 7.997419 8.548295 23 C 2.368036 2.386078 8.637656 1.386770 1.385813 24 C 7.901081 7.784274 1.469617 9.252397 9.152957 25 C 4.857976 4.332353 7.233958 5.526190 5.056882 26 C 9.115659 9.143696 2.510216 10.480809 10.508665 27 C 8.093058 7.557327 2.478433 9.395449 8.929852 28 C 10.307739 10.134304 3.778592 11.665625 11.512528 29 C 9.412015 8.723529 3.757901 10.697273 10.085674 30 C 10.446905 9.952359 4.270877 11.770304 11.326910 31 C 11.791049 11.168574 5.700055 13.099972 12.533394 32 H 2.737660 3.837108 4.307425 3.962269 4.801888 33 H 4.133947 4.488785 3.596627 5.466076 5.744833 34 H 2.891818 4.132062 4.747531 4.171619 5.127130 35 H 4.570482 3.837354 4.077921 5.591402 4.993599 36 H 3.384779 2.985129 5.339002 4.164547 3.833082 37 H 4.554603 4.616771 4.296734 5.514037 5.563905 38 H 4.020755 2.915575 4.908677 5.078325 4.234397 39 H 3.349589 1.084259 6.596228 3.866305 2.150506 40 H 2.152656 3.865446 8.640536 1.083350 3.409541 41 H 3.840761 2.165719 8.911890 3.398744 1.084071 42 H 3.636451 4.776076 7.073077 4.322428 5.333944 43 H 7.563845 8.323455 2.218187 8.904279 9.574161 44 H 5.746585 4.884028 7.942152 6.309435 5.514161 45 H 9.242900 9.538826 2.743591 10.610021 10.877453 46 H 7.324386 6.592440 2.662020 8.582370 7.954141 47 H 11.242274 11.166720 4.655878 12.608744 12.543517 48 H 9.749141 8.803111 4.626057 10.979839 10.132387 21 22 23 24 25 21 C 0.000000 22 C 6.856615 0.000000 23 C 5.027924 8.836933 0.000000 24 C 7.787366 2.539048 9.789184 0.000000 25 C 2.085868 7.650970 5.590523 7.917855 0.000000 26 C 8.848053 3.031419 11.092069 1.401956 9.051495 27 C 7.923590 3.772247 9.741356 1.401714 7.696974 28 C 9.877274 4.413749 12.193208 2.423510 9.865979 29 C 9.055603 4.954800 10.973649 2.423491 8.635078 30 C 9.976475 5.219106 12.145572 2.801503 9.681207 31 C 11.199239 6.624802 13.414714 4.230702 10.752587 32 H 4.928902 4.214641 4.827457 5.685283 6.023751 33 H 3.209967 3.808739 6.128324 4.610640 3.867730 34 H 2.647307 4.569324 5.117020 6.005580 4.132810 35 H 6.379169 4.855167 5.742107 4.875794 6.502393 36 H 6.126889 5.779571 4.328577 6.383525 6.555510 37 H 6.988796 4.638177 5.938279 5.353315 7.576504 38 H 3.680185 5.649372 5.132897 5.589715 3.148865 39 H 4.686706 7.264711 3.374555 7.403910 4.290625 40 H 4.977135 8.498061 2.161357 9.968081 6.266648 41 H 5.762200 9.422132 2.143135 9.827702 5.533416 42 H 1.081279 6.921031 5.115369 8.175704 3.145667 43 H 7.592585 1.080552 9.807617 2.948252 8.455369 44 H 3.131122 8.473485 6.180157 8.484988 1.081269 45 H 9.019489 2.736429 11.338942 2.163181 9.450036 46 H 7.300057 4.031005 8.831034 2.144391 6.966494 47 H 10.741892 5.077026 13.186268 3.407543 10.790426 48 H 9.367763 5.896311 11.124333 3.407547 8.717553 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807107 6.131720 8.072745 7.510002 8.386004 33 H 5.703784 4.896822 6.796864 6.133149 6.987097 34 H 7.040931 6.451364 8.255396 7.757275 8.577401 35 H 6.207864 4.664898 7.145796 5.849095 6.997482 36 H 7.674470 6.347005 8.729961 7.584156 8.696145 37 H 6.505795 5.547769 7.602134 6.796687 7.734594 38 H 6.919720 5.225751 7.767007 6.298203 7.501565 39 H 8.792640 6.997606 9.675234 8.071268 9.359609 40 H 11.137679 10.219848 12.371574 11.549117 12.566155 41 H 11.208170 9.474961 12.139389 10.552937 11.846581 42 H 9.168306 8.474594 10.278966 9.663485 10.509710 43 H 2.925930 4.318186 4.261150 5.319276 5.301288 44 H 9.617348 8.113452 10.319518 8.928714 10.008003 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871878 2.149926 3.399493 47 H 2.147825 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302478 3.269918 0.000000 34 H 9.937585 2.607885 1.781051 0.000000 35 H 8.238953 3.058901 4.231621 4.727255 0.000000 36 H 9.973959 2.502296 4.707784 4.531774 1.776983 37 H 9.043449 2.480500 4.849411 4.872993 1.774874 38 H 8.666298 4.031616 2.576000 3.457050 3.462731 39 H 10.507096 4.290941 4.522607 4.588534 3.514740 40 H 13.922598 4.492899 6.144050 4.650472 6.467544 41 H 12.990130 5.778972 6.599615 6.129393 5.550862 42 H 11.779401 4.885482 3.598454 2.547988 6.810837 43 H 6.636513 5.149125 4.649654 5.350340 5.912318 44 H 10.981450 6.956381 4.760066 5.184858 7.099876 45 H 4.581505 6.841124 5.911948 7.062788 6.674341 46 H 4.600254 5.557908 4.405699 5.942678 3.805784 47 H 2.671528 8.953390 7.688182 9.097325 8.165977 48 H 2.673887 8.037977 6.623032 8.282047 6.066578 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969673 4.804740 0.000000 39 H 3.118169 4.670083 2.432357 0.000000 40 H 4.977645 6.169029 6.054522 4.949559 0.000000 41 H 4.493117 6.262726 4.787554 2.503785 4.296845 42 H 6.390149 7.160931 4.508423 5.347948 4.604140 43 H 6.817046 5.601249 6.642739 8.325668 9.336504 44 H 7.238827 8.323605 3.674288 4.678571 7.084052 45 H 7.987615 6.718193 7.449216 9.299770 11.177805 46 H 5.511984 4.933236 4.312658 5.976710 9.459296 47 H 9.717399 8.516789 8.798546 10.733981 13.276851 48 H 7.828213 7.209822 6.383649 8.044729 11.889716 41 42 43 44 45 41 H 0.000000 42 H 6.216128 0.000000 43 H 10.467255 7.585162 0.000000 44 H 5.802074 4.162224 9.279755 0.000000 45 H 11.648120 9.216720 2.267003 10.098598 0.000000 46 H 8.453411 7.915332 4.784092 7.358529 4.293677 47 H 13.191749 11.096563 4.714173 11.250813 2.456485 48 H 10.495471 10.065926 6.340643 8.890902 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484919 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757723 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740632041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2774. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1619 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2794. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3051 2002. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000197 -0.000000876 -0.000000566 2 9 0.000000098 -0.000000848 -0.000000348 3 9 -0.000000194 0.000000111 -0.000000364 4 8 0.000000096 0.000000487 0.000000097 5 7 -0.000000316 -0.000000073 0.000000738 6 7 0.000000080 -0.000000050 -0.000000242 7 7 -0.000000268 0.000000207 0.000001217 8 7 -0.000000176 -0.000000405 0.000001547 9 7 -0.000000148 0.000001093 0.000000319 10 6 -0.000000151 -0.000000149 0.000000176 11 6 0.000000119 -0.000000119 -0.000000708 12 6 -0.000000046 -0.000000618 0.000000207 13 6 -0.000000004 0.000000001 0.000000100 14 6 0.000000045 0.000000429 -0.000000831 15 6 0.000000063 -0.000000307 -0.000000617 16 6 0.000000266 -0.000000421 -0.000000160 17 6 -0.000000030 0.000000515 -0.000000080 18 6 0.000000294 -0.000000261 -0.000000205 19 6 -0.000000355 -0.000000386 -0.000000625 20 6 -0.000000147 0.000000499 -0.000000136 21 6 -0.000000025 -0.000001028 0.000001219 22 6 0.000000068 -0.000000759 -0.000000654 23 6 0.000000491 0.000000081 0.000000195 24 6 -0.000000033 -0.000000019 -0.000000229 25 6 0.000000024 -0.000000252 0.000001208 26 6 0.000000022 -0.000000135 -0.000000424 27 6 -0.000000040 0.000000483 0.000000169 28 6 -0.000000095 0.000000123 -0.000000317 29 6 0.000000109 0.000000852 0.000000069 30 6 -0.000000043 0.000000536 0.000000200 31 6 0.000000001 0.000000978 0.000000058 32 1 0.000000138 -0.000000600 -0.000000677 33 1 -0.000000039 -0.000000421 0.000000446 34 1 -0.000000038 -0.000000856 0.000000298 35 1 0.000000103 0.000000614 -0.000000778 36 1 0.000000095 0.000000385 -0.000000976 37 1 0.000000229 0.000000176 -0.000001320 38 1 -0.000000055 0.000000494 0.000000503 39 1 -0.000000066 0.000000794 0.000000039 40 1 0.000000210 -0.000000710 -0.000000357 41 1 -0.000000007 0.000000885 0.000000009 42 1 -0.000000169 -0.000001050 0.000001043 43 1 0.000000087 -0.000001019 -0.000000575 44 1 -0.000000348 0.000000317 0.000001820 45 1 0.000000105 -0.000000593 -0.000000383 46 1 -0.000000042 0.000000751 -0.000000124 47 1 -0.000000003 -0.000000101 -0.000000156 48 1 -0.000000106 0.000001245 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001820 RMS 0.000000522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000067 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 22 DE= -2.00D-11 DEPred=-1.80D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 5.16D-05 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= -1 0 Eigenvalues --- 0.00103 0.00298 0.00363 0.00404 0.00521 Eigenvalues --- 0.00743 0.00957 0.01256 0.01372 0.01496 Eigenvalues --- 0.01800 0.01878 0.01974 0.02054 0.02074 Eigenvalues --- 0.02135 0.02144 0.02169 0.02172 0.02181 Eigenvalues --- 0.02185 0.02202 0.02211 0.02220 0.02238 Eigenvalues --- 0.02246 0.02269 0.02276 0.02287 0.02410 Eigenvalues --- 0.02438 0.02497 0.02519 0.02876 0.03913 Eigenvalues --- 0.04842 0.04893 0.05217 0.05544 0.05633 Eigenvalues --- 0.05707 0.05833 0.05969 0.06483 0.06559 Eigenvalues --- 0.06919 0.08167 0.08299 0.09425 0.12556 Eigenvalues --- 0.14903 0.15139 0.15930 0.15962 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16014 Eigenvalues --- 0.16042 0.16063 0.16135 0.17063 0.17231 Eigenvalues --- 0.17715 0.18952 0.20263 0.22017 0.22266 Eigenvalues --- 0.22688 0.23015 0.23420 0.24055 0.24142 Eigenvalues --- 0.24386 0.24641 0.24840 0.24963 0.25016 Eigenvalues --- 0.25149 0.25429 0.25865 0.26574 0.26863 Eigenvalues --- 0.27815 0.28762 0.29355 0.30705 0.31144 Eigenvalues --- 0.31994 0.33091 0.33616 0.34463 0.34475 Eigenvalues --- 0.34500 0.34534 0.34774 0.35246 0.35305 Eigenvalues --- 0.35396 0.35413 0.35456 0.35477 0.35531 Eigenvalues --- 0.35608 0.35621 0.35813 0.35883 0.36063 Eigenvalues --- 0.36260 0.41265 0.41715 0.42444 0.42595 Eigenvalues --- 0.43028 0.44533 0.44936 0.45479 0.46312 Eigenvalues --- 0.46746 0.47399 0.47546 0.47649 0.48004 Eigenvalues --- 0.48510 0.48971 0.49458 0.50666 0.52153 Eigenvalues --- 0.53545 0.54017 0.55941 0.57027 0.61439 Eigenvalues --- 0.65041 0.65427 1.26790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.73176020D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58950 0.41050 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 -0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 -0.00000 -0.00000 0.00000 -0.00000 2.55527 R4 2.52736 0.00000 -0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 -0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 -0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 -0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 -0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 -0.00000 0.00000 0.00000 2.49726 R14 2.55472 0.00000 -0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 -0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 -0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 0.00000 2.84221 R21 2.06913 0.00000 -0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 -0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 -0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 -0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 -0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 -0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 -0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 -0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 -0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 -0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 -0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 -0.00000 0.00000 0.00000 2.61807 R46 2.04922 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 -0.00000 0.00000 2.05018 R51 2.70080 0.00000 -0.00000 0.00000 0.00000 2.70080 A1 1.56185 0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 -0.00000 0.00000 0.00000 1.87241 A3 2.09652 -0.00000 -0.00000 0.00000 0.00000 2.09652 A4 1.90991 0.00000 0.00000 -0.00000 0.00000 1.90991 A5 2.27579 -0.00000 -0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 0.00000 -0.00000 0.00000 0.00000 1.95767 A7 1.79196 0.00000 -0.00000 0.00000 0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91958 0.00000 -0.00000 0.00000 0.00000 1.91958 A13 1.90645 -0.00000 -0.00000 0.00000 0.00000 1.90645 A14 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 -0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 0.00000 -0.00000 0.00000 0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 -0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 -0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94473 0.00000 -0.00000 0.00000 0.00000 1.94473 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 -0.00000 -0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 -0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 -0.00000 0.00000 0.00000 1.93100 A32 1.92138 0.00000 -0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 -0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 -0.00000 -0.00000 0.00000 0.00000 2.11082 A38 2.18967 0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 0.00000 0.00000 -0.00000 0.00000 2.04235 A41 2.15845 0.00000 -0.00000 0.00000 0.00000 2.15845 A42 2.13361 -0.00000 -0.00000 -0.00000 -0.00000 2.13361 A43 2.05250 0.00000 -0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 -0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 -0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 -0.00000 0.00000 0.00000 2.12242 A51 2.06803 -0.00000 -0.00000 0.00000 -0.00000 2.06803 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 0.00000 -0.00000 0.00000 0.00000 2.09248 A54 1.92864 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.356140D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726740 2.571932 2 9 0 -3.562985 -1.071721 1.753732 3 9 0 -7.004189 -1.083822 -1.411500 4 8 0 -0.860875 0.258426 -1.269408 5 7 0 -2.103438 2.031831 0.710584 6 7 0 1.541892 -1.033031 0.241346 7 7 0 -1.798957 2.729497 -0.403088 8 7 0 -3.482880 3.731119 0.711417 9 7 0 8.620902 0.986230 -1.665590 10 6 0 -1.547672 -0.221130 -0.144938 11 6 0 -0.889170 -1.576768 0.259133 12 6 0 -1.407272 0.798717 1.007977 13 6 0 -3.027265 -0.455956 -0.471874 14 6 0 -0.801486 -2.524475 -0.938165 15 6 0 0.471840 -1.400769 0.874599 16 6 0 -3.961824 -0.867176 0.477994 17 6 0 -3.505985 -0.269880 -1.770082 18 6 0 2.641011 -0.979584 1.066897 19 6 0 -5.299325 -1.084660 0.194706 20 6 0 -4.839761 -0.476107 -2.105837 21 6 0 -3.110407 2.639876 1.357017 22 6 0 2.392179 -1.322888 2.372483 23 6 0 -5.716756 -0.880293 -1.111860 24 6 0 3.933572 -0.568408 0.501219 25 6 0 -2.655849 3.736680 -0.357989 26 6 0 5.117449 -0.612707 1.250856 27 6 0 3.990423 -0.117241 -0.824684 28 6 0 6.322801 -0.213576 0.698917 29 6 0 5.191540 0.283505 -1.386921 30 6 0 6.367417 0.238943 -0.627056 31 6 0 7.609977 0.651024 -1.200507 32 1 0 -1.538714 -2.019644 1.021257 33 1 0 -0.345888 1.022466 1.144162 34 1 0 -1.815365 0.405586 1.939296 35 1 0 -0.137770 -2.106996 -1.696573 36 1 0 -1.789402 -2.680584 -1.379117 37 1 0 -0.406968 -3.493558 -0.621791 38 1 0 -1.036870 1.216798 -1.329813 39 1 0 -2.794838 0.038103 -2.528392 40 1 0 -5.988628 -1.401942 0.967908 41 1 0 -5.200513 -0.328862 -3.117463 42 1 0 -3.527677 2.261434 2.279964 43 1 0 3.074638 -1.355160 3.209621 44 1 0 -2.674813 4.499366 -1.124209 45 1 0 5.104021 -0.969954 2.275525 46 1 0 3.073660 -0.085961 -1.403042 47 1 0 7.234551 -0.252386 1.285448 48 1 0 5.227027 0.633191 -2.413316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429023 0.000000 3 F 8.732539 4.675545 0.000000 4 O 4.610895 4.267325 6.289843 0.000000 5 N 5.067343 3.584755 6.182871 2.934160 0.000000 6 N 2.560374 5.324339 8.704596 3.118258 4.785602 7 N 5.929276 4.713059 6.530906 2.781492 1.348967 8 N 7.147340 4.915294 6.331671 4.781022 2.188708 9 N 9.349954 12.820843 15.763665 9.517918 11.034081 10 C 3.857821 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104543 6.358260 2.388551 3.834089 12 C 3.665472 2.949879 6.381481 2.403528 1.446949 13 C 5.007368 2.370545 4.134372 2.416536 2.905296 14 C 3.915876 4.121005 6.385378 2.803175 5.017308 15 C 1.749067 4.142578 7.824175 3.020898 4.294379 16 C 5.218508 1.352190 3.587912 3.733132 3.451367 17 C 6.245474 3.614341 3.609503 2.743426 3.663156 18 C 2.536987 6.242579 9.959076 4.387961 5.630752 19 C 6.522255 2.333582 2.342320 4.862854 4.493589 20 C 7.387964 4.108671 2.352906 4.131668 4.659339 21 C 5.947338 3.760075 6.057405 4.198786 1.342230 22 C 1.712244 5.992488 10.132492 5.132863 5.850351 23 C 7.481950 3.589845 1.337420 4.990098 4.985763 24 C 3.978312 7.617118 11.115699 5.177403 6.576516 25 C 7.068720 5.329445 6.576867 4.018814 2.086508 26 C 4.705983 8.707095 12.419508 6.546065 7.708870 27 C 4.969022 8.038235 11.052607 4.886103 6.641588 28 C 6.079707 9.978868 13.521089 7.463397 8.720291 29 C 6.287104 9.399045 12.272163 6.053608 7.789279 30 C 6.764803 10.295576 13.459751 7.256804 8.761228 31 C 8.190138 11.684625 14.718290 8.480225 9.995465 32 H 2.772005 2.352180 6.055203 3.300942 4.102424 33 H 3.282732 3.886761 7.436453 2.583465 2.072629 34 H 3.387942 2.295875 6.353744 3.350894 2.058493 35 H 4.374429 4.970764 6.948083 2.510095 5.175726 36 H 4.787451 3.943193 5.453870 3.084149 5.164525 37 H 3.825912 4.633449 7.067800 3.834427 5.931539 38 H 5.200590 4.596393 6.395969 0.976267 2.442348 39 H 6.451725 4.489805 4.497199 2.318145 3.865740 40 H 6.925030 2.571052 2.606559 5.835774 5.191504 41 H 8.343609 5.192482 2.594902 4.753174 5.460649 42 H 5.848580 3.374625 6.074848 4.870515 2.131696 43 H 2.448292 6.801323 11.091039 6.176862 6.673033 44 H 8.005525 6.333120 7.070928 4.614869 3.127565 45 H 4.438825 8.683295 12.657640 7.046663 7.962864 46 H 4.892589 7.414985 10.127134 3.951839 5.979532 47 H 6.782687 10.838699 14.515734 8.504361 9.630480 48 H 7.110080 9.875997 12.391707 6.205766 8.090158 6 7 8 9 10 6 N 0.000000 7 N 5.072789 0.000000 8 N 6.940204 2.254099 0.000000 9 N 7.604353 10.639847 12.636697 0.000000 10 C 3.217733 2.972539 4.483152 10.352294 0.000000 11 C 2.491190 4.450861 5.924994 10.035685 1.560337 12 C 3.555361 2.423311 3.604869 10.380144 1.545644 13 C 4.660354 3.414760 4.374856 11.797654 1.533371 14 C 3.017793 5.374522 7.003103 10.081448 2.547823 15 C 1.296632 4.883452 6.480950 8.863269 2.551359 16 C 5.511298 4.288398 4.629059 12.897870 2.575567 17 C 5.487195 3.711991 4.708117 12.192215 2.545281 18 C 1.375665 5.969209 7.734282 6.862216 4.425931 19 C 6.841571 5.211308 5.172832 14.195845 3.864704 20 C 6.822384 4.735160 5.242023 13.547018 3.840310 21 C 6.031489 2.196793 1.321494 12.226786 3.589341 22 C 2.312736 6.456875 7.925808 7.773998 4.803509 23 C 7.385287 5.374206 5.438719 14.469242 4.330207 24 C 2.450213 6.675017 8.575190 5.392867 5.530114 25 C 6.382035 1.323146 1.351902 11.680749 4.115545 26 C 3.739036 7.857641 9.650154 4.830780 6.820954 27 C 2.823188 6.465182 8.545158 4.833850 5.580622 28 C 4.872162 8.708562 10.569396 3.508803 7.915585 29 C 4.207665 7.471135 9.567373 3.511695 6.871256 30 C 5.065346 8.540649 10.536373 2.591367 7.943094 31 C 6.460390 9.668711 11.670215 1.162168 9.259450 32 H 3.327432 4.964960 6.078409 10.930335 2.143535 33 H 2.933233 2.723848 4.167108 9.396772 2.156988 34 H 4.027882 3.299636 3.917584 11.056583 2.192822 35 H 2.780323 5.274876 7.146452 9.288883 2.819909 36 H 4.054362 5.497426 6.953282 11.040925 2.762343 37 H 3.255343 6.380586 7.964587 10.132149 3.498197 38 H 3.765671 1.930766 4.058497 9.666357 1.931964 39 H 5.256045 3.571036 4.960658 11.487493 2.702495 40 H 7.574479 6.041669 5.717769 15.035858 4.728090 41 H 7.565545 5.319020 5.839010 13.959545 4.710706 42 H 6.380439 3.225883 2.149958 12.836725 3.995459 43 H 3.356149 7.313551 8.666735 7.746665 5.822787 44 H 7.088918 2.102278 2.147719 11.841806 4.951010 45 H 4.102514 8.277198 9.913697 5.632717 7.117893 46 H 2.438702 5.715690 7.875866 5.656007 4.791431 47 H 5.840027 9.661628 11.448194 3.487801 8.898001 48 H 4.837741 7.602629 9.758257 3.493153 7.195273 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074133 0.000000 15 C 1.504035 2.895960 3.866445 2.483986 0.000000 16 C 3.161111 3.095451 1.394543 3.839256 4.483234 17 C 3.559971 3.641992 1.396117 3.617955 4.908802 18 C 3.670325 4.422037 5.896724 4.272909 2.218035 19 C 4.437994 4.399613 2.449868 4.856647 5.819667 20 C 4.734100 4.806558 2.440365 4.676209 6.160446 21 C 4.890739 2.532265 3.596655 6.104875 5.421441 22 C 3.911259 4.560581 6.181610 4.754335 2.436683 23 C 5.066585 5.087675 2.796963 5.185883 6.520401 24 C 4.932974 5.536285 7.029425 5.321541 3.579921 25 C 5.633358 3.472238 4.210596 6.555710 6.139632 26 C 6.163797 6.680051 8.326388 6.593972 4.726975 27 C 5.207235 5.773450 7.034710 5.363771 4.112838 28 C 7.352838 7.802197 9.426199 7.666535 5.972775 29 C 6.568496 7.038842 8.302582 6.633438 5.497892 30 C 7.532608 7.964450 9.421625 7.689372 6.300909 31 C 8.906689 9.284934 10.719479 8.994739 7.711610 32 H 1.094934 2.821455 2.624947 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138169 2.571654 34 H 2.758716 1.090160 2.832790 4.230011 3.102870 35 H 2.161141 4.167660 3.546125 1.090867 2.735198 36 H 2.170873 4.236717 2.702658 1.093063 3.439531 37 H 2.163939 4.698976 4.014407 1.093096 2.718686 38 H 3.217230 2.403591 2.737853 3.769074 3.739958 39 H 3.742950 3.874246 2.127765 3.615119 4.931722 40 H 5.151446 5.082650 3.426008 5.639117 6.461142 41 H 5.616613 5.716587 3.426120 5.377871 7.018627 42 H 5.077132 2.872910 3.899645 6.379138 5.602045 43 H 4.946338 5.438192 7.182979 5.796185 3.496994 44 H 6.482404 4.455074 5.010487 7.271747 6.979129 45 H 6.352353 6.865260 8.598268 6.900678 4.858528 46 H 4.548555 5.164729 6.182658 4.602088 3.699438 47 H 8.294706 8.709932 10.413189 8.642033 6.871815 48 H 7.030915 7.466362 8.549197 6.963469 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629998 6.807179 0.000000 19 C 1.384363 2.782145 7.988785 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714432 4.289745 6.801725 4.473756 4.969041 22 C 6.646060 7.284093 1.372708 7.997418 8.548294 23 C 2.368036 2.386078 8.637656 1.386769 1.385813 24 C 7.901081 7.784275 1.469617 9.252398 9.152958 25 C 4.857975 4.332350 7.233959 5.526188 5.056879 26 C 9.115660 9.143698 2.510216 10.480810 10.508666 27 C 8.093059 7.557328 2.478433 9.395449 8.929853 28 C 10.307740 10.134306 3.778592 11.665626 11.512530 29 C 9.412016 8.723531 3.757901 10.697274 10.085675 30 C 10.446906 9.952361 4.270877 11.770306 11.326912 31 C 11.791051 11.168576 5.700055 13.099973 12.533396 32 H 2.737659 3.837109 4.307425 3.962269 4.801889 33 H 4.133947 4.488785 3.596628 5.466076 5.744833 34 H 2.891817 4.132062 4.747532 4.171618 5.127129 35 H 4.570480 3.837352 4.077922 5.591401 4.993597 36 H 3.384778 2.985130 5.339002 4.164547 3.833083 37 H 4.554604 4.616772 4.296733 5.514038 5.563907 38 H 4.020755 2.915575 4.908677 5.078326 4.234398 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152656 3.865446 8.640535 1.083350 3.409541 41 H 3.840761 2.165719 8.911891 3.398744 1.084071 42 H 3.636451 4.776075 7.073078 4.322428 5.333943 43 H 7.563842 8.323453 2.218187 8.904276 9.574160 44 H 5.746584 4.884025 7.942154 6.309433 5.514157 45 H 9.242901 9.538828 2.743591 10.610022 10.877454 46 H 7.324386 6.592441 2.662020 8.582370 7.954141 47 H 11.242276 11.166722 4.655877 12.608745 12.543519 48 H 9.749141 8.803112 4.626057 10.979840 10.132389 21 22 23 24 25 21 C 0.000000 22 C 6.856611 0.000000 23 C 5.027922 8.836931 0.000000 24 C 7.787369 2.539048 9.789185 0.000000 25 C 2.085868 7.650966 5.590520 7.917859 0.000000 26 C 8.848060 3.031419 11.092070 1.401956 9.051503 27 C 7.923591 3.772246 9.741357 1.401714 7.696976 28 C 9.877281 4.413749 12.193209 2.423510 9.865988 29 C 9.055606 4.954799 10.973650 2.423491 8.635081 30 C 9.976481 5.219106 12.145574 2.801503 9.681214 31 C 11.199245 6.624802 13.414716 4.230702 10.752595 32 H 4.928903 4.214641 4.827457 5.685283 6.023751 33 H 3.209967 3.808735 6.128323 4.610644 3.867730 34 H 2.647307 4.569321 5.117019 6.005582 4.132810 35 H 6.379167 4.855171 5.742106 4.875794 6.502390 36 H 6.126889 5.779572 4.328577 6.383524 6.555509 37 H 6.988797 4.638179 5.938280 5.353311 7.576503 38 H 3.680185 5.649369 5.132897 5.589716 3.148864 39 H 4.686705 7.264710 3.374555 7.403912 4.290622 40 H 4.977134 8.498059 2.161357 9.968081 6.266646 41 H 5.762197 9.422131 2.143135 9.827703 5.533412 42 H 1.081279 6.921027 5.115368 8.175707 3.145668 43 H 7.592578 1.080552 9.807614 2.948252 8.455362 44 H 3.131122 8.473482 6.180154 8.484993 1.081269 45 H 9.019498 2.736430 11.338943 2.163181 9.450046 46 H 7.300055 4.031004 8.831034 2.144391 6.966491 47 H 10.741902 5.077026 13.186270 3.407542 10.790438 48 H 9.367763 5.896310 11.124334 3.407547 8.717554 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453296 1.429200 32 H 6.807106 6.131720 8.072744 7.510002 8.386004 33 H 5.703790 4.896823 6.796870 6.133152 6.987101 34 H 7.040936 6.451365 8.255401 7.757277 8.577404 35 H 6.207863 4.664900 7.145795 5.849096 6.997482 36 H 7.674468 6.347007 8.729959 7.584157 8.696145 37 H 6.505789 5.547768 7.602127 6.796684 7.734590 38 H 6.919723 5.225751 7.767011 6.298204 7.501568 39 H 8.792642 6.997608 9.675237 8.071271 9.359612 40 H 11.137679 10.219848 12.371574 11.549117 12.566156 41 H 11.208172 9.474962 12.139391 10.552939 11.846583 42 H 9.168312 8.474595 10.278973 9.663487 10.509716 43 H 2.925931 4.318185 4.261151 5.319275 5.301287 44 H 9.617357 8.113454 10.319528 8.928718 10.008011 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147825 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302483 3.269919 0.000000 34 H 9.937590 2.607886 1.781051 0.000000 35 H 8.238953 3.058901 4.231621 4.727255 0.000000 36 H 9.973958 2.502295 4.707785 4.531774 1.776983 37 H 9.043444 2.480500 4.849411 4.872995 1.774874 38 H 8.666301 4.031617 2.575999 3.457050 3.462730 39 H 10.507099 4.290942 4.522608 4.588535 3.514739 40 H 13.922599 4.492898 6.144049 4.650470 6.467542 41 H 12.990133 5.778972 6.599615 6.129392 5.550861 42 H 11.779407 4.885483 3.598454 2.547987 6.810837 43 H 6.636513 5.149125 4.649648 5.350335 5.912323 44 H 10.981460 6.956381 4.760066 5.184858 7.099874 45 H 4.581505 6.841123 5.911956 7.062794 6.674339 46 H 4.600254 5.557909 4.405697 5.942678 3.805788 47 H 2.671529 8.953389 7.688190 9.097331 8.165975 48 H 2.673887 8.037977 6.623032 8.282048 6.066580 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969674 4.804739 0.000000 39 H 3.118172 4.670084 2.432358 0.000000 40 H 4.977645 6.169030 6.054522 4.949560 0.000000 41 H 4.493119 6.262727 4.787555 2.503785 4.296845 42 H 6.390149 7.160932 4.508423 5.347947 4.604139 43 H 6.817048 5.601254 6.642734 8.325667 9.336501 44 H 7.238826 8.323604 3.674287 4.678568 7.084050 45 H 7.987612 6.718185 7.449220 9.299773 11.177805 46 H 5.511988 4.933238 4.312655 5.976711 9.459296 47 H 9.717396 8.516782 8.798550 10.733984 13.276851 48 H 7.828215 7.209821 6.383649 8.044731 11.889717 41 42 43 44 45 41 H 0.000000 42 H 6.216127 0.000000 43 H 10.467254 7.585155 0.000000 44 H 5.802070 4.162224 9.279749 0.000000 45 H 11.648121 9.216729 2.267005 10.098609 0.000000 46 H 8.453412 7.915330 4.784091 7.358527 4.293677 47 H 13.191751 11.096572 4.714173 11.250826 2.456485 48 H 10.495473 10.065927 6.340641 8.890904 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484919 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757726 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741873225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.22D-15 for 3319. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3200 643. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 5.07D-15 for 1448 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000284 -0.000000952 -0.000000553 2 9 0.000000067 -0.000000855 -0.000000365 3 9 -0.000000012 0.000000127 -0.000000306 4 8 0.000000011 0.000000405 0.000000054 5 7 -0.000000163 -0.000000118 0.000000611 6 7 0.000000390 -0.000000001 -0.000000434 7 7 -0.000000327 0.000000113 0.000001223 8 7 -0.000000398 -0.000000354 0.000001538 9 7 -0.000000068 0.000001129 0.000000285 10 6 -0.000000022 -0.000000038 0.000000166 11 6 0.000000044 -0.000000184 -0.000000755 12 6 -0.000000103 -0.000000445 0.000000297 13 6 0.000000094 -0.000000022 0.000000029 14 6 0.000000065 0.000000327 -0.000000900 15 6 -0.000000152 -0.000000257 -0.000000368 16 6 0.000000030 -0.000000481 -0.000000025 17 6 -0.000000084 0.000000511 -0.000000181 18 6 0.000000237 -0.000000228 -0.000000028 19 6 -0.000000142 -0.000000359 -0.000000549 20 6 -0.000000167 0.000000478 -0.000000062 21 6 0.000000007 -0.000001010 0.000001257 22 6 0.000000100 -0.000000735 -0.000000759 23 6 0.000000273 0.000000081 0.000000047 24 6 0.000000014 -0.000000052 -0.000000104 25 6 0.000000181 -0.000000281 0.000001336 26 6 -0.000000077 -0.000000131 -0.000000434 27 6 -0.000000088 0.000000448 0.000000127 28 6 -0.000000158 0.000000025 -0.000000001 29 6 -0.000000082 0.000000840 -0.000000036 30 6 0.000000005 0.000000552 0.000000178 31 6 0.000000081 0.000000996 0.000000017 32 1 0.000000136 -0.000000563 -0.000000661 33 1 -0.000000037 -0.000000452 0.000000439 34 1 -0.000000024 -0.000000870 0.000000259 35 1 0.000000133 0.000000658 -0.000000793 36 1 0.000000094 0.000000411 -0.000000964 37 1 0.000000212 0.000000178 -0.000001284 38 1 -0.000000084 0.000000521 0.000000517 39 1 -0.000000002 0.000000806 0.000000055 40 1 0.000000181 -0.000000711 -0.000000382 41 1 -0.000000014 0.000000884 -0.000000007 42 1 -0.000000173 -0.000001029 0.000001018 43 1 0.000000028 -0.000001052 -0.000000667 44 1 -0.000000346 0.000000317 0.000001813 45 1 0.000000114 -0.000000542 -0.000000450 46 1 -0.000000025 0.000000730 -0.000000128 47 1 0.000000046 -0.000000058 -0.000000170 48 1 -0.000000078 0.000001247 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001813 RMS 0.000000520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000064 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 23 DE= 5.46D-12 DEPred=-4.36D-12 R=-1.25D+00 Trust test=-1.25D+00 RLast= 2.53D-05 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 -1 0 Eigenvalues --- 0.00091 0.00299 0.00356 0.00385 0.00522 Eigenvalues --- 0.00743 0.00958 0.01284 0.01368 0.01496 Eigenvalues --- 0.01801 0.01882 0.01985 0.02057 0.02074 Eigenvalues --- 0.02136 0.02142 0.02171 0.02173 0.02181 Eigenvalues --- 0.02187 0.02204 0.02211 0.02222 0.02238 Eigenvalues --- 0.02247 0.02269 0.02276 0.02287 0.02410 Eigenvalues --- 0.02441 0.02491 0.02519 0.02877 0.03914 Eigenvalues --- 0.04842 0.04893 0.05248 0.05547 0.05634 Eigenvalues --- 0.05707 0.05867 0.05995 0.06496 0.06570 Eigenvalues --- 0.06931 0.08181 0.08345 0.09416 0.12576 Eigenvalues --- 0.14858 0.15104 0.15957 0.15965 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16012 Eigenvalues --- 0.16067 0.16070 0.16131 0.17046 0.17287 Eigenvalues --- 0.17759 0.18953 0.20221 0.22005 0.22245 Eigenvalues --- 0.22676 0.22961 0.23423 0.24086 0.24158 Eigenvalues --- 0.24365 0.24645 0.24835 0.24960 0.25019 Eigenvalues --- 0.25147 0.25443 0.25879 0.26599 0.26900 Eigenvalues --- 0.27786 0.28770 0.29354 0.30834 0.31206 Eigenvalues --- 0.32041 0.33078 0.33612 0.34463 0.34491 Eigenvalues --- 0.34503 0.34540 0.34773 0.35261 0.35283 Eigenvalues --- 0.35386 0.35410 0.35468 0.35477 0.35531 Eigenvalues --- 0.35591 0.35617 0.35819 0.35887 0.36049 Eigenvalues --- 0.36252 0.41352 0.41779 0.42434 0.42613 Eigenvalues --- 0.43144 0.44483 0.44973 0.45517 0.46255 Eigenvalues --- 0.46742 0.47279 0.47518 0.47649 0.48054 Eigenvalues --- 0.48568 0.48943 0.49429 0.50841 0.52097 Eigenvalues --- 0.53586 0.54098 0.55940 0.56953 0.61421 Eigenvalues --- 0.65127 0.65659 1.26782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.00051009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57526 0.42474 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 -0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 -0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 -0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 -0.00000 0.00000 0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 -0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 -0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 -0.00000 0.00000 0.00000 2.49726 R14 2.55472 0.00000 -0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 0.00000 2.92084 R18 2.89765 0.00000 0.00000 -0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 -0.00000 0.00000 0.00000 2.84221 R21 2.06913 0.00000 -0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 -0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 -0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 -0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 -0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 -0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 -0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 -0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 -0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 -0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 0.00000 -0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 -0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 -0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 0.00000 -0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.604660D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740238 -1.726745 2.571929 2 9 0 -3.562981 -1.071721 1.753734 3 9 0 -7.004193 -1.083822 -1.411490 4 8 0 -0.860878 0.258426 -1.269413 5 7 0 -2.103435 2.031831 0.710580 6 7 0 1.541893 -1.033031 0.241344 7 7 0 -1.798955 2.729497 -0.403092 8 7 0 -3.482876 3.731121 0.711415 9 7 0 8.620903 0.986234 -1.665583 10 6 0 -1.547673 -0.221131 -0.144941 11 6 0 -0.889170 -1.576768 0.259128 12 6 0 -1.407270 0.798717 1.007974 13 6 0 -3.027267 -0.455956 -0.471873 14 6 0 -0.801485 -2.524474 -0.938171 15 6 0 0.471839 -1.400770 0.874596 16 6 0 -3.961823 -0.867176 0.477997 17 6 0 -3.505990 -0.269881 -1.770081 18 6 0 2.641011 -0.979585 1.066897 19 6 0 -5.299325 -1.084660 0.194713 20 6 0 -4.839766 -0.476108 -2.105832 21 6 0 -3.110403 2.639878 1.357015 22 6 0 2.392178 -1.322892 2.372481 23 6 0 -5.716759 -0.880294 -1.111852 24 6 0 3.933572 -0.568409 0.501220 25 6 0 -2.655846 3.736680 -0.357992 26 6 0 5.117447 -0.612704 1.250859 27 6 0 3.990424 -0.117243 -0.824683 28 6 0 6.322800 -0.213572 0.698922 29 6 0 5.191542 0.283504 -1.386919 30 6 0 6.367418 0.238944 -0.627052 31 6 0 7.609978 0.651027 -1.200502 32 1 0 -1.538714 -2.019646 1.021252 33 1 0 -0.345886 1.022465 1.144157 34 1 0 -1.815363 0.405586 1.939294 35 1 0 -0.137769 -2.106993 -1.696578 36 1 0 -1.789401 -2.680582 -1.379123 37 1 0 -0.406967 -3.493557 -0.621799 38 1 0 -1.036872 1.216797 -1.329817 39 1 0 -2.794844 0.038102 -2.528393 40 1 0 -5.988626 -1.401942 0.967916 41 1 0 -5.200521 -0.328863 -3.117457 42 1 0 -3.527673 2.261437 2.279963 43 1 0 3.074636 -1.355168 3.209619 44 1 0 -2.674810 4.499366 -1.124212 45 1 0 5.104018 -0.969949 2.275529 46 1 0 3.073663 -0.085966 -1.403044 47 1 0 7.234549 -0.252380 1.285454 48 1 0 5.227030 0.633189 -2.413314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429017 0.000000 3 F 8.732536 4.675545 0.000000 4 O 4.610898 4.267325 6.289843 0.000000 5 N 5.067345 3.584757 6.182872 2.934159 0.000000 6 N 2.560374 5.324336 8.704597 3.118261 4.785601 7 N 5.929278 4.713061 6.530908 2.781491 1.348967 8 N 7.147342 4.915297 6.331673 4.781021 2.188708 9 N 9.349954 12.820840 15.763671 9.517922 11.034077 10 C 3.857822 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104543 6.358260 2.388551 3.834089 12 C 3.665474 2.949879 6.381481 2.403528 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905297 14 C 3.915876 4.121007 6.385381 2.803173 5.017307 15 C 1.749067 4.142576 7.824174 3.020900 4.294379 16 C 5.218504 1.352190 3.587912 3.733133 3.451368 17 C 6.245474 3.614341 3.609503 2.743427 3.663156 18 C 2.536987 6.242575 9.959077 4.387965 5.630751 19 C 6.522250 2.333582 2.342320 4.862854 4.493590 20 C 7.387962 4.108672 2.352906 4.131669 4.659340 21 C 5.947339 3.760077 6.057405 4.198785 1.342230 22 C 1.712244 5.992483 10.132490 5.132867 5.850352 23 C 7.481947 3.589845 1.337420 4.990099 4.985764 24 C 3.978311 7.617114 11.115701 5.177408 6.576515 25 C 7.068722 5.329447 6.576870 4.018813 2.086508 26 C 4.705983 8.707090 12.419509 6.546069 7.708866 27 C 4.969022 8.038233 11.052611 4.886108 6.641587 28 C 6.079707 9.978863 13.521091 7.463401 8.720287 29 C 6.287104 9.399043 12.272168 6.053613 7.789278 30 C 6.764803 10.295573 13.459756 7.256809 8.761225 31 C 8.190138 11.684622 14.718295 8.480230 9.995462 32 H 2.772005 2.352180 6.055201 3.300942 4.102426 33 H 3.282735 3.886760 7.436452 2.583465 2.072629 34 H 3.387943 2.295874 6.353742 3.350895 2.058493 35 H 4.374430 4.970766 6.948088 2.510092 5.175725 36 H 4.787451 3.943198 5.453873 3.084146 5.164525 37 H 3.825911 4.633452 7.067802 3.834425 5.931539 38 H 5.200593 4.596393 6.395971 0.976267 2.442347 39 H 6.451726 4.489805 4.497199 2.318145 3.865740 40 H 6.925024 2.571052 2.606559 5.835774 5.191505 41 H 8.343608 5.192482 2.594902 4.753175 5.460649 42 H 5.848581 3.374627 6.074848 4.870515 2.131697 43 H 2.448292 6.801317 11.091036 6.176867 6.673034 44 H 8.005527 6.333122 7.070932 4.614868 3.127565 45 H 4.438825 8.683289 12.657640 7.046666 7.962860 46 H 4.892589 7.414985 10.127140 3.951845 5.979533 47 H 6.782687 10.838693 14.515735 8.504364 9.630475 48 H 7.110080 9.875996 12.391714 6.205770 8.090157 6 7 8 9 10 6 N 0.000000 7 N 5.072788 0.000000 8 N 6.940202 2.254099 0.000000 9 N 7.604353 10.639845 12.636692 0.000000 10 C 3.217734 2.972539 4.483152 10.352295 0.000000 11 C 2.491191 4.450861 5.924995 10.035685 1.560337 12 C 3.555360 2.423311 3.604869 10.380141 1.545644 13 C 4.660355 3.414761 4.374857 11.797657 1.533371 14 C 3.017794 5.374520 7.003103 10.081448 2.547822 15 C 1.296632 4.883452 6.480949 8.863269 2.551359 16 C 5.511298 4.288399 4.629062 12.897871 2.575567 17 C 5.487198 3.711993 4.708117 12.192222 2.545282 18 C 1.375665 5.969209 7.734281 6.862216 4.425932 19 C 6.841571 5.211310 5.172835 14.195846 3.864704 20 C 6.822387 4.735162 5.242023 13.547025 3.840311 21 C 6.031487 2.196793 1.321494 12.226781 3.589341 22 C 2.312736 6.456877 7.925809 7.773998 4.803511 23 C 7.385289 5.374208 5.438721 14.469247 4.330207 24 C 2.450212 6.675016 8.575188 5.392867 5.530115 25 C 6.382034 1.323146 1.351902 11.680746 4.115545 26 C 3.739035 7.857639 9.650149 4.830780 6.820954 27 C 2.823188 6.465182 8.545157 4.833850 5.580624 28 C 4.872162 8.708559 10.569391 3.508803 7.915586 29 C 4.207665 7.471134 9.567371 3.511695 6.871258 30 C 5.065346 8.540648 10.536369 2.591367 7.943095 31 C 6.460389 9.668709 11.670210 1.162168 9.259451 32 H 3.327432 4.964962 6.078412 10.930335 2.143536 33 H 2.933231 2.723848 4.167108 9.396769 2.156988 34 H 4.027880 3.299636 3.917584 11.056579 2.192822 35 H 2.780324 5.274873 7.146450 9.288884 2.819908 36 H 4.054363 5.497425 6.953283 11.040926 2.762343 37 H 3.255343 6.380585 7.964587 10.132149 3.498196 38 H 3.765673 1.930765 4.058496 9.666360 1.931964 39 H 5.256050 3.571037 4.960658 11.487501 2.702495 40 H 7.574478 6.041671 5.717772 15.035858 4.728089 41 H 7.565549 5.319022 5.839010 13.959555 4.710706 42 H 6.380437 3.225883 2.149958 12.836719 3.995460 43 H 3.356148 7.313553 8.666737 7.746666 5.822788 44 H 7.088917 2.102278 2.147719 11.841804 4.951010 45 H 4.102514 8.277195 9.913691 5.632716 7.117893 46 H 2.438701 5.715693 7.875867 5.656007 4.791433 47 H 5.840027 9.661624 11.448187 3.487802 8.898001 48 H 4.837741 7.602629 9.758257 3.493153 7.195275 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074134 0.000000 15 C 1.504035 2.895960 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839258 4.483233 17 C 3.559971 3.641993 1.396117 3.617956 4.908803 18 C 3.670326 4.422037 5.896725 4.272909 2.218035 19 C 4.437994 4.399613 2.449868 4.856650 5.819665 20 C 4.734100 4.806557 2.440365 4.676211 6.160447 21 C 4.890740 2.532265 3.596656 6.104876 5.421441 22 C 3.911260 4.560582 6.181610 4.754334 2.436683 23 C 5.066585 5.087675 2.796963 5.185885 6.520400 24 C 4.932975 5.536283 7.029426 5.321542 3.579920 25 C 5.633358 3.472238 4.210597 6.555708 6.139632 26 C 6.163797 6.680048 8.326388 6.593973 4.726975 27 C 5.207235 5.773449 7.034713 5.363771 4.112837 28 C 7.352838 7.802193 9.426200 7.666536 5.972775 29 C 6.568496 7.038840 8.302585 6.633437 5.497892 30 C 7.532609 7.964448 9.421628 7.689372 6.300909 31 C 8.906689 9.284931 10.719482 8.994740 7.711610 32 H 1.094934 2.821458 2.624945 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138168 2.571654 34 H 2.758717 1.090160 2.832789 4.230012 3.102869 35 H 2.161141 4.167659 3.546127 1.090867 2.735198 36 H 2.170873 4.236717 2.702660 1.093063 3.439532 37 H 2.163939 4.698977 4.014407 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769072 3.739960 39 H 3.742950 3.874246 2.127765 3.615118 4.931725 40 H 5.151446 5.082649 3.426008 5.639120 6.461139 41 H 5.616613 5.716587 3.426120 5.377872 7.018628 42 H 5.077134 2.872910 3.899646 6.379140 5.602045 43 H 4.946338 5.438193 7.182979 5.796185 3.496994 44 H 6.482403 4.455074 5.010489 7.271746 6.979129 45 H 6.352354 6.865257 8.598267 6.900680 4.858529 46 H 4.548555 5.164729 6.182662 4.602086 3.699437 47 H 8.294707 8.709928 10.413189 8.642035 6.871815 48 H 7.030915 7.466361 8.549201 6.963467 6.128554 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629996 6.807182 0.000000 19 C 1.384363 2.782145 7.988784 0.000000 20 C 2.756790 1.390762 8.141359 2.423641 0.000000 21 C 3.714433 4.289744 6.801723 4.473758 4.969041 22 C 6.646057 7.284094 1.372708 7.997415 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901080 7.784279 1.469617 9.252397 9.152962 25 C 4.857978 4.332351 7.233959 5.526191 5.056880 26 C 9.115658 9.143701 2.510216 10.480808 10.508670 27 C 8.093059 7.557334 2.478432 9.395451 8.929859 28 C 10.307738 10.134310 3.778591 11.665625 11.512534 29 C 9.412017 8.723537 3.757900 10.697276 10.085682 30 C 10.446907 9.952366 4.270877 11.770307 11.326918 31 C 11.791051 11.168582 5.700056 13.099975 12.533403 32 H 2.737658 3.837107 4.307425 3.962267 4.801886 33 H 4.133946 4.488785 3.596627 5.466075 5.744833 34 H 2.891816 4.132061 4.747530 4.171617 5.127128 35 H 4.570483 3.837355 4.077923 5.591405 4.993601 36 H 3.384783 2.985130 5.339003 4.164551 3.833084 37 H 4.554606 4.616772 4.296733 5.514041 5.563907 38 H 4.020756 2.915577 4.908681 5.078327 4.234399 39 H 3.349589 1.084259 6.596235 3.866306 2.150506 40 H 2.152655 3.865446 8.640533 1.083350 3.409541 41 H 3.840761 2.165719 8.911895 3.398744 1.084071 42 H 3.636452 4.776075 7.073076 4.322428 5.333942 43 H 7.563839 8.323454 2.218186 8.904272 9.574160 44 H 5.746586 4.884027 7.942155 6.309437 5.514160 45 H 9.242898 9.538830 2.743591 10.610019 10.877456 46 H 7.324388 6.592448 2.662020 8.582374 7.954149 47 H 11.242273 11.166726 4.655877 12.608743 12.543523 48 H 9.749143 8.803119 4.626057 10.979843 10.132397 21 22 23 24 25 21 C 0.000000 22 C 6.856611 0.000000 23 C 5.027922 8.836929 0.000000 24 C 7.787367 2.539047 9.789186 0.000000 25 C 2.085868 7.650967 5.590523 7.917858 0.000000 26 C 8.848055 3.031419 11.092071 1.401956 9.051499 27 C 7.923589 3.772246 9.741361 1.401714 7.696976 28 C 9.877276 4.413749 12.193211 2.423510 9.865984 29 C 9.055604 4.954799 10.973655 2.423491 8.635081 30 C 9.976477 5.219106 12.145578 2.801503 9.681211 31 C 11.199241 6.624802 13.414720 4.230702 10.752592 32 H 4.928905 4.214640 4.827455 5.685283 6.023753 33 H 3.209967 3.808736 6.128323 4.610641 3.867730 34 H 2.647307 4.569320 5.117018 6.005579 4.132810 35 H 6.379167 4.855171 5.742110 4.875795 6.502388 36 H 6.126890 5.779572 4.328580 6.383525 6.555508 37 H 6.988798 4.638179 5.938282 5.353311 7.576502 38 H 3.680184 5.649372 5.132898 5.589720 3.148862 39 H 4.686705 7.264714 3.374555 7.403918 4.290622 40 H 4.977135 8.498054 2.161357 9.968079 6.266649 41 H 5.762197 9.422132 2.143135 9.827709 5.533413 42 H 1.081279 6.921026 5.115367 8.175704 3.145668 43 H 7.592578 1.080552 9.807612 2.948251 8.455365 44 H 3.131122 8.473484 6.180158 8.484992 1.081269 45 H 9.019492 2.736430 11.338942 2.163181 9.450042 46 H 7.300056 4.031004 8.831040 2.144392 6.966493 47 H 10.741895 5.077025 13.186271 3.407542 10.790433 48 H 9.367762 5.896311 11.124340 3.407547 8.717554 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453296 1.429200 32 H 6.807106 6.131720 8.072744 7.510002 8.386004 33 H 5.703786 4.896821 6.796866 6.133149 6.987098 34 H 7.040932 6.451363 8.255397 7.757275 8.577401 35 H 6.207865 4.664899 7.145797 5.849096 6.997483 36 H 7.674470 6.347007 8.729961 7.584157 8.696145 37 H 6.505791 5.547766 7.602128 6.796683 7.734590 38 H 6.919726 5.225756 7.767013 6.298208 7.501572 39 H 8.792648 6.997616 9.675243 8.071279 9.359620 40 H 11.137676 10.219848 12.371571 11.549118 12.566155 41 H 11.208176 9.474970 12.139397 10.552948 11.846591 42 H 9.168307 8.474593 10.278967 9.663485 10.509711 43 H 2.925931 4.318185 4.261151 5.319276 5.301287 44 H 9.617354 8.113455 10.319525 8.928718 10.008009 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302480 3.269921 0.000000 34 H 9.937586 2.607890 1.781051 0.000000 35 H 8.238954 3.058901 4.231619 4.727255 0.000000 36 H 9.973959 2.502295 4.707784 4.531776 1.776984 37 H 9.043444 2.480500 4.849411 4.872996 1.774874 38 H 8.666304 4.031617 2.575999 3.457050 3.462727 39 H 10.507107 4.290940 4.522608 4.588534 3.514740 40 H 13.922599 4.492896 6.144048 4.650468 6.467546 41 H 12.990142 5.778969 6.599615 6.129391 5.550864 42 H 11.779402 4.885487 3.598454 2.547988 6.810837 43 H 6.636513 5.149125 4.649650 5.350334 5.912323 44 H 10.981457 6.956383 4.760066 5.184858 7.099871 45 H 4.581505 6.841123 5.911952 7.062789 6.674342 46 H 4.600254 5.557909 4.405697 5.942678 3.805786 47 H 2.671529 8.953389 7.688185 9.097326 8.165977 48 H 2.673888 8.037977 6.623030 8.282047 6.066579 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969672 4.804738 0.000000 39 H 3.118169 4.670083 2.432360 0.000000 40 H 4.977650 6.169033 6.054522 4.949560 0.000000 41 H 4.493119 6.262728 4.787557 2.503785 4.296845 42 H 6.390152 7.160935 4.508422 5.347947 4.604140 43 H 6.817048 5.601253 6.642739 8.325670 9.336495 44 H 7.238825 8.323602 3.674286 4.678569 7.084054 45 H 7.987614 6.718188 7.449222 9.299777 11.177800 46 H 5.511987 4.933234 4.312661 5.976720 9.459298 47 H 9.717398 8.516784 8.798552 10.733990 13.276848 48 H 7.828214 7.209818 6.383653 8.044740 11.889719 41 42 43 44 45 41 H 0.000000 42 H 6.216126 0.000000 43 H 10.467254 7.585155 0.000000 44 H 5.802072 4.162224 9.279752 0.000000 45 H 11.648125 9.216722 2.267004 10.098605 0.000000 46 H 8.453421 7.915331 4.784091 7.358530 4.293677 47 H 13.191756 11.096564 4.714173 11.250821 2.456484 48 H 10.495483 10.065926 6.340642 8.890905 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484919 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757727 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740823752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 72. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3487 3322. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1118. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3153 597. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000107 -0.000000934 -0.000000643 2 9 0.000000069 -0.000000876 -0.000000324 3 9 -0.000000041 0.000000117 -0.000000299 4 8 -0.000000022 0.000000443 0.000000142 5 7 -0.000000139 -0.000000388 0.000000880 6 7 -0.000000150 -0.000000121 -0.000000327 7 7 -0.000000198 0.000000053 0.000001098 8 7 -0.000000240 -0.000000556 0.000001493 9 7 -0.000000115 0.000001110 0.000000286 10 6 -0.000000030 -0.000000072 0.000000056 11 6 0.000000149 -0.000000186 -0.000000507 12 6 -0.000000008 -0.000000535 0.000000299 13 6 -0.000000028 -0.000000001 -0.000000110 14 6 0.000000126 0.000000325 -0.000000934 15 6 0.000000125 -0.000000230 -0.000000610 16 6 0.000000154 -0.000000396 -0.000000219 17 6 -0.000000018 0.000000484 0.000000001 18 6 0.000000104 -0.000000240 -0.000000409 19 6 -0.000000039 -0.000000393 -0.000000357 20 6 0.000000004 0.000000525 -0.000000082 21 6 -0.000000116 -0.000000680 0.000001082 22 6 0.000000057 -0.000000763 -0.000000437 23 6 0.000000124 0.000000085 -0.000000129 24 6 0.000000036 0.000000034 -0.000000285 25 6 -0.000000180 0.000000022 0.000001529 26 6 0.000000179 -0.000000152 -0.000000296 27 6 0.000000044 0.000000600 -0.000000164 28 6 0.000000015 0.000000163 -0.000000374 29 6 0.000000156 0.000000827 0.000000193 30 6 0.000000061 0.000000627 -0.000000009 31 6 -0.000000344 0.000000831 0.000000274 32 1 0.000000176 -0.000000505 -0.000000707 33 1 -0.000000043 -0.000000441 0.000000443 34 1 -0.000000011 -0.000000837 0.000000223 35 1 0.000000071 0.000000613 -0.000000747 36 1 0.000000141 0.000000414 -0.000000951 37 1 0.000000184 0.000000216 -0.000001303 38 1 -0.000000082 0.000000466 0.000000505 39 1 -0.000000051 0.000000798 0.000000118 40 1 0.000000115 -0.000000729 -0.000000374 41 1 -0.000000038 0.000000880 0.000000004 42 1 -0.000000108 -0.000001053 0.000000942 43 1 0.000000188 -0.000001038 -0.000000468 44 1 -0.000000304 0.000000269 0.000001812 45 1 0.000000079 -0.000000600 -0.000000360 46 1 -0.000000023 0.000000717 -0.000000041 47 1 -0.000000017 -0.000000092 -0.000000168 48 1 -0.000000119 0.000001200 0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001812 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000040 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 24 DE= 2.86D-11 DEPred=-2.60D-12 R=-1.10D+01 Trust test=-1.10D+01 RLast= 1.40D-05 DXMaxT set to 6.31D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 -1 0 Eigenvalues --- 0.00104 0.00296 0.00341 0.00376 0.00527 Eigenvalues --- 0.00734 0.00958 0.01280 0.01367 0.01496 Eigenvalues --- 0.01800 0.01877 0.01982 0.02055 0.02074 Eigenvalues --- 0.02135 0.02144 0.02169 0.02172 0.02181 Eigenvalues --- 0.02184 0.02203 0.02211 0.02219 0.02238 Eigenvalues --- 0.02247 0.02269 0.02277 0.02287 0.02407 Eigenvalues --- 0.02439 0.02495 0.02520 0.02877 0.03911 Eigenvalues --- 0.04858 0.04894 0.05231 0.05548 0.05634 Eigenvalues --- 0.05706 0.05863 0.05987 0.06505 0.06567 Eigenvalues --- 0.06939 0.08148 0.08311 0.09411 0.12592 Eigenvalues --- 0.14741 0.15094 0.15961 0.15963 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16015 Eigenvalues --- 0.16040 0.16085 0.16139 0.17027 0.17274 Eigenvalues --- 0.17743 0.18912 0.20215 0.21994 0.22237 Eigenvalues --- 0.22659 0.22967 0.23395 0.24066 0.24178 Eigenvalues --- 0.24340 0.24649 0.24808 0.24944 0.25013 Eigenvalues --- 0.25121 0.25423 0.25877 0.26569 0.26893 Eigenvalues --- 0.27778 0.28785 0.29347 0.30820 0.31254 Eigenvalues --- 0.32103 0.33084 0.33588 0.34458 0.34484 Eigenvalues --- 0.34504 0.34527 0.34774 0.35187 0.35277 Eigenvalues --- 0.35399 0.35412 0.35458 0.35477 0.35537 Eigenvalues --- 0.35575 0.35619 0.35798 0.35876 0.36054 Eigenvalues --- 0.36224 0.41134 0.41758 0.42444 0.42631 Eigenvalues --- 0.43128 0.44420 0.44992 0.45497 0.46289 Eigenvalues --- 0.46749 0.47144 0.47538 0.47665 0.47720 Eigenvalues --- 0.48476 0.48950 0.49500 0.50970 0.52114 Eigenvalues --- 0.53610 0.54105 0.55972 0.56881 0.61193 Eigenvalues --- 0.65235 0.66049 1.26797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.44625441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03997447D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 -0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -3.13561 D102 0.01473 -0.00000 0.00000 0.00001 0.00001 0.01473 D103 0.00511 -0.00000 0.00000 0.00000 0.00000 0.00511 D104 -3.12773 0.00000 0.00000 0.00001 0.00001 -3.12773 D105 3.13649 0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13048 D112 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14036 0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 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 0.000024 0.000004 NO Predicted change in Energy=-6.015086D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726717 2.571942 2 9 0 -3.562988 -1.071723 1.753731 3 9 0 -7.004184 -1.083834 -1.411510 4 8 0 -0.860874 0.258430 -1.269402 5 7 0 -2.103447 2.031834 0.710582 6 7 0 1.541895 -1.033028 0.241350 7 7 0 -1.798962 2.729500 -0.403089 8 7 0 -3.482895 3.731117 0.711404 9 7 0 8.620905 0.986214 -1.665599 10 6 0 -1.547673 -0.221128 -0.144934 11 6 0 -0.889168 -1.576763 0.259141 12 6 0 -1.407279 0.798722 1.007981 13 6 0 -3.027264 -0.455958 -0.471873 14 6 0 -0.801482 -2.524473 -0.938155 15 6 0 0.471841 -1.400759 0.874606 16 6 0 -3.961824 -0.867180 0.477993 17 6 0 -3.505981 -0.269882 -1.770083 18 6 0 2.641014 -0.979576 1.066901 19 6 0 -5.299324 -1.084667 0.194702 20 6 0 -4.839756 -0.476113 -2.105840 21 6 0 -3.110423 2.639876 1.357008 22 6 0 2.392181 -1.322868 2.372489 23 6 0 -5.716752 -0.880302 -1.111865 24 6 0 3.933576 -0.568407 0.501219 25 6 0 -2.655857 3.736680 -0.357995 26 6 0 5.117459 -0.612744 1.250842 27 6 0 3.990419 -0.117208 -0.824673 28 6 0 6.322811 -0.213617 0.698901 29 6 0 5.191537 0.283534 -1.386912 30 6 0 6.367421 0.238935 -0.627061 31 6 0 7.609981 0.651012 -1.200514 32 1 0 -1.538710 -2.019639 1.021267 33 1 0 -0.345897 1.022474 1.144169 34 1 0 -1.815376 0.405591 1.939299 35 1 0 -0.137769 -2.106994 -1.696565 36 1 0 -1.789399 -2.680586 -1.379105 37 1 0 -0.406960 -3.493554 -0.621779 38 1 0 -1.036868 1.216801 -1.329807 39 1 0 -2.794833 0.038103 -2.528391 40 1 0 -5.988628 -1.401952 0.967902 41 1 0 -5.200506 -0.328869 -3.117467 42 1 0 -3.527699 2.261433 2.279952 43 1 0 3.074640 -1.355131 3.209628 44 1 0 -2.674818 4.499366 -1.124216 45 1 0 5.104036 -0.970021 2.275501 46 1 0 3.073651 -0.085901 -1.403022 47 1 0 7.234567 -0.252458 1.285421 48 1 0 5.227018 0.633246 -2.413298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429025 0.000000 3 F 8.732543 4.675545 0.000000 4 O 4.610889 4.267325 6.289843 0.000000 5 N 5.067339 3.584758 6.182869 2.934159 0.000000 6 N 2.560374 5.324343 8.704596 3.118258 4.785611 7 N 5.929268 4.713063 6.530908 2.781492 1.348967 8 N 7.147337 4.915296 6.331665 4.781020 2.188708 9 N 9.349953 12.820850 15.763663 9.517919 11.034097 10 C 3.857818 2.896539 5.667626 1.402176 2.473181 11 C 2.833109 3.104542 6.358260 2.388551 3.834089 12 C 3.665468 2.949880 6.381480 2.403528 1.446949 13 C 5.007368 2.370545 4.134372 2.416536 2.905295 14 C 3.915879 4.121001 6.385375 2.803176 5.017307 15 C 1.749067 4.142581 7.824176 3.020896 4.294381 16 C 5.218510 1.352190 3.587912 3.733132 3.451368 17 C 6.245474 3.614341 3.609503 2.743426 3.663153 18 C 2.536987 6.242585 9.959077 4.387959 5.630760 19 C 6.522258 2.333582 2.342320 4.862854 4.493589 20 C 7.387965 4.108671 2.352906 4.131668 4.659336 21 C 5.947336 3.760076 6.057398 4.198784 1.342230 22 C 1.712244 5.992493 10.132495 5.132859 5.850353 23 C 7.481953 3.589845 1.337420 4.990098 4.985762 24 C 3.978311 7.617124 11.115699 5.177403 6.576529 25 C 7.068714 5.329449 6.576868 4.018812 2.086508 26 C 4.705983 8.707108 12.419512 6.546071 7.708901 27 C 4.969021 8.038235 11.052603 4.886096 6.641580 28 C 6.079707 9.978880 13.521091 7.463403 8.720322 29 C 6.287103 9.399046 12.272159 6.053603 7.789276 30 C 6.764803 10.295582 13.459751 7.256806 8.761243 31 C 8.190137 11.684632 14.718288 8.480227 9.995481 32 H 2.772006 2.352180 6.055207 3.300943 4.102424 33 H 3.282724 3.886760 7.436452 2.583465 2.072629 34 H 3.387942 2.295875 6.353742 3.350894 2.058493 35 H 4.374433 4.970760 6.948077 2.510095 5.175726 36 H 4.787454 3.943186 5.453866 3.084154 5.164524 37 H 3.825917 4.633446 7.067799 3.834427 5.931539 38 H 5.200583 4.596394 6.395971 0.976267 2.442347 39 H 6.451724 4.489805 4.497199 2.318145 3.865737 40 H 6.925034 2.571052 2.606559 5.835774 5.191505 41 H 8.343610 5.192482 2.594902 4.753174 5.460645 42 H 5.848582 3.374624 6.074838 4.870513 2.131697 43 H 2.448293 6.801328 11.091042 6.176857 6.673031 44 H 8.005518 6.333124 7.070931 4.614869 3.127565 45 H 4.438826 8.683311 12.657646 7.046672 7.962909 46 H 4.892588 7.414980 10.127127 3.951823 5.979504 47 H 6.782687 10.838714 14.515738 8.504369 9.630521 48 H 7.110078 9.875995 12.391701 6.205757 8.090142 6 7 8 9 10 6 N 0.000000 7 N 5.072794 0.000000 8 N 6.940212 2.254099 0.000000 9 N 7.604353 10.639860 12.636718 0.000000 10 C 3.217736 2.972540 4.483150 10.352298 0.000000 11 C 2.491190 4.450862 5.924994 10.035685 1.560337 12 C 3.555370 2.423311 3.604869 10.380158 1.545644 13 C 4.660355 3.414762 4.374853 11.797656 1.533370 14 C 3.017790 5.374522 7.003101 10.081443 2.547822 15 C 1.296632 4.883451 6.480951 8.863268 2.551358 16 C 5.511300 4.288401 4.629059 12.897873 2.575567 17 C 5.487195 3.711992 4.708110 12.192214 2.545282 18 C 1.375665 5.969212 7.734292 6.862215 4.425933 19 C 6.841573 5.211311 5.172830 14.195847 3.864704 20 C 6.822384 4.735161 5.242015 13.547015 3.840310 21 C 6.031499 2.196793 1.321494 12.226807 3.589339 22 C 2.312736 6.456872 7.925812 7.773997 4.803509 23 C 7.385288 5.374209 5.438714 14.469241 4.330207 24 C 2.450212 6.675024 8.575204 5.392867 5.530118 25 C 6.382041 1.323146 1.351902 11.680764 4.115545 26 C 3.739034 7.857669 9.650193 4.830780 6.820963 27 C 2.823190 6.465169 8.545149 4.833850 5.580619 28 C 4.872160 8.708589 10.569435 3.508803 7.915594 29 C 4.207666 7.471126 9.567368 3.511694 6.871255 30 C 5.065346 8.540661 10.536392 2.591367 7.943098 31 C 6.460389 9.668723 11.670235 1.162168 9.259455 32 H 3.327432 4.964961 6.078410 10.930334 2.143536 33 H 2.933245 2.723847 4.167109 9.396790 2.156988 34 H 4.027893 3.299636 3.917584 11.056599 2.192822 35 H 2.780321 5.274876 7.146448 9.288878 2.819908 36 H 4.054360 5.497429 6.953279 11.040921 2.762344 37 H 3.255336 6.380587 7.964586 10.132139 3.498197 38 H 3.765672 1.930765 4.058495 9.666360 1.931964 39 H 5.256044 3.571035 4.960650 11.487490 2.702495 40 H 7.574480 6.041673 5.717769 15.035861 4.728089 41 H 7.565544 5.319020 5.839001 13.959540 4.710706 42 H 6.380451 3.225883 2.149958 12.836750 3.995457 43 H 3.356148 7.313544 8.666736 7.746664 5.822785 44 H 7.088922 2.102278 2.147719 11.841820 4.951011 45 H 4.102510 8.277239 9.913753 5.632717 7.117905 46 H 2.438706 5.715655 7.875832 5.656006 4.791420 47 H 5.840025 9.661666 11.448247 3.487802 8.898013 48 H 4.837743 7.602606 9.758236 3.493152 7.195267 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074131 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839252 4.483235 17 C 3.559972 3.641991 1.396117 3.617955 4.908802 18 C 3.670325 4.422046 5.896726 4.272907 2.218035 19 C 4.437994 4.399613 2.449868 4.856643 5.819668 20 C 4.734101 4.806556 2.440365 4.676208 6.160446 21 C 4.890739 2.532265 3.596652 6.104873 5.421444 22 C 3.911260 4.560584 6.181611 4.754335 2.436683 23 C 5.066585 5.087674 2.796963 5.185880 6.520402 24 C 4.932974 5.536297 7.029427 5.321537 3.579920 25 C 5.633358 3.472238 4.210596 6.555709 6.139632 26 C 6.163795 6.680077 8.326395 6.593958 4.726974 27 C 5.207237 5.773447 7.034707 5.363778 4.112838 28 C 7.352836 7.802221 9.426206 7.666522 5.972774 29 C 6.568497 7.038842 8.302580 6.633442 5.497893 30 C 7.532608 7.964464 9.421628 7.689367 6.300909 31 C 8.906688 9.284947 10.719481 8.994734 7.711609 32 H 1.094934 2.821455 2.624949 2.153531 2.108753 33 H 2.799009 1.093227 3.462237 4.138171 2.571656 34 H 2.758717 1.090160 2.832788 4.230011 3.102875 35 H 2.161141 4.167662 3.546121 1.090867 2.735199 36 H 2.170873 4.236717 2.702656 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718686 38 H 3.217230 2.403591 2.737855 3.769075 3.739955 39 H 3.742952 3.874244 2.127765 3.615120 4.931722 40 H 5.151446 5.082649 3.426008 5.639112 6.461143 41 H 5.616614 5.716585 3.426120 5.377870 7.018627 42 H 5.077132 2.872910 3.899639 6.379135 5.602050 43 H 4.946339 5.438192 7.182980 5.796187 3.496994 44 H 6.482404 4.455074 5.010489 7.271748 6.979128 45 H 6.352349 6.865296 8.598277 6.900656 4.858525 46 H 4.548559 5.164710 6.182649 4.602108 3.699440 47 H 8.294703 8.709964 10.413197 8.642016 6.871814 48 H 7.030917 7.466354 8.549192 6.963480 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630001 6.807179 0.000000 19 C 1.384363 2.782145 7.988788 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714429 4.289738 6.801736 4.473753 4.969034 22 C 6.646063 7.284092 1.372708 7.997421 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901085 7.784275 1.469617 9.252400 9.152957 25 C 4.857978 4.332349 7.233964 5.526191 5.056877 26 C 9.115669 9.143701 2.510216 10.480817 10.508668 27 C 8.093057 7.557323 2.478432 9.395447 8.929848 28 C 10.307748 10.134309 3.778591 11.665632 11.512532 29 C 9.412015 8.723526 3.757900 10.697272 10.085670 30 C 10.446910 9.952360 4.270877 11.770308 11.326910 31 C 11.791054 11.168575 5.700055 13.099976 12.533394 32 H 2.737661 3.837113 4.307424 3.962272 4.801892 33 H 4.133946 4.488784 3.596638 5.466075 5.744832 34 H 2.891816 4.132060 4.747544 4.171617 5.127127 35 H 4.570475 3.837348 4.077921 5.591395 4.993592 36 H 3.384773 2.985132 5.339001 4.164541 3.833083 37 H 4.554602 4.616773 4.296727 5.514037 5.563907 38 H 4.020756 2.915577 4.908676 5.078328 4.234400 39 H 3.349589 1.084259 6.596228 3.866306 2.150506 40 H 2.152655 3.865446 8.640539 1.083350 3.409542 41 H 3.840761 2.165719 8.911890 3.398744 1.084071 42 H 3.636446 4.776066 7.073093 4.322420 5.333932 43 H 7.563845 8.323452 2.218186 8.904280 9.574160 44 H 5.746587 4.884025 7.942158 6.309438 5.514158 45 H 9.242913 9.538833 2.743590 10.610032 10.877458 46 H 7.324379 6.592431 2.662020 8.582364 7.954133 47 H 11.242286 11.166727 4.655877 12.608754 12.543522 48 H 9.749137 8.803104 4.626057 10.979835 10.132381 21 22 23 24 25 21 C 0.000000 22 C 6.856617 0.000000 23 C 5.027916 8.836933 0.000000 24 C 7.787385 2.539047 9.789185 0.000000 25 C 2.085868 7.650964 5.590521 7.917869 0.000000 26 C 8.848099 3.031420 11.092074 1.401956 9.051535 27 C 7.923585 3.772245 9.741353 1.401714 7.696962 28 C 9.877319 4.413750 12.193212 2.423510 9.866020 29 C 9.055605 4.954798 10.973647 2.423491 8.635072 30 C 9.976501 5.219105 12.145574 2.801503 9.681227 31 C 11.199266 6.624801 13.414715 4.230701 10.752609 32 H 4.928902 4.214641 4.827460 5.685282 6.023752 33 H 3.209968 3.808736 6.128323 4.610658 3.867729 34 H 2.647307 4.569328 5.117017 6.005597 4.132810 35 H 6.379165 4.855172 5.742099 4.875791 6.502389 36 H 6.126885 5.779573 4.328573 6.383521 6.555510 37 H 6.988796 4.638180 5.938279 5.353303 7.576503 38 H 3.680183 5.649363 5.132899 5.589717 3.148862 39 H 4.686698 7.264708 3.374555 7.403910 4.290618 40 H 4.977131 8.498063 2.161357 9.968084 6.266650 41 H 5.762189 9.422131 2.143135 9.827701 5.533409 42 H 1.081279 6.921037 5.115357 8.175726 3.145668 43 H 7.592581 1.080552 9.807617 2.948251 8.455357 44 H 3.131122 8.473478 6.180157 8.485000 1.081269 45 H 9.019552 2.736433 11.338949 2.163180 9.450094 46 H 7.300027 4.031002 8.831027 2.144392 6.966453 47 H 10.741952 5.077027 13.186275 3.407542 10.790483 48 H 9.367748 5.896308 11.124328 3.407547 8.717528 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807103 6.131722 8.072742 7.510004 8.386003 33 H 5.703821 4.896820 6.796900 6.133154 6.987118 34 H 7.040964 6.451365 8.255428 7.757281 8.577420 35 H 6.207850 4.664909 7.145784 5.849102 6.997479 36 H 7.674456 6.347014 8.729948 7.584163 8.696141 37 H 6.505765 5.547776 7.602105 6.796689 7.734580 38 H 6.919735 5.225740 7.767022 6.298196 7.501571 39 H 8.792643 6.997601 9.675238 8.071265 9.359610 40 H 11.137687 10.219846 12.371581 11.549116 12.566159 41 H 11.208171 9.474956 12.139390 10.552933 11.846580 42 H 9.168354 8.474593 10.279014 9.663490 10.509739 43 H 2.925934 4.318181 4.261152 5.319272 5.301286 44 H 9.617388 8.113437 10.319559 8.928706 10.008023 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156616 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302500 3.269917 0.000000 34 H 9.937606 2.607886 1.781051 0.000000 35 H 8.238949 3.058901 4.231625 4.727256 0.000000 36 H 9.973954 2.502294 4.707787 4.531773 1.776983 37 H 9.043434 2.480501 4.849413 4.872996 1.774874 38 H 8.666304 4.031617 2.575998 3.457049 3.462730 39 H 10.507096 4.290946 4.522607 4.588533 3.514736 40 H 13.922602 4.492900 6.144048 4.650468 6.467536 41 H 12.990128 5.778976 6.599614 6.129390 5.550855 42 H 11.779431 4.885483 3.598456 2.547988 6.810834 43 H 6.636511 5.149126 4.649645 5.350340 5.912325 44 H 10.981472 6.956383 4.760066 5.184858 7.099872 45 H 4.581505 6.841117 5.911998 7.062833 6.674319 46 H 4.600254 5.557913 4.405677 5.942664 3.805811 47 H 2.671529 8.953385 7.688227 9.097365 8.165958 48 H 2.673887 8.037980 6.623025 8.282044 6.066593 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969679 4.804740 0.000000 39 H 3.118177 4.670086 2.432359 0.000000 40 H 4.977637 6.169027 6.054523 4.949560 0.000000 41 H 4.493120 6.262728 4.787557 2.503785 4.296846 42 H 6.390144 7.160931 4.508421 5.347939 4.604133 43 H 6.817050 5.601256 6.642726 8.325664 9.336506 44 H 7.238829 8.323604 3.674286 4.678566 7.084055 45 H 7.987591 6.718149 7.449238 9.299776 11.177816 46 H 5.512006 4.933264 4.312628 5.976700 9.459290 47 H 9.717379 8.516751 8.798567 10.733986 13.276861 48 H 7.828227 7.209835 6.383632 8.044722 11.889712 41 42 43 44 45 41 H 0.000000 42 H 6.216115 0.000000 43 H 10.467253 7.585164 0.000000 44 H 5.802069 4.162224 9.279742 0.000000 45 H 11.648123 9.216787 2.267014 10.098655 0.000000 46 H 8.453403 7.915308 4.784087 7.358485 4.293677 47 H 13.191751 11.096626 4.714176 11.250871 2.456485 48 H 10.495464 10.065916 6.340637 8.890874 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757728 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740539769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2310 2045. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1634 1441. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000056 -0.000000910 -0.000000587 2 9 0.000000078 -0.000000902 -0.000000228 3 9 0.000000017 0.000000112 -0.000000253 4 8 0.000000002 0.000000409 0.000000165 5 7 -0.000000163 -0.000000474 0.000000949 6 7 -0.000000207 -0.000000085 -0.000000272 7 7 0.000000093 0.000000063 0.000001067 8 7 -0.000000039 -0.000000555 0.000001629 9 7 -0.000000122 0.000001114 0.000000313 10 6 -0.000000055 -0.000000039 -0.000000060 11 6 0.000000102 -0.000000181 -0.000000497 12 6 -0.000000025 -0.000000486 0.000000365 13 6 -0.000000102 0.000000007 -0.000000212 14 6 0.000000124 0.000000305 -0.000000978 15 6 0.000000337 -0.000000253 -0.000000669 16 6 0.000000140 -0.000000370 -0.000000366 17 6 -0.000000009 0.000000433 0.000000064 18 6 -0.000000061 -0.000000232 -0.000000505 19 6 0.000000103 -0.000000412 -0.000000144 20 6 0.000000120 0.000000549 -0.000000060 21 6 -0.000000229 -0.000000545 0.000000993 22 6 0.000000173 -0.000000849 -0.000000396 23 6 -0.000000047 0.000000123 -0.000000360 24 6 0.000000064 0.000000056 -0.000000282 25 6 -0.000000561 -0.000000028 0.000001556 26 6 0.000000152 -0.000000190 -0.000000163 27 6 0.000000012 0.000000603 -0.000000314 28 6 -0.000000000 0.000000067 -0.000000044 29 6 -0.000000127 0.000000778 0.000000101 30 6 0.000000005 0.000000652 -0.000000093 31 6 -0.000000046 0.000000927 0.000000117 32 1 0.000000143 -0.000000482 -0.000000744 33 1 -0.000000061 -0.000000425 0.000000446 34 1 0.000000010 -0.000000813 0.000000214 35 1 0.000000074 0.000000621 -0.000000736 36 1 0.000000167 0.000000422 -0.000000929 37 1 0.000000176 0.000000241 -0.000001296 38 1 -0.000000104 0.000000401 0.000000511 39 1 -0.000000082 0.000000776 0.000000147 40 1 0.000000054 -0.000000740 -0.000000366 41 1 -0.000000068 0.000000878 -0.000000003 42 1 -0.000000076 -0.000001053 0.000000920 43 1 0.000000188 -0.000001052 -0.000000475 44 1 -0.000000255 0.000000243 0.000001791 45 1 0.000000075 -0.000000553 -0.000000383 46 1 0.000000018 0.000000699 0.000000007 47 1 0.000000051 -0.000000068 -0.000000133 48 1 -0.000000096 0.000001216 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001791 RMS 0.000000513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000047 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 20 25 DE= -1.36D-12 DEPred=-6.02D-12 R= 2.27D-01 Trust test= 2.27D-01 RLast= 9.07D-05 DXMaxT set to 6.31D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 -1 0 Eigenvalues --- 0.00185 0.00277 0.00306 0.00390 0.00520 Eigenvalues --- 0.00633 0.00957 0.01251 0.01425 0.01498 Eigenvalues --- 0.01801 0.01886 0.01986 0.02057 0.02074 Eigenvalues --- 0.02136 0.02144 0.02166 0.02172 0.02181 Eigenvalues --- 0.02189 0.02207 0.02211 0.02224 0.02239 Eigenvalues --- 0.02247 0.02269 0.02277 0.02287 0.02408 Eigenvalues --- 0.02452 0.02497 0.02519 0.02877 0.03910 Eigenvalues --- 0.04850 0.04895 0.05278 0.05552 0.05634 Eigenvalues --- 0.05705 0.05851 0.06016 0.06515 0.06575 Eigenvalues --- 0.06947 0.08136 0.08363 0.09344 0.12552 Eigenvalues --- 0.14521 0.15060 0.15672 0.15964 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16007 Eigenvalues --- 0.16019 0.16091 0.16120 0.16874 0.17217 Eigenvalues --- 0.17733 0.18792 0.20233 0.22014 0.22190 Eigenvalues --- 0.22689 0.22972 0.23290 0.24011 0.24165 Eigenvalues --- 0.24313 0.24661 0.24810 0.24859 0.25014 Eigenvalues --- 0.25066 0.25513 0.25856 0.26527 0.26889 Eigenvalues --- 0.27761 0.28788 0.29329 0.30826 0.31282 Eigenvalues --- 0.32198 0.33098 0.33810 0.34461 0.34490 Eigenvalues --- 0.34503 0.34573 0.34775 0.35154 0.35272 Eigenvalues --- 0.35387 0.35409 0.35437 0.35490 0.35544 Eigenvalues --- 0.35550 0.35626 0.35818 0.35867 0.36104 Eigenvalues --- 0.36286 0.41225 0.41761 0.42462 0.42643 Eigenvalues --- 0.43014 0.44210 0.45023 0.45557 0.46444 Eigenvalues --- 0.46665 0.46785 0.47513 0.47680 0.47694 Eigenvalues --- 0.48685 0.48970 0.49531 0.51066 0.52200 Eigenvalues --- 0.53666 0.54162 0.55874 0.56789 0.61031 Eigenvalues --- 0.64701 0.66441 1.26652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.22960758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84630231D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 -0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 -0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 -0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 -0.00000 0.00000 0.00000 0.00000 1.94473 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 -0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 -0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 -0.00000 0.00000 0.00000 0.00000 1.93101 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 -0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 -0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92268 -0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D3 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 -0.00000 0.00000 0.00000 0.00000 3.13228 D5 -2.79238 0.00000 0.00000 -0.00000 -0.00000 -2.79238 D6 -0.71241 -0.00000 0.00000 -0.00000 -0.00000 -0.71241 D7 1.41114 -0.00000 0.00000 -0.00000 -0.00000 1.41114 D8 3.10118 -0.00000 0.00000 -0.00000 -0.00000 3.10118 D9 0.00208 -0.00000 0.00000 -0.00000 -0.00000 0.00207 D10 -0.99656 -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 0.000157 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.793052D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726717 2.571937 2 9 0 -3.562987 -1.071729 1.753728 3 9 0 -7.004184 -1.083830 -1.411512 4 8 0 -0.860875 0.258438 -1.269401 5 7 0 -2.103449 2.031832 0.710592 6 7 0 1.541896 -1.033029 0.241345 7 7 0 -1.798968 2.729503 -0.403077 8 7 0 -3.482899 3.731114 0.711425 9 7 0 8.620911 0.986201 -1.665601 10 6 0 -1.547673 -0.221125 -0.144934 11 6 0 -0.889167 -1.576762 0.259133 12 6 0 -1.407279 0.798719 1.007984 13 6 0 -3.027265 -0.455954 -0.471874 14 6 0 -0.801480 -2.524465 -0.938167 15 6 0 0.471842 -1.400760 0.874600 16 6 0 -3.961824 -0.867180 0.477990 17 6 0 -3.505982 -0.269875 -1.770083 18 6 0 2.641013 -0.979576 1.066898 19 6 0 -5.299324 -1.084668 0.194699 20 6 0 -4.839756 -0.476106 -2.105841 21 6 0 -3.110424 2.639870 1.357023 22 6 0 2.392179 -1.322869 2.372486 23 6 0 -5.716752 -0.880299 -1.111867 24 6 0 3.933576 -0.568408 0.501217 25 6 0 -2.655865 3.736681 -0.357978 26 6 0 5.117452 -0.612702 1.250856 27 6 0 3.990429 -0.117253 -0.824689 28 6 0 6.322805 -0.213579 0.698915 29 6 0 5.191548 0.283485 -1.386928 30 6 0 6.367424 0.238927 -0.627062 31 6 0 7.609986 0.651001 -1.200516 32 1 0 -1.538710 -2.019643 1.021256 33 1 0 -0.345897 1.022472 1.144172 34 1 0 -1.815374 0.405585 1.939302 35 1 0 -0.137768 -2.106981 -1.696575 36 1 0 -1.789396 -2.680578 -1.379117 37 1 0 -0.406956 -3.493547 -0.621797 38 1 0 -1.036872 1.216808 -1.329804 39 1 0 -2.794835 0.038113 -2.528391 40 1 0 -5.988627 -1.401956 0.967898 41 1 0 -5.200507 -0.328859 -3.117467 42 1 0 -3.527696 2.261424 2.279967 43 1 0 3.074637 -1.355137 3.209625 44 1 0 -2.674830 4.499369 -1.124196 45 1 0 5.104022 -0.969940 2.275529 46 1 0 3.073668 -0.085976 -1.403049 47 1 0 7.234555 -0.252386 1.285447 48 1 0 5.227037 0.633163 -2.413326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732540 4.675546 0.000000 4 O 4.610887 4.267325 6.289843 0.000000 5 N 5.067332 3.584755 6.182869 2.934159 0.000000 6 N 2.560374 5.324343 8.704597 3.118260 4.785614 7 N 5.929264 4.713059 6.530905 2.781492 1.348967 8 N 7.147329 4.915293 6.331666 4.781021 2.188708 9 N 9.349954 12.820852 15.763667 9.517924 11.034108 10 C 3.857815 2.896538 5.667626 1.402176 2.473181 11 C 2.833109 3.104543 6.358260 2.388551 3.834090 12 C 3.665462 2.949879 6.381481 2.403528 1.446949 13 C 5.007365 2.370545 4.134373 2.416536 2.905295 14 C 3.915882 4.121003 6.385375 2.803175 5.017307 15 C 1.749067 4.142580 7.824175 3.020895 4.294381 16 C 5.218506 1.352190 3.587912 3.733132 3.451366 17 C 6.245471 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242583 9.959077 4.387960 5.630760 19 C 6.522254 2.333582 2.342320 4.862854 4.493588 20 C 7.387962 4.108671 2.352906 4.131668 4.659337 21 C 5.947327 3.760074 6.057400 4.198785 1.342230 22 C 1.712244 5.992490 10.132493 5.132858 5.850349 23 C 7.481949 3.589845 1.337420 4.990098 4.985762 24 C 3.978312 7.617124 11.115701 5.177406 6.576532 25 C 7.068708 5.329444 6.576864 4.018813 2.086508 26 C 4.705983 8.707101 12.419510 6.546066 7.708882 27 C 4.969022 8.038243 11.052609 4.886109 6.641612 28 C 6.079708 9.978875 13.521090 7.463399 8.720308 29 C 6.287104 9.399054 12.272165 6.053616 7.789306 30 C 6.764804 10.295584 13.459753 7.256810 8.761251 31 C 8.190138 11.684634 14.718292 8.480232 9.995491 32 H 2.772007 2.352181 6.055206 3.300942 4.102425 33 H 3.282719 3.886760 7.436452 2.583464 2.072628 34 H 3.387933 2.295876 6.353744 3.350894 2.058493 35 H 4.374436 4.970761 6.948077 2.510093 5.175725 36 H 4.787456 3.943189 5.453867 3.084153 5.164525 37 H 3.825922 4.633450 7.067801 3.834426 5.931539 38 H 5.200581 4.596393 6.395970 0.976267 2.442348 39 H 6.451721 4.489805 4.497198 2.318145 3.865739 40 H 6.925030 2.571052 2.606560 5.835774 5.191503 41 H 8.343607 5.192482 2.594902 4.753174 5.460646 42 H 5.848570 3.374623 6.074843 4.870513 2.131696 43 H 2.448292 6.801324 11.091039 6.176856 6.673028 44 H 8.005513 6.333119 7.070925 4.614869 3.127565 45 H 4.438826 8.683299 12.657642 7.046661 7.962871 46 H 4.892589 7.414994 10.127136 3.951849 5.979559 47 H 6.782688 10.838705 14.515735 8.504362 9.630495 48 H 7.110080 9.876007 12.391709 6.205776 8.090189 6 7 8 9 10 6 N 0.000000 7 N 5.072800 0.000000 8 N 6.940216 2.254099 0.000000 9 N 7.604353 10.639875 12.636733 0.000000 10 C 3.217738 2.972539 4.483151 10.352303 0.000000 11 C 2.491190 4.450862 5.924994 10.035684 1.560337 12 C 3.555372 2.423311 3.604869 10.380164 1.545644 13 C 4.660357 3.414759 4.374853 11.797660 1.533370 14 C 3.017788 5.374521 7.003102 10.081438 2.547822 15 C 1.296632 4.883452 6.480951 8.863269 2.551358 16 C 5.511301 4.288397 4.629057 12.897876 2.575567 17 C 5.487196 3.711990 4.708113 12.192218 2.545281 18 C 1.375665 5.969215 7.734292 6.862216 4.425933 19 C 6.841574 5.211307 5.172829 14.195850 3.864704 20 C 6.822385 4.735159 5.242018 13.547019 3.840310 21 C 6.031501 2.196793 1.321494 12.226819 3.589340 22 C 2.312736 6.456871 7.925807 7.773998 4.803507 23 C 7.385288 5.374205 5.438715 14.469244 4.330207 24 C 2.450213 6.675030 8.575208 5.392867 5.530119 25 C 6.382046 1.323146 1.351902 11.680783 4.115544 26 C 3.739036 7.857652 9.650169 4.830780 6.820957 27 C 2.823188 6.465206 8.545186 4.833850 5.580631 28 C 4.872162 8.708577 10.569418 3.508803 7.915591 29 C 4.207665 7.471163 9.567406 3.511694 6.871265 30 C 5.065346 8.540673 10.536403 2.591367 7.943102 31 C 6.460389 9.668738 11.670249 1.162168 9.259459 32 H 3.327431 4.964961 6.078410 10.930334 2.143536 33 H 2.933248 2.723848 4.167108 9.396796 2.156988 34 H 4.027893 3.299636 3.917584 11.056603 2.192822 35 H 2.780320 5.274874 7.146448 9.288875 2.819907 36 H 4.054359 5.497429 6.953281 11.040917 2.762344 37 H 3.255332 6.380586 7.964586 10.132129 3.498197 38 H 3.765677 1.930766 4.058497 9.666370 1.931964 39 H 5.256046 3.571035 4.960655 11.487495 2.702495 40 H 7.574481 6.041669 5.717766 15.035864 4.728089 41 H 7.565545 5.319018 5.839004 13.959545 4.710706 42 H 6.380451 3.225883 2.149958 12.836758 3.995458 43 H 3.356149 7.313544 8.666731 7.746666 5.822783 44 H 7.088929 2.102278 2.147719 11.841842 4.951010 45 H 4.102515 8.277202 9.913705 5.632717 7.117894 46 H 2.438702 5.715719 7.875897 5.656006 4.791441 47 H 5.840027 9.661641 11.448213 3.487802 8.898005 48 H 4.837741 7.602663 9.758297 3.493152 7.195284 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074131 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839253 4.483235 17 C 3.559971 3.641992 1.396117 3.617954 4.908801 18 C 3.670325 4.422045 5.896726 4.272907 2.218035 19 C 4.437994 4.399613 2.449868 4.856645 5.819668 20 C 4.734100 4.806557 2.440365 4.676207 6.160445 21 C 4.890739 2.532265 3.596653 6.104873 5.421443 22 C 3.911260 4.560580 6.181609 4.754337 2.436683 23 C 5.066585 5.087674 2.796963 5.185880 6.520401 24 C 4.932974 5.536298 7.029428 5.321536 3.579920 25 C 5.633358 3.472238 4.210594 6.555708 6.139633 26 C 6.163797 6.680061 8.326390 6.593968 4.726976 27 C 5.207235 5.773470 7.034716 5.363762 4.112837 28 C 7.352838 7.802210 9.426203 7.666530 5.972775 29 C 6.568496 7.038863 8.302588 6.633428 5.497892 30 C 7.532608 7.964469 9.421631 7.689364 6.300909 31 C 8.906688 9.284953 10.719485 8.994730 7.711610 32 H 1.094934 2.821456 2.624949 2.153531 2.108754 33 H 2.799009 1.093227 3.462237 4.138171 2.571657 34 H 2.758718 1.090160 2.832790 4.230012 3.102873 35 H 2.161141 4.167661 3.546121 1.090867 2.735199 36 H 2.170873 4.236718 2.702658 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718685 38 H 3.217230 2.403592 2.737853 3.769074 3.739957 39 H 3.742951 3.874246 2.127765 3.615118 4.931721 40 H 5.151446 5.082649 3.426008 5.639114 6.461142 41 H 5.616613 5.716586 3.426120 5.377868 7.018626 42 H 5.077132 2.872910 3.899642 6.379136 5.602048 43 H 4.946338 5.438189 7.182978 5.796188 3.496994 44 H 6.482404 4.455074 5.010486 7.271746 6.979129 45 H 6.352354 6.865266 8.598269 6.900677 4.858529 46 H 4.548555 5.164751 6.182665 4.602077 3.699438 47 H 8.294706 8.709943 10.413191 8.642029 6.871815 48 H 7.030914 7.466386 8.549205 6.963456 6.128554 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630000 6.807179 0.000000 19 C 1.384363 2.782145 7.988788 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714429 4.289741 6.801735 4.473753 4.969037 22 C 6.646060 7.284091 1.372708 7.997419 8.548293 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901085 7.784276 1.469617 9.252401 9.152958 25 C 4.857974 4.332347 7.233967 5.526186 5.056875 26 C 9.115664 9.143698 2.510216 10.480813 10.508667 27 C 8.093064 7.557331 2.478432 9.395454 8.929855 28 C 10.307744 10.134307 3.778592 11.665630 11.512531 29 C 9.412023 8.723534 3.757901 10.697279 10.085677 30 C 10.446912 9.952363 4.270877 11.770311 11.326913 31 C 11.791057 11.168579 5.700055 13.099979 12.533398 32 H 2.737661 3.837111 4.307425 3.962271 4.801891 33 H 4.133946 4.488784 3.596638 5.466075 5.744832 34 H 2.891818 4.132062 4.747541 4.171619 5.127129 35 H 4.570475 3.837346 4.077923 5.591395 4.993590 36 H 3.384775 2.985131 5.339001 4.164543 3.833082 37 H 4.554604 4.616772 4.296726 5.514039 5.563907 38 H 4.020755 2.915575 4.908679 5.078326 4.234398 39 H 3.349589 1.084259 6.596229 3.866306 2.150505 40 H 2.152655 3.865446 8.640538 1.083350 3.409542 41 H 3.840760 2.165719 8.911890 3.398744 1.084071 42 H 3.636448 4.776071 7.073089 4.322423 5.333937 43 H 7.563842 8.323451 2.218187 8.904277 9.574158 44 H 5.746582 4.884023 7.942161 6.309432 5.514154 45 H 9.242903 9.538828 2.743591 10.610025 10.877454 46 H 7.324393 6.592444 2.662020 8.582376 7.954143 47 H 11.242280 11.166723 4.655877 12.608749 12.543519 48 H 9.749148 8.803116 4.626057 10.979845 10.132391 21 22 23 24 25 21 C 0.000000 22 C 6.856611 0.000000 23 C 5.027918 8.836931 0.000000 24 C 7.787387 2.539048 9.789186 0.000000 25 C 2.085868 7.650963 5.590517 7.917875 0.000000 26 C 8.848076 3.031420 11.092072 1.401956 9.051516 27 C 7.923617 3.772246 9.741360 1.401714 7.697003 28 C 9.877302 4.413750 12.193211 2.423510 9.866007 29 C 9.055637 4.954800 10.973654 2.423491 8.635114 30 C 9.976509 5.219107 12.145577 2.801503 9.681242 31 C 11.199276 6.624803 13.414719 4.230702 10.752627 32 H 4.928903 4.214641 4.827459 5.685283 6.023752 33 H 3.209968 3.808733 6.128323 4.610660 3.867730 34 H 2.647307 4.569322 5.117019 6.005595 4.132810 35 H 6.379165 4.855175 5.742099 4.875792 6.502387 36 H 6.126887 5.779574 4.328574 6.383521 6.555510 37 H 6.988796 4.638181 5.938281 5.353300 7.576502 38 H 3.680185 5.649363 5.132897 5.589722 3.148863 39 H 4.686702 7.264708 3.374555 7.403912 4.290619 40 H 4.977130 8.498060 2.161357 9.968085 6.266644 41 H 5.762192 9.422129 2.143135 9.827702 5.533407 42 H 1.081279 6.921028 5.115362 8.175725 3.145668 43 H 7.592575 1.080552 9.807614 2.948252 8.455356 44 H 3.131122 8.473478 6.180152 8.485009 1.081269 45 H 9.019507 2.736431 11.338944 2.163181 9.450052 46 H 7.300084 4.031004 8.831037 2.144391 6.966522 47 H 10.741920 5.077026 13.186271 3.407542 10.790454 48 H 9.367799 5.896310 11.124337 3.407547 8.717593 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807106 6.131719 8.072744 7.510002 8.386003 33 H 5.703802 4.896847 6.796886 6.133177 6.987123 34 H 7.040947 6.451384 8.255415 7.757298 8.577423 35 H 6.207863 4.664892 7.145793 5.849087 6.997476 36 H 7.674466 6.347000 8.729955 7.584149 8.696138 37 H 6.505780 5.547749 7.602115 6.796664 7.734573 38 H 6.919727 5.225765 7.767017 6.298220 7.501580 39 H 8.792642 6.997610 9.675237 8.071274 9.359614 40 H 11.137683 10.219853 12.371578 11.549123 12.566161 41 H 11.208170 9.474962 12.139390 10.552939 11.846583 42 H 9.168329 8.474621 10.278995 9.663518 10.509744 43 H 2.925932 4.318185 4.261152 5.319276 5.301288 44 H 9.617370 8.113481 10.319547 8.928752 10.008040 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406262 2.156616 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302506 3.269920 0.000000 34 H 9.937609 2.607888 1.781051 0.000000 35 H 8.238946 3.058901 4.231624 4.727256 0.000000 36 H 9.973951 2.502294 4.707787 4.531775 1.776983 37 H 9.043425 2.480501 4.849413 4.872997 1.774873 38 H 8.666314 4.031618 2.575998 3.457051 3.462728 39 H 10.507101 4.290944 4.522607 4.588535 3.514733 40 H 13.922604 4.492900 6.144048 4.650470 6.467537 41 H 12.990132 5.778974 6.599614 6.129392 5.550853 42 H 11.779438 4.885483 3.598455 2.547987 6.810834 43 H 6.636514 5.149126 4.649643 5.350333 5.912328 44 H 10.981493 6.956382 4.760066 5.184858 7.099871 45 H 4.581505 6.841123 5.911962 7.062801 6.674342 46 H 4.600254 5.557909 4.405725 5.942698 3.805777 47 H 2.671529 8.953388 7.688203 9.097343 8.165974 48 H 2.673887 8.037976 6.623061 8.282071 6.066568 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969678 4.804739 0.000000 39 H 3.118175 4.670084 2.432358 0.000000 40 H 4.977639 6.169031 6.054522 4.949560 0.000000 41 H 4.493119 6.262727 4.787555 2.503784 4.296846 42 H 6.390146 7.160932 4.508422 5.347944 4.604135 43 H 6.817050 5.601257 6.642727 8.325663 9.336503 44 H 7.238827 8.323603 3.674287 4.678565 7.084049 45 H 7.987612 6.718182 7.449220 9.299772 11.177808 46 H 5.511980 4.933217 4.312673 5.976714 9.459301 47 H 9.717392 8.516771 8.798555 10.733984 13.276855 48 H 7.828205 7.209797 6.383668 8.044734 11.889722 41 42 43 44 45 41 H 0.000000 42 H 6.216121 0.000000 43 H 10.467251 7.585155 0.000000 44 H 5.802065 4.162224 9.279742 0.000000 45 H 11.648120 9.216739 2.267006 10.098614 0.000000 46 H 8.453412 7.915358 4.784091 7.358558 4.293677 47 H 13.191749 11.096592 4.714174 11.250843 2.456484 48 H 10.495473 10.065961 6.340642 8.890945 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757729 0.0628114 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1739796122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2814. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2972 324. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2814. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2544 2080. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000091 -0.000001006 -0.000000694 2 9 0.000000054 -0.000000879 -0.000000320 3 9 0.000000121 0.000000134 -0.000000232 4 8 0.000000019 0.000000362 0.000000038 5 7 -0.000000110 -0.000000381 0.000000779 6 7 0.000000204 0.000000064 -0.000000369 7 7 -0.000000199 -0.000000017 0.000000976 8 7 -0.000000435 -0.000000549 0.000001396 9 7 -0.000000069 0.000001108 0.000000290 10 6 0.000000039 0.000000032 0.000000108 11 6 0.000000057 -0.000000136 -0.000000532 12 6 -0.000000056 -0.000000363 0.000000346 13 6 0.000000012 -0.000000017 -0.000000211 14 6 0.000000140 0.000000190 -0.000001025 15 6 0.000000052 -0.000000331 -0.000000329 16 6 -0.000000157 -0.000000498 -0.000000060 17 6 -0.000000073 0.000000481 -0.000000112 18 6 0.000000034 -0.000000419 -0.000000342 19 6 0.000000183 -0.000000364 -0.000000232 20 6 -0.000000123 0.000000486 -0.000000002 21 6 0.000000017 -0.000000767 0.000001219 22 6 0.000000187 -0.000000639 -0.000000524 23 6 0.000000018 0.000000113 -0.000000321 24 6 0.000000087 0.000000013 -0.000000122 25 6 -0.000000034 0.000000032 0.000001714 26 6 0.000000092 -0.000000189 -0.000000266 27 6 -0.000000079 0.000000603 -0.000000223 28 6 -0.000000151 -0.000000072 0.000000209 29 6 -0.000000233 0.000000819 0.000000034 30 6 0.000000022 0.000000622 -0.000000034 31 6 0.000000069 0.000001013 0.000000038 32 1 0.000000165 -0.000000460 -0.000000716 33 1 -0.000000062 -0.000000456 0.000000450 34 1 -0.000000002 -0.000000873 0.000000193 35 1 0.000000109 0.000000664 -0.000000766 36 1 0.000000134 0.000000435 -0.000000929 37 1 0.000000160 0.000000230 -0.000001268 38 1 -0.000000118 0.000000476 0.000000570 39 1 0.000000008 0.000000806 0.000000104 40 1 0.000000104 -0.000000728 -0.000000397 41 1 -0.000000055 0.000000883 -0.000000031 42 1 -0.000000154 -0.000001010 0.000000984 43 1 0.000000109 -0.000001021 -0.000000591 44 1 -0.000000289 0.000000264 0.000001776 45 1 0.000000101 -0.000000584 -0.000000465 46 1 0.000000006 0.000000742 -0.000000040 47 1 0.000000097 -0.000000102 -0.000000160 48 1 -0.000000091 0.000001288 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001776 RMS 0.000000515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000059 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 20 26 DE= -2.41D-11 DEPred=-7.79D-12 R= 3.09D+00 Trust test= 3.09D+00 RLast= 8.04D-05 DXMaxT set to 6.31D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 -1 0 Eigenvalues --- 0.00129 0.00287 0.00297 0.00370 0.00523 Eigenvalues --- 0.00660 0.00953 0.01255 0.01423 0.01495 Eigenvalues --- 0.01801 0.01903 0.01973 0.02058 0.02074 Eigenvalues --- 0.02136 0.02141 0.02165 0.02173 0.02181 Eigenvalues --- 0.02189 0.02202 0.02211 0.02222 0.02239 Eigenvalues --- 0.02247 0.02269 0.02276 0.02288 0.02412 Eigenvalues --- 0.02460 0.02519 0.02519 0.02883 0.03909 Eigenvalues --- 0.04826 0.04894 0.05183 0.05550 0.05633 Eigenvalues --- 0.05707 0.05824 0.06048 0.06506 0.06559 Eigenvalues --- 0.06947 0.08135 0.08374 0.09347 0.12514 Eigenvalues --- 0.14606 0.15256 0.15557 0.15966 0.15996 Eigenvalues --- 0.16001 0.16002 0.16005 0.16005 0.16007 Eigenvalues --- 0.16021 0.16090 0.16149 0.16934 0.17384 Eigenvalues --- 0.17725 0.18804 0.20009 0.22031 0.22195 Eigenvalues --- 0.22683 0.22956 0.23313 0.24011 0.24169 Eigenvalues --- 0.24341 0.24660 0.24811 0.24870 0.25015 Eigenvalues --- 0.25050 0.25572 0.25844 0.26552 0.26862 Eigenvalues --- 0.27742 0.28803 0.29308 0.30790 0.31198 Eigenvalues --- 0.32310 0.33065 0.33926 0.34465 0.34497 Eigenvalues --- 0.34506 0.34621 0.34776 0.35136 0.35277 Eigenvalues --- 0.35393 0.35409 0.35439 0.35501 0.35543 Eigenvalues --- 0.35598 0.35708 0.35840 0.35865 0.36071 Eigenvalues --- 0.36334 0.41159 0.41859 0.42461 0.42539 Eigenvalues --- 0.42963 0.44407 0.45020 0.45558 0.46520 Eigenvalues --- 0.46765 0.47378 0.47625 0.47671 0.48037 Eigenvalues --- 0.48890 0.49170 0.49952 0.51615 0.52334 Eigenvalues --- 0.53746 0.54153 0.56104 0.56753 0.60925 Eigenvalues --- 0.64584 0.66706 1.26621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.18638728D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37026 0.62974 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 -0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 -0.00000 0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 -0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 -0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 -0.00000 0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 0.00000 2.45028 R11 2.59963 -0.00000 -0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 -0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 -0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 -0.00000 0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 -0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 -0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 -0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 -0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 -0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 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2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 -0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 -0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 -0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 0.00000 -0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 -0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 -0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 0.00000 -0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 0.00000 -0.00000 0.00000 -0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 0.00000 1.90645 A14 1.92595 -0.00000 -0.00000 0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.541847D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726723 2.571938 2 9 0 -3.562986 -1.071723 1.753732 3 9 0 -7.004187 -1.083830 -1.411504 4 8 0 -0.860876 0.258428 -1.269406 5 7 0 -2.103444 2.031833 0.710582 6 7 0 1.541894 -1.033030 0.241348 7 7 0 -1.798961 2.729499 -0.403089 8 7 0 -3.482889 3.731119 0.711410 9 7 0 8.620906 0.986219 -1.665593 10 6 0 -1.547673 -0.221129 -0.144936 11 6 0 -0.889168 -1.576765 0.259136 12 6 0 -1.407277 0.798720 1.007979 13 6 0 -3.027265 -0.455957 -0.471873 14 6 0 -0.801483 -2.524472 -0.938161 15 6 0 0.471841 -1.400762 0.874603 16 6 0 -3.961824 -0.867179 0.477994 17 6 0 -3.505984 -0.269882 -1.770082 18 6 0 2.641012 -0.979579 1.066899 19 6 0 -5.299325 -1.084665 0.194705 20 6 0 -4.839759 -0.476112 -2.105838 21 6 0 -3.110416 2.639877 1.357012 22 6 0 2.392180 -1.322875 2.372487 23 6 0 -5.716755 -0.880300 -1.111861 24 6 0 3.933575 -0.568408 0.501219 25 6 0 -2.655855 3.736680 -0.357993 26 6 0 5.117455 -0.612730 1.250848 27 6 0 3.990421 -0.117221 -0.824678 28 6 0 6.322807 -0.213602 0.698909 29 6 0 5.191539 0.283522 -1.386915 30 6 0 6.367421 0.238937 -0.627058 31 6 0 7.609981 0.651016 -1.200510 32 1 0 -1.538711 -2.019642 1.021261 33 1 0 -0.345894 1.022471 1.144165 34 1 0 -1.815372 0.405590 1.939297 35 1 0 -0.137768 -2.106992 -1.696570 36 1 0 -1.789399 -2.680584 -1.379112 37 1 0 -0.406961 -3.493554 -0.621788 38 1 0 -1.036870 1.216799 -1.329811 39 1 0 -2.794837 0.038103 -2.528391 40 1 0 -5.988627 -1.401949 0.967906 41 1 0 -5.200511 -0.328867 -3.117464 42 1 0 -3.527689 2.261436 2.279958 43 1 0 3.074639 -1.355141 3.209625 44 1 0 -2.674817 4.499366 -1.124214 45 1 0 5.104029 -0.969995 2.275511 46 1 0 3.073656 -0.085925 -1.403031 47 1 0 7.234561 -0.252431 1.285433 48 1 0 5.227023 0.633224 -2.413305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732540 4.675546 0.000000 4 O 4.610891 4.267325 6.289843 0.000000 5 N 5.067339 3.584757 6.182870 2.934159 0.000000 6 N 2.560374 5.324341 8.704597 3.118259 4.785609 7 N 5.929270 4.713062 6.530908 2.781492 1.348967 8 N 7.147336 4.915297 6.331670 4.781021 2.188708 9 N 9.349953 12.820848 15.763667 9.517921 11.034092 10 C 3.857818 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104543 6.358261 2.388551 3.834090 12 C 3.665468 2.949879 6.381481 2.403528 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905296 14 C 3.915879 4.121004 6.385377 2.803174 5.017307 15 C 1.749067 4.142579 7.824175 3.020897 4.294380 16 C 5.218507 1.352190 3.587912 3.733132 3.451368 17 C 6.245474 3.614341 3.609503 2.743426 3.663155 18 C 2.536987 6.242582 9.959077 4.387961 5.630758 19 C 6.522255 2.333582 2.342320 4.862854 4.493589 20 C 7.387963 4.108671 2.352906 4.131668 4.659338 21 C 5.947335 3.760077 6.057402 4.198785 1.342230 22 C 1.712244 5.992490 10.132494 5.132861 5.850352 23 C 7.481951 3.589845 1.337420 4.990098 4.985763 24 C 3.978311 7.617122 11.115700 5.177405 6.576525 25 C 7.068715 5.329448 6.576868 4.018813 2.086508 26 C 4.705983 8.707102 12.419511 6.546070 7.708890 27 C 4.969022 8.038236 11.052607 4.886101 6.641585 28 C 6.079707 9.978875 13.521092 7.463402 8.720311 29 C 6.287104 9.399046 12.272163 6.053608 7.789279 30 C 6.764803 10.295580 13.459753 7.256808 8.761239 31 C 8.190137 11.684630 14.718292 8.480229 9.995476 32 H 2.772006 2.352181 6.055205 3.300942 4.102426 33 H 3.282726 3.886760 7.436452 2.583465 2.072628 34 H 3.387941 2.295875 6.353742 3.350895 2.058493 35 H 4.374433 4.970763 6.948081 2.510093 5.175725 36 H 4.787454 3.943191 5.453869 3.084150 5.164525 37 H 3.825917 4.633449 7.067801 3.834425 5.931539 38 H 5.200585 4.596394 6.395971 0.976267 2.442348 39 H 6.451724 4.489805 4.497199 2.318145 3.865738 40 H 6.925030 2.571052 2.606560 5.835774 5.191505 41 H 8.343609 5.192482 2.594902 4.753175 5.460647 42 H 5.848579 3.374627 6.074844 4.870514 2.131697 43 H 2.448293 6.801325 11.091040 6.176859 6.673031 44 H 8.005519 6.333123 7.070930 4.614869 3.127565 45 H 4.438825 8.683304 12.657644 7.046669 7.962892 46 H 4.892589 7.414983 10.127132 3.951832 5.979517 47 H 6.782687 10.838707 14.515738 8.504368 9.630506 48 H 7.110079 9.875997 12.391706 6.205763 8.090150 6 7 8 9 10 6 N 0.000000 7 N 5.072794 0.000000 8 N 6.940210 2.254099 0.000000 9 N 7.604354 10.639857 12.636711 0.000000 10 C 3.217736 2.972540 4.483152 10.352299 0.000000 11 C 2.491190 4.450862 5.924995 10.035685 1.560337 12 C 3.555368 2.423311 3.604869 10.380154 1.545644 13 C 4.660356 3.414761 4.374855 11.797658 1.533371 14 C 3.017790 5.374521 7.003103 10.081444 2.547822 15 C 1.296632 4.883451 6.480951 8.863269 2.551359 16 C 5.511300 4.288400 4.629061 12.897874 2.575567 17 C 5.487196 3.711992 4.708114 12.192218 2.545282 18 C 1.375665 5.969212 7.734288 6.862216 4.425933 19 C 6.841573 5.211310 5.172833 14.195848 3.864704 20 C 6.822385 4.735161 5.242020 13.547019 3.840310 21 C 6.031496 2.196793 1.321494 12.226800 3.589340 22 C 2.312736 6.456873 7.925809 7.773997 4.803509 23 C 7.385288 5.374208 5.438718 14.469244 4.330207 24 C 2.450213 6.675023 8.575199 5.392867 5.530117 25 C 6.382040 1.323146 1.351902 11.680761 4.115545 26 C 3.739034 7.857659 9.650178 4.830780 6.820960 27 C 2.823190 6.465176 8.545154 4.833850 5.580622 28 C 4.872161 8.708580 10.569421 3.508803 7.915592 29 C 4.207666 7.471132 9.567371 3.511695 6.871257 30 C 5.065346 8.540658 10.536386 2.591367 7.943098 31 C 6.460390 9.668720 11.670228 1.162168 9.259455 32 H 3.327431 4.964962 6.078412 10.930334 2.143536 33 H 2.933242 2.723847 4.167108 9.396784 2.156988 34 H 4.027890 3.299636 3.917584 11.056594 2.192822 35 H 2.780321 5.274874 7.146449 9.288880 2.819908 36 H 4.054360 5.497427 6.953281 11.040922 2.762343 37 H 3.255337 6.380586 7.964587 10.132141 3.498196 38 H 3.765673 1.930765 4.058496 9.666362 1.931964 39 H 5.256046 3.571035 4.960655 11.487495 2.702495 40 H 7.574480 6.041672 5.717771 15.035861 4.728089 41 H 7.565546 5.319020 5.839006 13.959547 4.710706 42 H 6.380447 3.225883 2.149958 12.836740 3.995459 43 H 3.356149 7.313546 8.666734 7.746664 5.822786 44 H 7.088922 2.102278 2.147719 11.841818 4.951011 45 H 4.102512 8.277224 9.913730 5.632717 7.117901 46 H 2.438705 5.715671 7.875847 5.656007 4.791427 47 H 5.840026 9.661652 11.448227 3.487802 8.898010 48 H 4.837743 7.602617 9.758246 3.493153 7.195271 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074132 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839255 4.483235 17 C 3.559971 3.641992 1.396117 3.617955 4.908802 18 C 3.670325 4.422043 5.896726 4.272907 2.218035 19 C 4.437994 4.399613 2.449868 4.856646 5.819667 20 C 4.734101 4.806556 2.440365 4.676209 6.160446 21 C 4.890740 2.532265 3.596654 6.104875 5.421443 22 C 3.911260 4.560583 6.181611 4.754335 2.436683 23 C 5.066586 5.087674 2.796963 5.185882 6.520401 24 C 4.932974 5.536293 7.029427 5.321538 3.579920 25 C 5.633358 3.472238 4.210597 6.555709 6.139632 26 C 6.163796 6.680067 8.326393 6.593963 4.726974 27 C 5.207237 5.773450 7.034710 5.363775 4.112839 28 C 7.352837 7.802213 9.426204 7.666527 5.972774 29 C 6.568497 7.038844 8.302583 6.633440 5.497893 30 C 7.532609 7.964460 9.421628 7.689368 6.300909 31 C 8.906689 9.284943 10.719483 8.994736 7.711610 32 H 1.094934 2.821457 2.624948 2.153531 2.108753 33 H 2.799009 1.093227 3.462237 4.138170 2.571656 34 H 2.758718 1.090160 2.832789 4.230012 3.102873 35 H 2.161141 4.167660 3.546123 1.090867 2.735199 36 H 2.170873 4.236717 2.702658 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769073 3.739957 39 H 3.742951 3.874245 2.127765 3.615119 4.931722 40 H 5.151446 5.082649 3.426008 5.639115 6.461142 41 H 5.616614 5.716586 3.426120 5.377870 7.018627 42 H 5.077134 2.872910 3.899644 6.379138 5.602049 43 H 4.946339 5.438192 7.182979 5.796187 3.496994 44 H 6.482404 4.455074 5.010488 7.271747 6.979128 45 H 6.352350 6.865282 8.598274 6.900664 4.858526 46 H 4.548558 5.164719 6.182655 4.602099 3.699440 47 H 8.294704 8.709952 10.413195 8.642022 6.871814 48 H 7.030917 7.466358 8.549196 6.963475 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629999 6.807180 0.000000 19 C 1.384363 2.782145 7.988787 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714432 4.289742 6.801732 4.473756 4.969038 22 C 6.646061 7.284093 1.372708 7.997419 8.548294 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901084 7.784277 1.469617 9.252400 9.152959 25 C 4.857978 4.332350 7.233963 5.526191 5.056878 26 C 9.115665 9.143701 2.510216 10.480814 10.508669 27 C 8.093059 7.557327 2.478433 9.395450 8.929853 28 C 10.307745 10.134309 3.778591 11.665630 11.512533 29 C 9.412017 8.723531 3.757901 10.697275 10.085675 30 C 10.446910 9.952363 4.270877 11.770309 11.326913 31 C 11.791054 11.168578 5.700055 13.099976 12.533398 32 H 2.737661 3.837111 4.307424 3.962271 4.801890 33 H 4.133946 4.488784 3.596635 5.466075 5.744833 34 H 2.891817 4.132061 4.747540 4.171617 5.127127 35 H 4.570478 3.837350 4.077921 5.591398 4.993595 36 H 3.384777 2.985131 5.339001 4.164545 3.833083 37 H 4.554604 4.616772 4.296728 5.514039 5.563907 38 H 4.020756 2.915576 4.908678 5.078327 4.234399 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640537 1.083350 3.409542 41 H 3.840761 2.165719 8.911891 3.398744 1.084071 42 H 3.636451 4.776071 7.073087 4.322426 5.333938 43 H 7.563843 8.323453 2.218187 8.904278 9.574160 44 H 5.746586 4.884026 7.942157 6.309437 5.514158 45 H 9.242907 9.538832 2.743590 10.610027 10.877457 46 H 7.324384 6.592438 2.662020 8.582369 7.954139 47 H 11.242282 11.166727 4.655877 12.608751 12.543523 48 H 9.749140 8.803111 4.626057 10.979839 10.132388 21 22 23 24 25 21 C 0.000000 22 C 6.856614 0.000000 23 C 5.027920 8.836932 0.000000 24 C 7.787380 2.539047 9.789186 0.000000 25 C 2.085868 7.650965 5.590521 7.917867 0.000000 26 C 8.848084 3.031420 11.092073 1.401956 9.051524 27 C 7.923588 3.772245 9.741357 1.401714 7.696969 28 C 9.877305 4.413749 12.193212 2.423510 9.866009 29 C 9.055606 4.954798 10.973651 2.423491 8.635078 30 C 9.976494 5.219105 12.145576 2.801503 9.681224 31 C 11.199259 6.624802 13.414718 4.230702 10.752606 32 H 4.928905 4.214641 4.827459 5.685283 6.023753 33 H 3.209967 3.808735 6.128323 4.610654 3.867729 34 H 2.647307 4.569325 5.117017 6.005592 4.132810 35 H 6.379166 4.855172 5.742103 4.875792 6.502388 36 H 6.126888 5.779573 4.328576 6.383522 6.555510 37 H 6.988797 4.638180 5.938281 5.353305 7.576503 38 H 3.680184 5.649366 5.132898 5.589719 3.148863 39 H 4.686702 7.264710 3.374555 7.403912 4.290620 40 H 4.977134 8.498060 2.161358 9.968083 6.266649 41 H 5.762193 9.422131 2.143135 9.827704 5.533410 42 H 1.081279 6.921032 5.115364 8.175719 3.145668 43 H 7.592578 1.080552 9.807615 2.948251 8.455359 44 H 3.131122 8.473480 6.180156 8.484999 1.081269 45 H 9.019531 2.736432 11.338946 2.163181 9.450076 46 H 7.300040 4.031003 8.831032 2.144392 6.966470 47 H 10.741933 5.077026 13.186274 3.407542 10.790467 48 H 9.367755 5.896309 11.124333 3.407547 8.717541 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131721 8.072743 7.510003 8.386004 33 H 5.703810 4.896823 6.796889 6.133154 6.987113 34 H 7.040954 6.451366 8.255418 7.757280 8.577415 35 H 6.207855 4.664904 7.145788 5.849099 6.997480 36 H 7.674460 6.347011 8.729952 7.584160 8.696142 37 H 6.505773 5.547770 7.602112 6.796685 7.734582 38 H 6.919732 5.225747 7.767020 6.298202 7.501573 39 H 8.792645 6.997607 9.675240 8.071271 9.359614 40 H 11.137683 10.219848 12.371579 11.549118 12.566158 41 H 11.208173 9.474962 12.139392 10.552939 11.846584 42 H 9.168337 8.474594 10.278998 9.663490 10.509730 43 H 2.925932 4.318183 4.261151 5.319273 5.301286 44 H 9.617378 8.113446 10.319549 8.928713 10.008021 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302495 3.269920 0.000000 34 H 9.937600 2.607888 1.781051 0.000000 35 H 8.238950 3.058901 4.231623 4.727256 0.000000 36 H 9.973956 2.502294 4.707786 4.531775 1.776983 37 H 9.043436 2.480501 4.849413 4.872997 1.774874 38 H 8.666306 4.031617 2.575999 3.457050 3.462728 39 H 10.507101 4.290944 4.522608 4.588534 3.514736 40 H 13.922602 4.492899 6.144048 4.650469 6.467539 41 H 12.990134 5.778974 6.599614 6.129391 5.550858 42 H 11.779422 4.885486 3.598455 2.547988 6.810836 43 H 6.636511 5.149126 4.649646 5.350337 5.912325 44 H 10.981470 6.956383 4.760066 5.184858 7.099871 45 H 4.581505 6.841119 5.911982 7.062817 6.674326 46 H 4.600254 5.557912 4.405686 5.942671 3.805801 47 H 2.671529 8.953387 7.688213 9.097352 8.165965 48 H 2.673887 8.037979 6.623029 8.282047 6.066587 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969676 4.804738 0.000000 39 H 3.118173 4.670084 2.432359 0.000000 40 H 4.977642 6.169030 6.054523 4.949560 0.000000 41 H 4.493120 6.262728 4.787556 2.503785 4.296846 42 H 6.390148 7.160934 4.508422 5.347944 4.604138 43 H 6.817050 5.601256 6.642730 8.325666 9.336503 44 H 7.238827 8.323603 3.674287 4.678567 7.084054 45 H 7.987599 6.718162 7.449232 9.299776 11.177811 46 H 5.511999 4.933252 4.312642 5.976708 9.459294 47 H 9.717385 8.516762 8.798563 10.733988 13.276857 48 H 7.828222 7.209827 6.383642 8.044729 11.889716 41 42 43 44 45 41 H 0.000000 42 H 6.216121 0.000000 43 H 10.467253 7.585159 0.000000 44 H 5.802069 4.162224 9.279744 0.000000 45 H 11.648123 9.216763 2.267010 10.098638 0.000000 46 H 8.453410 7.915318 4.784089 7.358504 4.293677 47 H 13.191753 11.096604 4.714174 11.250855 2.456485 48 H 10.495472 10.065921 6.340638 8.890888 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757728 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1739802174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1504. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3648 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2247 2047. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000098 -0.000000976 -0.000000604 2 9 0.000000086 -0.000000880 -0.000000306 3 9 0.000000019 0.000000126 -0.000000266 4 8 -0.000000018 0.000000427 0.000000152 5 7 -0.000000145 -0.000000425 0.000000950 6 7 0.000000040 -0.000000019 -0.000000329 7 7 -0.000000151 0.000000030 0.000000979 8 7 -0.000000211 -0.000000603 0.000001467 9 7 -0.000000102 0.000001124 0.000000278 10 6 -0.000000030 -0.000000052 -0.000000006 11 6 0.000000085 -0.000000156 -0.000000509 12 6 -0.000000008 -0.000000522 0.000000344 13 6 0.000000004 0.000000004 -0.000000097 14 6 0.000000130 0.000000308 -0.000000928 15 6 0.000000123 -0.000000279 -0.000000561 16 6 0.000000072 -0.000000407 -0.000000253 17 6 -0.000000010 0.000000471 0.000000020 18 6 0.000000073 -0.000000271 -0.000000463 19 6 0.000000056 -0.000000392 -0.000000268 20 6 0.000000004 0.000000523 -0.000000076 21 6 -0.000000169 -0.000000602 0.000001083 22 6 0.000000115 -0.000000731 -0.000000492 23 6 0.000000034 0.000000079 -0.000000196 24 6 0.000000012 0.000000043 -0.000000252 25 6 -0.000000250 0.000000090 0.000001621 26 6 0.000000060 -0.000000180 -0.000000278 27 6 -0.000000006 0.000000545 -0.000000066 28 6 0.000000030 0.000000119 -0.000000161 29 6 -0.000000031 0.000000814 0.000000085 30 6 -0.000000063 0.000000598 0.000000023 31 6 -0.000000050 0.000000909 0.000000162 32 1 0.000000144 -0.000000477 -0.000000715 33 1 -0.000000038 -0.000000459 0.000000435 34 1 0.000000004 -0.000000844 0.000000215 35 1 0.000000086 0.000000627 -0.000000760 36 1 0.000000133 0.000000417 -0.000000951 37 1 0.000000186 0.000000207 -0.000001287 38 1 -0.000000110 0.000000457 0.000000527 39 1 -0.000000050 0.000000802 0.000000092 40 1 0.000000094 -0.000000724 -0.000000400 41 1 -0.000000047 0.000000881 -0.000000010 42 1 -0.000000084 -0.000001077 0.000000941 43 1 0.000000140 -0.000001047 -0.000000509 44 1 -0.000000274 0.000000249 0.000001795 45 1 0.000000087 -0.000000567 -0.000000398 46 1 -0.000000020 0.000000696 -0.000000046 47 1 0.000000029 -0.000000064 -0.000000171 48 1 -0.000000079 0.000001211 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001795 RMS 0.000000508 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 0.000000020 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 20 27 DE= -9.09D-13 DEPred=-1.54D-11 R= 5.90D-02 Trust test= 5.90D-02 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 -1 0 Eigenvalues --- 0.00163 0.00235 0.00301 0.00385 0.00529 Eigenvalues --- 0.00616 0.00961 0.01264 0.01454 0.01497 Eigenvalues --- 0.01802 0.01902 0.01978 0.02056 0.02074 Eigenvalues --- 0.02136 0.02143 0.02167 0.02173 0.02182 Eigenvalues --- 0.02192 0.02204 0.02211 0.02225 0.02239 Eigenvalues --- 0.02247 0.02269 0.02277 0.02287 0.02417 Eigenvalues --- 0.02464 0.02514 0.02520 0.02876 0.03913 Eigenvalues --- 0.04838 0.04897 0.05260 0.05554 0.05633 Eigenvalues --- 0.05706 0.05831 0.06018 0.06517 0.06562 Eigenvalues --- 0.06965 0.08165 0.08319 0.09308 0.12545 Eigenvalues --- 0.14565 0.15041 0.15579 0.15964 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16007 Eigenvalues --- 0.16023 0.16079 0.16143 0.16874 0.17250 Eigenvalues --- 0.17739 0.18771 0.20198 0.22024 0.22176 Eigenvalues --- 0.22682 0.22972 0.23261 0.24000 0.24151 Eigenvalues --- 0.24325 0.24662 0.24807 0.24860 0.25019 Eigenvalues --- 0.25053 0.25501 0.25837 0.26550 0.26832 Eigenvalues --- 0.27739 0.28833 0.29345 0.30876 0.31179 Eigenvalues --- 0.32167 0.33089 0.33987 0.34464 0.34497 Eigenvalues --- 0.34503 0.34596 0.34777 0.35137 0.35286 Eigenvalues --- 0.35390 0.35408 0.35438 0.35493 0.35545 Eigenvalues --- 0.35577 0.35637 0.35821 0.35868 0.36081 Eigenvalues --- 0.36359 0.41216 0.41900 0.42470 0.42574 Eigenvalues --- 0.42986 0.44253 0.45034 0.45553 0.46512 Eigenvalues --- 0.46751 0.47007 0.47537 0.47696 0.47716 Eigenvalues --- 0.48771 0.49059 0.49511 0.50908 0.52215 Eigenvalues --- 0.53723 0.54166 0.55875 0.56772 0.61010 Eigenvalues --- 0.64406 0.66931 1.26590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-8.30936913D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63254787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 -0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13561 D102 0.01473 -0.00000 0.00000 -0.00000 -0.00000 0.01473 D103 0.00511 0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13048 -0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14036 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D124 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.168313D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726702 2.571939 2 9 0 -3.562989 -1.071735 1.753724 3 9 0 -7.004180 -1.083837 -1.411522 4 8 0 -0.860874 0.258448 -1.269394 5 7 0 -2.103460 2.031832 0.710600 6 7 0 1.541899 -1.033026 0.241345 7 7 0 -1.798978 2.729508 -0.403066 8 7 0 -3.482919 3.731107 0.711433 9 7 0 8.620920 0.986174 -1.665611 10 6 0 -1.547674 -0.221120 -0.144931 11 6 0 -0.889164 -1.576756 0.259134 12 6 0 -1.407286 0.798722 1.007991 13 6 0 -3.027264 -0.455952 -0.471875 14 6 0 -0.801476 -2.524456 -0.938169 15 6 0 0.471844 -1.400752 0.874601 16 6 0 -3.961823 -0.867184 0.477987 17 6 0 -3.505979 -0.269870 -1.770084 18 6 0 2.641016 -0.979570 1.066899 19 6 0 -5.299323 -1.084675 0.194692 20 6 0 -4.839753 -0.476104 -2.105845 21 6 0 -3.110440 2.639864 1.357029 22 6 0 2.392180 -1.322856 2.372488 23 6 0 -5.716749 -0.880303 -1.111874 24 6 0 3.933580 -0.568408 0.501216 25 6 0 -2.655879 3.736683 -0.357966 26 6 0 5.117454 -0.612694 1.250857 27 6 0 3.990436 -0.117267 -0.824695 28 6 0 6.322809 -0.213578 0.698914 29 6 0 5.191556 0.283465 -1.386936 30 6 0 6.367431 0.238914 -0.627068 31 6 0 7.609993 0.650980 -1.200524 32 1 0 -1.538706 -2.019640 1.021256 33 1 0 -0.345905 1.022479 1.144181 34 1 0 -1.815381 0.405584 1.939306 35 1 0 -0.137766 -2.106968 -1.696577 36 1 0 -1.789392 -2.680572 -1.379118 37 1 0 -0.406947 -3.493537 -0.621802 38 1 0 -1.036874 1.216819 -1.329795 39 1 0 -2.794832 0.038123 -2.528389 40 1 0 -5.988626 -1.401967 0.967889 41 1 0 -5.200501 -0.328855 -3.117471 42 1 0 -3.527714 2.261413 2.279971 43 1 0 3.074637 -1.355120 3.209628 44 1 0 -2.674845 4.499374 -1.124182 45 1 0 5.104022 -0.969920 2.275534 46 1 0 3.073675 -0.085996 -1.403057 47 1 0 7.234557 -0.252379 1.285448 48 1 0 5.227047 0.633131 -2.413338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732541 4.675546 0.000000 4 O 4.610882 4.267324 6.289844 0.000000 5 N 5.067326 3.584755 6.182868 2.934159 0.000000 6 N 2.560374 5.324347 8.704597 3.118262 4.785624 7 N 5.929257 4.713059 6.530904 2.781492 1.348967 8 N 7.147323 4.915291 6.331659 4.781020 2.188708 9 N 9.349955 12.820861 15.763669 9.517930 11.034134 10 C 3.857811 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104542 6.358260 2.388550 3.834090 12 C 3.665456 2.949879 6.381480 2.403527 1.446949 13 C 5.007363 2.370544 4.134373 2.416537 2.905294 14 C 3.915885 4.121000 6.385373 2.803176 5.017307 15 C 1.749068 4.142582 7.824175 3.020893 4.294382 16 C 5.218506 1.352190 3.587912 3.733132 3.451365 17 C 6.245470 3.614341 3.609503 2.743427 3.663152 18 C 2.536987 6.242587 9.959078 4.387960 5.630768 19 C 6.522255 2.333582 2.342320 4.862854 4.493586 20 C 7.387961 4.108671 2.352906 4.131669 4.659335 21 C 5.947322 3.760072 6.057395 4.198784 1.342230 22 C 1.712244 5.992492 10.132494 5.132854 5.850349 23 C 7.481950 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617129 11.115702 5.177407 6.576545 25 C 7.068701 5.329444 6.576862 4.018813 2.086508 26 C 4.705983 8.707105 12.419511 6.546065 7.708891 27 C 4.969022 8.038251 11.052610 4.886116 6.641636 28 C 6.079708 9.978880 13.521092 7.463401 8.720322 29 C 6.287105 9.399062 12.272167 6.053623 7.789333 30 C 6.764804 10.295591 13.459755 7.256815 8.761273 31 C 8.190139 11.684642 14.718294 8.480237 9.995515 32 H 2.772007 2.352181 6.055208 3.300943 4.102424 33 H 3.282712 3.886760 7.436452 2.583463 2.072629 34 H 3.387929 2.295876 6.353744 3.350894 2.058493 35 H 4.374440 4.970758 6.948071 2.510093 5.175725 36 H 4.787458 3.943184 5.453863 3.084157 5.164525 37 H 3.825928 4.633449 7.067799 3.834426 5.931540 38 H 5.200574 4.596393 6.395970 0.976267 2.442348 39 H 6.451720 4.489805 4.497198 2.318147 3.865737 40 H 6.925031 2.571051 2.606560 5.835774 5.191502 41 H 8.343606 5.192482 2.594902 4.753175 5.460644 42 H 5.848566 3.374619 6.074836 4.870512 2.131696 43 H 2.448292 6.801326 11.091040 6.176851 6.673026 44 H 8.005506 6.333119 7.070923 4.614870 3.127565 45 H 4.438826 8.683302 12.657643 7.046659 7.962873 46 H 4.892590 7.415002 10.127138 3.951859 5.979588 47 H 6.782687 10.838709 14.515736 8.504362 9.630506 48 H 7.110080 9.876016 12.391711 6.205786 8.090221 6 7 8 9 10 6 N 0.000000 7 N 5.072809 0.000000 8 N 6.940226 2.254099 0.000000 9 N 7.604353 10.639902 12.636768 0.000000 10 C 3.217742 2.972540 4.483150 10.352311 0.000000 11 C 2.491190 4.450863 5.924994 10.035684 1.560337 12 C 3.555381 2.423311 3.604869 10.380183 1.545644 13 C 4.660359 3.414759 4.374849 11.797666 1.533370 14 C 3.017785 5.374522 7.003099 10.081431 2.547822 15 C 1.296631 4.883453 6.480953 8.863269 2.551358 16 C 5.511303 4.288397 4.629053 12.897883 2.575566 17 C 5.487197 3.711988 4.708107 12.192221 2.545281 18 C 1.375665 5.969221 7.734301 6.862216 4.425935 19 C 6.841576 5.211307 5.172824 14.195855 3.864704 20 C 6.822385 4.735157 5.242011 13.547021 3.840310 21 C 6.031511 2.196793 1.321494 12.226850 3.589338 22 C 2.312736 6.456869 7.925808 7.773999 4.803506 23 C 7.385289 5.374204 5.438708 14.469247 4.330206 24 C 2.450213 6.675043 8.575225 5.392867 5.530123 25 C 6.382056 1.323146 1.351902 11.680815 4.115544 26 C 3.739036 7.857660 9.650182 4.830780 6.820960 27 C 2.823188 6.465231 8.545215 4.833850 5.580638 28 C 4.872162 8.708590 10.569437 3.508803 7.915594 29 C 4.207665 7.471191 9.567440 3.511695 6.871274 30 C 5.065346 8.540695 10.536431 2.591367 7.943109 31 C 6.460390 9.668763 11.670281 1.162167 9.259466 32 H 3.327431 4.964961 6.078409 10.930333 2.143536 33 H 2.933260 2.723847 4.167109 9.396818 2.156988 34 H 4.027902 3.299636 3.917584 11.056622 2.192822 35 H 2.780318 5.274874 7.146446 9.288868 2.819906 36 H 4.054357 5.497430 6.953277 11.040910 2.762345 37 H 3.255325 6.380587 7.964584 10.132114 3.498197 38 H 3.765681 1.930766 4.058496 9.666383 1.931964 39 H 5.256046 3.571033 4.960650 11.487497 2.702496 40 H 7.574482 6.041668 5.717761 15.035869 4.728088 41 H 7.565545 5.319017 5.838997 13.959545 4.710706 42 H 6.380461 3.225883 2.149958 12.836789 3.995456 43 H 3.356148 7.313540 8.666731 7.746667 5.822781 44 H 7.088938 2.102279 2.147719 11.841876 4.951010 45 H 4.102515 8.277203 9.913709 5.632717 7.117894 46 H 2.438701 5.715750 7.875930 5.656006 4.791452 47 H 5.840027 9.661651 11.448229 3.487802 8.898008 48 H 4.837741 7.602698 9.758337 3.493152 7.195294 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529496 3.898469 3.074129 0.000000 15 C 1.504035 2.895964 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839251 4.483236 17 C 3.559971 3.641991 1.396117 3.617953 4.908801 18 C 3.670325 4.422052 5.896727 4.272905 2.218035 19 C 4.437994 4.399612 2.449868 4.856642 5.819668 20 C 4.734100 4.806556 2.440365 4.676205 6.160445 21 C 4.890739 2.532265 3.596649 6.104872 5.421445 22 C 3.911260 4.560579 6.181609 4.754338 2.436683 23 C 5.066585 5.087674 2.796963 5.185878 6.520401 24 C 4.932974 5.536309 7.029431 5.321533 3.579920 25 C 5.633358 3.472238 4.210593 6.555708 6.139634 26 C 6.163797 6.680068 8.326392 6.593967 4.726976 27 C 5.207235 5.773489 7.034721 5.363754 4.112837 28 C 7.352838 7.802220 9.426205 7.666527 5.972775 29 C 6.568495 7.038883 8.302594 6.633418 5.497892 30 C 7.532608 7.964485 9.421635 7.689358 6.300909 31 C 8.906688 9.284971 10.719490 8.994723 7.711610 32 H 1.094934 2.821456 2.624950 2.153531 2.108753 33 H 2.799011 1.093227 3.462236 4.138173 2.571659 34 H 2.758719 1.090160 2.832790 4.230012 3.102876 35 H 2.161141 4.167661 3.546117 1.090867 2.735200 36 H 2.170873 4.236718 2.702656 1.093063 3.439531 37 H 2.163939 4.698978 4.014407 1.093096 2.718685 38 H 3.217230 2.403591 2.737853 3.769074 3.739955 39 H 3.742951 3.874245 2.127766 3.615118 4.931721 40 H 5.151445 5.082648 3.426008 5.639110 6.461143 41 H 5.616613 5.716585 3.426120 5.377867 7.018625 42 H 5.077131 2.872910 3.899638 6.379133 5.602051 43 H 4.946338 5.438187 7.182977 5.796190 3.496994 44 H 6.482404 4.455074 5.010485 7.271747 6.979130 45 H 6.352355 6.865268 8.598269 6.900680 4.858529 46 H 4.548554 5.164774 6.182671 4.602065 3.699437 47 H 8.294706 8.709951 10.413193 8.642027 6.871815 48 H 7.030913 7.466410 8.549212 6.963445 6.128554 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630003 6.807180 0.000000 19 C 1.384363 2.782145 7.988790 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714426 4.289736 6.801744 4.473749 4.969032 22 C 6.646061 7.284089 1.372708 7.997420 8.548292 23 C 2.368036 2.386079 8.637658 1.386769 1.385813 24 C 7.901089 7.784277 1.469617 9.252404 9.152959 25 C 4.857973 4.332345 7.233974 5.526185 5.056872 26 C 9.115667 9.143698 2.510216 10.480815 10.508667 27 C 8.093070 7.557333 2.478432 9.395458 8.929856 28 C 10.307748 10.134308 3.778592 11.665633 11.512531 29 C 9.412029 8.723537 3.757901 10.697284 10.085679 30 C 10.446918 9.952365 4.270877 11.770315 11.326914 31 C 11.791063 11.168582 5.700056 13.099984 12.533399 32 H 2.737662 3.837113 4.307424 3.962273 4.801893 33 H 4.133946 4.488783 3.596647 5.466075 5.744831 34 H 2.891818 4.132062 4.747549 4.171619 5.127129 35 H 4.570471 3.837342 4.077923 5.591391 4.993586 36 H 3.384771 2.985132 5.339000 4.164538 3.833081 37 H 4.554603 4.616772 4.296722 5.514038 5.563906 38 H 4.020755 2.915575 4.908680 5.078327 4.234398 39 H 3.349589 1.084259 6.596229 3.866306 2.150505 40 H 2.152655 3.865446 8.640540 1.083350 3.409542 41 H 3.840760 2.165719 8.911890 3.398743 1.084071 42 H 3.636443 4.776066 7.073100 4.322417 5.333931 43 H 7.563843 8.323449 2.218187 8.904279 9.574157 44 H 5.746582 4.884021 7.942168 6.309431 5.514151 45 H 9.242905 9.538827 2.743591 10.610026 10.877454 46 H 7.324399 6.592448 2.662020 8.582381 7.954146 47 H 11.242283 11.166723 4.655877 12.608751 12.543519 48 H 9.749156 8.803120 4.626057 10.979851 10.132393 21 22 23 24 25 21 C 0.000000 22 C 6.856612 0.000000 23 C 5.027913 8.836932 0.000000 24 C 7.787403 2.539048 9.789188 0.000000 25 C 2.085868 7.650961 5.590515 7.917890 0.000000 26 C 8.848087 3.031420 11.092073 1.401956 9.051525 27 C 7.923644 3.772247 9.741362 1.401714 7.697030 28 C 9.877319 4.413750 12.193213 2.423510 9.866022 29 C 9.055667 4.954800 10.973656 2.423491 8.635145 30 C 9.976534 5.219107 12.145579 2.801504 9.681267 31 C 11.199305 6.624803 13.414722 4.230702 10.752656 32 H 4.928902 4.214641 4.827461 5.685282 6.023752 33 H 3.209968 3.808732 6.128322 4.610674 3.867730 34 H 2.647307 4.569323 5.117019 6.005607 4.132810 35 H 6.379163 4.855177 5.742094 4.875789 6.502387 36 H 6.126884 5.779575 4.328571 6.383518 6.555510 37 H 6.988795 4.638183 5.938279 5.353291 7.576502 38 H 3.680184 5.649359 5.132898 5.589727 3.148864 39 H 4.686698 7.264706 3.374555 7.403912 4.290617 40 H 4.977126 8.498062 2.161358 9.968088 6.266643 41 H 5.762187 9.422128 2.143135 9.827702 5.533405 42 H 1.081279 6.921032 5.115356 8.175742 3.145668 43 H 7.592576 1.080552 9.807615 2.948252 8.455353 44 H 3.131122 8.473476 6.180150 8.485023 1.081269 45 H 9.019512 2.736431 11.338945 2.163181 9.450053 46 H 7.300115 4.031005 8.831040 2.144391 6.966555 47 H 10.741935 5.077026 13.186272 3.407542 10.790466 48 H 9.367835 5.896311 11.124341 3.407547 8.717632 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807105 6.131718 8.072743 7.510000 8.386002 33 H 5.703811 4.896870 6.796899 6.133202 6.987143 34 H 7.040955 6.451401 8.255426 7.757317 8.577439 35 H 6.207863 4.664883 7.145791 5.849078 6.997471 36 H 7.674465 6.346993 8.729953 7.584142 8.696133 37 H 6.505776 5.547733 7.602108 6.796647 7.734560 38 H 6.919728 5.225778 7.767022 6.298234 7.501590 39 H 8.792641 6.997612 9.675237 8.071276 9.359615 40 H 11.137685 10.219857 12.371582 11.549127 12.566165 41 H 11.208170 9.474963 12.139389 10.552940 11.846583 42 H 9.168342 8.474647 10.279013 9.663547 10.509769 43 H 2.925932 4.318186 4.261152 5.319277 5.301289 44 H 9.617379 8.113509 10.319562 8.928784 10.008066 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406262 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302528 3.269920 0.000000 34 H 9.937627 2.607888 1.781051 0.000000 35 H 8.238939 3.058901 4.231627 4.727257 0.000000 36 H 9.973945 2.502293 4.707789 4.531774 1.776983 37 H 9.043411 2.480502 4.849415 4.872998 1.774873 38 H 8.666326 4.031618 2.575997 3.457050 3.462728 39 H 10.507103 4.290947 4.522607 4.588535 3.514730 40 H 13.922609 4.492900 6.144048 4.650470 6.467532 41 H 12.990133 5.778976 6.599613 6.129392 5.550849 42 H 11.779467 4.885481 3.598456 2.547987 6.810832 43 H 6.636515 5.149126 4.649640 5.350334 5.912331 44 H 10.981524 6.956382 4.760066 5.184858 7.099870 45 H 4.581505 6.841123 5.911964 7.062804 6.674346 46 H 4.600254 5.557908 4.405754 5.942719 3.805764 47 H 2.671529 8.953388 7.688213 9.097352 8.165973 48 H 2.673887 8.037975 6.623090 8.282093 6.066556 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969681 4.804739 0.000000 39 H 3.118178 4.670085 2.432359 0.000000 40 H 4.977634 6.169029 6.054522 4.949560 0.000000 41 H 4.493118 6.262727 4.787555 2.503784 4.296846 42 H 6.390141 7.160930 4.508421 5.347939 4.604128 43 H 6.817052 5.601260 6.642722 8.325661 9.336505 44 H 7.238828 8.323603 3.674288 4.678563 7.084048 45 H 7.987614 6.718183 7.449217 9.299771 11.177810 46 H 5.511971 4.933197 4.312692 5.976718 9.459306 47 H 9.717391 8.516766 8.798558 10.733983 13.276858 48 H 7.828195 7.209777 6.383687 8.044738 11.889728 41 42 43 44 45 41 H 0.000000 42 H 6.216115 0.000000 43 H 10.467250 7.585157 0.000000 44 H 5.802063 4.162224 9.279738 0.000000 45 H 11.648119 9.216746 2.267005 10.098615 0.000000 46 H 8.453413 7.915387 4.784092 7.358592 4.293678 47 H 13.191749 11.096607 4.714174 11.250854 2.456484 48 H 10.495474 10.065996 6.340643 8.890987 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off 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 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1736896585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 3495 3070. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1363 248. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000069 -0.000000882 -0.000000750 2 9 0.000000046 -0.000000870 -0.000000352 3 9 0.000000184 0.000000138 -0.000000193 4 8 -0.000000036 0.000000363 -0.000000005 5 7 -0.000000068 -0.000000436 0.000000674 6 7 0.000000240 0.000000124 -0.000000465 7 7 -0.000000011 0.000000159 0.000001228 8 7 -0.000000173 -0.000000197 0.000001593 9 7 0.000000025 0.000001152 0.000000240 10 6 0.000000135 0.000000026 0.000000104 11 6 0.000000028 -0.000000106 -0.000000508 12 6 -0.000000116 -0.000000268 0.000000419 13 6 0.000000028 -0.000000010 -0.000000327 14 6 0.000000175 0.000000133 -0.000001061 15 6 0.000000032 -0.000000474 -0.000000241 16 6 -0.000000244 -0.000000551 0.000000061 17 6 -0.000000087 0.000000467 -0.000000131 18 6 -0.000000107 -0.000000357 -0.000000309 19 6 0.000000306 -0.000000355 -0.000000145 20 6 -0.000000120 0.000000478 0.000000047 21 6 -0.000000063 -0.000000974 0.000001175 22 6 0.000000252 -0.000000773 -0.000000482 23 6 -0.000000082 0.000000144 -0.000000504 24 6 0.000000135 0.000000049 -0.000000125 25 6 -0.000000379 -0.000000295 0.000001414 26 6 0.000000215 -0.000000210 -0.000000238 27 6 -0.000000021 0.000000681 -0.000000357 28 6 -0.000000094 0.000000017 0.000000018 29 6 -0.000000019 0.000000813 0.000000145 30 6 0.000000172 0.000000687 -0.000000150 31 6 -0.000000466 0.000000821 0.000000310 32 1 0.000000143 -0.000000425 -0.000000723 33 1 -0.000000079 -0.000000472 0.000000446 34 1 0.000000009 -0.000000890 0.000000183 35 1 0.000000110 0.000000681 -0.000000762 36 1 0.000000133 0.000000448 -0.000000924 37 1 0.000000145 0.000000248 -0.000001252 38 1 -0.000000109 0.000000444 0.000000559 39 1 0.000000018 0.000000794 0.000000136 40 1 0.000000062 -0.000000732 -0.000000403 41 1 -0.000000050 0.000000880 -0.000000018 42 1 -0.000000165 -0.000001010 0.000001002 43 1 0.000000118 -0.000001028 -0.000000592 44 1 -0.000000269 0.000000275 0.000001773 45 1 0.000000073 -0.000000589 -0.000000480 46 1 0.000000000 0.000000721 -0.000000017 47 1 0.000000029 -0.000000093 -0.000000180 48 1 -0.000000124 0.000001255 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001773 RMS 0.000000521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000065 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 20 28 DE= -3.18D-12 DEPred=-5.17D-12 R= 6.16D-01 Trust test= 6.16D-01 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00136 0.00294 0.00299 0.00367 0.00525 Eigenvalues --- 0.00640 0.00951 0.01245 0.01447 0.01499 Eigenvalues --- 0.01801 0.01913 0.01994 0.02059 0.02074 Eigenvalues --- 0.02136 0.02142 0.02168 0.02173 0.02181 Eigenvalues --- 0.02193 0.02207 0.02212 0.02223 0.02239 Eigenvalues --- 0.02247 0.02269 0.02277 0.02287 0.02426 Eigenvalues --- 0.02467 0.02517 0.02523 0.02879 0.03908 Eigenvalues --- 0.04829 0.04896 0.05191 0.05553 0.05631 Eigenvalues --- 0.05709 0.05819 0.06011 0.06504 0.06549 Eigenvalues --- 0.06946 0.08149 0.08343 0.09330 0.12514 Eigenvalues --- 0.14598 0.15298 0.15507 0.15967 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16007 Eigenvalues --- 0.16023 0.16085 0.16175 0.16911 0.17297 Eigenvalues --- 0.17746 0.18790 0.20056 0.22046 0.22196 Eigenvalues --- 0.22684 0.22959 0.23305 0.24012 0.24161 Eigenvalues --- 0.24392 0.24662 0.24821 0.24875 0.25019 Eigenvalues --- 0.25049 0.25568 0.25841 0.26551 0.26797 Eigenvalues --- 0.27732 0.28802 0.29315 0.30856 0.31134 Eigenvalues --- 0.32235 0.33062 0.34001 0.34468 0.34498 Eigenvalues --- 0.34513 0.34611 0.34777 0.35216 0.35292 Eigenvalues --- 0.35389 0.35409 0.35436 0.35498 0.35542 Eigenvalues --- 0.35584 0.35650 0.35842 0.35864 0.36057 Eigenvalues --- 0.36346 0.41432 0.41940 0.42474 0.42610 Eigenvalues --- 0.42968 0.44392 0.45035 0.45567 0.46477 Eigenvalues --- 0.46739 0.47300 0.47575 0.47692 0.47787 Eigenvalues --- 0.48879 0.49022 0.49670 0.51144 0.52286 Eigenvalues --- 0.53671 0.54105 0.56017 0.56753 0.60909 Eigenvalues --- 0.64421 0.66839 1.26647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-6.58395502D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36473408D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 -0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 -0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 0.00000 0.00000 1.85596 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 -0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89472 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94473 -0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93101 A32 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 -0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 -0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 -0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 -0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 -0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 -0.00000 -0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 -0.00000 0.00000 0.00000 0.00000 2.12249 A68 2.15643 -0.00000 0.00000 -0.00000 -0.00000 2.15643 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 -0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 3.12694 -0.00000 0.00000 -0.00001 -0.00001 3.12694 D3 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 0.00000 0.00000 -0.00001 -0.00001 3.13228 D5 -2.79238 -0.00000 0.00000 0.00001 0.00001 -2.79237 D6 -0.71241 0.00000 0.00000 0.00001 0.00001 -0.71240 D7 1.41114 0.00000 0.00000 0.00001 0.00001 1.41115 D8 3.10118 -0.00000 0.00000 0.00000 0.00000 3.10118 D9 0.00208 -0.00000 0.00000 -0.00000 -0.00000 0.00207 D10 -0.99656 0.00000 0.00000 -0.00000 -0.00000 -0.99656 D11 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D103 0.00511 -0.00000 0.00000 0.00000 0.00000 0.00512 D104 -3.12773 0.00000 0.00000 0.00001 0.00001 -3.12772 D105 3.13649 -0.00000 0.00000 -0.00001 -0.00001 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00001 -0.00001 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00001 -0.00001 -0.00426 D108 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13931 D109 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 0.00000 0.00000 -0.00001 -0.00001 3.13048 D112 -0.00704 -0.00000 0.00000 -0.00001 -0.00001 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00080 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000454 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-3.856573D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726725 2.571944 2 9 0 -3.562982 -1.071713 1.753741 3 9 0 -7.004192 -1.083841 -1.411486 4 8 0 -0.860879 0.258413 -1.269414 5 7 0 -2.103439 2.031838 0.710559 6 7 0 1.541893 -1.033029 0.241353 7 7 0 -1.798950 2.729494 -0.403117 8 7 0 -3.482873 3.731133 0.711372 9 7 0 8.620897 0.986250 -1.665581 10 6 0 -1.547674 -0.221133 -0.144938 11 6 0 -0.889169 -1.576767 0.259144 12 6 0 -1.407276 0.798725 1.007967 13 6 0 -3.027267 -0.455963 -0.471870 14 6 0 -0.801484 -2.524481 -0.938149 15 6 0 0.471839 -1.400761 0.874609 16 6 0 -3.961823 -0.867177 0.478003 17 6 0 -3.505989 -0.269897 -1.770079 18 6 0 2.641012 -0.979582 1.066904 19 6 0 -5.299325 -1.084665 0.194719 20 6 0 -4.839765 -0.476129 -2.105829 21 6 0 -3.110408 2.639893 1.356982 22 6 0 2.392181 -1.322880 2.372490 23 6 0 -5.716758 -0.880309 -1.111848 24 6 0 3.933573 -0.568409 0.501223 25 6 0 -2.655839 3.736679 -0.358031 26 6 0 5.117466 -0.612803 1.250827 27 6 0 3.990406 -0.117145 -0.824647 28 6 0 6.322817 -0.213668 0.698890 29 6 0 5.191522 0.283607 -1.386882 30 6 0 6.367416 0.238951 -0.627049 31 6 0 7.609974 0.651038 -1.200499 32 1 0 -1.538712 -2.019641 1.021271 33 1 0 -0.345893 1.022476 1.144154 34 1 0 -1.815374 0.405604 1.939289 35 1 0 -0.137772 -2.107004 -1.696561 36 1 0 -1.789401 -2.680596 -1.379097 37 1 0 -0.406960 -3.493560 -0.621770 38 1 0 -1.036865 1.216785 -1.329824 39 1 0 -2.794844 0.038081 -2.528392 40 1 0 -5.988625 -1.401943 0.967925 41 1 0 -5.200519 -0.328892 -3.117456 42 1 0 -3.527685 2.261462 2.279931 43 1 0 3.074641 -1.355144 3.209628 44 1 0 -2.674797 4.499359 -1.124258 45 1 0 5.104052 -0.970137 2.275467 46 1 0 3.073631 -0.085794 -1.402983 47 1 0 7.234581 -0.252555 1.285394 48 1 0 5.226995 0.633371 -2.413251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429020 0.000000 3 F 8.732539 4.675546 0.000000 4 O 4.610898 4.267325 6.289843 0.000000 5 N 5.067353 3.584763 6.182871 2.934158 0.000000 6 N 2.560374 5.324336 8.704597 3.118261 4.785604 7 N 5.929280 4.713069 6.530916 2.781490 1.348967 8 N 7.147351 4.915311 6.331680 4.781019 2.188708 9 N 9.349952 12.820838 15.763668 9.517918 11.034069 10 C 3.857824 2.896538 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358260 2.388550 3.834091 12 C 3.665481 2.949880 6.381479 2.403529 1.446949 13 C 5.007369 2.370545 4.134373 2.416536 2.905297 14 C 3.915875 4.121004 6.385379 2.803170 5.017306 15 C 1.749067 4.142575 7.824175 3.020899 4.294381 16 C 5.218507 1.352190 3.587912 3.733132 3.451371 17 C 6.245476 3.614341 3.609503 2.743426 3.663153 18 C 2.536987 6.242578 9.959078 4.387966 5.630759 19 C 6.522254 2.333582 2.342320 4.862854 4.493592 20 C 7.387964 4.108671 2.352906 4.131668 4.659337 21 C 5.947351 3.760088 6.057405 4.198784 1.342230 22 C 1.712244 5.992487 10.132494 5.132870 5.850363 23 C 7.481949 3.589845 1.337420 4.990098 4.985763 24 C 3.978311 7.617116 11.115702 5.177408 6.576521 25 C 7.068727 5.329459 6.576880 4.018810 2.086508 26 C 4.705983 8.707107 12.419516 6.546086 7.708923 27 C 4.969020 8.038219 11.052604 4.886084 6.641531 28 C 6.079707 9.978877 13.521097 7.463415 8.720335 29 C 6.287102 9.399029 12.272161 6.053593 7.789225 30 C 6.764802 10.295572 13.459755 7.256807 8.761223 31 C 8.190136 11.684621 14.718294 8.480227 9.995457 32 H 2.772005 2.352179 6.055203 3.300943 4.102431 33 H 3.282739 3.886758 7.436451 2.583469 2.072628 34 H 3.387956 2.295873 6.353737 3.350895 2.058493 35 H 4.374431 4.970762 6.948083 2.510087 5.175720 36 H 4.787450 3.943193 5.453872 3.084147 5.164525 37 H 3.825910 4.633451 7.067804 3.834421 5.931540 38 H 5.200591 4.596397 6.395978 0.976267 2.442346 39 H 6.451728 4.489805 4.497199 2.318145 3.865736 40 H 6.925026 2.571051 2.606561 5.835773 5.191508 41 H 8.343610 5.192482 2.594902 4.753174 5.460645 42 H 5.848597 3.374637 6.074842 4.870514 2.131697 43 H 2.448294 6.801322 11.091040 6.176868 6.673043 44 H 8.005530 6.333135 7.070946 4.614866 3.127565 45 H 4.438826 8.683317 12.657650 7.046695 7.962959 46 H 4.892587 7.414956 10.127125 3.951795 5.979421 47 H 6.782688 10.838715 14.515745 8.504387 9.630551 48 H 7.110077 9.875973 12.391702 6.205736 8.090066 6 7 8 9 10 6 N 0.000000 7 N 5.072785 0.000000 8 N 6.940203 2.254099 0.000000 9 N 7.604354 10.639828 12.636675 0.000000 10 C 3.217735 2.972540 4.483154 10.352293 0.000000 11 C 2.491190 4.450861 5.924998 10.035686 1.560337 12 C 3.555364 2.423311 3.604870 10.380139 1.545644 13 C 4.660355 3.414766 4.374861 11.797655 1.533370 14 C 3.017792 5.374518 7.003104 10.081451 2.547821 15 C 1.296631 4.883449 6.480951 8.863269 2.551359 16 C 5.511297 4.288407 4.629072 12.897868 2.575567 17 C 5.487197 3.711996 4.708117 12.192219 2.545282 18 C 1.375665 5.969210 7.734287 6.862215 4.425934 19 C 6.841572 5.211319 5.172846 14.195844 3.864705 20 C 6.822387 4.735166 5.242025 13.547022 3.840310 21 C 6.031491 2.196793 1.321494 12.226772 3.589342 22 C 2.312736 6.456881 7.925820 7.773996 4.803514 23 C 7.385288 5.374215 5.438728 14.469244 4.330206 24 C 2.450212 6.675014 8.575191 5.392867 5.530117 25 C 6.382032 1.323146 1.351902 11.680725 4.115546 26 C 3.739031 7.857690 9.650214 4.830780 6.820972 27 C 2.823193 6.465112 8.545086 4.833850 5.580604 28 C 4.872159 8.708601 10.569446 3.508803 7.915601 29 C 4.207669 7.471068 9.567300 3.511694 6.871241 30 C 5.065346 8.540637 10.536361 2.591367 7.943095 31 C 6.460390 9.668695 11.670197 1.162167 9.259450 32 H 3.327432 4.964966 6.078420 10.930335 2.143537 33 H 2.933237 2.723846 4.167106 9.396768 2.156989 34 H 4.027889 3.299636 3.917585 11.056581 2.192821 35 H 2.780324 5.274866 7.146445 9.288889 2.819905 36 H 4.054362 5.497427 6.953285 11.040930 2.762343 37 H 3.255338 6.380583 7.964590 10.132149 3.498196 38 H 3.765668 1.930763 4.058494 9.666347 1.931966 39 H 5.256049 3.571037 4.960654 11.487498 2.702495 40 H 7.574477 6.041680 5.717786 15.035856 4.728089 41 H 7.565548 5.319025 5.839009 13.959552 4.710706 42 H 6.380445 3.225883 2.149958 12.836716 3.995461 43 H 3.356148 7.313555 8.666746 7.746661 5.822791 44 H 7.088913 2.102279 2.147719 11.841777 4.951012 45 H 4.102506 8.277289 9.913809 5.632718 7.117923 46 H 2.438712 5.715559 7.875733 5.656006 4.791393 47 H 5.840023 9.661696 11.448279 3.487803 8.898025 48 H 4.837747 7.602517 9.758135 3.493151 7.195246 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529497 3.898468 3.074132 0.000000 15 C 1.504035 2.895962 3.866444 2.483987 0.000000 16 C 3.161110 3.095449 1.394543 3.839255 4.483232 17 C 3.559971 3.641990 1.396117 3.617955 4.908803 18 C 3.670325 4.422045 5.896727 4.272906 2.218035 19 C 4.437994 4.399612 2.449868 4.856648 5.819666 20 C 4.734101 4.806555 2.440365 4.676210 6.160446 21 C 4.890743 2.532266 3.596657 6.104876 5.421445 22 C 3.911260 4.560593 6.181614 4.754332 2.436683 23 C 5.066585 5.087672 2.796963 5.185884 6.520400 24 C 4.932974 5.536291 7.029427 5.321539 3.579920 25 C 5.633359 3.472238 4.210602 6.555707 6.139631 26 C 6.163792 6.680094 8.326402 6.593944 4.726972 27 C 5.207240 5.773410 7.034698 5.363801 4.112840 28 C 7.352834 7.802231 9.426211 7.666513 5.972772 29 C 6.568501 7.038806 8.302572 6.633464 5.497894 30 C 7.532609 7.964450 9.421627 7.689374 6.300909 31 C 8.906689 9.284931 10.719480 8.994742 7.711610 32 H 1.094934 2.821461 2.624948 2.153530 2.108753 33 H 2.799009 1.093227 3.462237 4.138170 2.571656 34 H 2.758720 1.090160 2.832785 4.230014 3.102876 35 H 2.161141 4.167658 3.546122 1.090867 2.735200 36 H 2.170873 4.236718 2.702659 1.093063 3.439532 37 H 2.163939 4.698978 4.014408 1.093096 2.718685 38 H 3.217229 2.403590 2.737859 3.769070 3.739955 39 H 3.742951 3.874244 2.127765 3.615118 4.931724 40 H 5.151445 5.082648 3.426008 5.639117 6.461139 41 H 5.616614 5.716584 3.426120 5.377871 7.018628 42 H 5.077139 2.872912 3.899644 6.379142 5.602053 43 H 4.946339 5.438202 7.182982 5.796184 3.496995 44 H 6.482405 4.455074 5.010496 7.271744 6.979126 45 H 6.352343 6.865334 8.598289 6.900628 4.858522 46 H 4.548565 5.164647 6.182633 4.602149 3.699443 47 H 8.294700 8.709986 10.413207 8.641998 6.871812 48 H 7.030922 7.466299 8.549178 6.963513 6.128558 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629998 6.807183 0.000000 19 C 1.384364 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141359 2.423641 0.000000 21 C 3.714439 4.289741 6.801733 4.473762 4.969038 22 C 6.646060 7.284096 1.372708 7.997419 8.548297 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901081 7.784279 1.469616 9.252399 9.152961 25 C 4.857987 4.332354 7.233961 5.526202 5.056885 26 C 9.115671 9.143710 2.510215 10.480819 10.508677 27 C 8.093046 7.557321 2.478432 9.395441 8.929849 28 C 10.307749 10.134318 3.778591 11.665634 11.512540 29 C 9.412005 8.723526 3.757900 10.697266 10.085673 30 C 10.446906 9.952365 4.270876 11.770306 11.326916 31 C 11.791049 11.168580 5.700055 13.099974 12.533401 32 H 2.737659 3.837110 4.307424 3.962269 4.801889 33 H 4.133945 4.488785 3.596637 5.466074 5.744832 34 H 2.891812 4.132057 4.747544 4.171612 5.127122 35 H 4.570477 3.837350 4.077923 5.591399 4.993595 36 H 3.384779 2.985132 5.339001 4.164548 3.833085 37 H 4.554606 4.616773 4.296725 5.514042 5.563909 38 H 4.020761 2.915582 4.908678 5.078333 4.234405 39 H 3.349589 1.084259 6.596235 3.866306 2.150506 40 H 2.152655 3.865446 8.640534 1.083350 3.409542 41 H 3.840760 2.165719 8.911895 3.398743 1.084071 42 H 3.636455 4.776068 7.073091 4.322428 5.333934 43 H 7.563843 8.323457 2.218186 8.904277 9.574162 44 H 5.746598 4.884032 7.942154 6.309451 5.514168 45 H 9.242920 9.538846 2.743589 10.610037 10.877467 46 H 7.324362 6.592423 2.662021 8.582353 7.954130 47 H 11.242291 11.166739 4.655876 12.608758 12.543533 48 H 9.749122 8.803100 4.626057 10.979826 10.132382 21 22 23 24 25 21 C 0.000000 22 C 6.856626 0.000000 23 C 5.027922 8.836932 0.000000 24 C 7.787374 2.539047 9.789186 0.000000 25 C 2.085868 7.650974 5.590531 7.917857 0.000000 26 C 8.848120 3.031422 11.092079 1.401956 9.051558 27 C 7.923530 3.772242 9.741352 1.401714 7.696899 28 C 9.877330 4.413750 12.193218 2.423510 9.866033 29 C 9.055546 4.954795 10.973646 2.423491 8.635005 30 C 9.976475 5.219104 12.145577 2.801503 9.681198 31 C 11.199235 6.624800 13.414719 4.230701 10.752575 32 H 4.928913 4.214640 4.827457 5.685282 6.023759 33 H 3.209966 3.808747 6.128322 4.610651 3.867727 34 H 2.647308 4.569337 5.117012 6.005591 4.132811 35 H 6.379163 4.855171 5.742104 4.875795 6.502380 36 H 6.126891 5.779570 4.328579 6.383523 6.555510 37 H 6.988801 4.638172 5.938283 5.353303 7.576501 38 H 3.680182 5.649371 5.132905 5.589715 3.148860 39 H 4.686699 7.264716 3.374555 7.403917 4.290620 40 H 4.977142 8.498057 2.161358 9.968080 6.266663 41 H 5.762191 9.422134 2.143135 9.827708 5.533416 42 H 1.081279 6.921046 5.115362 8.175716 3.145668 43 H 7.592592 1.080552 9.807615 2.948250 8.455369 44 H 3.131122 8.473487 6.180170 8.484988 1.081269 45 H 9.019605 2.736437 11.338955 2.163180 9.450150 46 H 7.299939 4.030999 8.831022 2.144392 6.966351 47 H 10.741982 5.077028 13.186282 3.407542 10.790517 48 H 9.367661 5.896305 11.124325 3.407547 8.717426 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807099 6.131725 8.072739 7.510007 8.386004 33 H 5.703842 4.896774 6.796912 6.133110 6.987101 34 H 7.040980 6.451332 8.255437 7.757247 8.577407 35 H 6.207838 4.664935 7.145776 5.849127 6.997487 36 H 7.674443 6.347036 8.729940 7.584184 8.696148 37 H 6.505741 5.547807 7.602088 6.796719 7.734587 38 H 6.919751 5.225708 7.767033 6.298165 7.501562 39 H 8.792656 6.997603 9.675251 8.071268 9.359618 40 H 11.137686 10.219837 12.371580 11.549108 12.566154 41 H 11.208181 9.474962 12.139401 10.552941 11.846590 42 H 9.168374 8.474542 10.279025 9.663436 10.509714 43 H 2.925937 4.318177 4.261153 5.319267 5.301283 44 H 9.617411 8.113372 10.319572 8.928634 10.007992 45 H 1.085243 3.402721 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406262 2.156616 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302481 3.269922 0.000000 34 H 9.937590 2.607895 1.781051 0.000000 35 H 8.238959 3.058901 4.231621 4.727256 0.000000 36 H 9.973963 2.502293 4.707787 4.531776 1.776983 37 H 9.043443 2.480501 4.849412 4.873001 1.774873 38 H 8.666293 4.031619 2.575999 3.457049 3.462721 39 H 10.507105 4.290943 4.522609 4.588531 3.514735 40 H 13.922597 4.492897 6.144045 4.650463 6.467540 41 H 12.990140 5.778972 6.599615 6.129385 5.550859 42 H 11.779402 4.885496 3.598454 2.547990 6.810836 43 H 6.636508 5.149126 4.649657 5.350349 5.912324 44 H 10.981435 6.956389 4.760064 5.184858 7.099863 45 H 4.581506 6.841110 5.912044 7.062870 6.674293 46 H 4.600254 5.557920 4.405600 5.942610 3.805862 47 H 2.671529 8.953381 7.688253 9.097386 8.165943 48 H 2.673887 8.037985 6.622961 8.281995 6.066632 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969675 4.804735 0.000000 39 H 3.118173 4.670084 2.432365 0.000000 40 H 4.977645 6.169034 6.054528 4.949560 0.000000 41 H 4.493121 6.262729 4.787563 2.503785 4.296846 42 H 6.390153 7.160940 4.508421 5.347939 4.604142 43 H 6.817047 5.601249 6.642735 8.325672 9.336499 44 H 7.238828 8.323601 3.674284 4.678569 7.084070 45 H 7.987565 6.718103 7.449269 9.299791 11.177818 46 H 5.512045 4.933323 4.312568 5.976695 9.459277 47 H 9.717363 8.516722 8.798588 10.734002 13.276862 48 H 7.828261 7.209883 6.383583 8.044720 11.889701 41 42 43 44 45 41 H 0.000000 42 H 6.216115 0.000000 43 H 10.467257 7.585175 0.000000 44 H 5.802079 4.162224 9.279753 0.000000 45 H 11.648132 9.216839 2.267024 10.098713 0.000000 46 H 8.453406 7.915227 4.784081 7.358378 4.293677 47 H 13.191764 11.096655 4.714179 11.250906 2.456486 48 H 10.495470 10.065836 6.340630 8.890764 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628116 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1739465193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1619 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 1448 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000100 -0.000001027 -0.000000669 2 9 0.000000055 -0.000000875 -0.000000340 3 9 0.000000286 0.000000163 -0.000000170 4 8 0.000000166 0.000000424 0.000000219 5 7 0.000000274 -0.000000506 0.000000811 6 7 0.000000175 0.000000306 -0.000000476 7 7 -0.000000394 -0.000000119 0.000000852 8 7 -0.000000501 -0.000000746 0.000001281 9 7 0.000000040 0.000001118 0.000000243 10 6 -0.000000098 0.000000099 -0.000000146 11 6 -0.000000037 -0.000000056 -0.000000472 12 6 -0.000000048 -0.000000379 0.000000510 13 6 0.000000059 -0.000000009 -0.000000206 14 6 0.000000236 0.000000108 -0.000001060 15 6 0.000000105 -0.000000631 -0.000000313 16 6 -0.000000280 -0.000000504 -0.000000118 17 6 -0.000000097 0.000000458 -0.000000082 18 6 -0.000000015 -0.000000605 -0.000000504 19 6 0.000000489 -0.000000371 -0.000000008 20 6 0.000000021 0.000000526 0.000000002 21 6 -0.000000246 -0.000000579 0.000001279 22 6 0.000000139 -0.000000570 -0.000000500 23 6 -0.000000363 0.000000063 -0.000000540 24 6 0.000000052 0.000000103 -0.000000111 25 6 0.000000027 0.000000353 0.000001846 26 6 0.000000078 -0.000000269 -0.000000164 27 6 -0.000000020 0.000000692 -0.000000350 28 6 0.000000016 0.000000047 0.000000215 29 6 -0.000000287 0.000000749 -0.000000029 30 6 0.000000070 0.000000630 -0.000000109 31 6 -0.000000183 0.000000952 0.000000172 32 1 0.000000158 -0.000000312 -0.000000732 33 1 -0.000000009 -0.000000540 0.000000406 34 1 0.000000043 -0.000000858 0.000000166 35 1 0.000000092 0.000000653 -0.000000748 36 1 0.000000161 0.000000446 -0.000000908 37 1 0.000000140 0.000000246 -0.000001245 38 1 -0.000000285 0.000000392 0.000000608 39 1 -0.000000015 0.000000831 0.000000119 40 1 0.000000010 -0.000000735 -0.000000426 41 1 -0.000000065 0.000000886 -0.000000045 42 1 -0.000000048 -0.000001067 0.000000956 43 1 0.000000131 -0.000001009 -0.000000495 44 1 -0.000000250 0.000000228 0.000001775 45 1 0.000000082 -0.000000520 -0.000000450 46 1 0.000000036 0.000000651 -0.000000015 47 1 0.000000077 -0.000000052 -0.000000154 48 1 -0.000000080 0.000001215 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001846 RMS 0.000000526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000088 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 20 29 DE= -7.73D-12 DEPred=-3.86D-11 R= 2.00D-01 Trust test= 2.00D-01 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00174 0.00260 0.00291 0.00379 0.00534 Eigenvalues --- 0.00630 0.00960 0.01259 0.01472 0.01496 Eigenvalues --- 0.01802 0.01913 0.01992 0.02055 0.02074 Eigenvalues --- 0.02136 0.02143 0.02172 0.02173 0.02182 Eigenvalues --- 0.02195 0.02207 0.02211 0.02224 0.02239 Eigenvalues --- 0.02247 0.02269 0.02277 0.02287 0.02431 Eigenvalues --- 0.02459 0.02519 0.02682 0.02881 0.03915 Eigenvalues --- 0.04851 0.04897 0.05229 0.05554 0.05631 Eigenvalues --- 0.05703 0.05827 0.06023 0.06517 0.06558 Eigenvalues --- 0.06978 0.08230 0.08308 0.09319 0.12541 Eigenvalues --- 0.14580 0.14936 0.15555 0.15965 0.15988 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16007 Eigenvalues --- 0.16020 0.16069 0.16153 0.16867 0.17302 Eigenvalues --- 0.17736 0.18831 0.20163 0.21956 0.22096 Eigenvalues --- 0.22663 0.22857 0.23301 0.24037 0.24131 Eigenvalues --- 0.24236 0.24650 0.24798 0.24869 0.25013 Eigenvalues --- 0.25069 0.25449 0.25841 0.26598 0.26780 Eigenvalues --- 0.27741 0.28820 0.29347 0.31004 0.31062 Eigenvalues --- 0.32087 0.33073 0.33895 0.34463 0.34500 Eigenvalues --- 0.34506 0.34539 0.34777 0.35197 0.35301 Eigenvalues --- 0.35397 0.35407 0.35438 0.35487 0.35539 Eigenvalues --- 0.35583 0.35624 0.35815 0.35865 0.36054 Eigenvalues --- 0.36285 0.41384 0.41927 0.42419 0.42506 Eigenvalues --- 0.42986 0.44136 0.45022 0.45557 0.46385 Eigenvalues --- 0.46726 0.46963 0.47524 0.47694 0.47744 Eigenvalues --- 0.48667 0.48890 0.49657 0.50896 0.52326 Eigenvalues --- 0.53664 0.54068 0.56007 0.56841 0.61002 Eigenvalues --- 0.64356 0.66838 1.26698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.25531600D-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: 0.54921 0.45079 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 -0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 -0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 -0.00000 0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 -0.00000 0.00000 -0.00000 1.84488 R7 2.54918 0.00000 -0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 -0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 -0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 -0.00000 0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 -0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 -0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 -0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 0.00000 2.06590 R23 2.06010 -0.00000 -0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 0.00000 -0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 -0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 -0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 -0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 -0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 -0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 -0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 -0.00000 0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 -0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 -0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 -0.00000 0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 -0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 -0.00000 0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 -0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 -0.00000 -0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 0.00000 1.93266 A12 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 -0.00000 0.00000 -0.00000 1.96730 A17 1.85596 -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 0.000193 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.761917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726729 2.571939 2 9 0 -3.562985 -1.071718 1.753735 3 9 0 -7.004189 -1.083828 -1.411497 4 8 0 -0.860875 0.258421 -1.269409 5 7 0 -2.103439 2.031833 0.710574 6 7 0 1.541893 -1.033032 0.241349 7 7 0 -1.798955 2.729495 -0.403099 8 7 0 -3.482880 3.731122 0.711398 9 7 0 8.620900 0.986235 -1.665588 10 6 0 -1.547673 -0.221132 -0.144937 11 6 0 -0.889169 -1.576768 0.259138 12 6 0 -1.407274 0.798720 1.007974 13 6 0 -3.027265 -0.455959 -0.471873 14 6 0 -0.801485 -2.524479 -0.938157 15 6 0 0.471840 -1.400766 0.874604 16 6 0 -3.961824 -0.867177 0.477997 17 6 0 -3.505985 -0.269886 -1.770081 18 6 0 2.641011 -0.979582 1.066900 19 6 0 -5.299325 -1.084662 0.194710 20 6 0 -4.839761 -0.476115 -2.105835 21 6 0 -3.110409 2.639881 1.357003 22 6 0 2.392180 -1.322878 2.372487 23 6 0 -5.716756 -0.880298 -1.111857 24 6 0 3.933573 -0.568408 0.501220 25 6 0 -2.655846 3.736679 -0.358005 26 6 0 5.117457 -0.612749 1.250842 27 6 0 3.990415 -0.117198 -0.824669 28 6 0 6.322808 -0.213617 0.698904 29 6 0 5.191532 0.283549 -1.386905 30 6 0 6.367417 0.238945 -0.627055 31 6 0 7.609976 0.651028 -1.200506 32 1 0 -1.538713 -2.019642 1.021265 33 1 0 -0.345890 1.022469 1.144160 34 1 0 -1.815370 0.405592 1.939294 35 1 0 -0.137770 -2.107002 -1.696566 36 1 0 -1.789402 -2.680589 -1.379107 37 1 0 -0.406966 -3.493561 -0.621780 38 1 0 -1.036867 1.216792 -1.329816 39 1 0 -2.794839 0.038095 -2.528392 40 1 0 -5.988628 -1.401942 0.967912 41 1 0 -5.200514 -0.328872 -3.117462 42 1 0 -3.527682 2.261443 2.279951 43 1 0 3.074639 -1.355142 3.209626 44 1 0 -2.674807 4.499362 -1.124228 45 1 0 5.104035 -0.970034 2.275499 46 1 0 3.073647 -0.085888 -1.403017 47 1 0 7.234565 -0.252461 1.285423 48 1 0 5.227013 0.633269 -2.413289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429023 0.000000 3 F 8.732541 4.675545 0.000000 4 O 4.610894 4.267325 6.289843 0.000000 5 N 5.067344 3.584758 6.182870 2.934159 0.000000 6 N 2.560374 5.324339 8.704596 3.118258 4.785604 7 N 5.929274 4.713062 6.530908 2.781491 1.348967 8 N 7.147341 4.915298 6.331670 4.781021 2.188708 9 N 9.349953 12.820843 15.763665 9.517917 11.034078 10 C 3.857821 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104542 6.358261 2.388551 3.834090 12 C 3.665473 2.949879 6.381480 2.403528 1.446949 13 C 5.007369 2.370545 4.134372 2.416537 2.905296 14 C 3.915877 4.121004 6.385379 2.803174 5.017307 15 C 1.749067 4.142578 7.824175 3.020897 4.294380 16 C 5.218508 1.352190 3.587912 3.733133 3.451368 17 C 6.245475 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242580 9.959077 4.387961 5.630754 19 C 6.522255 2.333582 2.342320 4.862854 4.493589 20 C 7.387964 4.108672 2.352906 4.131669 4.659338 21 C 5.947339 3.760079 6.057402 4.198785 1.342230 22 C 1.712244 5.992489 10.132494 5.132863 5.850352 23 C 7.481951 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617119 11.115700 5.177403 6.576518 25 C 7.068719 5.329449 6.576870 4.018813 2.086508 26 C 4.705983 8.707102 12.419512 6.546072 7.708893 27 C 4.969021 8.038229 11.052604 4.886093 6.641563 28 C 6.079707 9.978874 13.521092 7.463403 8.720311 29 C 6.287103 9.399039 12.272161 6.053600 7.789257 30 C 6.764802 10.295576 13.459752 7.256804 8.761227 31 C 8.190137 11.684625 14.718290 8.480225 9.995463 32 H 2.772005 2.352180 6.055205 3.300942 4.102426 33 H 3.282730 3.886760 7.436452 2.583466 2.072628 34 H 3.387945 2.295874 6.353741 3.350894 2.058493 35 H 4.374430 4.970763 6.948084 2.510094 5.175725 36 H 4.787452 3.943192 5.453871 3.084149 5.164524 37 H 3.825914 4.633448 7.067802 3.834426 5.931539 38 H 5.200588 4.596394 6.395972 0.976267 2.442347 39 H 6.451725 4.489805 4.497199 2.318145 3.865738 40 H 6.925030 2.571052 2.606559 5.835774 5.191505 41 H 8.343610 5.192482 2.594902 4.753175 5.460647 42 H 5.848584 3.374629 6.074844 4.870514 2.131697 43 H 2.448293 6.801323 11.091040 6.176861 6.673031 44 H 8.005523 6.333125 7.070932 4.614868 3.127565 45 H 4.438825 8.683306 12.657645 7.046674 7.962906 46 H 4.892589 7.414974 10.127129 3.951818 5.979484 47 H 6.782687 10.838707 14.515738 8.504370 9.630512 48 H 7.110079 9.875988 12.391703 6.205752 8.090119 6 7 8 9 10 6 N 0.000000 7 N 5.072789 0.000000 8 N 6.940205 2.254099 0.000000 9 N 7.604354 10.639841 12.636691 0.000000 10 C 3.217734 2.972539 4.483152 10.352294 0.000000 11 C 2.491190 4.450861 5.924995 10.035685 1.560337 12 C 3.555364 2.423311 3.604869 10.380143 1.545644 13 C 4.660355 3.414762 4.374856 11.797654 1.533371 14 C 3.017792 5.374521 7.003103 10.081449 2.547822 15 C 1.296632 4.883450 6.480950 8.863269 2.551359 16 C 5.511298 4.288400 4.629062 12.897870 2.575567 17 C 5.487196 3.711992 4.708114 12.192216 2.545282 18 C 1.375665 5.969208 7.734284 6.862215 4.425932 19 C 6.841572 5.211311 5.172834 14.195845 3.864704 20 C 6.822385 4.735161 5.242020 13.547018 3.840311 21 C 6.031491 2.196793 1.321494 12.226783 3.589341 22 C 2.312736 6.456874 7.925810 7.773996 4.803510 23 C 7.385288 5.374208 5.438718 14.469242 4.330207 24 C 2.450213 6.675016 8.575191 5.392867 5.530115 25 C 6.382035 1.323146 1.351902 11.680741 4.115545 26 C 3.739034 7.857663 9.650182 4.830780 6.820961 27 C 2.823191 6.465152 8.545128 4.833850 5.580614 28 C 4.872161 8.708579 10.569420 3.508802 7.915592 29 C 4.207667 7.471107 9.567343 3.511695 6.871249 30 C 5.065346 8.540645 10.536370 2.591367 7.943094 31 C 6.460390 9.668705 11.670210 1.162168 9.259450 32 H 3.327432 4.964962 6.078412 10.930335 2.143536 33 H 2.933236 2.723848 4.167108 9.396772 2.156988 34 H 4.027886 3.299636 3.917584 11.056584 2.192821 35 H 2.780322 5.274874 7.146450 9.288885 2.819908 36 H 4.054361 5.497426 6.953281 11.040927 2.762343 37 H 3.255341 6.380586 7.964587 10.132151 3.498196 38 H 3.765670 1.930764 4.058495 9.666353 1.931964 39 H 5.256046 3.571035 4.960654 11.487493 2.702495 40 H 7.574479 6.041672 5.717772 15.035858 4.728089 41 H 7.565546 5.319020 5.839005 13.959546 4.710706 42 H 6.380443 3.225883 2.149958 12.836724 3.995460 43 H 3.356148 7.313546 8.666734 7.746662 5.822786 44 H 7.088917 2.102278 2.147719 11.841797 4.951011 45 H 4.102510 8.277238 9.913747 5.632717 7.117905 46 H 2.438707 5.715634 7.875809 5.656007 4.791414 47 H 5.840025 9.661659 11.448234 3.487802 8.898011 48 H 4.837744 7.602582 9.758207 3.493153 7.195261 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074133 0.000000 15 C 1.504035 2.895961 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839255 4.483234 17 C 3.559972 3.641991 1.396117 3.617956 4.908803 18 C 3.670325 4.422040 5.896725 4.272908 2.218035 19 C 4.437994 4.399612 2.449868 4.856647 5.819667 20 C 4.734101 4.806556 2.440365 4.676210 6.160447 21 C 4.890740 2.532265 3.596655 6.104875 5.421443 22 C 3.911260 4.560583 6.181611 4.754335 2.436683 23 C 5.066586 5.087674 2.796963 5.185884 6.520401 24 C 4.932974 5.536288 7.029426 5.321541 3.579920 25 C 5.633358 3.472238 4.210598 6.555709 6.139632 26 C 6.163795 6.680070 8.326394 6.593960 4.726974 27 C 5.207238 5.773433 7.034704 5.363785 4.112839 28 C 7.352836 7.802212 9.426204 7.666525 5.972773 29 C 6.568498 7.038827 8.302577 6.633450 5.497894 30 C 7.532609 7.964451 9.421626 7.689373 6.300909 31 C 8.906689 9.284933 10.719479 8.994740 7.711610 32 H 1.094934 2.821457 2.624948 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138170 2.571655 34 H 2.758717 1.090160 2.832788 4.230012 3.102873 35 H 2.161141 4.167661 3.546125 1.090867 2.735198 36 H 2.170873 4.236717 2.702658 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718687 38 H 3.217230 2.403591 2.737855 3.769073 3.739957 39 H 3.742951 3.874245 2.127765 3.615120 4.931723 40 H 5.151446 5.082649 3.426008 5.639116 6.461141 41 H 5.616615 5.716586 3.426120 5.377872 7.018628 42 H 5.077135 2.872911 3.899644 6.379139 5.602049 43 H 4.946339 5.438192 7.182980 5.796187 3.496994 44 H 6.482404 4.455074 5.010489 7.271747 6.979128 45 H 6.352348 6.865293 8.598277 6.900655 4.858525 46 H 4.548560 5.164694 6.182647 4.602116 3.699441 47 H 8.294703 8.709956 10.413196 8.642018 6.871813 48 H 7.030919 7.466336 8.549189 6.963489 6.128557 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629998 6.807180 0.000000 19 C 1.384363 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714433 4.289742 6.801728 4.473757 4.969038 22 C 6.646060 7.284093 1.372708 7.997419 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901082 7.784276 1.469617 9.252398 9.152958 25 C 4.857979 4.332350 7.233959 5.526192 5.056879 26 C 9.115666 9.143702 2.510216 10.480814 10.508670 27 C 8.093053 7.557324 2.478433 9.395445 8.929850 28 C 10.307745 10.134310 3.778591 11.665630 11.512534 29 C 9.412011 8.723527 3.757900 10.697270 10.085673 30 C 10.446907 9.952361 4.270877 11.770306 11.326912 31 C 11.791050 11.168576 5.700055 13.099973 12.533397 32 H 2.737660 3.837111 4.307424 3.962271 4.801891 33 H 4.133946 4.488785 3.596631 5.466075 5.744833 34 H 2.891815 4.132060 4.747537 4.171616 5.127126 35 H 4.570479 3.837353 4.077922 5.591400 4.993598 36 H 3.384778 2.985132 5.339002 4.164547 3.833085 37 H 4.554604 4.616773 4.296731 5.514039 5.563908 38 H 4.020757 2.915577 4.908676 5.078328 4.234400 39 H 3.349589 1.084259 6.596231 3.866306 2.150506 40 H 2.152655 3.865446 8.640536 1.083350 3.409542 41 H 3.840761 2.165719 8.911892 3.398744 1.084071 42 H 3.636451 4.776071 7.073084 4.322426 5.333938 43 H 7.563843 8.323454 2.218187 8.904277 9.574160 44 H 5.746588 4.884026 7.942153 6.309438 5.514159 45 H 9.242910 9.538835 2.743590 10.610029 10.877459 46 H 7.324376 6.592432 2.662021 8.582363 7.954135 47 H 11.242283 11.166729 4.655877 12.608751 12.543524 48 H 9.749133 8.803105 4.626057 10.979833 10.132384 21 22 23 24 25 21 C 0.000000 22 C 6.856614 0.000000 23 C 5.027920 8.836932 0.000000 24 C 7.787372 2.539047 9.789185 0.000000 25 C 2.085868 7.650965 5.590523 7.917858 0.000000 26 C 8.848087 3.031420 11.092074 1.401956 9.051527 27 C 7.923565 3.772244 9.741354 1.401714 7.696943 28 C 9.877304 4.413749 12.193212 2.423510 9.866008 29 C 9.055582 4.954797 10.973648 2.423491 8.635050 30 C 9.976480 5.219105 12.145574 2.801503 9.681208 31 C 11.199243 6.624801 13.414716 4.230701 10.752588 32 H 4.928905 4.214641 4.827459 5.685283 6.023753 33 H 3.209967 3.808736 6.128323 4.610647 3.867729 34 H 2.647307 4.569326 5.117016 6.005587 4.132810 35 H 6.379166 4.855171 5.742105 4.875794 6.502389 36 H 6.126889 5.779573 4.328578 6.383524 6.555510 37 H 6.988797 4.638180 5.938281 5.353310 7.576503 38 H 3.680184 5.649366 5.132899 5.589715 3.148863 39 H 4.686701 7.264711 3.374555 7.403912 4.290620 40 H 4.977135 8.498059 2.161358 9.968081 6.266651 41 H 5.762193 9.422132 2.143135 9.827704 5.533411 42 H 1.081279 6.921032 5.115364 8.175712 3.145668 43 H 7.592578 1.080552 9.807615 2.948251 8.455358 44 H 3.131122 8.473480 6.180158 8.484991 1.081269 45 H 9.019546 2.736433 11.338948 2.163180 9.450092 46 H 7.300005 4.031002 8.831028 2.144392 6.966431 47 H 10.741939 5.077026 13.186275 3.407542 10.790473 48 H 9.367721 5.896308 11.124329 3.407547 8.717500 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807103 6.131722 8.072742 7.510005 8.386004 33 H 5.703813 4.896803 6.796889 6.133135 6.987103 34 H 7.040956 6.451352 8.255418 7.757265 8.577407 35 H 6.207851 4.664915 7.145786 5.849109 6.997483 36 H 7.674457 6.347019 8.729950 7.584169 8.696146 37 H 6.505769 5.547788 7.602112 6.796702 7.734591 38 H 6.919735 5.225732 7.767020 6.298187 7.501565 39 H 8.792646 6.997604 9.675241 8.071267 9.359613 40 H 11.137683 10.219844 12.371578 11.549113 12.566156 41 H 11.208175 9.474960 12.139394 10.552938 11.846584 42 H 9.168341 8.474573 10.278998 9.663467 10.509717 43 H 2.925933 4.318181 4.261151 5.319271 5.301285 44 H 9.617381 8.113418 10.319548 8.928683 10.008004 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871878 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302484 3.269919 0.000000 34 H 9.937591 2.607888 1.781051 0.000000 35 H 8.238955 3.058901 4.231622 4.727256 0.000000 36 H 9.973960 2.502295 4.707786 4.531774 1.776984 37 H 9.043445 2.480500 4.849412 4.872996 1.774874 38 H 8.666298 4.031617 2.575999 3.457049 3.462729 39 H 10.507099 4.290944 4.522608 4.588533 3.514739 40 H 13.922598 4.492899 6.144047 4.650467 6.467541 41 H 12.990134 5.778974 6.599614 6.129390 5.550862 42 H 11.779407 4.885487 3.598455 2.547988 6.810837 43 H 6.636510 5.149126 4.649645 5.350337 5.912324 44 H 10.981451 6.956383 4.760066 5.184858 7.099872 45 H 4.581505 6.841116 5.911994 7.062828 6.674317 46 H 4.600254 5.557914 4.405656 5.942649 3.805821 47 H 2.671529 8.953385 7.688218 9.097356 8.165959 48 H 2.673887 8.037981 6.623003 8.282027 6.066603 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969675 4.804739 0.000000 39 H 3.118173 4.670085 2.432360 0.000000 40 H 4.977644 6.169030 6.054523 4.949560 0.000000 41 H 4.493121 6.262729 4.787557 2.503785 4.296846 42 H 6.390149 7.160934 4.508422 5.347943 4.604139 43 H 6.817050 5.601256 6.642730 8.325667 9.336502 44 H 7.238827 8.323603 3.674286 4.678567 7.084056 45 H 7.987590 6.718150 7.449240 9.299779 11.177812 46 H 5.512013 4.933278 4.312617 5.976702 9.459288 47 H 9.717381 8.516756 8.798566 10.733990 13.276857 48 H 7.828235 7.209851 6.383620 8.044724 11.889710 41 42 43 44 45 41 H 0.000000 42 H 6.216121 0.000000 43 H 10.467254 7.585159 0.000000 44 H 5.802070 4.162224 9.279744 0.000000 45 H 11.648125 9.216778 2.267013 10.098654 0.000000 46 H 8.453407 7.915287 4.784086 7.358463 4.293677 47 H 13.191755 11.096610 4.714175 11.250862 2.456485 48 H 10.495470 10.065890 6.340636 8.890845 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757727 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1742010103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2800 2616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2730 1894. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000099 -0.000000910 -0.000000576 2 9 0.000000077 -0.000000884 -0.000000330 3 9 0.000000008 0.000000121 -0.000000282 4 8 -0.000000037 0.000000391 0.000000180 5 7 -0.000000095 -0.000000530 0.000000956 6 7 -0.000000042 -0.000000079 -0.000000339 7 7 -0.000000025 0.000000126 0.000001123 8 7 0.000000031 -0.000000504 0.000001543 9 7 -0.000000069 0.000001155 0.000000262 10 6 -0.000000029 -0.000000067 -0.000000060 11 6 0.000000126 -0.000000225 -0.000000530 12 6 -0.000000018 -0.000000537 0.000000372 13 6 -0.000000005 -0.000000009 0.000000026 14 6 0.000000108 0.000000358 -0.000000871 15 6 0.000000100 -0.000000246 -0.000000621 16 6 0.000000103 -0.000000381 -0.000000321 17 6 0.000000015 0.000000457 0.000000030 18 6 0.000000116 -0.000000153 -0.000000438 19 6 0.000000069 -0.000000389 -0.000000303 20 6 0.000000017 0.000000532 -0.000000111 21 6 -0.000000306 -0.000000514 0.000000962 22 6 0.000000087 -0.000000838 -0.000000502 23 6 0.000000016 0.000000063 -0.000000094 24 6 -0.000000026 0.000000035 -0.000000306 25 6 -0.000000559 -0.000000008 0.000001518 26 6 0.000000122 -0.000000170 -0.000000273 27 6 0.000000069 0.000000560 -0.000000109 28 6 0.000000114 0.000000190 -0.000000434 29 6 0.000000133 0.000000841 0.000000185 30 6 0.000000013 0.000000625 0.000000018 31 6 -0.000000363 0.000000775 0.000000312 32 1 0.000000128 -0.000000482 -0.000000727 33 1 -0.000000030 -0.000000446 0.000000430 34 1 0.000000005 -0.000000819 0.000000224 35 1 0.000000088 0.000000624 -0.000000771 36 1 0.000000137 0.000000410 -0.000000960 37 1 0.000000196 0.000000211 -0.000001300 38 1 -0.000000117 0.000000460 0.000000498 39 1 -0.000000048 0.000000806 0.000000074 40 1 0.000000098 -0.000000717 -0.000000408 41 1 -0.000000042 0.000000883 -0.000000016 42 1 -0.000000064 -0.000001111 0.000000934 43 1 0.000000167 -0.000001071 -0.000000474 44 1 -0.000000263 0.000000230 0.000001824 45 1 0.000000080 -0.000000607 -0.000000372 46 1 -0.000000043 0.000000729 -0.000000025 47 1 -0.000000031 -0.000000100 -0.000000183 48 1 -0.000000109 0.000001215 0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001824 RMS 0.000000514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000047 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 30 DE= 2.73D-12 DEPred=-2.76D-11 R=-9.88D-02 Trust test=-9.88D-02 RLast= 9.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00152 0.00279 0.00291 0.00379 0.00526 Eigenvalues --- 0.00612 0.00956 0.01247 0.01452 0.01497 Eigenvalues --- 0.01801 0.01914 0.01988 0.02056 0.02074 Eigenvalues --- 0.02136 0.02142 0.02168 0.02174 0.02182 Eigenvalues --- 0.02196 0.02205 0.02211 0.02225 0.02239 Eigenvalues --- 0.02247 0.02269 0.02277 0.02287 0.02431 Eigenvalues --- 0.02464 0.02519 0.02606 0.02881 0.03910 Eigenvalues --- 0.04846 0.04897 0.05181 0.05553 0.05630 Eigenvalues --- 0.05700 0.05817 0.05997 0.06509 0.06556 Eigenvalues --- 0.06956 0.08209 0.08319 0.09278 0.12534 Eigenvalues --- 0.14212 0.15050 0.15449 0.15968 0.15987 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16006 Eigenvalues --- 0.16021 0.16065 0.16143 0.16835 0.17235 Eigenvalues --- 0.17750 0.18790 0.19958 0.21983 0.22126 Eigenvalues --- 0.22657 0.22909 0.23253 0.23969 0.24141 Eigenvalues --- 0.24270 0.24645 0.24791 0.24847 0.25004 Eigenvalues --- 0.25056 0.25417 0.25839 0.26551 0.26780 Eigenvalues --- 0.27734 0.28822 0.29308 0.30905 0.31136 Eigenvalues --- 0.32075 0.33095 0.33741 0.34438 0.34486 Eigenvalues --- 0.34505 0.34529 0.34777 0.35047 0.35289 Eigenvalues --- 0.35397 0.35407 0.35428 0.35483 0.35539 Eigenvalues --- 0.35556 0.35621 0.35823 0.35864 0.36074 Eigenvalues --- 0.36265 0.41156 0.41884 0.42464 0.42558 Eigenvalues --- 0.42961 0.44104 0.45016 0.45540 0.46199 Eigenvalues --- 0.46518 0.46776 0.47494 0.47674 0.47727 Eigenvalues --- 0.48530 0.48898 0.49601 0.50938 0.52316 Eigenvalues --- 0.53631 0.54121 0.55916 0.56778 0.60845 Eigenvalues --- 0.64296 0.66778 1.26580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.81679503D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52371654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 0.00000 0.00000 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-0.00339 D121 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.252029D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740242 -1.726725 2.571946 2 9 0 -3.562985 -1.071703 1.753742 3 9 0 -7.004189 -1.083838 -1.411490 4 8 0 -0.860876 0.258412 -1.269413 5 7 0 -2.103436 2.031838 0.710560 6 7 0 1.541892 -1.033030 0.241354 7 7 0 -1.798950 2.729494 -0.403117 8 7 0 -3.482879 3.731126 0.711370 9 7 0 8.620895 0.986252 -1.665581 10 6 0 -1.547672 -0.221133 -0.144937 11 6 0 -0.889170 -1.576767 0.259147 12 6 0 -1.407272 0.798726 1.007968 13 6 0 -3.027265 -0.455962 -0.471870 14 6 0 -0.801486 -2.524485 -0.938143 15 6 0 0.471839 -1.400762 0.874612 16 6 0 -3.961824 -0.867171 0.478002 17 6 0 -3.505985 -0.269899 -1.770081 18 6 0 2.641012 -0.979582 1.066903 19 6 0 -5.299325 -1.084659 0.194717 20 6 0 -4.839761 -0.476131 -2.105833 21 6 0 -3.110409 2.639889 1.356982 22 6 0 2.392182 -1.322879 2.372491 23 6 0 -5.716756 -0.880306 -1.111852 24 6 0 3.933573 -0.568408 0.501222 25 6 0 -2.655844 3.736676 -0.358032 26 6 0 5.117468 -0.612813 1.250823 27 6 0 3.990402 -0.117134 -0.824645 28 6 0 6.322818 -0.213676 0.698886 29 6 0 5.191518 0.283618 -1.386880 30 6 0 6.367414 0.238953 -0.627050 31 6 0 7.609972 0.651041 -1.200500 32 1 0 -1.538714 -2.019637 1.021275 33 1 0 -0.345888 1.022476 1.144151 34 1 0 -1.815367 0.405606 1.939291 35 1 0 -0.137769 -2.107012 -1.696554 36 1 0 -1.789402 -2.680597 -1.379093 37 1 0 -0.406967 -3.493565 -0.621760 38 1 0 -1.036868 1.216783 -1.329826 39 1 0 -2.794838 0.038075 -2.528394 40 1 0 -5.988628 -1.401933 0.967922 41 1 0 -5.200513 -0.328897 -3.117461 42 1 0 -3.527683 2.261457 2.279931 43 1 0 3.074643 -1.355140 3.209629 44 1 0 -2.674805 4.499354 -1.124260 45 1 0 5.104054 -0.970155 2.275460 46 1 0 3.073626 -0.085777 -1.402978 47 1 0 7.234584 -0.252571 1.285387 48 1 0 5.226990 0.633389 -2.413247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429026 0.000000 3 F 8.732541 4.675545 0.000000 4 O 4.610898 4.267325 6.289842 0.000000 5 N 5.067352 3.584757 6.182872 2.934159 0.000000 6 N 2.560374 5.324338 8.704595 3.118257 4.785601 7 N 5.929282 4.713063 6.530913 2.781492 1.348967 8 N 7.147351 4.915295 6.331670 4.781019 2.188708 9 N 9.349951 12.820838 15.763664 9.517914 11.034065 10 C 3.857825 2.896539 5.667626 1.402176 2.473182 11 C 2.833110 3.104544 6.358260 2.388551 3.834090 12 C 3.665480 2.949879 6.381481 2.403528 1.446949 13 C 5.007371 2.370545 4.134372 2.416536 2.905297 14 C 3.915874 4.121007 6.385378 2.803173 5.017307 15 C 1.749067 4.142579 7.824174 3.020898 4.294380 16 C 5.218511 1.352190 3.587912 3.733132 3.451368 17 C 6.245477 3.614341 3.609503 2.743426 3.663157 18 C 2.536987 6.242581 9.959076 4.387963 5.630756 19 C 6.522257 2.333582 2.342320 4.862854 4.493590 20 C 7.387965 4.108672 2.352906 4.131668 4.659340 21 C 5.947349 3.760074 6.057401 4.198784 1.342230 22 C 1.712245 5.992492 10.132495 5.132867 5.850361 23 C 7.481952 3.589845 1.337420 4.990098 4.985765 24 C 3.978311 7.617118 11.115699 5.177404 6.576517 25 C 7.068728 5.329447 6.576871 4.018812 2.086508 26 C 4.705983 8.707111 12.419514 6.546083 7.708924 27 C 4.969020 8.038218 11.052599 4.886077 6.641521 28 C 6.079707 9.978880 13.521094 7.463412 8.720335 29 C 6.287102 9.399029 12.272156 6.053586 7.789216 30 C 6.764801 10.295573 13.459751 7.256802 8.761218 31 C 8.190135 11.684621 14.718288 8.480222 9.995451 32 H 2.772006 2.352182 6.055203 3.300942 4.102426 33 H 3.282740 3.886760 7.436453 2.583466 2.072628 34 H 3.387952 2.295875 6.353743 3.350895 2.058493 35 H 4.374427 4.970766 6.948084 2.510092 5.175724 36 H 4.787450 3.943196 5.453870 3.084147 5.164524 37 H 3.825908 4.633452 7.067800 3.834425 5.931539 38 H 5.200594 4.596393 6.395971 0.976267 2.442347 39 H 6.451726 4.489805 4.497199 2.318144 3.865740 40 H 6.925032 2.571052 2.606559 5.835774 5.191506 41 H 8.343611 5.192482 2.594902 4.753174 5.460650 42 H 5.848593 3.374622 6.074840 4.870513 2.131697 43 H 2.448294 6.801327 11.091041 6.176865 6.673040 44 H 8.005532 6.333122 7.070934 4.614867 3.127565 45 H 4.438825 8.683322 12.657649 7.046693 7.962964 46 H 4.892587 7.414954 10.127119 3.951785 5.979407 47 H 6.782687 10.838719 14.515743 8.504385 9.630554 48 H 7.110077 9.875971 12.391695 6.205729 8.090054 6 7 8 9 10 6 N 0.000000 7 N 5.072785 0.000000 8 N 6.940202 2.254099 0.000000 9 N 7.604354 10.639826 12.636676 0.000000 10 C 3.217732 2.972541 4.483151 10.352290 0.000000 11 C 2.491190 4.450862 5.924994 10.035686 1.560337 12 C 3.555361 2.423311 3.604869 10.380133 1.545644 13 C 4.660353 3.414764 4.374854 11.797651 1.533371 14 C 3.017792 5.374521 7.003101 10.081453 2.547822 15 C 1.296632 4.883451 6.480950 8.863269 2.551359 16 C 5.511297 4.288403 4.629059 12.897866 2.575567 17 C 5.487194 3.711997 4.708114 12.192213 2.545282 18 C 1.375665 5.969210 7.734288 6.862214 4.425932 19 C 6.841571 5.211314 5.172832 14.195842 3.864704 20 C 6.822383 4.735167 5.242020 13.547016 3.840310 21 C 6.031489 2.196793 1.321494 12.226770 3.589339 22 C 2.312737 6.456881 7.925821 7.773994 4.803514 23 C 7.385286 5.374213 5.438718 14.469240 4.330207 24 C 2.450213 6.675014 8.575192 5.392866 5.530115 25 C 6.382032 1.323146 1.351902 11.680726 4.115544 26 C 3.739031 7.857695 9.650221 4.830779 6.820971 27 C 2.823194 6.465105 8.545080 4.833849 5.580600 28 C 4.872159 8.708604 10.569452 3.508802 7.915599 29 C 4.207670 7.471061 9.567295 3.511694 6.871236 30 C 5.065346 8.540635 10.536361 2.591366 7.943092 31 C 6.460390 9.668692 11.670198 1.162168 9.259446 32 H 3.327432 4.964963 6.078412 10.930335 2.143536 33 H 2.933233 2.723846 4.167109 9.396761 2.156988 34 H 4.027883 3.299636 3.917585 11.056574 2.192822 35 H 2.780321 5.274874 7.146448 9.288888 2.819908 36 H 4.054361 5.497427 6.953279 11.040930 2.762343 37 H 3.255342 6.380586 7.964586 10.132158 3.498196 38 H 3.765669 1.930765 4.058494 9.666347 1.931964 39 H 5.256043 3.571040 4.960654 11.487491 2.702494 40 H 7.574478 6.041675 5.717770 15.035855 4.728089 41 H 7.565544 5.319027 5.839006 13.959545 4.710706 42 H 6.380441 3.225883 2.149958 12.836712 3.995458 43 H 3.356149 7.313554 8.666746 7.746658 5.822790 44 H 7.088914 2.102278 2.147719 11.841780 4.951010 45 H 4.102504 8.277297 9.913821 5.632717 7.117923 46 H 2.438714 5.715547 7.875721 5.656006 4.791387 47 H 5.840023 9.661702 11.448290 3.487801 8.898024 48 H 4.837748 7.602507 9.758126 3.493152 7.195240 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074133 0.000000 15 C 1.504035 2.895961 3.866445 2.483986 0.000000 16 C 3.161112 3.095451 1.394543 3.839257 4.483234 17 C 3.559970 3.641992 1.396117 3.617954 4.908802 18 C 3.670325 4.422042 5.896725 4.272906 2.218035 19 C 4.437994 4.399613 2.449868 4.856648 5.819667 20 C 4.734100 4.806558 2.440365 4.676208 6.160446 21 C 4.890739 2.532265 3.596652 6.104873 5.421443 22 C 3.911260 4.560590 6.181614 4.754331 2.436683 23 C 5.066585 5.087675 2.796963 5.185883 6.520401 24 C 4.932974 5.536287 7.029425 5.321539 3.579920 25 C 5.633358 3.472238 4.210597 6.555708 6.139632 26 C 6.163791 6.680093 8.326401 6.593942 4.726972 27 C 5.207241 5.773401 7.034694 5.363805 4.112841 28 C 7.352833 7.802229 9.426210 7.666512 5.972772 29 C 6.568501 7.038797 8.302568 6.633468 5.497895 30 C 7.532609 7.964444 9.421623 7.689375 6.300909 31 C 8.906689 9.284925 10.719476 8.994743 7.711609 32 H 1.094934 2.821458 2.624947 2.153531 2.108754 33 H 2.799009 1.093227 3.462237 4.138169 2.571655 34 H 2.758718 1.090160 2.832789 4.230013 3.102872 35 H 2.161141 4.167660 3.546125 1.090867 2.735197 36 H 2.170873 4.236717 2.702658 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769072 3.739958 39 H 3.742949 3.874246 2.127765 3.615116 4.931722 40 H 5.151446 5.082650 3.426008 5.639118 6.461141 41 H 5.616613 5.716587 3.426120 5.377869 7.018627 42 H 5.077133 2.872911 3.899640 6.379137 5.602048 43 H 4.946339 5.438199 7.182983 5.796184 3.496995 44 H 6.482403 4.455074 5.010489 7.271745 6.979128 45 H 6.352341 6.865337 8.598289 6.900622 4.858520 46 H 4.548567 5.164634 6.182627 4.602157 3.699445 47 H 8.294699 8.709986 10.413206 8.641995 6.871811 48 H 7.030924 7.466289 8.549173 6.963520 6.128560 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629999 6.807180 0.000000 19 C 1.384363 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714429 4.289740 6.801732 4.473754 4.969037 22 C 6.646063 7.284095 1.372708 7.997421 8.548297 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901081 7.784275 1.469617 9.252398 9.152958 25 C 4.857977 4.332351 7.233962 5.526191 5.056880 26 C 9.115673 9.143707 2.510215 10.480819 10.508674 27 C 8.093044 7.557315 2.478433 9.395437 8.929844 28 C 10.307750 10.134314 3.778591 11.665634 11.512537 29 C 9.412002 8.723519 3.757900 10.697263 10.085667 30 C 10.446904 9.952359 4.270876 11.770304 11.326911 31 C 11.791047 11.168574 5.700054 13.099971 12.533395 32 H 2.737660 3.837109 4.307424 3.962269 4.801888 33 H 4.133946 4.488785 3.596634 5.466075 5.744833 34 H 2.891816 4.132061 4.747538 4.171617 5.127128 35 H 4.570481 3.837352 4.077918 5.591402 4.993597 36 H 3.384780 2.985129 5.338999 4.164548 3.833082 37 H 4.554605 4.616770 4.296728 5.514039 5.563905 38 H 4.020756 2.915577 4.908679 5.078327 4.234400 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640536 1.083350 3.409542 41 H 3.840761 2.165719 8.911891 3.398744 1.084071 42 H 3.636446 4.776068 7.073088 4.322421 5.333935 43 H 7.563846 8.323456 2.218186 8.904280 9.574162 44 H 5.746587 4.884028 7.942156 6.309438 5.514161 45 H 9.242922 9.538843 2.743588 10.610038 10.877465 46 H 7.324358 6.592416 2.662021 8.582348 7.954123 47 H 11.242293 11.166736 4.655876 12.608759 12.543530 48 H 9.749118 8.803093 4.626057 10.979821 10.132374 21 22 23 24 25 21 C 0.000000 22 C 6.856624 0.000000 23 C 5.027918 8.836934 0.000000 24 C 7.787373 2.539047 9.789184 0.000000 25 C 2.085868 7.650975 5.590523 7.917858 0.000000 26 C 8.848124 3.031421 11.092078 1.401956 9.051566 27 C 7.923522 3.772242 9.741347 1.401714 7.696894 28 C 9.877333 4.413749 12.193216 2.423510 9.866040 29 C 9.055539 4.954794 10.973642 2.423491 8.635001 30 C 9.976473 5.219103 12.145573 2.801502 9.681200 31 C 11.199232 6.624798 13.414714 4.230700 10.752575 32 H 4.928905 4.214642 4.827457 5.685283 6.023753 33 H 3.209968 3.808745 6.128324 4.610646 3.867730 34 H 2.647308 4.569332 5.117018 6.005585 4.132810 35 H 6.379164 4.855167 5.742106 4.875791 6.502387 36 H 6.126887 5.779570 4.328577 6.383522 6.555508 37 H 6.988796 4.638174 5.938280 5.353309 7.576502 38 H 3.680182 5.649373 5.132899 5.589715 3.148862 39 H 4.686701 7.264713 3.374555 7.403911 4.290622 40 H 4.977132 8.498061 2.161357 9.968081 6.266650 41 H 5.762192 9.422133 2.143135 9.827703 5.533414 42 H 1.081279 6.921043 5.115359 8.175713 3.145667 43 H 7.592590 1.080552 9.807617 2.948249 8.455369 44 H 3.131122 8.473489 6.180159 8.484990 1.081269 45 H 9.019613 2.736436 11.338954 2.163180 9.450162 46 H 7.299926 4.030999 8.831016 2.144392 6.966340 47 H 10.741989 5.077027 13.186281 3.407542 10.790527 48 H 9.367651 5.896304 11.124319 3.407546 8.717417 26 27 28 29 30 26 C 0.000000 27 C 2.413202 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385420 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717376 3.719226 2.451972 2.453294 1.429199 32 H 6.807099 6.131726 8.072739 7.510008 8.386004 33 H 5.703841 4.896763 6.796910 6.133099 6.987094 34 H 7.040977 6.451322 8.255433 7.757238 8.577400 35 H 6.207832 4.664937 7.145771 5.849129 6.997485 36 H 7.674440 6.347038 8.729937 7.584186 8.696147 37 H 6.505742 5.547820 7.602091 6.796731 7.734595 38 H 6.919755 5.225704 7.767037 6.298162 7.501562 39 H 8.792651 6.997595 9.675245 8.071260 9.359611 40 H 11.137688 10.219836 12.371582 11.549106 12.566154 41 H 11.208177 9.474955 12.139396 10.552933 11.846583 42 H 9.168376 8.474533 10.279026 9.663427 10.509710 43 H 2.925936 4.318176 4.261152 5.319265 5.301281 44 H 9.617420 8.113367 10.319580 8.928630 10.007994 45 H 1.085243 3.402722 2.131486 3.871993 3.388596 46 H 3.390828 1.084403 3.871878 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302473 3.269921 0.000000 34 H 9.937582 2.607890 1.781051 0.000000 35 H 8.238957 3.058901 4.231621 4.727256 0.000000 36 H 9.973962 2.502295 4.707785 4.531776 1.776984 37 H 9.043451 2.480500 4.849412 4.872997 1.774874 38 H 8.666292 4.031617 2.575999 3.457050 3.462727 39 H 10.507097 4.290941 4.522608 4.588534 3.514737 40 H 13.922596 4.492898 6.144048 4.650469 6.467543 41 H 12.990132 5.778971 6.599616 6.129392 5.550860 42 H 11.779397 4.885486 3.598457 2.547989 6.810835 43 H 6.636505 5.149127 4.649655 5.350344 5.912320 44 H 10.981437 6.956383 4.760065 5.184858 7.099869 45 H 4.581505 6.841108 5.912048 7.062869 6.674283 46 H 4.600253 5.557922 4.405584 5.942597 3.805868 47 H 2.671528 8.953381 7.688254 9.097384 8.165936 48 H 2.673886 8.037987 6.622948 8.281984 6.066637 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969673 4.804738 0.000000 39 H 3.118169 4.670081 2.432360 0.000000 40 H 4.977646 6.169031 6.054523 4.949560 0.000000 41 H 4.493117 6.262725 4.787558 2.503785 4.296846 42 H 6.390147 7.160932 4.508420 5.347941 4.604133 43 H 6.817047 5.601251 6.642737 8.325669 9.336505 44 H 7.238824 8.323602 3.674285 4.678569 7.084056 45 H 7.987559 6.718098 7.449275 9.299787 11.177821 46 H 5.512050 4.933340 4.312560 5.976685 9.459274 47 H 9.717359 8.516722 8.798593 10.733997 13.276865 48 H 7.828265 7.209899 6.383577 8.044711 11.889698 41 42 43 44 45 41 H 0.000000 42 H 6.216118 0.000000 43 H 10.467256 7.585171 0.000000 44 H 5.802074 4.162223 9.279754 0.000000 45 H 11.648129 9.216845 2.267024 10.098726 0.000000 46 H 8.453398 7.915214 4.784080 7.358367 4.293677 47 H 13.191760 11.096659 4.714178 11.250918 2.456487 48 H 10.495462 10.065824 6.340629 8.890755 4.956857 46 47 48 46 H 0.000000 47 H 4.956682 0.000000 48 H 2.484919 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757726 0.0628117 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1743044224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1451. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1619 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 487. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1448 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000268 -0.000001011 -0.000000629 2 9 0.000000127 -0.000000891 -0.000000226 3 9 0.000000015 0.000000132 -0.000000274 4 8 -0.000000013 0.000000523 0.000000209 5 7 -0.000000165 -0.000000103 0.000000726 6 7 0.000000025 0.000000062 -0.000000381 7 7 -0.000000524 -0.000000119 0.000001034 8 7 -0.000000605 -0.000000604 0.000001488 9 7 -0.000000146 0.000001108 0.000000301 10 6 -0.000000043 -0.000000040 -0.000000031 11 6 0.000000055 -0.000000020 -0.000000604 12 6 0.000000008 -0.000000512 0.000000354 13 6 0.000000064 0.000000012 -0.000000079 14 6 0.000000130 0.000000322 -0.000000883 15 6 0.000000149 -0.000000359 -0.000000564 16 6 0.000000147 -0.000000395 -0.000000283 17 6 -0.000000066 0.000000478 -0.000000045 18 6 0.000000161 -0.000000381 -0.000000238 19 6 -0.000000159 -0.000000407 -0.000000416 20 6 0.000000013 0.000000520 -0.000000057 21 6 0.000000049 -0.000000868 0.000001300 22 6 0.000000036 -0.000000687 -0.000000535 23 6 0.000000113 0.000000080 -0.000000142 24 6 0.000000070 0.000000022 -0.000000180 25 6 0.000000437 0.000000045 0.000001477 26 6 -0.000000069 -0.000000189 -0.000000303 27 6 -0.000000105 0.000000478 0.000000077 28 6 -0.000000083 0.000000062 0.000000031 29 6 -0.000000158 0.000000817 -0.000000099 30 6 -0.000000060 0.000000579 0.000000097 31 6 0.000000306 0.000001028 -0.000000020 32 1 0.000000119 -0.000000506 -0.000000658 33 1 -0.000000056 -0.000000484 0.000000430 34 1 -0.000000011 -0.000000867 0.000000249 35 1 0.000000081 0.000000627 -0.000000753 36 1 0.000000104 0.000000406 -0.000000969 37 1 0.000000205 0.000000178 -0.000001293 38 1 -0.000000085 0.000000432 0.000000513 39 1 -0.000000090 0.000000790 0.000000110 40 1 0.000000118 -0.000000722 -0.000000377 41 1 -0.000000019 0.000000881 0.000000036 42 1 -0.000000124 -0.000001075 0.000000983 43 1 0.000000052 -0.000001023 -0.000000590 44 1 -0.000000341 0.000000342 0.000001769 45 1 0.000000098 -0.000000514 -0.000000446 46 1 -0.000000037 0.000000681 -0.000000092 47 1 0.000000065 -0.000000042 -0.000000158 48 1 -0.000000057 0.000001213 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001769 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000068 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 20 31 DE= 5.68D-11 DEPred=-1.25D-11 R=-4.54D+00 Trust test=-4.54D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00186 0.00235 0.00299 0.00375 0.00536 Eigenvalues --- 0.00632 0.00957 0.01265 0.01485 0.01498 Eigenvalues --- 0.01802 0.01920 0.02000 0.02056 0.02074 Eigenvalues --- 0.02136 0.02143 0.02171 0.02173 0.02182 Eigenvalues --- 0.02198 0.02207 0.02211 0.02229 0.02239 Eigenvalues --- 0.02247 0.02269 0.02277 0.02287 0.02443 Eigenvalues --- 0.02464 0.02519 0.02724 0.02882 0.03909 Eigenvalues --- 0.04839 0.04899 0.05225 0.05555 0.05631 Eigenvalues --- 0.05702 0.05824 0.06025 0.06513 0.06554 Eigenvalues --- 0.06994 0.08183 0.08328 0.09305 0.12525 Eigenvalues --- 0.14441 0.14863 0.15480 0.15967 0.15984 Eigenvalues --- 0.16000 0.16003 0.16003 0.16005 0.16007 Eigenvalues --- 0.16025 0.16074 0.16145 0.16861 0.17309 Eigenvalues --- 0.17736 0.18823 0.20201 0.21937 0.22084 Eigenvalues --- 0.22654 0.22839 0.23288 0.24029 0.24121 Eigenvalues --- 0.24222 0.24656 0.24796 0.24872 0.25013 Eigenvalues --- 0.25056 0.25461 0.25841 0.26604 0.26770 Eigenvalues --- 0.27700 0.28824 0.29310 0.30944 0.31082 Eigenvalues --- 0.32046 0.33079 0.33758 0.34457 0.34502 Eigenvalues --- 0.34518 0.34533 0.34777 0.35148 0.35304 Eigenvalues --- 0.35395 0.35408 0.35431 0.35481 0.35535 Eigenvalues --- 0.35579 0.35620 0.35817 0.35866 0.36062 Eigenvalues --- 0.36289 0.41396 0.41976 0.42466 0.42497 Eigenvalues --- 0.42970 0.44155 0.45016 0.45554 0.46318 Eigenvalues --- 0.46706 0.46845 0.47527 0.47715 0.47730 Eigenvalues --- 0.48643 0.48919 0.49636 0.50883 0.52292 Eigenvalues --- 0.53619 0.54108 0.55992 0.56772 0.60897 Eigenvalues --- 0.64286 0.66874 1.26647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-8.82146912D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85740017D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 -0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 -0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 -0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 0.00000 0.00000 0.00000 0.00000 1.94474 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 -0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 -0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18966 0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 -0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 -0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92864 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92267 0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A59 2.25213 -0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 A61 2.08619 -0.00000 0.00000 -0.00000 -0.00000 2.08619 A62 2.12735 0.00000 0.00000 -0.00000 -0.00000 2.12735 A63 2.12710 0.00000 0.00000 0.00000 0.00000 2.12710 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 -0.00000 -0.00000 2.07340 A66 2.00426 -0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A68 2.15643 -0.00000 0.00000 -0.00000 -0.00000 2.15643 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.09996 -0.00000 0.00000 0.00000 0.00000 2.09996 A71 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A72 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07087 0.00000 0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 -0.00000 0.00000 -0.00000 -0.00000 2.10384 A75 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A76 2.10118 -0.00000 0.00000 -0.00000 -0.00000 2.10118 A77 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D3 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D4 3.13227 -0.00000 0.00000 0.00001 0.00001 3.13228 D5 -2.79238 0.00000 0.00000 -0.00001 -0.00001 -2.79238 D6 -0.71241 -0.00000 0.00000 -0.00001 -0.00001 -0.71242 D7 1.41114 -0.00000 0.00000 -0.00001 -0.00001 1.41114 D8 3.10117 0.00000 0.00000 -0.00000 -0.00000 3.10117 D9 0.00207 0.00000 0.00000 0.00000 0.00000 0.00208 D10 -0.99656 0.00000 0.00000 0.00000 0.00000 -0.99656 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3.13218 D84 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D85 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D86 -3.13411 0.00000 0.00000 -0.00001 -0.00001 -3.13412 D87 3.13797 0.00000 0.00000 0.00001 0.00001 3.13798 D88 0.00153 -0.00000 0.00000 -0.00001 -0.00001 0.00153 D89 -3.03434 -0.00000 0.00000 -0.00008 -0.00008 -3.03442 D90 0.10812 -0.00000 0.00000 -0.00008 -0.00008 0.10805 D91 0.11343 -0.00000 0.00000 -0.00008 -0.00008 0.11335 D92 -3.02729 -0.00000 0.00000 -0.00008 -0.00008 -3.02738 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 0.00168 0.00000 0.00000 0.00000 0.00000 0.00168 D95 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D96 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D97 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D98 -0.00264 0.00000 0.00000 -0.00000 -0.00000 -0.00264 D99 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D100 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D101 -3.13561 0.00000 0.00000 -0.00000 -0.00000 -3.13561 D102 0.01474 -0.00000 0.00000 -0.00001 -0.00001 0.01473 D103 0.00512 0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12772 -0.00000 0.00000 -0.00001 -0.00001 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13931 -0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13048 -0.00000 0.00000 0.00001 0.00001 3.13049 D112 -0.00704 0.00000 0.00000 0.00001 0.00001 -0.00704 D113 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14037 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D124 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 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=-3.709476D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726710 2.571940 2 9 0 -3.562987 -1.071722 1.753730 3 9 0 -7.004182 -1.083838 -1.411513 4 8 0 -0.860874 0.258441 -1.269399 5 7 0 -2.103454 2.031835 0.710590 6 7 0 1.541897 -1.033027 0.241347 7 7 0 -1.798975 2.729505 -0.403079 8 7 0 -3.482913 3.731109 0.711417 9 7 0 8.620915 0.986193 -1.665601 10 6 0 -1.547673 -0.221122 -0.144933 11 6 0 -0.889166 -1.576758 0.259136 12 6 0 -1.407280 0.798725 1.007984 13 6 0 -3.027264 -0.455953 -0.471873 14 6 0 -0.801478 -2.524462 -0.938164 15 6 0 0.471843 -1.400754 0.874603 16 6 0 -3.961823 -0.867178 0.477992 17 6 0 -3.505981 -0.269878 -1.770083 18 6 0 2.641015 -0.979575 1.066900 19 6 0 -5.299323 -1.084668 0.194700 20 6 0 -4.839754 -0.476113 -2.105842 21 6 0 -3.110433 2.639869 1.357018 22 6 0 2.392181 -1.322865 2.372488 23 6 0 -5.716751 -0.880303 -1.111867 24 6 0 3.933579 -0.568409 0.501218 25 6 0 -2.655876 3.736679 -0.357983 26 6 0 5.117458 -0.612723 1.250850 27 6 0 3.990428 -0.117236 -0.824683 28 6 0 6.322811 -0.213602 0.698908 29 6 0 5.191547 0.283502 -1.386922 30 6 0 6.367427 0.238923 -0.627062 31 6 0 7.609989 0.650995 -1.200516 32 1 0 -1.538708 -2.019639 1.021259 33 1 0 -0.345898 1.022480 1.144170 34 1 0 -1.815373 0.405592 1.939303 35 1 0 -0.137766 -2.106977 -1.696573 36 1 0 -1.789394 -2.680576 -1.379114 37 1 0 -0.406952 -3.493543 -0.621794 38 1 0 -1.036876 1.216810 -1.329805 39 1 0 -2.794833 0.038108 -2.528391 40 1 0 -5.988626 -1.401954 0.967900 41 1 0 -5.200504 -0.328869 -3.117469 42 1 0 -3.527704 2.261422 2.279963 43 1 0 3.074639 -1.355130 3.209627 44 1 0 -2.674844 4.499366 -1.124203 45 1 0 5.104030 -0.969977 2.275517 46 1 0 3.073664 -0.085944 -1.403038 47 1 0 7.234564 -0.252426 1.285435 48 1 0 5.227034 0.633194 -2.413315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429023 0.000000 3 F 8.732540 4.675546 0.000000 4 O 4.610887 4.267325 6.289844 0.000000 5 N 5.067334 3.584752 6.182869 2.934159 0.000000 6 N 2.560374 5.324345 8.704596 3.118261 4.785619 7 N 5.929267 4.713055 6.530903 2.781492 1.348967 8 N 7.147332 4.915283 6.331656 4.781020 2.188708 9 N 9.349953 12.820854 15.763668 9.517926 11.034117 10 C 3.857816 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104544 6.358259 2.388550 3.834090 12 C 3.665464 2.949878 6.381482 2.403527 1.446949 13 C 5.007365 2.370545 4.134373 2.416537 2.905294 14 C 3.915882 4.121005 6.385373 2.803175 5.017307 15 C 1.749067 4.142581 7.824174 3.020895 4.294382 16 C 5.218507 1.352190 3.587912 3.733132 3.451364 17 C 6.245471 3.614341 3.609503 2.743427 3.663155 18 C 2.536987 6.242586 9.959077 4.387961 5.630766 19 C 6.522255 2.333582 2.342320 4.862855 4.493586 20 C 7.387961 4.108671 2.352906 4.131669 4.659338 21 C 5.947330 3.760065 6.057395 4.198784 1.342230 22 C 1.712244 5.992492 10.132493 5.132858 5.850354 23 C 7.481950 3.589845 1.337420 4.990099 4.985761 24 C 3.978311 7.617126 11.115701 5.177407 6.576539 25 C 7.068711 5.329438 6.576859 4.018813 2.086508 26 C 4.705983 8.707106 12.419511 6.546070 7.708899 27 C 4.969022 8.038243 11.052608 4.886107 6.641608 28 C 6.079708 9.978879 13.521092 7.463404 8.720325 29 C 6.287104 9.399053 12.272165 6.053614 7.789305 30 C 6.764803 10.295586 13.459754 7.256812 8.761259 31 C 8.190137 11.684636 14.718293 8.480234 9.995499 32 H 2.772007 2.352183 6.055204 3.300942 4.102425 33 H 3.282723 3.886761 7.436453 2.583462 2.072629 34 H 3.387934 2.295877 6.353747 3.350894 2.058493 35 H 4.374437 4.970763 6.948074 2.510092 5.175724 36 H 4.787456 3.943191 5.453864 3.084154 5.164524 37 H 3.825922 4.633453 7.067798 3.834425 5.931539 38 H 5.200583 4.596391 6.395967 0.976267 2.442349 39 H 6.451721 4.489805 4.497198 2.318147 3.865741 40 H 6.925031 2.571052 2.606560 5.835774 5.191501 41 H 8.343607 5.192482 2.594902 4.753176 5.460648 42 H 5.848572 3.374613 6.074838 4.870512 2.131696 43 H 2.448292 6.801326 11.091039 6.176856 6.673032 44 H 8.005517 6.333113 7.070918 4.614869 3.127565 45 H 4.438826 8.683306 12.657644 7.046668 7.962895 46 H 4.892589 7.414990 10.127134 3.951842 5.979545 47 H 6.782687 10.838711 14.515737 8.504368 9.630517 48 H 7.110079 9.876005 12.391708 6.205772 8.090181 6 7 8 9 10 6 N 0.000000 7 N 5.072805 0.000000 8 N 6.940221 2.254099 0.000000 9 N 7.604353 10.639887 12.636749 0.000000 10 C 3.217740 2.972539 4.483148 10.352305 0.000000 11 C 2.491190 4.450862 5.924992 10.035684 1.560337 12 C 3.555375 2.423311 3.604869 10.380169 1.545644 13 C 4.660357 3.414757 4.374846 11.797662 1.533370 14 C 3.017786 5.374521 7.003098 10.081436 2.547822 15 C 1.296632 4.883454 6.480952 8.863269 2.551359 16 C 5.511302 4.288394 4.629048 12.897878 2.575567 17 C 5.487196 3.711990 4.708107 12.192220 2.545281 18 C 1.375665 5.969223 7.734301 6.862215 4.425935 19 C 6.841574 5.211304 5.172819 14.195852 3.864704 20 C 6.822384 4.735158 5.242011 13.547020 3.840310 21 C 6.031505 2.196793 1.321494 12.226831 3.589337 22 C 2.312736 6.456877 7.925814 7.773998 4.803509 23 C 7.385288 5.374203 5.438706 14.469246 4.330207 24 C 2.450213 6.675040 8.575220 5.392867 5.530121 25 C 6.382052 1.323146 1.351902 11.680798 4.115543 26 C 3.739035 7.857672 9.650194 4.830780 6.820963 27 C 2.823189 6.465204 8.545185 4.833850 5.580629 28 C 4.872161 8.708597 10.569443 3.508802 7.915595 29 C 4.207666 7.471163 9.567408 3.511694 6.871265 30 C 5.065346 8.540684 10.536418 2.591367 7.943104 31 C 6.460389 9.668749 11.670264 1.162168 9.259461 32 H 3.327431 4.964962 6.078407 10.930333 2.143536 33 H 2.933252 2.723847 4.167110 9.396801 2.156987 34 H 4.027895 3.299636 3.917584 11.056606 2.192823 35 H 2.780319 5.274874 7.146445 9.288872 2.819907 36 H 4.054358 5.497427 6.953275 11.040915 2.762345 37 H 3.255329 6.380586 7.964583 10.132124 3.498197 38 H 3.765681 1.930767 4.058496 9.666378 1.931964 39 H 5.256046 3.571036 4.960652 11.487497 2.702496 40 H 7.574481 6.041665 5.717755 15.035866 4.728089 41 H 7.565544 5.319019 5.838999 13.959546 4.710706 42 H 6.380454 3.225883 2.149958 12.836768 3.995455 43 H 3.356148 7.313549 8.666739 7.746665 5.822784 44 H 7.088935 2.102278 2.147719 11.841860 4.951009 45 H 4.102513 8.277229 9.913739 5.632716 7.117901 46 H 2.438704 5.715704 7.875882 5.656006 4.791436 47 H 5.840026 9.661667 11.448247 3.487801 8.898012 48 H 4.837742 7.602655 9.758289 3.493152 7.195281 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074130 0.000000 15 C 1.504035 2.895963 3.866445 2.483986 0.000000 16 C 3.161111 3.095450 1.394543 3.839254 4.483235 17 C 3.559969 3.641993 1.396117 3.617951 4.908800 18 C 3.670325 4.422049 5.896727 4.272905 2.218035 19 C 4.437994 4.399613 2.449868 4.856644 5.819668 20 C 4.734098 4.806558 2.440365 4.676204 6.160444 21 C 4.890737 2.532265 3.596648 6.104871 5.421444 22 C 3.911260 4.560583 6.181610 4.754336 2.436683 23 C 5.066584 5.087675 2.796964 5.185878 6.520400 24 C 4.932974 5.536302 7.029430 5.321534 3.579921 25 C 5.633357 3.472238 4.210590 6.555706 6.139635 26 C 6.163796 6.680073 8.326394 6.593961 4.726975 27 C 5.207236 5.773466 7.034714 5.363766 4.112838 28 C 7.352837 7.802221 9.426206 7.666523 5.972774 29 C 6.568496 7.038861 8.302588 6.633430 5.497893 30 C 7.532608 7.964473 9.421632 7.689361 6.300909 31 C 8.906688 9.284958 10.719487 8.994727 7.711610 32 H 1.094934 2.821458 2.624948 2.153531 2.108754 33 H 2.799011 1.093227 3.462237 4.138172 2.571659 34 H 2.758719 1.090160 2.832792 4.230013 3.102874 35 H 2.161141 4.167661 3.546120 1.090867 2.735200 36 H 2.170873 4.236718 2.702657 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718685 38 H 3.217231 2.403592 2.737851 3.769073 3.739959 39 H 3.742949 3.874247 2.127766 3.615114 4.931721 40 H 5.151446 5.082649 3.426008 5.639114 6.461142 41 H 5.616611 5.716588 3.426120 5.377864 7.018625 42 H 5.077130 2.872909 3.899637 6.379132 5.602048 43 H 4.946339 5.438191 7.182979 5.796188 3.496994 44 H 6.482403 4.455074 5.010481 7.271744 6.979132 45 H 6.352352 6.865283 8.598274 6.900666 4.858527 46 H 4.548557 5.164739 6.182661 4.602087 3.699439 47 H 8.294704 8.709958 10.413196 8.642020 6.871815 48 H 7.030915 7.466379 8.549202 6.963462 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630002 6.807180 0.000000 19 C 1.384363 2.782145 7.988789 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714422 4.289738 6.801742 4.473746 4.969033 22 C 6.646061 7.284091 1.372708 7.997420 8.548293 23 C 2.368036 2.386079 8.637658 1.386769 1.385813 24 C 7.901087 7.784277 1.469617 9.252402 9.152959 25 C 4.857968 4.332345 7.233975 5.526180 5.056871 26 C 9.115668 9.143701 2.510216 10.480816 10.508668 27 C 8.093064 7.557329 2.478433 9.395453 8.929854 28 C 10.307748 10.134310 3.778591 11.665633 11.512533 29 C 9.412022 8.723533 3.757901 10.697279 10.085677 30 C 10.446914 9.952364 4.270877 11.770312 11.326914 31 C 11.791059 11.168580 5.700055 13.099980 12.533399 32 H 2.737662 3.837110 4.307425 3.962271 4.801889 33 H 4.133947 4.488784 3.596644 5.466076 5.744832 34 H 2.891820 4.132065 4.747543 4.171622 5.127132 35 H 4.570475 3.837343 4.077921 5.591395 4.993587 36 H 3.384775 2.985128 5.339000 4.164542 3.833078 37 H 4.554605 4.616769 4.296723 5.514039 5.563903 38 H 4.020753 2.915573 4.908684 5.078324 4.234396 39 H 3.349589 1.084259 6.596230 3.866306 2.150505 40 H 2.152655 3.865446 8.640539 1.083350 3.409542 41 H 3.840760 2.165719 8.911890 3.398744 1.084071 42 H 3.636440 4.776068 7.073095 4.322416 5.333934 43 H 7.563844 8.323451 2.218187 8.904278 9.574158 44 H 5.746576 4.884019 7.942171 6.309425 5.514149 45 H 9.242909 9.538831 2.743591 10.610029 10.877456 46 H 7.324389 6.592441 2.662020 8.582373 7.954141 47 H 11.242285 11.166727 4.655877 12.608753 12.543522 48 H 9.749146 8.803114 4.626057 10.979844 10.132390 21 22 23 24 25 21 C 0.000000 22 C 6.856616 0.000000 23 C 5.027912 8.836931 0.000000 24 C 7.787396 2.539048 9.789187 0.000000 25 C 2.085868 7.650969 5.590512 7.917887 0.000000 26 C 8.848096 3.031420 11.092074 1.401956 9.051539 27 C 7.923615 3.772246 9.741359 1.401714 7.697001 28 C 9.877322 4.413750 12.193213 2.423510 9.866031 29 C 9.055636 4.954799 10.973653 2.423491 8.635115 30 C 9.976520 5.219106 12.145578 2.801503 9.681255 31 C 11.199287 6.624802 13.414720 4.230702 10.752641 32 H 4.928901 4.214641 4.827458 5.685282 6.023751 33 H 3.209969 3.808738 6.128323 4.610666 3.867730 34 H 2.647307 4.569323 5.117022 6.005598 4.132810 35 H 6.379162 4.855174 5.742097 4.875789 6.502385 36 H 6.126883 5.779573 4.328572 6.383519 6.555506 37 H 6.988794 4.638180 5.938278 5.353295 7.576501 38 H 3.680184 5.649367 5.132895 5.589729 3.148863 39 H 4.686701 7.264708 3.374555 7.403913 4.290619 40 H 4.977122 8.498061 2.161357 9.968086 6.266638 41 H 5.762190 9.422129 2.143135 9.827703 5.533405 42 H 1.081279 6.921033 5.115357 8.175733 3.145668 43 H 7.592581 1.080552 9.807615 2.948252 8.455363 44 H 3.131122 8.473485 6.180145 8.485021 1.081269 45 H 9.019536 2.736432 11.338947 2.163181 9.450084 46 H 7.300070 4.031003 8.831035 2.144392 6.966507 47 H 10.741948 5.077026 13.186274 3.407542 10.790485 48 H 9.367791 5.896309 11.124336 3.407547 8.717584 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807104 6.131720 8.072742 7.510002 8.386003 33 H 5.703817 4.896842 6.796899 6.133174 6.987128 34 H 7.040956 6.451379 8.255423 7.757294 8.577425 35 H 6.207855 4.664896 7.145786 5.849090 6.997474 36 H 7.674459 6.347004 8.729949 7.584152 8.696136 37 H 6.505768 5.547753 7.602104 6.796667 7.734568 38 H 6.919739 5.225764 7.767030 6.298220 7.501587 39 H 8.792644 6.997609 9.675240 8.071273 9.359615 40 H 11.137685 10.219852 12.371581 11.549122 12.566162 41 H 11.208172 9.474961 12.139391 10.552939 11.846583 42 H 9.168348 8.474618 10.279014 9.663517 10.509753 43 H 2.925933 4.318183 4.261152 5.319274 5.301287 44 H 9.617395 8.113481 10.319573 8.928754 10.008056 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156616 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302511 3.269922 0.000000 34 H 9.937612 2.607890 1.781051 0.000000 35 H 8.238943 3.058901 4.231624 4.727257 0.000000 36 H 9.973949 2.502293 4.707788 4.531777 1.776983 37 H 9.043420 2.480501 4.849414 4.872998 1.774873 38 H 8.666321 4.031618 2.575998 3.457051 3.462727 39 H 10.507103 4.290943 4.522607 4.588538 3.514729 40 H 13.922606 4.492900 6.144049 4.650472 6.467537 41 H 12.990133 5.778972 6.599614 6.129395 5.550849 42 H 11.779448 4.885480 3.598457 2.547986 6.810831 43 H 6.636513 5.149126 4.649647 5.350334 5.912327 44 H 10.981510 6.956381 4.760067 5.184858 7.099869 45 H 4.581505 6.841120 5.911984 7.062815 6.674331 46 H 4.600254 5.557911 4.405709 5.942687 3.805788 47 H 2.671529 8.953387 7.688221 9.097355 8.165964 48 H 2.673887 8.037978 6.623051 8.282063 6.066575 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969677 4.804738 0.000000 39 H 3.118171 4.670080 2.432358 0.000000 40 H 4.977640 6.169031 6.054520 4.949560 0.000000 41 H 4.493114 6.262722 4.787553 2.503784 4.296846 42 H 6.390142 7.160929 4.508421 5.347943 4.604126 43 H 6.817050 5.601256 6.642731 8.325664 9.336504 44 H 7.238824 8.323601 3.674287 4.678564 7.084041 45 H 7.987601 6.718163 7.449235 9.299775 11.177812 46 H 5.511989 4.933230 4.312664 5.976711 9.459298 47 H 9.717384 8.516755 8.798570 10.733987 13.276859 48 H 7.828211 7.209805 6.383663 8.044732 11.889721 41 42 43 44 45 41 H 0.000000 42 H 6.216119 0.000000 43 H 10.467251 7.585160 0.000000 44 H 5.802062 4.162224 9.279750 0.000000 45 H 11.648122 9.216767 2.267010 10.098648 0.000000 46 H 8.453410 7.915344 4.784089 7.358543 4.293677 47 H 13.191751 11.096617 4.714175 11.250877 2.456484 48 H 10.495472 10.065953 6.340640 8.890937 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off 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 0.0628114 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1739128832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2269 2145. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3652 2994. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000019 -0.000000897 -0.000000736 2 9 0.000000038 -0.000000862 -0.000000402 3 9 -0.000000005 0.000000114 -0.000000252 4 8 -0.000000084 0.000000385 -0.000000016 5 7 -0.000000217 -0.000000561 0.000000847 6 7 0.000000221 0.000000109 -0.000000349 7 7 0.000000077 0.000000131 0.000001163 8 7 0.000000003 -0.000000300 0.000001501 9 7 -0.000000105 0.000001122 0.000000289 10 6 0.000000133 -0.000000073 0.000000101 11 6 0.000000014 -0.000000034 -0.000000422 12 6 -0.000000036 -0.000000364 0.000000301 13 6 -0.000000107 -0.000000012 -0.000000307 14 6 0.000000152 0.000000129 -0.000001017 15 6 0.000000127 -0.000000449 -0.000000366 16 6 -0.000000036 -0.000000485 -0.000000013 17 6 0.000000005 0.000000475 0.000000020 18 6 -0.000000096 -0.000000310 -0.000000440 19 6 0.000000217 -0.000000367 -0.000000172 20 6 -0.000000105 0.000000495 -0.000000017 21 6 -0.000000034 -0.000000807 0.000001030 22 6 0.000000214 -0.000000787 -0.000000484 23 6 0.000000094 0.000000144 -0.000000385 24 6 0.000000043 0.000000068 -0.000000218 25 6 -0.000000640 -0.000000112 0.000001562 26 6 0.000000169 -0.000000211 -0.000000282 27 6 -0.000000061 0.000000654 -0.000000216 28 6 -0.000000087 0.000000026 0.000000032 29 6 -0.000000115 0.000000792 0.000000131 30 6 0.000000004 0.000000618 -0.000000056 31 6 -0.000000017 0.000000950 0.000000118 32 1 0.000000168 -0.000000430 -0.000000720 33 1 -0.000000046 -0.000000448 0.000000470 34 1 -0.000000026 -0.000000916 0.000000194 35 1 0.000000107 0.000000679 -0.000000767 36 1 0.000000138 0.000000439 -0.000000937 37 1 0.000000151 0.000000237 -0.000001269 38 1 -0.000000063 0.000000461 0.000000579 39 1 0.000000000 0.000000797 0.000000131 40 1 0.000000080 -0.000000739 -0.000000387 41 1 -0.000000057 0.000000884 -0.000000022 42 1 -0.000000168 -0.000001018 0.000000966 43 1 0.000000169 -0.000001018 -0.000000533 44 1 -0.000000257 0.000000232 0.000001812 45 1 0.000000072 -0.000000604 -0.000000408 46 1 0.000000012 0.000000695 -0.000000033 47 1 0.000000069 -0.000000072 -0.000000161 48 1 -0.000000096 0.000001238 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001812 RMS 0.000000515 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 0.000000045 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 20 32 DE= -3.64D-11 DEPred=-3.71D-11 R= 9.81D-01 Trust test= 9.81D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00132 0.00277 0.00300 0.00375 0.00529 Eigenvalues --- 0.00626 0.00957 0.01260 0.01488 0.01519 Eigenvalues --- 0.01802 0.01938 0.02002 0.02058 0.02074 Eigenvalues --- 0.02136 0.02144 0.02172 0.02173 0.02182 Eigenvalues --- 0.02202 0.02209 0.02213 0.02236 0.02244 Eigenvalues --- 0.02248 0.02270 0.02277 0.02287 0.02440 Eigenvalues --- 0.02469 0.02519 0.02678 0.02884 0.03910 Eigenvalues --- 0.04838 0.04899 0.05211 0.05559 0.05632 Eigenvalues --- 0.05709 0.05826 0.06010 0.06512 0.06562 Eigenvalues --- 0.06993 0.08205 0.08329 0.09340 0.12520 Eigenvalues --- 0.14620 0.15190 0.15409 0.15970 0.15987 Eigenvalues --- 0.16000 0.16004 0.16004 0.16005 0.16007 Eigenvalues --- 0.16027 0.16082 0.16162 0.16897 0.17351 Eigenvalues --- 0.17758 0.18838 0.20302 0.22038 0.22175 Eigenvalues --- 0.22670 0.22962 0.23267 0.24001 0.24173 Eigenvalues --- 0.24369 0.24665 0.24805 0.24872 0.25010 Eigenvalues --- 0.25062 0.25516 0.25840 0.26609 0.26756 Eigenvalues --- 0.27753 0.28840 0.29346 0.31016 0.31145 Eigenvalues --- 0.32126 0.33088 0.33846 0.34463 0.34501 Eigenvalues --- 0.34520 0.34576 0.34779 0.35205 0.35303 Eigenvalues --- 0.35394 0.35408 0.35439 0.35487 0.35539 Eigenvalues --- 0.35584 0.35637 0.35826 0.35864 0.36063 Eigenvalues --- 0.36331 0.41407 0.42075 0.42474 0.42604 Eigenvalues --- 0.42987 0.44352 0.45040 0.45539 0.46463 Eigenvalues --- 0.46748 0.47143 0.47524 0.47714 0.47783 Eigenvalues --- 0.48755 0.48967 0.49578 0.51028 0.52280 Eigenvalues --- 0.53586 0.54087 0.55963 0.56815 0.61012 Eigenvalues --- 0.64274 0.66920 1.26655 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.02662924D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70337 0.29663 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 -0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 -0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 -0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 -0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 -0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 -0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 -0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 -0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 -0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 -0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 -0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 -0.00000 -0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 -0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 -0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 -0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 -0.00000 0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 -0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 -0.00000 0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 -0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 -0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 -0.00000 0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 -0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 -0.00000 -0.00000 0.00000 -0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 -0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 -0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 -0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 -0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 -0.00000 0.00000 0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 -0.00000 0.00000 0.00000 1.85595 A18 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.902241D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726725 2.571939 2 9 0 -3.562985 -1.071719 1.753734 3 9 0 -7.004188 -1.083831 -1.411500 4 8 0 -0.860875 0.258424 -1.269407 5 7 0 -2.103441 2.031833 0.710577 6 7 0 1.541893 -1.033030 0.241349 7 7 0 -1.798958 2.729497 -0.403096 8 7 0 -3.482885 3.731121 0.711401 9 7 0 8.620903 0.986228 -1.665590 10 6 0 -1.547673 -0.221130 -0.144937 11 6 0 -0.889169 -1.576766 0.259138 12 6 0 -1.407275 0.798721 1.007976 13 6 0 -3.027265 -0.455958 -0.471873 14 6 0 -0.801484 -2.524476 -0.938157 15 6 0 0.471840 -1.400763 0.874604 16 6 0 -3.961824 -0.867177 0.477996 17 6 0 -3.505985 -0.269885 -1.770082 18 6 0 2.641012 -0.979580 1.066900 19 6 0 -5.299325 -1.084664 0.194708 20 6 0 -4.839760 -0.476115 -2.105836 21 6 0 -3.110413 2.639880 1.357005 22 6 0 2.392180 -1.322876 2.372487 23 6 0 -5.716755 -0.880300 -1.111859 24 6 0 3.933574 -0.568408 0.501220 25 6 0 -2.655851 3.736679 -0.358002 26 6 0 5.117457 -0.612746 1.250843 27 6 0 3.990417 -0.117203 -0.824671 28 6 0 6.322809 -0.213616 0.698904 29 6 0 5.191534 0.283543 -1.386908 30 6 0 6.367419 0.238941 -0.627056 31 6 0 7.609978 0.651023 -1.200507 32 1 0 -1.538712 -2.019641 1.021264 33 1 0 -0.345892 1.022471 1.144162 34 1 0 -1.815370 0.405593 1.939295 35 1 0 -0.137769 -2.106998 -1.696567 36 1 0 -1.789400 -2.680588 -1.379108 37 1 0 -0.406963 -3.493557 -0.621782 38 1 0 -1.036869 1.216795 -1.329814 39 1 0 -2.794838 0.038097 -2.528392 40 1 0 -5.988627 -1.401946 0.967910 41 1 0 -5.200512 -0.328872 -3.117463 42 1 0 -3.527686 2.261441 2.279952 43 1 0 3.074639 -1.355141 3.209626 44 1 0 -2.674813 4.499363 -1.124224 45 1 0 5.104034 -0.970027 2.275501 46 1 0 3.073649 -0.085895 -1.403020 47 1 0 7.234565 -0.252458 1.285424 48 1 0 5.227016 0.633259 -2.413292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732540 4.675546 0.000000 4 O 4.610893 4.267325 6.289843 0.000000 5 N 5.067342 3.584758 6.182871 2.934159 0.000000 6 N 2.560374 5.324340 8.704596 3.118258 4.785606 7 N 5.929273 4.713062 6.530909 2.781492 1.348967 8 N 7.147340 4.915297 6.331670 4.781021 2.188708 9 N 9.349953 12.820845 15.763666 9.517919 11.034084 10 C 3.857820 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104542 6.358260 2.388551 3.834090 12 C 3.665471 2.949879 6.381480 2.403528 1.446949 13 C 5.007368 2.370545 4.134372 2.416537 2.905296 14 C 3.915878 4.121004 6.385378 2.803175 5.017307 15 C 1.749067 4.142579 7.824175 3.020897 4.294380 16 C 5.218508 1.352190 3.587912 3.733132 3.451368 17 C 6.245474 3.614341 3.609503 2.743427 3.663155 18 C 2.536987 6.242581 9.959077 4.387961 5.630756 19 C 6.522255 2.333582 2.342320 4.862854 4.493590 20 C 7.387964 4.108671 2.352906 4.131669 4.659338 21 C 5.947338 3.760077 6.057402 4.198785 1.342230 22 C 1.712244 5.992489 10.132494 5.132862 5.850353 23 C 7.481951 3.589845 1.337420 4.990099 4.985763 24 C 3.978311 7.617120 11.115700 5.177404 6.576522 25 C 7.068718 5.329448 6.576869 4.018812 2.086508 26 C 4.705983 8.707103 12.419512 6.546072 7.708895 27 C 4.969021 8.038231 11.052605 4.886095 6.641570 28 C 6.079707 9.978875 13.521092 7.463404 8.720314 29 C 6.287103 9.399041 12.272162 6.053602 7.789264 30 C 6.764803 10.295577 13.459752 7.256805 8.761232 31 C 8.190137 11.684626 14.718291 8.480226 9.995469 32 H 2.772006 2.352180 6.055205 3.300942 4.102425 33 H 3.282729 3.886760 7.436452 2.583465 2.072628 34 H 3.387944 2.295875 6.353742 3.350894 2.058493 35 H 4.374432 4.970763 6.948081 2.510093 5.175725 36 H 4.787453 3.943191 5.453870 3.084150 5.164525 37 H 3.825915 4.633449 7.067801 3.834426 5.931539 38 H 5.200588 4.596394 6.395971 0.976267 2.442347 39 H 6.451725 4.489805 4.497199 2.318145 3.865738 40 H 6.925030 2.571052 2.606560 5.835774 5.191505 41 H 8.343610 5.192482 2.594902 4.753175 5.460647 42 H 5.848582 3.374627 6.074844 4.870514 2.131697 43 H 2.448293 6.801324 11.091040 6.176860 6.673032 44 H 8.005522 6.333124 7.070931 4.614868 3.127565 45 H 4.438825 8.683307 12.657645 7.046674 7.962905 46 H 4.892589 7.414976 10.127129 3.951821 5.979492 47 H 6.782687 10.838708 14.515738 8.504370 9.630514 48 H 7.110079 9.875990 12.391704 6.205755 8.090128 6 7 8 9 10 6 N 0.000000 7 N 5.072791 0.000000 8 N 6.940207 2.254099 0.000000 9 N 7.604354 10.639848 12.636700 0.000000 10 C 3.217735 2.972540 4.483151 10.352296 0.000000 11 C 2.491190 4.450862 5.924995 10.035685 1.560337 12 C 3.555365 2.423311 3.604869 10.380148 1.545644 13 C 4.660355 3.414762 4.374855 11.797656 1.533371 14 C 3.017791 5.374521 7.003102 10.081447 2.547822 15 C 1.296632 4.883451 6.480950 8.863269 2.551359 16 C 5.511299 4.288400 4.629061 12.897871 2.575567 17 C 5.487196 3.711992 4.708114 12.192216 2.545282 18 C 1.375665 5.969211 7.734287 6.862215 4.425932 19 C 6.841572 5.211311 5.172833 14.195846 3.864704 20 C 6.822385 4.735161 5.242020 13.547019 3.840310 21 C 6.031493 2.196793 1.321494 12.226791 3.589340 22 C 2.312736 6.456874 7.925811 7.773997 4.803510 23 C 7.385288 5.374209 5.438718 14.469243 4.330207 24 C 2.450212 6.675019 8.575196 5.392867 5.530116 25 C 6.382037 1.323146 1.351902 11.680751 4.115545 26 C 3.739034 7.857665 9.650184 4.830780 6.820962 27 C 2.823190 6.465159 8.545136 4.833850 5.580616 28 C 4.872161 8.708583 10.569424 3.508802 7.915593 29 C 4.207667 7.471115 9.567353 3.511695 6.871252 30 C 5.065346 8.540651 10.536378 2.591367 7.943096 31 C 6.460390 9.668712 11.670219 1.162168 9.259452 32 H 3.327432 4.964962 6.078412 10.930334 2.143536 33 H 2.933238 2.723848 4.167108 9.396777 2.156988 34 H 4.027888 3.299636 3.917584 11.056588 2.192822 35 H 2.780322 5.274874 7.146449 9.288883 2.819908 36 H 4.054361 5.497427 6.953281 11.040925 2.762343 37 H 3.255339 6.380586 7.964587 10.132146 3.498197 38 H 3.765672 1.930765 4.058495 9.666357 1.931964 39 H 5.256046 3.571035 4.960654 11.487494 2.702495 40 H 7.574479 6.041672 5.717772 15.035859 4.728089 41 H 7.565546 5.319021 5.839005 13.959546 4.710706 42 H 6.380444 3.225883 2.149958 12.836731 3.995459 43 H 3.356148 7.313547 8.666736 7.746663 5.822786 44 H 7.088919 2.102278 2.147719 11.841807 4.951011 45 H 4.102510 8.277237 9.913747 5.632717 7.117905 46 H 2.438706 5.715643 7.875819 5.656007 4.791417 47 H 5.840025 9.661661 11.448237 3.487802 8.898012 48 H 4.837744 7.602592 9.758218 3.493153 7.195264 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074132 0.000000 15 C 1.504035 2.895961 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839255 4.483234 17 C 3.559971 3.641992 1.396117 3.617956 4.908802 18 C 3.670325 4.422042 5.896725 4.272908 2.218035 19 C 4.437994 4.399613 2.449868 4.856647 5.819667 20 C 4.734101 4.806556 2.440365 4.676209 6.160446 21 C 4.890740 2.532265 3.596654 6.104874 5.421443 22 C 3.911260 4.560584 6.181611 4.754335 2.436683 23 C 5.066585 5.087674 2.796963 5.185883 6.520401 24 C 4.932974 5.536290 7.029426 5.321539 3.579920 25 C 5.633358 3.472238 4.210597 6.555709 6.139632 26 C 6.163795 6.680071 8.326394 6.593959 4.726974 27 C 5.207238 5.773438 7.034706 5.363782 4.112839 28 C 7.352836 7.802215 9.426205 7.666524 5.972774 29 C 6.568498 7.038832 8.302579 6.633447 5.497893 30 C 7.532609 7.964455 9.421627 7.689371 6.300909 31 C 8.906689 9.284938 10.719481 8.994738 7.711610 32 H 1.094934 2.821457 2.624948 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138170 2.571655 34 H 2.758717 1.090160 2.832789 4.230012 3.102873 35 H 2.161141 4.167660 3.546124 1.090867 2.735199 36 H 2.170873 4.236717 2.702658 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769073 3.739957 39 H 3.742951 3.874245 2.127765 3.615120 4.931723 40 H 5.151446 5.082649 3.426008 5.639115 6.461141 41 H 5.616614 5.716586 3.426120 5.377871 7.018627 42 H 5.077134 2.872910 3.899643 6.379138 5.602049 43 H 4.946339 5.438193 7.182980 5.796187 3.496994 44 H 6.482404 4.455074 5.010489 7.271747 6.979128 45 H 6.352349 6.865292 8.598277 6.900656 4.858525 46 H 4.548560 5.164700 6.182648 4.602112 3.699440 47 H 8.294703 8.709957 10.413197 8.642017 6.871814 48 H 7.030918 7.466342 8.549191 6.963485 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629999 6.807180 0.000000 19 C 1.384363 2.782145 7.988787 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714432 4.289741 6.801731 4.473756 4.969038 22 C 6.646061 7.284093 1.372708 7.997419 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901083 7.784276 1.469617 9.252399 9.152959 25 C 4.857978 4.332349 7.233962 5.526191 5.056878 26 C 9.115666 9.143702 2.510216 10.480815 10.508670 27 C 8.093055 7.557324 2.478433 9.395446 8.929851 28 C 10.307745 10.134310 3.778591 11.665630 11.512534 29 C 9.412013 8.723528 3.757900 10.697272 10.085673 30 C 10.446908 9.952362 4.270877 11.770307 11.326913 31 C 11.791052 11.168577 5.700055 13.099975 12.533397 32 H 2.737660 3.837111 4.307424 3.962270 4.801890 33 H 4.133946 4.488785 3.596634 5.466075 5.744833 34 H 2.891816 4.132061 4.747539 4.171617 5.127127 35 H 4.570478 3.837351 4.077922 5.591399 4.993596 36 H 3.384777 2.985132 5.339001 4.164545 3.833084 37 H 4.554604 4.616773 4.296729 5.514039 5.563908 38 H 4.020756 2.915576 4.908678 5.078327 4.234399 39 H 3.349589 1.084259 6.596231 3.866306 2.150506 40 H 2.152655 3.865446 8.640536 1.083350 3.409542 41 H 3.840761 2.165719 8.911892 3.398744 1.084071 42 H 3.636450 4.776071 7.073086 4.322426 5.333938 43 H 7.563843 8.323453 2.218187 8.904277 9.574160 44 H 5.746587 4.884025 7.942156 6.309437 5.514158 45 H 9.242910 9.538835 2.743590 10.610029 10.877459 46 H 7.324377 6.592433 2.662020 8.582364 7.954136 47 H 11.242284 11.166729 4.655877 12.608752 12.543524 48 H 9.749135 8.803107 4.626057 10.979835 10.132385 21 22 23 24 25 21 C 0.000000 22 C 6.856615 0.000000 23 C 5.027919 8.836932 0.000000 24 C 7.787376 2.539047 9.789185 0.000000 25 C 2.085868 7.650966 5.590522 7.917863 0.000000 26 C 8.848090 3.031420 11.092074 1.401956 9.051530 27 C 7.923572 3.772245 9.741354 1.401714 7.696951 28 C 9.877308 4.413750 12.193213 2.423510 9.866013 29 C 9.055590 4.954798 10.973649 2.423491 8.635059 30 C 9.976487 5.219105 12.145575 2.801503 9.681216 31 C 11.199250 6.624801 13.414717 4.230701 10.752597 32 H 4.928905 4.214641 4.827458 5.685283 6.023753 33 H 3.209967 3.808736 6.128323 4.610650 3.867730 34 H 2.647307 4.569326 5.117017 6.005589 4.132810 35 H 6.379166 4.855172 5.742104 4.875793 6.502388 36 H 6.126888 5.779572 4.328577 6.383523 6.555510 37 H 6.988797 4.638179 5.938281 5.353307 7.576503 38 H 3.680184 5.649367 5.132899 5.589717 3.148862 39 H 4.686701 7.264711 3.374555 7.403913 4.290619 40 H 4.977134 8.498059 2.161358 9.968082 6.266650 41 H 5.762193 9.422132 2.143135 9.827704 5.533410 42 H 1.081279 6.921033 5.115363 8.175716 3.145668 43 H 7.592579 1.080552 9.807615 2.948251 8.455360 44 H 3.131122 8.473481 6.180157 8.484995 1.081269 45 H 9.019546 2.736433 11.338948 2.163180 9.450092 46 H 7.300014 4.031002 8.831029 2.144392 6.966441 47 H 10.741941 5.077026 13.186275 3.407542 10.790477 48 H 9.367731 5.896308 11.124330 3.407547 8.717512 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807103 6.131722 8.072742 7.510004 8.386004 33 H 5.703814 4.896808 6.796892 6.133141 6.987107 34 H 7.040957 6.451356 8.255420 7.757270 8.577410 35 H 6.207851 4.664912 7.145785 5.849107 6.997482 36 H 7.674457 6.347017 8.729950 7.584166 8.696144 37 H 6.505768 5.547782 7.602109 6.796696 7.734586 38 H 6.919736 5.225737 7.767022 6.298193 7.501569 39 H 8.792646 6.997605 9.675241 8.071268 9.359613 40 H 11.137684 10.219845 12.371578 11.549114 12.566157 41 H 11.208174 9.474961 12.139393 10.552938 11.846584 42 H 9.168343 8.474579 10.279001 9.663474 10.509723 43 H 2.925933 4.318181 4.261152 5.319272 5.301285 44 H 9.617384 8.113427 10.319553 8.928693 10.008013 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302488 3.269919 0.000000 34 H 9.937595 2.607888 1.781051 0.000000 35 H 8.238953 3.058901 4.231622 4.727256 0.000000 36 H 9.973958 2.502295 4.707786 4.531775 1.776984 37 H 9.043440 2.480500 4.849412 4.872997 1.774874 38 H 8.666302 4.031617 2.575999 3.457050 3.462728 39 H 10.507100 4.290944 4.522608 4.588534 3.514738 40 H 13.922599 4.492899 6.144048 4.650468 6.467540 41 H 12.990134 5.778974 6.599614 6.129390 5.550859 42 H 11.779414 4.885486 3.598455 2.547988 6.810836 43 H 6.636510 5.149126 4.649647 5.350338 5.912325 44 H 10.981460 6.956383 4.760066 5.184858 7.099871 45 H 4.581505 6.841117 5.911994 7.062827 6.674319 46 H 4.600254 5.557914 4.405663 5.942655 3.805816 47 H 2.671529 8.953385 7.688220 9.097357 8.165960 48 H 2.673887 8.037980 6.623010 8.282032 6.066599 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969676 4.804739 0.000000 39 H 3.118174 4.670085 2.432359 0.000000 40 H 4.977642 6.169030 6.054523 4.949560 0.000000 41 H 4.493120 6.262728 4.787557 2.503785 4.296846 42 H 6.390149 7.160934 4.508422 5.347943 4.604138 43 H 6.817049 5.601255 6.642731 8.325667 9.336502 44 H 7.238827 8.323603 3.674286 4.678566 7.084055 45 H 7.987592 6.718150 7.449241 9.299779 11.177812 46 H 5.512010 4.933271 4.312624 5.976703 9.459289 47 H 9.717381 8.516755 8.798568 10.733990 13.276857 48 H 7.828232 7.209843 6.383627 8.044725 11.889711 41 42 43 44 45 41 H 0.000000 42 H 6.216121 0.000000 43 H 10.467254 7.585160 0.000000 44 H 5.802069 4.162224 9.279746 0.000000 45 H 11.648125 9.216778 2.267013 10.098655 0.000000 46 H 8.453408 7.915295 4.784087 7.358474 4.293677 47 H 13.191755 11.096613 4.714175 11.250866 2.456485 48 H 10.495470 10.065899 6.340636 8.890858 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757727 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741209533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3130 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2256 2094. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000090 -0.000000969 -0.000000620 2 9 0.000000078 -0.000000883 -0.000000319 3 9 0.000000057 0.000000124 -0.000000257 4 8 -0.000000041 0.000000386 0.000000146 5 7 -0.000000089 -0.000000459 0.000000935 6 7 0.000000034 -0.000000072 -0.000000336 7 7 -0.000000121 0.000000029 0.000000978 8 7 -0.000000181 -0.000000605 0.000001427 9 7 -0.000000111 0.000001118 0.000000283 10 6 0.000000030 -0.000000048 -0.000000029 11 6 0.000000109 -0.000000185 -0.000000515 12 6 -0.000000026 -0.000000497 0.000000363 13 6 0.000000028 0.000000013 -0.000000075 14 6 0.000000131 0.000000307 -0.000000908 15 6 0.000000127 -0.000000238 -0.000000545 16 6 0.000000014 -0.000000427 -0.000000206 17 6 -0.000000030 0.000000469 -0.000000030 18 6 0.000000047 -0.000000219 -0.000000476 19 6 0.000000092 -0.000000387 -0.000000280 20 6 -0.000000024 0.000000513 -0.000000059 21 6 -0.000000215 -0.000000556 0.000001092 22 6 0.000000131 -0.000000756 -0.000000493 23 6 0.000000008 0.000000085 -0.000000215 24 6 0.000000025 0.000000036 -0.000000253 25 6 -0.000000312 0.000000100 0.000001669 26 6 -0.000000003 -0.000000170 -0.000000273 27 6 -0.000000027 0.000000514 -0.000000050 28 6 0.000000019 0.000000068 -0.000000010 29 6 -0.000000176 0.000000805 0.000000006 30 6 -0.000000106 0.000000582 0.000000038 31 6 0.000000143 0.000000975 0.000000071 32 1 0.000000127 -0.000000480 -0.000000723 33 1 -0.000000037 -0.000000443 0.000000434 34 1 -0.000000003 -0.000000844 0.000000226 35 1 0.000000089 0.000000637 -0.000000765 36 1 0.000000127 0.000000420 -0.000000956 37 1 0.000000182 0.000000225 -0.000001290 38 1 -0.000000112 0.000000467 0.000000525 39 1 -0.000000036 0.000000806 0.000000094 40 1 0.000000093 -0.000000726 -0.000000405 41 1 -0.000000038 0.000000883 -0.000000005 42 1 -0.000000087 -0.000001089 0.000000944 43 1 0.000000152 -0.000001051 -0.000000496 44 1 -0.000000269 0.000000236 0.000001802 45 1 0.000000092 -0.000000551 -0.000000401 46 1 0.000000002 0.000000694 -0.000000043 47 1 0.000000070 -0.000000044 -0.000000164 48 1 -0.000000055 0.000001207 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001802 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000038 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 20 33 DE= 2.05D-11 DEPred=-9.90D-12 R=-2.07D+00 Trust test=-2.07D+00 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00210 0.00220 0.00309 0.00387 0.00541 Eigenvalues --- 0.00601 0.00958 0.01262 0.01494 0.01539 Eigenvalues --- 0.01803 0.01929 0.01992 0.02058 0.02074 Eigenvalues --- 0.02136 0.02145 0.02173 0.02174 0.02182 Eigenvalues --- 0.02203 0.02208 0.02212 0.02237 0.02247 Eigenvalues --- 0.02256 0.02271 0.02278 0.02288 0.02441 Eigenvalues --- 0.02466 0.02519 0.02711 0.02883 0.03911 Eigenvalues --- 0.04852 0.04903 0.05282 0.05561 0.05634 Eigenvalues --- 0.05706 0.05851 0.06020 0.06518 0.06580 Eigenvalues --- 0.07013 0.08177 0.08321 0.09317 0.12552 Eigenvalues --- 0.14414 0.15024 0.15426 0.15969 0.15988 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16008 Eigenvalues --- 0.16027 0.16062 0.16153 0.16859 0.17268 Eigenvalues --- 0.17776 0.18816 0.20441 0.22007 0.22109 Eigenvalues --- 0.22657 0.22897 0.23250 0.23989 0.24166 Eigenvalues --- 0.24349 0.24662 0.24784 0.24865 0.25009 Eigenvalues --- 0.25065 0.25447 0.25843 0.26619 0.26781 Eigenvalues --- 0.27751 0.28857 0.29389 0.31034 0.31148 Eigenvalues --- 0.32015 0.33090 0.33814 0.34457 0.34499 Eigenvalues --- 0.34506 0.34544 0.34780 0.35096 0.35304 Eigenvalues --- 0.35396 0.35407 0.35444 0.35485 0.35541 Eigenvalues --- 0.35576 0.35622 0.35830 0.35866 0.36067 Eigenvalues --- 0.36329 0.41250 0.42045 0.42472 0.42601 Eigenvalues --- 0.42992 0.44155 0.45055 0.45515 0.46451 Eigenvalues --- 0.46673 0.46788 0.47512 0.47700 0.47762 Eigenvalues --- 0.48566 0.48942 0.49542 0.50981 0.52296 Eigenvalues --- 0.53591 0.54124 0.55951 0.56816 0.61043 Eigenvalues --- 0.64161 0.66936 1.26650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.18602163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09740219D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 -0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 -0.00000 0.00000 0.00000 0.00000 2.55473 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 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3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D124 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.103861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726678 2.571944 2 9 0 -3.562991 -1.071742 1.753721 3 9 0 -7.004172 -1.083850 -1.411537 4 8 0 -0.860873 0.258464 -1.269385 5 7 0 -2.103474 2.031835 0.710611 6 7 0 1.541903 -1.033021 0.241346 7 7 0 -1.798990 2.729517 -0.403049 8 7 0 -3.482947 3.731098 0.711441 9 7 0 8.620931 0.986137 -1.665625 10 6 0 -1.547675 -0.221112 -0.144926 11 6 0 -0.889161 -1.576747 0.259135 12 6 0 -1.407294 0.798727 1.008000 13 6 0 -3.027262 -0.455949 -0.471874 14 6 0 -0.801470 -2.524443 -0.938171 15 6 0 0.471846 -1.400740 0.874602 16 6 0 -3.961823 -0.867188 0.477982 17 6 0 -3.505975 -0.269864 -1.770084 18 6 0 2.641020 -0.979562 1.066900 19 6 0 -5.299321 -1.084685 0.194683 20 6 0 -4.839746 -0.476104 -2.105850 21 6 0 -3.110464 2.639855 1.357035 22 6 0 2.392181 -1.322838 2.372491 23 6 0 -5.716744 -0.880310 -1.111883 24 6 0 3.933585 -0.568408 0.501215 25 6 0 -2.655900 3.736684 -0.357953 26 6 0 5.117458 -0.612687 1.250858 27 6 0 3.990444 -0.117283 -0.824702 28 6 0 6.322814 -0.213580 0.698912 29 6 0 5.191565 0.283439 -1.386946 30 6 0 6.367439 0.238895 -0.627076 31 6 0 7.610004 0.650951 -1.200535 32 1 0 -1.538701 -2.019636 1.021256 33 1 0 -0.345914 1.022488 1.144192 34 1 0 -1.815388 0.405585 1.939314 35 1 0 -0.137764 -2.106949 -1.696580 36 1 0 -1.789386 -2.680564 -1.379118 37 1 0 -0.406933 -3.493522 -0.621808 38 1 0 -1.036878 1.216834 -1.329783 39 1 0 -2.794827 0.038135 -2.528387 40 1 0 -5.988624 -1.401983 0.967878 41 1 0 -5.200492 -0.328853 -3.117477 42 1 0 -3.527741 2.261395 2.279972 43 1 0 3.074638 -1.355100 3.209631 44 1 0 -2.674867 4.499378 -1.124165 45 1 0 5.104024 -0.969900 2.275540 46 1 0 3.073684 -0.086018 -1.403066 47 1 0 7.234561 -0.252376 1.285448 48 1 0 5.227058 0.633092 -2.413352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732541 4.675546 0.000000 4 O 4.610874 4.267324 6.289844 0.000000 5 N 5.067315 3.584753 6.182867 2.934158 0.000000 6 N 2.560374 5.324352 8.704597 3.118265 4.785637 7 N 5.929245 4.713059 6.530906 2.781493 1.348966 8 N 7.147314 4.915284 6.331650 4.781017 2.188708 9 N 9.349955 12.820872 15.763669 9.517938 11.034167 10 C 3.857806 2.896537 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358259 2.388550 3.834090 12 C 3.665446 2.949878 6.381481 2.403527 1.446949 13 C 5.007360 2.370544 4.134373 2.416537 2.905292 14 C 3.915891 4.120998 6.385367 2.803177 5.017306 15 C 1.749068 4.142584 7.824175 3.020891 4.294384 16 C 5.218505 1.352190 3.587912 3.733132 3.451364 17 C 6.245467 3.614341 3.609503 2.743427 3.663151 18 C 2.536988 6.242593 9.959079 4.387959 5.630778 19 C 6.522255 2.333582 2.342320 4.862855 4.493586 20 C 7.387959 4.108671 2.352906 4.131669 4.659334 21 C 5.947313 3.760065 6.057387 4.198781 1.342230 22 C 1.712244 5.992495 10.132494 5.132849 5.850349 23 C 7.481949 3.589844 1.337420 4.990099 4.985759 24 C 3.978312 7.617137 11.115702 5.177410 6.576564 25 C 7.068691 5.329440 6.576857 4.018811 2.086508 26 C 4.705984 8.707112 12.419511 6.546066 7.708905 27 C 4.969022 8.038260 11.052611 4.886124 6.641666 28 C 6.079709 9.978888 13.521092 7.463403 8.720341 29 C 6.287105 9.399073 12.272168 6.053632 7.789367 30 C 6.764805 10.295601 13.459756 7.256821 8.761302 31 C 8.190139 11.684653 14.718295 8.480245 9.995547 32 H 2.772008 2.352182 6.055208 3.300943 4.102424 33 H 3.282701 3.886761 7.436452 2.583461 2.072629 34 H 3.387920 2.295878 6.353747 3.350894 2.058493 35 H 4.374447 4.970755 6.948060 2.510091 5.175723 36 H 4.787462 3.943180 5.453856 3.084163 5.164525 37 H 3.825937 4.633450 7.067797 3.834426 5.931540 38 H 5.200566 4.596392 6.395970 0.976267 2.442348 39 H 6.451716 4.489805 4.497198 2.318148 3.865737 40 H 6.925031 2.571051 2.606561 5.835773 5.191501 41 H 8.343604 5.192481 2.594902 4.753176 5.460644 42 H 5.848558 3.374609 6.074824 4.870508 2.131696 43 H 2.448291 6.801330 11.091041 6.176846 6.673025 44 H 8.005495 6.333116 7.070919 4.614869 3.127565 45 H 4.438827 8.683307 12.657644 7.046657 7.962879 46 H 4.892590 7.415013 10.127138 3.951871 5.979623 47 H 6.782688 10.838717 14.515737 8.504363 9.630522 48 H 7.110080 9.876028 12.391712 6.205797 8.090261 6 7 8 9 10 6 N 0.000000 7 N 5.072820 0.000000 8 N 6.940240 2.254099 0.000000 9 N 7.604353 10.639936 12.636816 0.000000 10 C 3.217747 2.972540 4.483146 10.352320 0.000000 11 C 2.491190 4.450864 5.924991 10.035683 1.560337 12 C 3.555393 2.423311 3.604869 10.380207 1.545644 13 C 4.660361 3.414759 4.374842 11.797672 1.533370 14 C 3.017780 5.374523 7.003095 10.081419 2.547822 15 C 1.296631 4.883453 6.480955 8.863268 2.551358 16 C 5.511306 4.288397 4.629045 12.897890 2.575566 17 C 5.487197 3.711990 4.708099 12.192223 2.545281 18 C 1.375665 5.969230 7.734315 6.862216 4.425938 19 C 6.841578 5.211308 5.172815 14.195861 3.864704 20 C 6.822384 4.735159 5.242002 13.547021 3.840310 21 C 6.031525 2.196793 1.321494 12.226892 3.589335 22 C 2.312736 6.456866 7.925811 7.774000 4.803504 23 C 7.385290 5.374206 5.438699 14.469250 4.330206 24 C 2.450212 6.675060 8.575249 5.392868 5.530129 25 C 6.382068 1.323145 1.351902 11.680858 4.115542 26 C 3.739036 7.857671 9.650202 4.830781 6.820963 27 C 2.823187 6.465262 8.545252 4.833850 5.580648 28 C 4.872162 8.708608 10.569465 3.508803 7.915600 29 C 4.207664 7.471226 9.567484 3.511694 6.871284 30 C 5.065346 8.540724 10.536471 2.591367 7.943117 31 C 6.460389 9.668795 11.670326 1.162167 9.259476 32 H 3.327430 4.964962 6.078406 10.930331 2.143537 33 H 2.933275 2.723845 4.167111 9.396846 2.156988 34 H 4.027913 3.299636 3.917584 11.056645 2.192823 35 H 2.780316 5.274874 7.146439 9.288858 2.819904 36 H 4.054354 5.497434 6.953273 11.040901 2.762347 37 H 3.255313 6.380588 7.964581 10.132090 3.498197 38 H 3.765687 1.930767 4.058494 9.666400 1.931965 39 H 5.256046 3.571035 4.960643 11.487498 2.702496 40 H 7.574484 6.041669 5.717753 15.035876 4.728088 41 H 7.565543 5.319019 5.838988 13.959542 4.710705 42 H 6.380475 3.225883 2.149959 12.836832 3.995451 43 H 3.356148 7.313536 8.666734 7.746670 5.822779 44 H 7.088950 2.102279 2.147719 11.841922 4.951009 45 H 4.102516 8.277205 9.913720 5.632717 7.117896 46 H 2.438700 5.715787 7.875971 5.656006 4.791464 47 H 5.840027 9.661665 11.448255 3.487803 8.898012 48 H 4.837740 7.602741 9.758389 3.493152 7.195306 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522308 2.527555 0.000000 14 C 1.529496 3.898469 3.074127 0.000000 15 C 1.504035 2.895966 3.866444 2.483986 0.000000 16 C 3.161110 3.095450 1.394542 3.839247 4.483236 17 C 3.559970 3.641991 1.396117 3.617949 4.908799 18 C 3.670326 4.422061 5.896729 4.272903 2.218036 19 C 4.437993 4.399613 2.449869 4.856637 5.819669 20 C 4.734099 4.806556 2.440365 4.676200 6.160443 21 C 4.890736 2.532265 3.596642 6.104867 5.421448 22 C 3.911259 4.560579 6.181608 4.754339 2.436683 23 C 5.066584 5.087674 2.796964 5.185872 6.520400 24 C 4.932974 5.536323 7.029434 5.321527 3.579920 25 C 5.633357 3.472238 4.210588 6.555706 6.139635 26 C 6.163798 6.680079 8.326394 6.593964 4.726976 27 C 5.207233 5.773512 7.034727 5.363742 4.112836 28 C 7.352837 7.802235 9.426209 7.666521 5.972775 29 C 6.568494 7.038909 8.302601 6.633406 5.497891 30 C 7.532607 7.964506 9.421641 7.689348 6.300909 31 C 8.906687 9.284995 10.719497 8.994712 7.711610 32 H 1.094934 2.821456 2.624951 2.153530 2.108754 33 H 2.799012 1.093227 3.462236 4.138175 2.571662 34 H 2.758720 1.090160 2.832792 4.230013 3.102880 35 H 2.161141 4.167662 3.546111 1.090867 2.735202 36 H 2.170873 4.236719 2.702655 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718683 38 H 3.217231 2.403591 2.737853 3.769075 3.739954 39 H 3.742951 3.874246 2.127766 3.615116 4.931719 40 H 5.151444 5.082648 3.426008 5.639105 6.461144 41 H 5.616612 5.716586 3.426120 5.377861 7.018623 42 H 5.077127 2.872909 3.899628 6.379126 5.602053 43 H 4.946338 5.438185 7.182976 5.796192 3.496994 44 H 6.482404 4.455074 5.010482 7.271745 6.979131 45 H 6.352356 6.865272 8.598270 6.900681 4.858531 46 H 4.548552 5.164802 6.182679 4.602050 3.699436 47 H 8.294706 8.709963 10.413196 8.642023 6.871816 48 H 7.030912 7.466439 8.549220 6.963429 6.128553 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630006 6.807179 0.000000 19 C 1.384364 2.782145 7.988793 0.000000 20 C 2.756789 1.390762 8.141355 2.423640 0.000000 21 C 3.714417 4.289729 6.801758 4.473740 4.969023 22 C 6.646063 7.284087 1.372708 7.997422 8.548290 23 C 2.368035 2.386079 8.637659 1.386768 1.385813 24 C 7.901093 7.784278 1.469616 9.252408 9.152958 25 C 4.857968 4.332340 7.233985 5.526181 5.056867 26 C 9.115671 9.143698 2.510216 10.480819 10.508666 27 C 8.093077 7.557336 2.478432 9.395463 8.929857 28 C 10.307753 10.134309 3.778592 11.665637 11.512530 29 C 9.412036 8.723540 3.757900 10.697290 10.085680 30 C 10.446925 9.952367 4.270877 11.770320 11.326915 31 C 11.791070 11.168584 5.700056 13.099989 12.533400 32 H 2.737663 3.837114 4.307424 3.962274 4.801893 33 H 4.133946 4.488783 3.596658 5.466076 5.744831 34 H 2.891820 4.132064 4.747558 4.171622 5.127131 35 H 4.570465 3.837333 4.077924 5.591383 4.993575 36 H 3.384766 2.985131 5.338998 4.164532 3.833077 37 H 4.554603 4.616771 4.296714 5.514037 5.563904 38 H 4.020755 2.915575 4.908683 5.078327 4.234398 39 H 3.349589 1.084259 6.596228 3.866306 2.150505 40 H 2.152655 3.865446 8.640543 1.083350 3.409542 41 H 3.840760 2.165718 8.911888 3.398743 1.084071 42 H 3.636431 4.776056 7.073114 4.322404 5.333920 43 H 7.563845 8.323447 2.218187 8.904281 9.574155 44 H 5.746578 4.884017 7.942178 6.309427 5.514148 45 H 9.242908 9.538827 2.743592 10.610029 10.877453 46 H 7.324406 6.592452 2.662020 8.582386 7.954147 47 H 11.242287 11.166723 4.655877 12.608755 12.543518 48 H 9.749164 8.803124 4.626057 10.979857 10.132395 21 22 23 24 25 21 C 0.000000 22 C 6.856616 0.000000 23 C 5.027904 8.836931 0.000000 24 C 7.787426 2.539048 9.789189 0.000000 25 C 2.085868 7.650961 5.590510 7.917910 0.000000 26 C 8.848107 3.031420 11.092074 1.401956 9.051541 27 C 7.923678 3.772247 9.741364 1.401714 7.697065 28 C 9.877346 4.413751 12.193214 2.423511 9.866046 29 C 9.055707 4.954800 10.973659 2.423491 8.635187 30 C 9.976570 5.219108 12.145581 2.801504 9.681302 31 C 11.199345 6.624804 13.414724 4.230703 10.752697 32 H 4.928899 4.214641 4.827462 5.685281 6.023750 33 H 3.209971 3.808732 6.128322 4.610692 3.867730 34 H 2.647307 4.569324 5.117022 6.005621 4.132810 35 H 6.379157 4.855181 5.742084 4.875786 6.502382 36 H 6.126879 5.779575 4.328565 6.383514 6.555509 37 H 6.988792 4.638183 5.938278 5.353277 7.576500 38 H 3.680182 5.649355 5.132898 5.589735 3.148862 39 H 4.686692 7.264703 3.374555 7.403912 4.290612 40 H 4.977117 8.498064 2.161358 9.968091 6.266639 41 H 5.762179 9.422125 2.143135 9.827700 5.533400 42 H 1.081279 6.921038 5.115343 8.175766 3.145668 43 H 7.592579 1.080552 9.807615 2.948253 8.455352 44 H 3.131122 8.473475 6.180146 8.485043 1.081269 45 H 9.019523 2.736432 11.338945 2.163181 9.450060 46 H 7.300152 4.031005 8.831043 2.144391 6.966595 47 H 10.741959 5.077027 13.186273 3.407542 10.790487 48 H 9.367881 5.896311 11.124343 3.407547 8.717682 26 27 28 29 30 26 C 0.000000 27 C 2.413200 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786852 1.385421 2.424367 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717378 3.719227 2.451973 2.453295 1.429200 32 H 6.807105 6.131717 8.072743 7.509999 8.386001 33 H 5.703824 4.896899 6.796917 6.133232 6.987168 34 H 7.040966 6.451423 8.255441 7.757340 8.577459 35 H 6.207863 4.664873 7.145789 5.849067 6.997463 36 H 7.674463 6.346985 8.729949 7.584132 8.696126 37 H 6.505766 5.547710 7.602093 6.796621 7.734539 38 H 6.919733 5.225795 7.767030 6.298253 7.501605 39 H 8.792640 6.997614 9.675237 8.071278 9.359616 40 H 11.137689 10.219862 12.371586 11.549133 12.566171 41 H 11.208167 9.474961 12.139387 10.552938 11.846581 42 H 9.168363 8.474680 10.279041 9.663586 10.509806 43 H 2.925933 4.318186 4.261154 5.319278 5.301290 44 H 9.617395 8.113545 10.319586 8.928828 10.008103 45 H 1.085243 3.402721 2.131484 3.871992 3.388595 46 H 3.390826 1.084403 3.871876 2.149925 3.399493 47 H 2.147824 3.872374 1.084810 3.406262 2.156616 48 H 3.871746 2.148509 3.406423 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302555 3.269920 0.000000 34 H 9.937649 2.607889 1.781051 0.000000 35 H 8.238931 3.058901 4.231629 4.727258 0.000000 36 H 9.973937 2.502292 4.707792 4.531775 1.776983 37 H 9.043388 2.480504 4.849416 4.873000 1.774873 38 H 8.666342 4.031618 2.575996 3.457051 3.462726 39 H 10.507105 4.290948 4.522606 4.588538 3.514722 40 H 13.922616 4.492900 6.144048 4.650471 6.467524 41 H 12.990131 5.778977 6.599612 6.129394 5.550837 42 H 11.779508 4.885476 3.598459 2.547986 6.810825 43 H 6.636517 5.149126 4.649638 5.350333 5.912335 44 H 10.981566 6.956382 4.760066 5.184858 7.099866 45 H 4.581505 6.841124 5.911969 7.062809 6.674351 46 H 4.600254 5.557906 4.405787 5.942744 3.805748 47 H 2.671529 8.953387 7.688227 9.097364 8.165973 48 H 2.673887 8.037973 6.623124 8.282120 6.066540 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969687 4.804739 0.000000 39 H 3.118181 4.670084 2.432359 0.000000 40 H 4.977626 6.169028 6.054522 4.949560 0.000000 41 H 4.493116 6.262724 4.787555 2.503783 4.296846 42 H 6.390132 7.160925 4.508419 5.347931 4.604115 43 H 6.817052 5.601260 6.642716 8.325658 9.336507 44 H 7.238829 8.323602 3.674287 4.678560 7.084044 45 H 7.987615 6.718181 7.449217 9.299769 11.177814 46 H 5.511959 4.933169 4.312715 5.976721 9.459311 47 H 9.717388 8.516754 8.798563 10.733982 13.276862 48 H 7.828183 7.209746 6.383711 8.044741 11.889734 41 42 43 44 45 41 H 0.000000 42 H 6.216104 0.000000 43 H 10.467247 7.585163 0.000000 44 H 5.802059 4.162224 9.279736 0.000000 45 H 11.648117 9.216759 2.267006 10.098621 0.000000 46 H 8.453412 7.915423 4.784093 7.358633 4.293677 47 H 13.191746 11.096633 4.714175 11.250875 2.456483 48 H 10.495472 10.066040 6.340644 8.891040 4.956857 46 47 48 46 H 0.000000 47 H 4.956680 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757736 0.0628111 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1734693199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1634 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2258 2124. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 -0.000000121 -0.000000988 -0.000000961 2 9 -0.000000011 -0.000000844 -0.000000488 3 9 0.000000198 0.000000129 -0.000000136 4 8 -0.000000006 0.000000266 -0.000000118 5 7 -0.000000165 -0.000000624 0.000000952 6 7 0.000000334 0.000000185 -0.000000448 7 7 0.000000138 0.000000031 0.000000738 8 7 -0.000000165 -0.000000541 0.000001343 9 7 0.000000021 0.000001114 0.000000268 10 6 0.000000222 -0.000000030 0.000000143 11 6 -0.000000048 -0.000000005 -0.000000365 12 6 -0.000000107 -0.000000186 0.000000392 13 6 -0.000000083 0.000000041 -0.000000710 14 6 0.000000249 -0.000000059 -0.000001217 15 6 0.000000162 -0.000000523 0.000000014 16 6 -0.000000415 -0.000000663 0.000000396 17 6 -0.000000020 0.000000464 -0.000000048 18 6 -0.000000461 -0.000000490 -0.000000644 19 6 0.000000651 -0.000000334 0.000000157 20 6 -0.000000198 0.000000458 0.000000114 21 6 -0.000000016 -0.000000783 0.000001297 22 6 0.000000439 -0.000000676 -0.000000267 23 6 -0.000000166 0.000000218 -0.000000924 24 6 0.000000231 0.000000085 -0.000000086 25 6 -0.000000564 0.000000138 0.000001926 26 6 0.000000303 -0.000000233 -0.000000144 27 6 -0.000000080 0.000000769 -0.000000600 28 6 -0.000000167 -0.000000113 0.000000412 29 6 -0.000000219 0.000000770 0.000000128 30 6 0.000000163 0.000000704 -0.000000308 31 6 -0.000000335 0.000000947 0.000000203 32 1 0.000000183 -0.000000352 -0.000000766 33 1 -0.000000072 -0.000000433 0.000000479 34 1 -0.000000013 -0.000000937 0.000000138 35 1 0.000000096 0.000000708 -0.000000730 36 1 0.000000170 0.000000489 -0.000000883 37 1 0.000000084 0.000000312 -0.000001222 38 1 -0.000000133 0.000000492 0.000000625 39 1 0.000000044 0.000000783 0.000000196 40 1 -0.000000017 -0.000000760 -0.000000406 41 1 -0.000000076 0.000000886 -0.000000043 42 1 -0.000000151 -0.000000935 0.000000941 43 1 0.000000183 -0.000000992 -0.000000539 44 1 -0.000000196 0.000000207 0.000001723 45 1 0.000000063 -0.000000582 -0.000000496 46 1 0.000000069 0.000000698 0.000000026 47 1 0.000000118 -0.000000070 -0.000000158 48 1 -0.000000116 0.000001262 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001926 RMS 0.000000549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000494 RMS 0.000000106 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 34 DE= -1.50D-11 DEPred=-2.10D-11 R= 7.13D-01 Trust test= 7.13D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00188 0.00293 0.00337 0.00382 0.00531 Eigenvalues --- 0.00616 0.00957 0.01245 0.01494 0.01546 Eigenvalues --- 0.01804 0.01946 0.01992 0.02062 0.02075 Eigenvalues --- 0.02136 0.02144 0.02168 0.02174 0.02183 Eigenvalues --- 0.02203 0.02207 0.02212 0.02237 0.02247 Eigenvalues --- 0.02263 0.02272 0.02277 0.02288 0.02436 Eigenvalues --- 0.02468 0.02518 0.02679 0.02887 0.03903 Eigenvalues --- 0.04813 0.04899 0.05223 0.05557 0.05633 Eigenvalues --- 0.05711 0.05822 0.06011 0.06472 0.06562 Eigenvalues --- 0.07016 0.08142 0.08333 0.09334 0.12502 Eigenvalues --- 0.14396 0.15212 0.15379 0.15971 0.15995 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16008 Eigenvalues --- 0.16035 0.16079 0.16188 0.16915 0.17315 Eigenvalues --- 0.17732 0.18782 0.20343 0.22047 0.22208 Eigenvalues --- 0.22664 0.22951 0.23289 0.23973 0.24181 Eigenvalues --- 0.24460 0.24694 0.24857 0.24904 0.25028 Eigenvalues --- 0.25039 0.25589 0.25835 0.26629 0.26753 Eigenvalues --- 0.27723 0.28845 0.29330 0.30950 0.31106 Eigenvalues --- 0.32151 0.33061 0.33927 0.34468 0.34500 Eigenvalues --- 0.34519 0.34606 0.34781 0.35154 0.35303 Eigenvalues --- 0.35389 0.35408 0.35433 0.35503 0.35540 Eigenvalues --- 0.35586 0.35654 0.35844 0.35867 0.36057 Eigenvalues --- 0.36402 0.41297 0.42063 0.42434 0.42486 Eigenvalues --- 0.42991 0.44421 0.45034 0.45534 0.46491 Eigenvalues --- 0.46762 0.47360 0.47664 0.47723 0.47912 Eigenvalues --- 0.48864 0.49246 0.49568 0.51076 0.52268 Eigenvalues --- 0.53540 0.54057 0.55933 0.56751 0.60925 Eigenvalues --- 0.64150 0.66727 1.26589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.04582413D-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= 1.87582816D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55473 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64885 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94474 -0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A44 2.09703 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D3 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D4 3.13229 -0.00000 0.00000 -0.00001 -0.00001 3.13228 D5 -2.79238 0.00000 0.00000 0.00000 0.00000 -2.79238 D6 -0.71241 -0.00000 0.00000 0.00000 0.00000 -0.71241 D7 1.41114 0.00000 0.00000 0.00000 0.00000 1.41114 D8 3.10117 0.00000 0.00000 0.00001 0.00001 3.10118 D9 0.00208 -0.00000 0.00000 -0.00000 -0.00000 0.00207 D10 -0.99656 -0.00000 0.00000 0.00001 0.00001 -0.99655 D11 1.08634 0.00000 0.00000 0.00001 0.00001 1.08635 D12 -3.13354 0.00000 0.00000 0.00001 0.00001 -3.13353 D13 2.09240 0.00000 0.00000 0.00002 0.00002 2.09242 D14 -2.10788 0.00000 0.00000 0.00002 0.00002 -2.10786 D15 -0.04457 0.00000 0.00000 0.00002 0.00002 -0.04455 D16 -0.00742 0.00000 0.00000 0.00000 0.00000 -0.00742 D17 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D18 -3.10075 0.00000 0.00000 -0.00001 -0.00001 -3.10076 D19 0.04737 -0.00000 0.00000 -0.00001 -0.00001 0.04736 D20 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D21 -3.12564 -0.00000 0.00000 -0.00000 -0.00000 -3.12564 D22 0.00253 -0.00000 0.00000 -0.00000 -0.00000 0.00253 D23 -3.13361 0.00000 0.00000 0.00000 0.00000 -3.13361 D24 0.00391 -0.00000 0.00000 0.00000 0.00000 0.00391 D25 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D26 0.00908 -0.00000 0.00000 -0.00000 -0.00000 0.00908 D27 -3.13935 -0.00000 0.00000 -0.00000 -0.00000 -3.13935 D28 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D29 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D30 -0.90347 0.00000 0.00000 0.00001 0.00001 -0.90346 D31 1.25886 0.00000 0.00000 0.00001 0.00001 1.25887 D32 -2.97454 0.00000 0.00000 0.00001 0.00001 -2.97453 D33 -2.97405 0.00000 0.00000 0.00001 0.00001 -2.97404 D34 -0.81172 0.00000 0.00000 0.00001 0.00001 -0.81172 D35 1.23806 0.00000 0.00000 0.00001 0.00001 1.23807 D36 1.19295 0.00000 0.00000 0.00001 0.00001 1.19296 D37 -2.92791 -0.00000 0.00000 0.00001 0.00001 -2.92790 D38 -0.87812 -0.00000 0.00000 0.00001 0.00001 -0.87811 D39 1.17325 -0.00000 0.00000 -0.00000 -0.00000 1.17325 D40 -0.91099 -0.00000 0.00000 -0.00000 -0.00000 -0.91099 D41 -3.01159 0.00000 0.00000 -0.00000 -0.00000 -3.01159 D42 -3.05882 -0.00000 0.00000 -0.00000 -0.00000 -3.05882 D43 1.14012 -0.00000 0.00000 -0.00000 -0.00000 1.14012 D44 -0.96048 -0.00000 0.00000 -0.00000 -0.00000 -0.96048 D45 -0.95436 -0.00000 0.00000 -0.00000 -0.00000 -0.95436 D46 -3.03860 0.00000 0.00000 -0.00000 -0.00000 -3.03860 D47 1.14399 0.00000 0.00000 -0.00000 -0.00000 1.14398 D48 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0.00003 0.00003 0.93988 D67 -0.10691 0.00000 0.00000 0.00002 0.00002 -0.10688 D68 3.01100 0.00000 0.00000 0.00003 0.00003 3.01103 D69 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D70 -3.13958 -0.00000 0.00000 -0.00000 -0.00000 -3.13958 D71 3.13644 0.00000 0.00000 -0.00000 -0.00000 3.13644 D72 -0.00489 -0.00000 0.00000 -0.00000 -0.00000 -0.00489 D73 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D74 0.00604 0.00000 0.00000 0.00000 0.00000 0.00604 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12884 0.00000 0.00000 0.00000 0.00000 -3.12884 D77 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 D78 0.00275 -0.00000 0.00000 -0.00000 -0.00000 0.00275 D79 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D80 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 D81 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D82 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D83 3.13218 -0.00000 0.00000 0.00000 0.00000 3.13218 D84 -0.00882 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00511 D104 -3.12773 0.00000 0.00000 0.00001 0.00001 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 0.00000 0.00000 -0.00000 -0.00000 3.13048 D112 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00190 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.426392D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740238 -1.726724 2.571936 2 9 0 -3.562983 -1.071724 1.753732 3 9 0 -7.004189 -1.083829 -1.411498 4 8 0 -0.860876 0.258427 -1.269408 5 7 0 -2.103443 2.031833 0.710580 6 7 0 1.541894 -1.033031 0.241347 7 7 0 -1.798962 2.729497 -0.403093 8 7 0 -3.482885 3.731120 0.711410 9 7 0 8.620906 0.986223 -1.665589 10 6 0 -1.547673 -0.221129 -0.144938 11 6 0 -0.889168 -1.576765 0.259134 12 6 0 -1.407276 0.798720 1.007976 13 6 0 -3.027266 -0.455958 -0.471873 14 6 0 -0.801483 -2.524473 -0.938164 15 6 0 0.471840 -1.400763 0.874601 16 6 0 -3.961823 -0.867179 0.477995 17 6 0 -3.505986 -0.269882 -1.770081 18 6 0 2.641012 -0.979580 1.066899 19 6 0 -5.299324 -1.084665 0.194708 20 6 0 -4.839762 -0.476111 -2.105835 21 6 0 -3.110412 2.639878 1.357012 22 6 0 2.392179 -1.322875 2.372486 23 6 0 -5.716756 -0.880299 -1.111858 24 6 0 3.933574 -0.568409 0.501219 25 6 0 -2.655854 3.736679 -0.357996 26 6 0 5.117454 -0.612730 1.250849 27 6 0 3.990422 -0.117221 -0.824677 28 6 0 6.322807 -0.213601 0.698911 29 6 0 5.191540 0.283523 -1.386914 30 6 0 6.367421 0.238938 -0.627056 31 6 0 7.609981 0.651018 -1.200507 32 1 0 -1.538712 -2.019644 1.021259 33 1 0 -0.345893 1.022471 1.144163 34 1 0 -1.815371 0.405590 1.939296 35 1 0 -0.137769 -2.106992 -1.696572 36 1 0 -1.789399 -2.680584 -1.379114 37 1 0 -0.406961 -3.493554 -0.621791 38 1 0 -1.036871 1.216798 -1.329814 39 1 0 -2.794840 0.038102 -2.528392 40 1 0 -5.988626 -1.401949 0.967910 41 1 0 -5.200515 -0.328867 -3.117461 42 1 0 -3.527683 2.261439 2.279960 43 1 0 3.074637 -1.355141 3.209625 44 1 0 -2.674818 4.499364 -1.124217 45 1 0 5.104029 -0.969995 2.275512 46 1 0 3.073657 -0.085925 -1.403030 47 1 0 7.234560 -0.252430 1.285435 48 1 0 5.227024 0.633225 -2.413303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429018 0.000000 3 F 8.732538 4.675546 0.000000 4 O 4.610892 4.267325 6.289844 0.000000 5 N 5.067339 3.584758 6.182869 2.934159 0.000000 6 N 2.560373 5.324339 8.704597 3.118260 4.785609 7 N 5.929270 4.713061 6.530905 2.781491 1.348967 8 N 7.147335 4.915299 6.331671 4.781022 2.188708 9 N 9.349953 12.820845 15.763669 9.517922 11.034090 10 C 3.857818 2.896538 5.667626 1.402176 2.473182 11 C 2.833109 3.104541 6.358261 2.388550 3.834090 12 C 3.665468 2.949879 6.381480 2.403528 1.446949 13 C 5.007366 2.370545 4.134372 2.416537 2.905296 14 C 3.915879 4.121003 6.385379 2.803173 5.017307 15 C 1.749067 4.142577 7.824175 3.020897 4.294380 16 C 5.218505 1.352190 3.587912 3.733132 3.451368 17 C 6.245473 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242579 9.959078 4.387962 5.630757 19 C 6.522252 2.333582 2.342320 4.862855 4.493589 20 C 7.387962 4.108671 2.352906 4.131669 4.659337 21 C 5.947333 3.760080 6.057404 4.198786 1.342230 22 C 1.712244 5.992486 10.132492 5.132862 5.850351 23 C 7.481948 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617119 11.115701 5.177406 6.576524 25 C 7.068715 5.329448 6.576867 4.018813 2.086508 26 C 4.705983 8.707099 12.419512 6.546071 7.708888 27 C 4.969021 8.038234 11.052609 4.886102 6.641583 28 C 6.079707 9.978872 13.521093 7.463404 8.720309 29 C 6.287104 9.399044 12.272166 6.053609 7.789277 30 C 6.764803 10.295577 13.459755 7.256809 8.761237 31 C 8.190137 11.684627 14.718294 8.480230 9.995474 32 H 2.772006 2.352179 6.055204 3.300942 4.102426 33 H 3.282726 3.886760 7.436452 2.583465 2.072628 34 H 3.387940 2.295875 6.353741 3.350895 2.058493 35 H 4.374433 4.970762 6.948083 2.510092 5.175724 36 H 4.787454 3.943192 5.453871 3.084149 5.164525 37 H 3.825918 4.633449 7.067803 3.834425 5.931540 38 H 5.200586 4.596393 6.395971 0.976267 2.442347 39 H 6.451724 4.489805 4.497199 2.318146 3.865738 40 H 6.925027 2.571052 2.606560 5.835774 5.191505 41 H 8.343608 5.192482 2.594902 4.753176 5.460646 42 H 5.848577 3.374631 6.074848 4.870516 2.131697 43 H 2.448293 6.801320 11.091038 6.176860 6.673030 44 H 8.005520 6.333123 7.070928 4.614869 3.127565 45 H 4.438825 8.683300 12.657643 7.046671 7.962891 46 H 4.892589 7.414981 10.127135 3.951833 5.979516 47 H 6.782687 10.838704 14.515738 8.504369 9.630504 48 H 7.110079 9.875995 12.391710 6.205764 8.090148 6 7 8 9 10 6 N 0.000000 7 N 5.072794 0.000000 8 N 6.940209 2.254099 0.000000 9 N 7.604354 10.639857 12.636707 0.000000 10 C 3.217736 2.972539 4.483152 10.352299 0.000000 11 C 2.491190 4.450861 5.924996 10.035686 1.560337 12 C 3.555367 2.423311 3.604869 10.380151 1.545644 13 C 4.660356 3.414759 4.374857 11.797659 1.533370 14 C 3.017790 5.374520 7.003103 10.081445 2.547822 15 C 1.296632 4.883451 6.480950 8.863269 2.551359 16 C 5.511299 4.288399 4.629063 12.897873 2.575567 17 C 5.487198 3.711989 4.708115 12.192220 2.545282 18 C 1.375665 5.969212 7.734287 6.862216 4.425933 19 C 6.841573 5.211309 5.172835 14.195848 3.864704 20 C 6.822387 4.735158 5.242021 13.547023 3.840310 21 C 6.031495 2.196794 1.321494 12.226795 3.589341 22 C 2.312736 6.456874 7.925807 7.773997 4.803509 23 C 7.385289 5.374205 5.438720 14.469246 4.330207 24 C 2.450213 6.675023 8.575197 5.392867 5.530117 25 C 6.382040 1.323146 1.351902 11.680759 4.115545 26 C 3.739034 7.857660 9.650175 4.830780 6.820960 27 C 2.823190 6.465176 8.545151 4.833850 5.580622 28 C 4.872161 8.708580 10.569417 3.508803 7.915592 29 C 4.207666 7.471132 9.567368 3.511695 6.871257 30 C 5.065346 8.540659 10.536382 2.591367 7.943098 31 C 6.460390 9.668720 11.670224 1.162167 9.259455 32 H 3.327432 4.964962 6.078413 10.930335 2.143536 33 H 2.933241 2.723848 4.167107 9.396781 2.156988 34 H 4.027889 3.299636 3.917584 11.056591 2.192822 35 H 2.780322 5.274872 7.146449 9.288881 2.819907 36 H 4.054361 5.497425 6.953283 11.040923 2.762343 37 H 3.255337 6.380585 7.964588 10.132142 3.498196 38 H 3.765675 1.930764 4.058496 9.666363 1.931964 39 H 5.256048 3.571033 4.960655 11.487499 2.702495 40 H 7.574479 6.041670 5.717773 15.035861 4.728089 41 H 7.565548 5.319017 5.839007 13.959551 4.710706 42 H 6.380445 3.225884 2.149958 12.836734 3.995461 43 H 3.356148 7.313547 8.666732 7.746664 5.822785 44 H 7.088922 2.102278 2.147719 11.841817 4.951010 45 H 4.102512 8.277225 9.913728 5.632717 7.117901 46 H 2.438705 5.715670 7.875845 5.656007 4.791427 47 H 5.840026 9.661653 11.448223 3.487802 8.898009 48 H 4.837743 7.602617 9.758243 3.493153 7.195271 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074132 0.000000 15 C 1.504035 2.895961 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839255 4.483233 17 C 3.559972 3.641991 1.396117 3.617956 4.908803 18 C 3.670325 4.422042 5.896726 4.272908 2.218035 19 C 4.437994 4.399612 2.449868 4.856647 5.819666 20 C 4.734101 4.806556 2.440365 4.676210 6.160447 21 C 4.890741 2.532265 3.596656 6.104876 5.421443 22 C 3.911260 4.560582 6.181610 4.754336 2.436683 23 C 5.066585 5.087673 2.796963 5.185883 6.520401 24 C 4.932974 5.536291 7.029427 5.321539 3.579920 25 C 5.633358 3.472238 4.210596 6.555708 6.139632 26 C 6.163796 6.680066 8.326393 6.593963 4.726975 27 C 5.207237 5.773448 7.034710 5.363775 4.112838 28 C 7.352837 7.802211 9.426205 7.666527 5.972774 29 C 6.568497 7.038842 8.302584 6.633441 5.497893 30 C 7.532609 7.964458 9.421629 7.689369 6.300909 31 C 8.906689 9.284941 10.719483 8.994737 7.711610 32 H 1.094934 2.821458 2.624948 2.153531 2.108753 33 H 2.799009 1.093227 3.462237 4.138170 2.571656 34 H 2.758718 1.090160 2.832788 4.230013 3.102873 35 H 2.161141 4.167660 3.546124 1.090867 2.735199 36 H 2.170873 4.236717 2.702658 1.093063 3.439532 37 H 2.163939 4.698977 4.014407 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769072 3.739958 39 H 3.742952 3.874245 2.127765 3.615120 4.931724 40 H 5.151446 5.082649 3.426008 5.639116 6.461140 41 H 5.616614 5.716585 3.426120 5.377872 7.018628 42 H 5.077136 2.872911 3.899647 6.379140 5.602048 43 H 4.946339 5.438190 7.182978 5.796188 3.496994 44 H 6.482404 4.455074 5.010488 7.271745 6.979129 45 H 6.352351 6.865281 8.598274 6.900665 4.858526 46 H 4.548558 5.164717 6.182656 4.602100 3.699440 47 H 8.294705 8.709950 10.413195 8.642023 6.871814 48 H 7.030917 7.466356 8.549197 6.963475 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629998 6.807181 0.000000 19 C 1.384363 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714434 4.289743 6.801730 4.473758 4.969039 22 C 6.646058 7.284093 1.372708 7.997417 8.548294 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901083 7.784278 1.469617 9.252399 9.152960 25 C 4.857978 4.332348 7.233963 5.526190 5.056877 26 C 9.115664 9.143703 2.510216 10.480813 10.508670 27 C 8.093058 7.557330 2.478433 9.395450 8.929855 28 C 10.307744 10.134311 3.778591 11.665630 11.512535 29 C 9.412016 8.723533 3.757901 10.697275 10.085678 30 C 10.446909 9.952365 4.270877 11.770308 11.326916 31 C 11.791054 11.168581 5.700055 13.099977 12.533401 32 H 2.737660 3.837110 4.307425 3.962270 4.801890 33 H 4.133946 4.488784 3.596634 5.466075 5.744832 34 H 2.891816 4.132060 4.747538 4.171616 5.127126 35 H 4.570478 3.837351 4.077923 5.591400 4.993597 36 H 3.384778 2.985132 5.339002 4.164547 3.833085 37 H 4.554604 4.616773 4.296729 5.514040 5.563908 38 H 4.020756 2.915576 4.908679 5.078327 4.234399 39 H 3.349589 1.084259 6.596233 3.866306 2.150506 40 H 2.152655 3.865446 8.640535 1.083350 3.409542 41 H 3.840761 2.165719 8.911893 3.398744 1.084071 42 H 3.636455 4.776074 7.073084 4.322430 5.333941 43 H 7.563840 8.323453 2.218187 8.904275 9.574159 44 H 5.746586 4.884024 7.942158 6.309436 5.514156 45 H 9.242906 9.538833 2.743590 10.610026 10.877458 46 H 7.324384 6.592440 2.662020 8.582369 7.954142 47 H 11.242281 11.166729 4.655877 12.608750 12.543525 48 H 9.749140 8.803114 4.626057 10.979840 10.132391 21 22 23 24 25 21 C 0.000000 22 C 6.856611 0.000000 23 C 5.027921 8.836931 0.000000 24 C 7.787377 2.539047 9.789186 0.000000 25 C 2.085868 7.650965 5.590520 7.917866 0.000000 26 C 8.848080 3.031420 11.092073 1.401956 9.051523 27 C 7.923586 3.772245 9.741358 1.401714 7.696969 28 C 9.877301 4.413750 12.193213 2.423510 9.866008 29 C 9.055603 4.954798 10.973653 2.423491 8.635077 30 C 9.976490 5.219106 12.145577 2.801503 9.681223 31 C 11.199254 6.624802 13.414720 4.230702 10.752605 32 H 4.928907 4.214641 4.827458 5.685283 6.023753 33 H 3.209966 3.808735 6.128322 4.610652 3.867729 34 H 2.647307 4.569323 5.117016 6.005589 4.132810 35 H 6.379166 4.855173 5.742104 4.875793 6.502387 36 H 6.126890 5.779573 4.328578 6.383523 6.555509 37 H 6.988799 4.638181 5.938282 5.353305 7.576502 38 H 3.680185 5.649367 5.132898 5.589720 3.148863 39 H 4.686703 7.264711 3.374555 7.403916 4.290619 40 H 4.977136 8.498057 2.161358 9.968081 6.266649 41 H 5.762194 9.422132 2.143135 9.827706 5.533409 42 H 1.081279 6.921028 5.115367 8.175715 3.145668 43 H 7.592575 1.080552 9.807613 2.948251 8.455358 44 H 3.131122 8.473480 6.180155 8.485000 1.081269 45 H 9.019527 2.736432 11.338946 2.163181 9.450076 46 H 7.300037 4.031003 8.831034 2.144392 6.966469 47 H 10.741928 5.077026 13.186274 3.407542 10.790466 48 H 9.367752 5.896309 11.124336 3.407547 8.717539 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131721 8.072743 7.510004 8.386004 33 H 5.703808 4.896820 6.796887 6.133151 6.987110 34 H 7.040951 6.451364 8.255416 7.757278 8.577412 35 H 6.207856 4.664906 7.145789 5.849101 6.997481 36 H 7.674461 6.347012 8.729953 7.584161 8.696143 37 H 6.505774 5.547771 7.602113 6.796685 7.734583 38 H 6.919734 5.225748 7.767022 6.298203 7.501574 39 H 8.792648 6.997611 9.675243 8.071275 9.359618 40 H 11.137681 10.219848 12.371577 11.549117 12.566157 41 H 11.208176 9.474965 12.139395 10.552943 11.846588 42 H 9.168332 8.474591 10.278993 9.663485 10.509725 43 H 2.925933 4.318182 4.261151 5.319273 5.301286 44 H 9.617378 8.113446 10.319549 8.928713 10.008021 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302492 3.269921 0.000000 34 H 9.937598 2.607890 1.781051 0.000000 35 H 8.238952 3.058901 4.231622 4.727256 0.000000 36 H 9.973957 2.502294 4.707786 4.531775 1.776983 37 H 9.043437 2.480500 4.849412 4.872997 1.774873 38 H 8.666307 4.031618 2.575999 3.457050 3.462727 39 H 10.507105 4.290944 4.522608 4.588534 3.514738 40 H 13.922601 4.492898 6.144047 4.650467 6.467541 41 H 12.990138 5.778973 6.599614 6.129390 5.550860 42 H 11.779417 4.885489 3.598453 2.547988 6.810837 43 H 6.636512 5.149126 4.649645 5.350335 5.912326 44 H 10.981470 6.956383 4.760066 5.184858 7.099869 45 H 4.581505 6.841119 5.911980 7.062815 6.674328 46 H 4.600254 5.557912 4.405684 5.942669 3.805802 47 H 2.671529 8.953387 7.688211 9.097350 8.165966 48 H 2.673887 8.037979 6.623026 8.282044 6.066589 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969675 4.804738 0.000000 39 H 3.118174 4.670085 2.432359 0.000000 40 H 4.977644 6.169031 6.054523 4.949560 0.000000 41 H 4.493121 6.262729 4.787556 2.503785 4.296846 42 H 6.390152 7.160936 4.508423 5.347946 4.604142 43 H 6.817050 5.601257 6.642731 8.325667 9.336499 44 H 7.238826 8.323602 3.674286 4.678565 7.084054 45 H 7.987600 6.718163 7.449234 9.299779 11.177808 46 H 5.512000 4.933252 4.312643 5.976712 9.459294 47 H 9.717386 8.516762 8.798564 10.733991 13.276854 48 H 7.828223 7.209828 6.383643 8.044733 11.889716 41 42 43 44 45 41 H 0.000000 42 H 6.216124 0.000000 43 H 10.467254 7.585154 0.000000 44 H 5.802066 4.162224 9.279745 0.000000 45 H 11.648125 9.216758 2.267010 10.098639 0.000000 46 H 8.453414 7.915315 4.784089 7.358504 4.293677 47 H 13.191756 11.096598 4.714174 11.250856 2.456485 48 H 10.495477 10.065917 6.340638 8.890888 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757728 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740465776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3402 3219. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1448 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000092 -0.000000966 -0.000000588 2 9 0.000000078 -0.000000907 -0.000000219 3 9 0.000000126 0.000000129 -0.000000236 4 8 -0.000000071 0.000000407 0.000000151 5 7 -0.000000083 -0.000000512 0.000000939 6 7 0.000000089 -0.000000009 -0.000000402 7 7 -0.000000140 0.000000051 0.000001102 8 7 -0.000000306 -0.000000550 0.000001563 9 7 -0.000000082 0.000001114 0.000000267 10 6 0.000000013 0.000000018 -0.000000028 11 6 0.000000074 -0.000000185 -0.000000535 12 6 -0.000000010 -0.000000459 0.000000406 13 6 0.000000031 -0.000000012 -0.000000136 14 6 0.000000153 0.000000284 -0.000000969 15 6 0.000000101 -0.000000295 -0.000000487 16 6 -0.000000064 -0.000000387 -0.000000365 17 6 -0.000000008 0.000000457 0.000000026 18 6 0.000000031 -0.000000267 -0.000000465 19 6 0.000000151 -0.000000392 -0.000000238 20 6 -0.000000003 0.000000518 -0.000000039 21 6 -0.000000141 -0.000000611 0.000001026 22 6 0.000000116 -0.000000744 -0.000000470 23 6 -0.000000088 0.000000075 -0.000000226 24 6 0.000000068 0.000000054 -0.000000213 25 6 -0.000000231 0.000000047 0.000001534 26 6 0.000000038 -0.000000175 -0.000000265 27 6 -0.000000014 0.000000561 -0.000000141 28 6 0.000000011 0.000000079 -0.000000043 29 6 -0.000000112 0.000000797 0.000000055 30 6 -0.000000032 0.000000621 -0.000000017 31 6 -0.000000048 0.000000923 0.000000159 32 1 0.000000161 -0.000000458 -0.000000701 33 1 -0.000000055 -0.000000471 0.000000431 34 1 0.000000026 -0.000000835 0.000000182 35 1 0.000000079 0.000000631 -0.000000750 36 1 0.000000147 0.000000424 -0.000000942 37 1 0.000000178 0.000000206 -0.000001277 38 1 -0.000000114 0.000000424 0.000000536 39 1 -0.000000029 0.000000813 0.000000101 40 1 0.000000083 -0.000000727 -0.000000415 41 1 -0.000000056 0.000000883 -0.000000032 42 1 -0.000000072 -0.000001061 0.000000895 43 1 0.000000141 -0.000001051 -0.000000522 44 1 -0.000000284 0.000000276 0.000001790 45 1 0.000000089 -0.000000569 -0.000000402 46 1 -0.000000006 0.000000696 -0.000000037 47 1 0.000000047 -0.000000062 -0.000000168 48 1 -0.000000074 0.000001215 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001790 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000034 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 20 35 DE= -4.55D-12 DEPred=-2.43D-11 R= 1.87D-01 Trust test= 1.87D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00187 0.00216 0.00302 0.00383 0.00543 Eigenvalues --- 0.00595 0.00960 0.01260 0.01494 0.01564 Eigenvalues --- 0.01806 0.01938 0.01999 0.02062 0.02075 Eigenvalues --- 0.02136 0.02144 0.02174 0.02175 0.02184 Eigenvalues --- 0.02205 0.02207 0.02212 0.02238 0.02247 Eigenvalues --- 0.02267 0.02275 0.02287 0.02291 0.02446 Eigenvalues --- 0.02469 0.02519 0.02693 0.02883 0.03913 Eigenvalues --- 0.04848 0.04904 0.05280 0.05564 0.05635 Eigenvalues --- 0.05711 0.05854 0.06023 0.06507 0.06593 Eigenvalues --- 0.07029 0.08193 0.08307 0.09329 0.12544 Eigenvalues --- 0.14551 0.15071 0.15360 0.15971 0.15994 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16010 Eigenvalues --- 0.16028 0.16054 0.16172 0.16861 0.17266 Eigenvalues --- 0.17783 0.18792 0.20567 0.22040 0.22158 Eigenvalues --- 0.22655 0.22948 0.23260 0.24012 0.24183 Eigenvalues --- 0.24441 0.24703 0.24814 0.24916 0.25020 Eigenvalues --- 0.25065 0.25436 0.25844 0.26637 0.26817 Eigenvalues --- 0.27786 0.28848 0.29369 0.31035 0.31171 Eigenvalues --- 0.32062 0.33093 0.33899 0.34460 0.34492 Eigenvalues --- 0.34505 0.34564 0.34781 0.35107 0.35323 Eigenvalues --- 0.35398 0.35408 0.35444 0.35491 0.35541 Eigenvalues --- 0.35580 0.35624 0.35836 0.35881 0.36057 Eigenvalues --- 0.36365 0.41212 0.42054 0.42482 0.42588 Eigenvalues --- 0.42990 0.44269 0.45079 0.45516 0.46485 Eigenvalues --- 0.46752 0.46846 0.47536 0.47709 0.47768 Eigenvalues --- 0.48582 0.48888 0.49560 0.51013 0.52286 Eigenvalues --- 0.53603 0.54097 0.56014 0.56801 0.61034 Eigenvalues --- 0.64121 0.66982 1.26642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.99210443D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68291 0.31709 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 -0.00000 0.00000 3.30526 R2 3.23567 0.00000 -0.00000 0.00000 0.00000 3.23567 R3 2.55527 0.00000 0.00000 -0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 -0.00000 0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 -0.00000 0.00000 -0.00000 1.84488 R7 2.54918 0.00000 -0.00000 0.00000 0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 -0.00000 0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 -0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 -0.00000 0.00000 2.55472 R15 2.19618 0.00000 -0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 -0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 -0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 -0.00000 0.00000 0.00000 2.89033 R20 2.84221 -0.00000 -0.00000 0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 -0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 0.00000 -0.00000 0.00000 0.00000 2.63530 R25 2.63828 -0.00000 0.00000 -0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 -0.00000 0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 -0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 -0.00000 0.00000 0.00000 2.77717 R34 2.62061 -0.00000 -0.00000 0.00000 0.00000 2.62061 R35 2.04723 -0.00000 -0.00000 0.00000 0.00000 2.04723 R36 2.61881 0.00000 0.00000 -0.00000 0.00000 2.61881 R37 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 -0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 -0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 -0.00000 0.00000 0.00000 2.64886 R42 2.04330 0.00000 -0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 0.00000 0.00000 -0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 -0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 -0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 -0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 -0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 -0.00000 0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 -0.00000 0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 0.00000 1.95767 A7 1.79196 0.00000 0.00000 -0.00000 0.00000 1.79196 A8 1.78997 -0.00000 -0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 -0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 -0.00000 0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90645 0.00000 -0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 -0.00000 0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 -0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 -0.00000 0.00000 1.87477 A21 1.94475 0.00000 -0.00000 0.00000 -0.00000 1.94475 A22 1.89473 -0.00000 -0.00000 0.00000 0.00000 1.89473 A23 1.87843 -0.00000 -0.00000 0.00000 0.00000 1.87843 A24 1.89247 0.00000 -0.00000 0.00000 -0.00000 1.89247 A25 1.94473 -0.00000 0.00000 -0.00000 0.00000 1.94473 A26 1.90797 0.00000 -0.00000 0.00000 -0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 -0.00000 -0.00000 0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 -0.00000 0.00000 1.91982 A31 1.93100 -0.00000 0.00000 -0.00000 0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 -0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 -0.00000 0.00000 -0.00000 1.89749 A35 1.89267 0.00000 -0.00000 0.00000 -0.00000 1.89267 A36 1.98248 0.00000 -0.00000 0.00000 0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 0.00000 -0.00000 0.00000 0.00000 2.08238 A40 2.04235 -0.00000 -0.00000 0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 -0.00000 0.00000 2.15845 A42 2.13361 0.00000 -0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A44 2.09704 0.00000 -0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 -0.00000 0.00000 -0.00000 2.00008 A46 2.07441 0.00000 -0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 0.00000 -0.00000 0.00000 2.20868 A48 2.04932 0.00000 -0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 -0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 -0.00000 0.00000 -0.00000 0.00000 2.06803 A52 2.12267 0.00000 -0.00000 0.00000 0.00000 2.12267 A53 2.09248 -0.00000 -0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A55 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D115 3.14037 0.00000 -0.00000 0.00000 0.00000 3.14037 D116 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 0.00000 -0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 -0.00000 0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 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 0.000015 0.000004 NO Predicted change in Energy=-6.650124D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726712 2.571939 2 9 0 -3.562988 -1.071730 1.753728 3 9 0 -7.004183 -1.083834 -1.411514 4 8 0 -0.860875 0.258438 -1.269400 5 7 0 -2.103452 2.031833 0.710591 6 7 0 1.541897 -1.033027 0.241347 7 7 0 -1.798969 2.729504 -0.403077 8 7 0 -3.482905 3.731113 0.711420 9 7 0 8.620913 0.986195 -1.665603 10 6 0 -1.547674 -0.221124 -0.144933 11 6 0 -0.889166 -1.576760 0.259136 12 6 0 -1.407282 0.798721 1.007985 13 6 0 -3.027265 -0.455955 -0.471874 14 6 0 -0.801479 -2.524465 -0.938164 15 6 0 0.471842 -1.400757 0.874602 16 6 0 -3.961824 -0.867182 0.477990 17 6 0 -3.505982 -0.269876 -1.770083 18 6 0 2.641014 -0.979574 1.066899 19 6 0 -5.299324 -1.084671 0.194698 20 6 0 -4.839756 -0.476108 -2.105842 21 6 0 -3.110429 2.639870 1.357020 22 6 0 2.392180 -1.322864 2.372487 23 6 0 -5.716752 -0.880301 -1.111869 24 6 0 3.933577 -0.568408 0.501217 25 6 0 -2.655867 3.736682 -0.357980 26 6 0 5.117455 -0.612713 1.250852 27 6 0 3.990428 -0.117243 -0.824686 28 6 0 6.322808 -0.213591 0.698911 29 6 0 5.191547 0.283494 -1.386926 30 6 0 6.367426 0.238925 -0.627063 31 6 0 7.609987 0.650998 -1.200518 32 1 0 -1.538709 -2.019641 1.021260 33 1 0 -0.345899 1.022475 1.144174 34 1 0 -1.815377 0.405587 1.939302 35 1 0 -0.137766 -2.106981 -1.696572 36 1 0 -1.789395 -2.680578 -1.379114 37 1 0 -0.406955 -3.493546 -0.621792 38 1 0 -1.036872 1.216809 -1.329802 39 1 0 -2.794834 0.038113 -2.528390 40 1 0 -5.988627 -1.401959 0.967897 41 1 0 -5.200506 -0.328860 -3.117468 42 1 0 -3.527703 2.261424 2.279963 43 1 0 3.074639 -1.355129 3.209626 44 1 0 -2.674830 4.499370 -1.124198 45 1 0 5.104026 -0.969959 2.275522 46 1 0 3.073665 -0.085959 -1.403044 47 1 0 7.234560 -0.252407 1.285440 48 1 0 5.227035 0.633179 -2.413321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429023 0.000000 3 F 8.732542 4.675545 0.000000 4 O 4.610886 4.267325 6.289843 0.000000 5 N 5.067333 3.584757 6.182869 2.934159 0.000000 6 N 2.560374 5.324345 8.704597 3.118260 4.785616 7 N 5.929263 4.713062 6.530907 2.781493 1.348967 8 N 7.147330 4.915294 6.331664 4.781020 2.188708 9 N 9.349954 12.820856 15.763668 9.517926 11.034114 10 C 3.857815 2.896539 5.667626 1.402176 2.473181 11 C 2.833109 3.104543 6.358261 2.388551 3.834090 12 C 3.665462 2.949880 6.381481 2.403528 1.446949 13 C 5.007366 2.370545 4.134372 2.416537 2.905295 14 C 3.915882 4.121002 6.385375 2.803176 5.017307 15 C 1.749067 4.142581 7.824176 3.020895 4.294381 16 C 5.218508 1.352190 3.587912 3.733132 3.451367 17 C 6.245472 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242586 9.959078 4.387960 5.630763 19 C 6.522256 2.333582 2.342320 4.862854 4.493588 20 C 7.387963 4.108671 2.352906 4.131669 4.659337 21 C 5.947329 3.760074 6.057398 4.198784 1.342230 22 C 1.712244 5.992492 10.132495 5.132858 5.850351 23 C 7.481951 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617127 11.115701 5.177406 6.576535 25 C 7.068708 5.329446 6.576866 4.018813 2.086508 26 C 4.705983 8.707105 12.419511 6.546067 7.708891 27 C 4.969022 8.038244 11.052608 4.886108 6.641610 28 C 6.079707 9.978879 13.521092 7.463402 8.720317 29 C 6.287104 9.399055 12.272165 6.053615 7.789306 30 C 6.764803 10.295587 13.459754 7.256811 8.761256 31 C 8.190138 11.684637 14.718292 8.480233 9.995496 32 H 2.772007 2.352181 6.055207 3.300943 4.102424 33 H 3.282718 3.886761 7.436452 2.583465 2.072628 34 H 3.387935 2.295876 6.353743 3.350894 2.058493 35 H 4.374435 4.970761 6.948077 2.510094 5.175726 36 H 4.787456 3.943187 5.453866 3.084153 5.164524 37 H 3.825922 4.633448 7.067799 3.834426 5.931540 38 H 5.200580 4.596393 6.395970 0.976267 2.442348 39 H 6.451722 4.489805 4.497199 2.318145 3.865737 40 H 6.925032 2.571051 2.606560 5.835774 5.191504 41 H 8.343609 5.192482 2.594902 4.753175 5.460646 42 H 5.848574 3.374623 6.074839 4.870513 2.131697 43 H 2.448293 6.801327 11.091041 6.176855 6.673029 44 H 8.005512 6.333122 7.070927 4.614869 3.127565 45 H 4.438825 8.683304 12.657643 7.046664 7.962883 46 H 4.892590 7.414993 10.127134 3.951845 5.979552 47 H 6.782687 10.838710 14.515737 8.504365 9.630507 48 H 7.110080 9.876007 12.391708 6.205774 8.090185 6 7 8 9 10 6 N 0.000000 7 N 5.072800 0.000000 8 N 6.940218 2.254099 0.000000 9 N 7.604354 10.639880 12.636741 0.000000 10 C 3.217739 2.972540 4.483150 10.352305 0.000000 11 C 2.491190 4.450862 5.924994 10.035685 1.560337 12 C 3.555375 2.423311 3.604869 10.380169 1.545644 13 C 4.660357 3.414761 4.374852 11.797662 1.533370 14 C 3.017787 5.374522 7.003101 10.081438 2.547822 15 C 1.296632 4.883452 6.480952 8.863269 2.551359 16 C 5.511302 4.288400 4.629057 12.897879 2.575567 17 C 5.487196 3.711991 4.708110 12.192219 2.545282 18 C 1.375665 5.969216 7.734295 6.862216 4.425934 19 C 6.841574 5.211310 5.172828 14.195852 3.864704 20 C 6.822385 4.735160 5.242014 13.547020 3.840310 21 C 6.031503 2.196793 1.321494 12.226826 3.589339 22 C 2.312736 6.456870 7.925809 7.773998 4.803508 23 C 7.385289 5.374207 5.438713 14.469246 4.330207 24 C 2.450213 6.675032 8.575212 5.392867 5.530120 25 C 6.382047 1.323146 1.351902 11.680788 4.115545 26 C 3.739035 7.857659 9.650181 4.830780 6.820960 27 C 2.823189 6.465202 8.545184 4.833850 5.580630 28 C 4.872162 8.708585 10.569430 3.508803 7.915593 29 C 4.207666 7.471160 9.567405 3.511695 6.871265 30 C 5.065346 8.540676 10.536409 2.591367 7.943104 31 C 6.460390 9.668741 11.670255 1.162168 9.259460 32 H 3.327431 4.964962 6.078409 10.930334 2.143536 33 H 2.933251 2.723847 4.167109 9.396802 2.156988 34 H 4.027896 3.299636 3.917584 11.056609 2.192822 35 H 2.780319 5.274876 7.146448 9.288873 2.819908 36 H 4.054358 5.497429 6.953278 11.040916 2.762344 37 H 3.255332 6.380587 7.964585 10.132129 3.498197 38 H 3.765677 1.930766 4.058496 9.666373 1.931964 39 H 5.256045 3.571035 4.960651 11.487495 2.702495 40 H 7.574482 6.041671 5.717766 15.035866 4.728089 41 H 7.565545 5.319019 5.839000 13.959545 4.710706 42 H 6.380455 3.225883 2.149958 12.836766 3.995457 43 H 3.356148 7.313542 8.666733 7.746665 5.822784 44 H 7.088929 2.102278 2.147719 11.841847 4.951011 45 H 4.102513 8.277213 9.913721 5.632717 7.117898 46 H 2.438704 5.715709 7.875887 5.656007 4.791439 47 H 5.840027 9.661652 11.448230 3.487802 8.898009 48 H 4.837742 7.602656 9.758291 3.493153 7.195283 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074131 0.000000 15 C 1.504035 2.895963 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394543 3.839252 4.483236 17 C 3.559972 3.641991 1.396117 3.617954 4.908802 18 C 3.670325 4.422048 5.896727 4.272906 2.218035 19 C 4.437994 4.399613 2.449868 4.856644 5.819668 20 C 4.734101 4.806556 2.440365 4.676207 6.160446 21 C 4.890739 2.532265 3.596651 6.104873 5.421444 22 C 3.911260 4.560581 6.181610 4.754337 2.436683 23 C 5.066586 5.087674 2.796963 5.185880 6.520402 24 C 4.932974 5.536301 7.029429 5.321535 3.579920 25 C 5.633358 3.472238 4.210595 6.555709 6.139633 26 C 6.163796 6.680069 8.326393 6.593964 4.726975 27 C 5.207236 5.773469 7.034715 5.363765 4.112838 28 C 7.352837 7.802217 9.426205 7.666526 5.972774 29 C 6.568496 7.038864 8.302588 6.633430 5.497893 30 C 7.532608 7.964473 9.421632 7.689363 6.300909 31 C 8.906689 9.284958 10.719487 8.994729 7.711610 32 H 1.094934 2.821456 2.624950 2.153531 2.108753 33 H 2.799009 1.093227 3.462237 4.138172 2.571657 34 H 2.758718 1.090160 2.832789 4.230012 3.102875 35 H 2.161141 4.167662 3.546121 1.090867 2.735199 36 H 2.170873 4.236717 2.702656 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769074 3.739956 39 H 3.742951 3.874245 2.127765 3.615119 4.931722 40 H 5.151446 5.082649 3.426008 5.639112 6.461143 41 H 5.616614 5.716586 3.426120 5.377869 7.018627 42 H 5.077132 2.872910 3.899640 6.379135 5.602050 43 H 4.946339 5.438190 7.182979 5.796188 3.496994 44 H 6.482404 4.455074 5.010487 7.271747 6.979129 45 H 6.352352 6.865276 8.598272 6.900671 4.858527 46 H 4.548556 5.164746 6.182663 4.602083 3.699439 47 H 8.294705 8.709952 10.413194 8.642024 6.871815 48 H 7.030915 7.466384 8.549204 6.963461 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630002 6.807180 0.000000 19 C 1.384363 2.782145 7.988789 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714428 4.289738 6.801739 4.473752 4.969034 22 C 6.646062 7.284091 1.372708 7.997421 8.548294 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901087 7.784277 1.469617 9.252402 9.152959 25 C 4.857976 4.332347 7.233968 5.526188 5.056875 26 C 9.115667 9.143700 2.510216 10.480815 10.508668 27 C 8.093065 7.557330 2.478433 9.395454 8.929854 28 C 10.307747 10.134309 3.778591 11.665632 11.512532 29 C 9.412023 8.723533 3.757901 10.697279 10.085677 30 C 10.446914 9.952364 4.270877 11.770312 11.326914 31 C 11.791059 11.168580 5.700055 13.099980 12.533398 32 H 2.737662 3.837113 4.307424 3.962272 4.801892 33 H 4.133947 4.488784 3.596641 5.466075 5.744832 34 H 2.891817 4.132061 4.747545 4.171618 5.127128 35 H 4.570475 3.837347 4.077921 5.591395 4.993591 36 H 3.384773 2.985131 5.339000 4.164541 3.833082 37 H 4.554603 4.616772 4.296726 5.514037 5.563907 38 H 4.020756 2.915575 4.908679 5.078327 4.234398 39 H 3.349589 1.084259 6.596229 3.866306 2.150506 40 H 2.152655 3.865446 8.640539 1.083350 3.409542 41 H 3.840761 2.165719 8.911890 3.398744 1.084071 42 H 3.636446 4.776067 7.073094 4.322420 5.333933 43 H 7.563844 8.323452 2.218187 8.904280 9.574159 44 H 5.746585 4.884023 7.942162 6.309434 5.514155 45 H 9.242907 9.538830 2.743591 10.610027 10.877455 46 H 7.324391 6.592442 2.662020 8.582374 7.954142 47 H 11.242283 11.166725 4.655877 12.608752 12.543521 48 H 9.749148 8.803115 4.626057 10.979845 10.132390 21 22 23 24 25 21 C 0.000000 22 C 6.856614 0.000000 23 C 5.027915 8.836933 0.000000 24 C 7.787392 2.539048 9.789187 0.000000 25 C 2.085868 7.650963 5.590519 7.917878 0.000000 26 C 8.848087 3.031419 11.092073 1.401956 9.051525 27 C 7.923616 3.772246 9.741359 1.401714 7.696998 28 C 9.877313 4.413749 12.193213 2.423510 9.866016 29 C 9.055637 4.954799 10.973653 2.423491 8.635111 30 C 9.976515 5.219106 12.145577 2.801503 9.681245 31 C 11.199283 6.624802 13.414720 4.230702 10.752631 32 H 4.928902 4.214641 4.827461 5.685282 6.023752 33 H 3.209968 3.808733 6.128323 4.610664 3.867730 34 H 2.647307 4.569325 5.117018 6.005600 4.132810 35 H 6.379165 4.855174 5.742099 4.875790 6.502388 36 H 6.126885 5.779574 4.328573 6.383520 6.555509 37 H 6.988796 4.638182 5.938279 5.353299 7.576503 38 H 3.680184 5.649362 5.132898 5.589723 3.148863 39 H 4.686699 7.264707 3.374555 7.403912 4.290618 40 H 4.977130 8.498062 2.161358 9.968086 6.266647 41 H 5.762189 9.422130 2.143135 9.827703 5.533407 42 H 1.081279 6.921033 5.115358 8.175732 3.145668 43 H 7.592578 1.080552 9.807616 2.948251 8.455356 44 H 3.131122 8.473477 6.180154 8.485010 1.081269 45 H 9.019523 2.736431 11.338946 2.163181 9.450065 46 H 7.300076 4.031004 8.831036 2.144392 6.966511 47 H 10.741936 5.077026 13.186273 3.407542 10.790467 48 H 9.367795 5.896310 11.124336 3.407547 8.717585 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131720 8.072743 7.510002 8.386003 33 H 5.703811 4.896847 6.796895 6.133178 6.987129 34 H 7.040956 6.451384 8.255423 7.757299 8.577428 35 H 6.207858 4.664894 7.145788 5.849089 6.997474 36 H 7.674462 6.347002 8.729952 7.584151 8.696137 37 H 6.505775 5.547754 7.602111 6.796668 7.734572 38 H 6.919730 5.225762 7.767021 6.298218 7.501581 39 H 8.792642 6.997609 9.675238 8.071272 9.359614 40 H 11.137685 10.219853 12.371581 11.549123 12.566162 41 H 11.208171 9.474962 12.139390 10.552939 11.846583 42 H 9.168341 8.474621 10.279008 9.663519 10.509751 43 H 2.925932 4.318184 4.261151 5.319274 5.301287 44 H 9.617378 8.113476 10.319555 8.928747 10.008043 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302512 3.269919 0.000000 34 H 9.937615 2.607887 1.781051 0.000000 35 H 8.238944 3.058901 4.231625 4.727257 0.000000 36 H 9.973950 2.502294 4.707787 4.531774 1.776983 37 H 9.043425 2.480501 4.849414 4.872997 1.774873 38 H 8.666316 4.031617 2.575998 3.457050 3.462729 39 H 10.507101 4.290946 4.522607 4.588534 3.514735 40 H 13.922606 4.492900 6.144048 4.650469 6.467536 41 H 12.990133 5.778976 6.599614 6.129391 5.550855 42 H 11.779447 4.885483 3.598456 2.547987 6.810834 43 H 6.636512 5.149126 4.649643 5.350337 5.912327 44 H 10.981496 6.956382 4.760066 5.184858 7.099872 45 H 4.581505 6.841120 5.911974 7.062812 6.674334 46 H 4.600254 5.557910 4.405720 5.942695 3.805783 47 H 2.671529 8.953387 7.688214 9.097354 8.165968 48 H 2.673887 8.037977 6.623060 8.282071 6.066572 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969678 4.804739 0.000000 39 H 3.118176 4.670085 2.432358 0.000000 40 H 4.977637 6.169028 6.054522 4.949560 0.000000 41 H 4.493119 6.262728 4.787555 2.503785 4.296846 42 H 6.390144 7.160931 4.508421 5.347940 4.604133 43 H 6.817051 5.601258 6.642726 8.325663 9.336506 44 H 7.238827 8.323604 3.674287 4.678565 7.084052 45 H 7.987605 6.718172 7.449225 9.299773 11.177811 46 H 5.511985 4.933227 4.312666 5.976712 9.459300 47 H 9.717388 8.516764 8.798561 10.733985 13.276858 48 H 7.828209 7.209804 6.383664 8.044732 11.889722 41 42 43 44 45 41 H 0.000000 42 H 6.216116 0.000000 43 H 10.467252 7.585160 0.000000 44 H 5.802066 4.162224 9.279741 0.000000 45 H 11.648121 9.216757 2.267007 10.098627 0.000000 46 H 8.453411 7.915353 4.784090 7.358546 4.293678 47 H 13.191751 11.096608 4.714173 11.250855 2.456485 48 H 10.495472 10.065959 6.340640 8.890936 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757730 0.0628114 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1737749520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1619 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 608. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 1448 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000130 -0.000000905 -0.000000666 2 9 0.000000084 -0.000000867 -0.000000373 3 9 0.000000026 0.000000125 -0.000000256 4 8 -0.000000049 0.000000417 0.000000129 5 7 -0.000000101 -0.000000456 0.000000835 6 7 0.000000073 0.000000015 -0.000000386 7 7 -0.000000119 0.000000081 0.000001104 8 7 -0.000000119 -0.000000409 0.000001485 9 7 -0.000000068 0.000001150 0.000000266 10 6 0.000000037 -0.000000049 -0.000000012 11 6 0.000000102 -0.000000143 -0.000000534 12 6 -0.000000059 -0.000000449 0.000000348 13 6 0.000000006 0.000000007 -0.000000091 14 6 0.000000129 0.000000302 -0.000000915 15 6 0.000000070 -0.000000356 -0.000000473 16 6 0.000000052 -0.000000452 -0.000000109 17 6 -0.000000039 0.000000469 -0.000000041 18 6 0.000000045 -0.000000269 -0.000000357 19 6 0.000000092 -0.000000380 -0.000000262 20 6 -0.000000026 0.000000511 -0.000000061 21 6 -0.000000159 -0.000000692 0.000001085 22 6 0.000000142 -0.000000780 -0.000000506 23 6 0.000000031 0.000000100 -0.000000268 24 6 0.000000033 0.000000035 -0.000000242 25 6 -0.000000352 -0.000000066 0.000001527 26 6 0.000000079 -0.000000188 -0.000000271 27 6 -0.000000008 0.000000555 -0.000000081 28 6 0.000000027 0.000000102 -0.000000157 29 6 -0.000000017 0.000000835 0.000000071 30 6 -0.000000017 0.000000614 0.000000015 31 6 -0.000000133 0.000000868 0.000000198 32 1 0.000000113 -0.000000485 -0.000000715 33 1 -0.000000043 -0.000000453 0.000000439 34 1 -0.000000005 -0.000000867 0.000000233 35 1 0.000000095 0.000000641 -0.000000766 36 1 0.000000120 0.000000421 -0.000000955 37 1 0.000000186 0.000000217 -0.000001283 38 1 -0.000000083 0.000000455 0.000000525 39 1 -0.000000043 0.000000791 0.000000102 40 1 0.000000082 -0.000000724 -0.000000398 41 1 -0.000000033 0.000000880 0.000000007 42 1 -0.000000117 -0.000001093 0.000000990 43 1 0.000000120 -0.000001042 -0.000000536 44 1 -0.000000274 0.000000245 0.000001806 45 1 0.000000084 -0.000000577 -0.000000428 46 1 -0.000000029 0.000000714 -0.000000042 47 1 0.000000021 -0.000000071 -0.000000185 48 1 -0.000000084 0.000001225 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001806 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000016 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 20 36 DE= -4.27D-11 DEPred=-6.65D-12 R= 6.43D+00 Trust test= 6.43D+00 RLast= 3.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00146 0.00227 0.00303 0.00369 0.00534 Eigenvalues --- 0.00599 0.00954 0.01241 0.01495 0.01574 Eigenvalues --- 0.01805 0.01954 0.01998 0.02063 0.02075 Eigenvalues --- 0.02136 0.02144 0.02172 0.02174 0.02183 Eigenvalues --- 0.02205 0.02208 0.02212 0.02238 0.02247 Eigenvalues --- 0.02268 0.02276 0.02287 0.02303 0.02445 Eigenvalues --- 0.02475 0.02519 0.02689 0.02885 0.03909 Eigenvalues --- 0.04846 0.04904 0.05243 0.05564 0.05635 Eigenvalues --- 0.05714 0.05853 0.06024 0.06513 0.06577 Eigenvalues --- 0.07036 0.08189 0.08331 0.09354 0.12514 Eigenvalues --- 0.14664 0.15247 0.15374 0.15973 0.15995 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16011 Eigenvalues --- 0.16032 0.16068 0.16187 0.16873 0.17328 Eigenvalues --- 0.17804 0.18802 0.20544 0.22046 0.22264 Eigenvalues --- 0.22661 0.23055 0.23295 0.24010 0.24171 Eigenvalues --- 0.24521 0.24717 0.24859 0.24936 0.25038 Eigenvalues --- 0.25066 0.25543 0.25846 0.26654 0.26827 Eigenvalues --- 0.27796 0.28850 0.29354 0.31073 0.31174 Eigenvalues --- 0.32146 0.33104 0.33936 0.34468 0.34504 Eigenvalues --- 0.34516 0.34600 0.34780 0.35166 0.35321 Eigenvalues --- 0.35398 0.35410 0.35445 0.35500 0.35542 Eigenvalues --- 0.35586 0.35640 0.35846 0.35870 0.36061 Eigenvalues --- 0.36387 0.41331 0.42142 0.42486 0.42654 Eigenvalues --- 0.43000 0.44480 0.45048 0.45535 0.46486 Eigenvalues --- 0.46755 0.47343 0.47641 0.47722 0.47895 Eigenvalues --- 0.48868 0.48942 0.49597 0.51022 0.52284 Eigenvalues --- 0.53597 0.54107 0.56060 0.56793 0.61005 Eigenvalues --- 0.64122 0.67020 1.26666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.65528569D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45827544D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 -0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 -0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94473 0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93100 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 -0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 -0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 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A59 2.25213 0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 -0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00511 D104 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 0.00000 0.00000 -0.00000 -0.00000 3.13048 D112 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.099172D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726730 2.571937 2 9 0 -3.562985 -1.071722 1.753734 3 9 0 -7.004190 -1.083828 -1.411496 4 8 0 -0.860876 0.258421 -1.269410 5 7 0 -2.103438 2.031832 0.710575 6 7 0 1.541893 -1.033032 0.241348 7 7 0 -1.798954 2.729495 -0.403098 8 7 0 -3.482876 3.731124 0.711402 9 7 0 8.620901 0.986236 -1.665587 10 6 0 -1.547673 -0.221132 -0.144938 11 6 0 -0.889170 -1.576768 0.259137 12 6 0 -1.407274 0.798719 1.007974 13 6 0 -3.027266 -0.455960 -0.471873 14 6 0 -0.801485 -2.524478 -0.938159 15 6 0 0.471840 -1.400766 0.874603 16 6 0 -3.961824 -0.867178 0.477997 17 6 0 -3.505987 -0.269885 -1.770081 18 6 0 2.641011 -0.979582 1.066899 19 6 0 -5.299325 -1.084663 0.194710 20 6 0 -4.839763 -0.476113 -2.105835 21 6 0 -3.110407 2.639882 1.357005 22 6 0 2.392179 -1.322880 2.372486 23 6 0 -5.716757 -0.880298 -1.111856 24 6 0 3.933573 -0.568408 0.501220 25 6 0 -2.655844 3.736680 -0.358003 26 6 0 5.117455 -0.612741 1.250845 27 6 0 3.990417 -0.117206 -0.824672 28 6 0 6.322807 -0.213609 0.698907 29 6 0 5.191534 0.283541 -1.386908 30 6 0 6.367417 0.238945 -0.627054 31 6 0 7.609976 0.651028 -1.200505 32 1 0 -1.538713 -2.019644 1.021262 33 1 0 -0.345891 1.022468 1.144161 34 1 0 -1.815370 0.405591 1.939294 35 1 0 -0.137769 -2.107000 -1.696568 36 1 0 -1.789401 -2.680588 -1.379110 37 1 0 -0.406966 -3.493560 -0.621783 38 1 0 -1.036868 1.216793 -1.329816 39 1 0 -2.794840 0.038097 -2.528392 40 1 0 -5.988627 -1.401945 0.967912 41 1 0 -5.200516 -0.328870 -3.117460 42 1 0 -3.527680 2.261445 2.279953 43 1 0 3.074638 -1.355145 3.209625 44 1 0 -2.674805 4.499364 -1.124225 45 1 0 5.104031 -0.970019 2.275504 46 1 0 3.073650 -0.085902 -1.403022 47 1 0 7.234562 -0.252447 1.285428 48 1 0 5.227016 0.633255 -2.413294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732540 4.675545 0.000000 4 O 4.610894 4.267325 6.289843 0.000000 5 N 5.067342 3.584760 6.182871 2.934159 0.000000 6 N 2.560374 5.324338 8.704597 3.118259 4.785604 7 N 5.929273 4.713065 6.530910 2.781491 1.348967 8 N 7.147340 4.915303 6.331675 4.781021 2.188708 9 N 9.349953 12.820843 15.763667 9.517918 11.034078 10 C 3.857820 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104542 6.358261 2.388551 3.834090 12 C 3.665472 2.949880 6.381480 2.403529 1.446949 13 C 5.007368 2.370545 4.134372 2.416537 2.905297 14 C 3.915877 4.121003 6.385380 2.803174 5.017307 15 C 1.749067 4.142577 7.824175 3.020898 4.294379 16 C 5.218507 1.352190 3.587912 3.733133 3.451370 17 C 6.245475 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242579 9.959077 4.387962 5.630753 19 C 6.522254 2.333582 2.342320 4.862854 4.493591 20 C 7.387964 4.108672 2.352906 4.131668 4.659338 21 C 5.947338 3.760083 6.057405 4.198786 1.342230 22 C 1.712244 5.992488 10.132493 5.132864 5.850352 23 C 7.481950 3.589845 1.337420 4.990098 4.985763 24 C 3.978311 7.617118 11.115700 5.177404 6.576518 25 C 7.068718 5.329452 6.576872 4.018813 2.086508 26 C 4.705983 8.707100 12.419511 6.546072 7.708889 27 C 4.969021 8.038230 11.052606 4.886096 6.641568 28 C 6.079707 9.978872 13.521092 7.463403 8.720307 29 C 6.287103 9.399040 12.272163 6.053603 7.789261 30 C 6.764803 10.295575 13.459753 7.256805 8.761227 31 C 8.190137 11.684625 14.718292 8.480226 9.995463 32 H 2.772006 2.352179 6.055205 3.300942 4.102426 33 H 3.282729 3.886760 7.436452 2.583467 2.072628 34 H 3.387945 2.295874 6.353740 3.350895 2.058493 35 H 4.374430 4.970763 6.948085 2.510093 5.175725 36 H 4.787453 3.943192 5.453872 3.084148 5.164524 37 H 3.825914 4.633448 7.067802 3.834425 5.931539 38 H 5.200588 4.596395 6.395972 0.976267 2.442347 39 H 6.451725 4.489805 4.497199 2.318145 3.865737 40 H 6.925029 2.571052 2.606559 5.835774 5.191507 41 H 8.343610 5.192482 2.594902 4.753175 5.460646 42 H 5.848583 3.374633 6.074847 4.870515 2.131697 43 H 2.448293 6.801322 11.091039 6.176862 6.673031 44 H 8.005522 6.333127 7.070935 4.614868 3.127565 45 H 4.438825 8.683303 12.657644 7.046673 7.962897 46 H 4.892589 7.414976 10.127131 3.951823 5.979493 47 H 6.782687 10.838705 14.515738 8.504370 9.630506 48 H 7.110079 9.875990 12.391706 6.205756 8.090126 6 7 8 9 10 6 N 0.000000 7 N 5.072788 0.000000 8 N 6.940204 2.254099 0.000000 9 N 7.604354 10.639841 12.636689 0.000000 10 C 3.217734 2.972540 4.483153 10.352295 0.000000 11 C 2.491190 4.450861 5.924996 10.035686 1.560337 12 C 3.555363 2.423311 3.604869 10.380144 1.545644 13 C 4.660355 3.414763 4.374859 11.797655 1.533371 14 C 3.017792 5.374521 7.003104 10.081449 2.547822 15 C 1.296632 4.883450 6.480950 8.863269 2.551359 16 C 5.511298 4.288402 4.629066 12.897870 2.575567 17 C 5.487197 3.711992 4.708117 12.192217 2.545282 18 C 1.375665 5.969207 7.734283 6.862215 4.425932 19 C 6.841572 5.211313 5.172839 14.195845 3.864705 20 C 6.822386 4.735162 5.242023 13.547020 3.840311 21 C 6.031491 2.196793 1.321494 12.226782 3.589342 22 C 2.312736 6.456873 7.925808 7.773997 4.803510 23 C 7.385288 5.374210 5.438723 14.469243 4.330207 24 C 2.450213 6.675015 8.575189 5.392867 5.530115 25 C 6.382034 1.323146 1.351902 11.680741 4.115546 26 C 3.739034 7.857658 9.650174 4.830780 6.820960 27 C 2.823190 6.465157 8.545132 4.833850 5.580616 28 C 4.872161 8.708575 10.569413 3.508803 7.915591 29 C 4.207667 7.471111 9.567347 3.511695 6.871251 30 C 5.065346 8.540645 10.536368 2.591367 7.943095 31 C 6.460390 9.668705 11.670208 1.162168 9.259451 32 H 3.327432 4.964962 6.078414 10.930335 2.143536 33 H 2.933236 2.723848 4.167107 9.396773 2.156988 34 H 4.027886 3.299636 3.917584 11.056585 2.192821 35 H 2.780322 5.274873 7.146451 9.288884 2.819908 36 H 4.054361 5.497426 6.953284 11.040926 2.762342 37 H 3.255341 6.380586 7.964588 10.132151 3.498196 38 H 3.765670 1.930764 4.058496 9.666354 1.931964 39 H 5.256047 3.571034 4.960656 11.487495 2.702495 40 H 7.574478 6.041675 5.717778 15.035858 4.728089 41 H 7.565547 5.319021 5.839009 13.959548 4.710706 42 H 6.380443 3.225883 2.149958 12.836723 3.995461 43 H 3.356149 7.313546 8.666733 7.746662 5.822786 44 H 7.088916 2.102278 2.147719 11.841795 4.951011 45 H 4.102511 8.277229 9.913735 5.632717 7.117903 46 H 2.438706 5.715643 7.875818 5.656007 4.791418 47 H 5.840026 9.661652 11.448224 3.487802 8.898010 48 H 4.837744 7.602590 9.758214 3.493153 7.195264 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074133 0.000000 15 C 1.504035 2.895961 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839255 4.483234 17 C 3.559972 3.641991 1.396117 3.617957 4.908803 18 C 3.670325 4.422040 5.896725 4.272908 2.218035 19 C 4.437994 4.399612 2.449868 4.856648 5.819667 20 C 4.734102 4.806556 2.440365 4.676211 6.160447 21 C 4.890741 2.532265 3.596657 6.104876 5.421443 22 C 3.911260 4.560583 6.181611 4.754335 2.436683 23 C 5.066586 5.087674 2.796963 5.185884 6.520401 24 C 4.932974 5.536288 7.029426 5.321540 3.579920 25 C 5.633358 3.472238 4.210599 6.555709 6.139631 26 C 6.163795 6.680067 8.326393 6.593962 4.726974 27 C 5.207238 5.773437 7.034706 5.363782 4.112839 28 C 7.352836 7.802210 9.426204 7.666527 5.972774 29 C 6.568498 7.038831 8.302579 6.633447 5.497894 30 C 7.532609 7.964451 9.421626 7.689373 6.300909 31 C 8.906689 9.284934 10.719480 8.994740 7.711610 32 H 1.094934 2.821457 2.624948 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138170 2.571654 34 H 2.758717 1.090160 2.832787 4.230012 3.102873 35 H 2.161141 4.167660 3.546125 1.090867 2.735198 36 H 2.170873 4.236717 2.702658 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718687 38 H 3.217230 2.403591 2.737855 3.769072 3.739956 39 H 3.742952 3.874244 2.127765 3.615121 4.931724 40 H 5.151446 5.082649 3.426008 5.639116 6.461141 41 H 5.616615 5.716585 3.426120 5.377873 7.018628 42 H 5.077136 2.872911 3.899647 6.379141 5.602049 43 H 4.946339 5.438192 7.182980 5.796187 3.496994 44 H 6.482404 4.455074 5.010491 7.271747 6.979127 45 H 6.352349 6.865287 8.598275 6.900659 4.858525 46 H 4.548559 5.164701 6.182650 4.602111 3.699441 47 H 8.294704 8.709952 10.413195 8.642020 6.871814 48 H 7.030918 7.466342 8.549192 6.963485 6.128557 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629998 6.807181 0.000000 19 C 1.384363 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714437 4.289743 6.801727 4.473760 4.969040 22 C 6.646060 7.284094 1.372708 7.997418 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901082 7.784277 1.469617 9.252398 9.152959 25 C 4.857982 4.332351 7.233958 5.526195 5.056881 26 C 9.115665 9.143702 2.510216 10.480813 10.508670 27 C 8.093055 7.557326 2.478433 9.395447 8.929852 28 C 10.307744 10.134311 3.778591 11.665629 11.512534 29 C 9.412013 8.723529 3.757900 10.697272 10.085675 30 C 10.446907 9.952363 4.270877 11.770306 11.326914 31 C 11.791051 11.168578 5.700055 13.099974 12.533398 32 H 2.737660 3.837111 4.307425 3.962270 4.801890 33 H 4.133946 4.488785 3.596631 5.466075 5.744833 34 H 2.891815 4.132059 4.747537 4.171615 5.127125 35 H 4.570480 3.837354 4.077921 5.591401 4.993599 36 H 3.384778 2.985132 5.339002 4.164547 3.833085 37 H 4.554603 4.616774 4.296731 5.514039 5.563909 38 H 4.020757 2.915578 4.908676 5.078329 4.234400 39 H 3.349589 1.084259 6.596231 3.866306 2.150506 40 H 2.152655 3.865446 8.640535 1.083350 3.409542 41 H 3.840761 2.165719 8.911893 3.398744 1.084071 42 H 3.636456 4.776073 7.073083 4.322430 5.333940 43 H 7.563842 8.323454 2.218187 8.904277 9.574160 44 H 5.746591 4.884027 7.942152 6.309442 5.514161 45 H 9.242908 9.538834 2.743590 10.610027 10.877459 46 H 7.324378 6.592435 2.662021 8.582365 7.954138 47 H 11.242282 11.166729 4.655877 12.608750 12.543525 48 H 9.749135 8.803109 4.626057 10.979835 10.132387 21 22 23 24 25 21 C 0.000000 22 C 6.856613 0.000000 23 C 5.027923 8.836932 0.000000 24 C 7.787371 2.539047 9.789186 0.000000 25 C 2.085868 7.650964 5.590525 7.917857 0.000000 26 C 8.848081 3.031420 11.092074 1.401956 9.051521 27 C 7.923569 3.772245 9.741355 1.401714 7.696948 28 C 9.877298 4.413749 12.193213 2.423510 9.866003 29 C 9.055585 4.954798 10.973650 2.423491 8.635054 30 C 9.976479 5.219105 12.145575 2.801503 9.681208 31 C 11.199242 6.624801 13.414717 4.230702 10.752587 32 H 4.928907 4.214641 4.827458 5.685283 6.023754 33 H 3.209966 3.808735 6.128323 4.610647 3.867729 34 H 2.647308 4.569326 5.117015 6.005587 4.132810 35 H 6.379167 4.855171 5.742107 4.875793 6.502388 36 H 6.126890 5.779573 4.328578 6.383524 6.555510 37 H 6.988799 4.638180 5.938282 5.353310 7.576503 38 H 3.680184 5.649366 5.132900 5.589715 3.148863 39 H 4.686702 7.264711 3.374555 7.403913 4.290620 40 H 4.977139 8.498058 2.161358 9.968081 6.266655 41 H 5.762194 9.422133 2.143135 9.827705 5.533412 42 H 1.081279 6.921031 5.115367 8.175711 3.145668 43 H 7.592577 1.080552 9.807615 2.948251 8.455358 44 H 3.131122 8.473478 6.180161 8.484989 1.081269 45 H 9.019536 2.736432 11.338947 2.163180 9.450082 46 H 7.300014 4.031002 8.831030 2.144392 6.966441 47 H 10.741931 5.077026 13.186274 3.407542 10.790465 48 H 9.367728 5.896308 11.124331 3.407547 8.717508 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807103 6.131722 8.072742 7.510005 8.386004 33 H 5.703809 4.896807 6.796886 6.133139 6.987103 34 H 7.040954 6.451355 8.255416 7.757269 8.577408 35 H 6.207853 4.664912 7.145787 5.849107 6.997483 36 H 7.674459 6.347017 8.729952 7.584166 8.696145 37 H 6.505773 5.547784 7.602114 6.796698 7.734590 38 H 6.919732 5.225736 7.767018 6.298191 7.501566 39 H 8.792647 6.997606 9.675242 8.071270 9.359614 40 H 11.137682 10.219845 12.371577 11.549115 12.566156 41 H 11.208175 9.474963 12.139395 10.552940 11.846586 42 H 9.168335 8.474577 10.278992 9.663470 10.509716 43 H 2.925932 4.318181 4.261151 5.319272 5.301285 44 H 9.617374 8.113423 10.319542 8.928687 10.008003 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871878 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302484 3.269919 0.000000 34 H 9.937592 2.607888 1.781051 0.000000 35 H 8.238954 3.058901 4.231622 4.727256 0.000000 36 H 9.973959 2.502295 4.707785 4.531774 1.776984 37 H 9.043445 2.480500 4.849412 4.872996 1.774874 38 H 8.666298 4.031617 2.575999 3.457049 3.462728 39 H 10.507101 4.290944 4.522608 4.588532 3.514740 40 H 13.922599 4.492898 6.144047 4.650467 6.467542 41 H 12.990136 5.778974 6.599615 6.129388 5.550863 42 H 11.779406 4.885489 3.598454 2.547989 6.810838 43 H 6.636510 5.149126 4.649645 5.350338 5.912324 44 H 10.981450 6.956384 4.760065 5.184858 7.099871 45 H 4.581505 6.841117 5.911987 7.062822 6.674320 46 H 4.600254 5.557914 4.405665 5.942656 3.805814 47 H 2.671529 8.953386 7.688213 9.097353 8.165962 48 H 2.673887 8.037981 6.623010 8.282032 6.066598 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969674 4.804738 0.000000 39 H 3.118173 4.670086 2.432360 0.000000 40 H 4.977644 6.169030 6.054524 4.949560 0.000000 41 H 4.493122 6.262730 4.787558 2.503785 4.296846 42 H 6.390152 7.160936 4.508422 5.347944 4.604144 43 H 6.817050 5.601256 6.642730 8.325667 9.336501 44 H 7.238827 8.323603 3.674286 4.678567 7.084060 45 H 7.987594 6.718156 7.449236 9.299779 11.177810 46 H 5.512008 4.933270 4.312624 5.976706 9.459290 47 H 9.717384 8.516761 8.798563 10.733990 13.276856 48 H 7.828231 7.209845 6.383626 8.044727 11.889712 41 42 43 44 45 41 H 0.000000 42 H 6.216123 0.000000 43 H 10.467255 7.585158 0.000000 44 H 5.802072 4.162224 9.279743 0.000000 45 H 11.648125 9.216768 2.267011 10.098644 0.000000 46 H 8.453410 7.915295 4.784087 7.358473 4.293677 47 H 13.191756 11.096602 4.714174 11.250853 2.456485 48 H 10.495473 10.065896 6.340637 8.890853 4.956857 46 47 48 46 H 0.000000 47 H 4.956682 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757726 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740796578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2417 910. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3495 3070. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000196 -0.000000966 -0.000000577 2 9 0.000000094 -0.000000891 -0.000000259 3 9 -0.000000013 0.000000120 -0.000000291 4 8 -0.000000008 0.000000470 0.000000232 5 7 -0.000000206 -0.000000246 0.000000969 6 7 0.000000015 -0.000000044 -0.000000418 7 7 -0.000000236 -0.000000074 0.000001086 8 7 -0.000000355 -0.000000667 0.000001595 9 7 -0.000000109 0.000001118 0.000000278 10 6 -0.000000145 -0.000000041 -0.000000053 11 6 0.000000076 -0.000000193 -0.000000600 12 6 -0.000000007 -0.000000523 0.000000368 13 6 -0.000000028 -0.000000024 -0.000000006 14 6 0.000000102 0.000000361 -0.000000876 15 6 0.000000079 -0.000000255 -0.000000536 16 6 0.000000114 -0.000000340 -0.000000503 17 6 0.000000087 0.000000463 0.000000146 18 6 0.000000127 -0.000000241 -0.000000380 19 6 0.000000034 -0.000000396 -0.000000324 20 6 0.000000014 0.000000532 -0.000000117 21 6 -0.000000093 -0.000000725 0.000001076 22 6 0.000000019 -0.000000759 -0.000000482 23 6 0.000000054 0.000000044 -0.000000014 24 6 0.000000028 0.000000040 -0.000000274 25 6 -0.000000035 0.000000121 0.000001457 26 6 0.000000066 -0.000000156 -0.000000278 27 6 0.000000024 0.000000524 -0.000000051 28 6 0.000000060 0.000000182 -0.000000330 29 6 0.000000081 0.000000822 0.000000097 30 6 -0.000000018 0.000000598 0.000000049 31 6 -0.000000176 0.000000863 0.000000224 32 1 0.000000161 -0.000000499 -0.000000707 33 1 -0.000000041 -0.000000469 0.000000425 34 1 0.000000027 -0.000000806 0.000000207 35 1 0.000000083 0.000000612 -0.000000761 36 1 0.000000151 0.000000408 -0.000000954 37 1 0.000000205 0.000000192 -0.000001301 38 1 -0.000000114 0.000000430 0.000000491 39 1 -0.000000081 0.000000806 0.000000073 40 1 0.000000106 -0.000000716 -0.000000417 41 1 -0.000000045 0.000000885 -0.000000028 42 1 -0.000000050 -0.000001064 0.000000880 43 1 0.000000126 -0.000001058 -0.000000511 44 1 -0.000000303 0.000000308 0.000001775 45 1 0.000000082 -0.000000558 -0.000000381 46 1 -0.000000042 0.000000692 -0.000000055 47 1 -0.000000015 -0.000000064 -0.000000170 48 1 -0.000000090 0.000001183 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001775 RMS 0.000000510 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 0.000000044 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 20 37 DE= 6.41D-11 DEPred=-3.10D-12 R=-2.07D+01 Trust test=-2.07D+01 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00179 0.00230 0.00308 0.00382 0.00544 Eigenvalues --- 0.00586 0.00959 0.01253 0.01495 0.01587 Eigenvalues --- 0.01807 0.01944 0.02000 0.02064 0.02076 Eigenvalues --- 0.02136 0.02144 0.02174 0.02175 0.02184 Eigenvalues --- 0.02206 0.02207 0.02211 0.02238 0.02247 Eigenvalues --- 0.02268 0.02276 0.02288 0.02317 0.02447 Eigenvalues --- 0.02475 0.02519 0.02734 0.02885 0.03913 Eigenvalues --- 0.04856 0.04905 0.05298 0.05569 0.05636 Eigenvalues --- 0.05712 0.05868 0.06025 0.06519 0.06587 Eigenvalues --- 0.07046 0.08193 0.08312 0.09338 0.12548 Eigenvalues --- 0.14608 0.15105 0.15336 0.15971 0.15994 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16011 Eigenvalues --- 0.16031 0.16062 0.16178 0.16848 0.17251 Eigenvalues --- 0.17816 0.18792 0.20643 0.22042 0.22197 Eigenvalues --- 0.22653 0.22984 0.23269 0.24018 0.24180 Eigenvalues --- 0.24493 0.24734 0.24828 0.24943 0.25030 Eigenvalues --- 0.25072 0.25462 0.25849 0.26652 0.26866 Eigenvalues --- 0.27792 0.28860 0.29384 0.31027 0.31211 Eigenvalues --- 0.32030 0.33097 0.33854 0.34461 0.34505 Eigenvalues --- 0.34519 0.34563 0.34781 0.35141 0.35317 Eigenvalues --- 0.35401 0.35410 0.35452 0.35484 0.35540 Eigenvalues --- 0.35586 0.35619 0.35846 0.35887 0.36061 Eigenvalues --- 0.36357 0.41352 0.42208 0.42480 0.42559 Eigenvalues --- 0.43008 0.44349 0.45121 0.45513 0.46270 Eigenvalues --- 0.46633 0.46797 0.47501 0.47717 0.47761 Eigenvalues --- 0.48548 0.48894 0.49630 0.51042 0.52309 Eigenvalues --- 0.53607 0.54113 0.56016 0.56809 0.61033 Eigenvalues --- 0.64055 0.67033 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.00694377D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78892009D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55473 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64885 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85596 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89472 A23 1.87843 -0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 -0.00000 0.00000 0.00000 0.00000 1.94474 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05250 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09703 A45 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12243 A51 2.06803 -0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92267 0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A59 2.25213 0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 A61 2.08619 -0.00000 0.00000 -0.00000 -0.00000 2.08618 A62 2.12735 -0.00000 0.00000 -0.00000 -0.00000 2.12735 A63 2.12710 0.00000 0.00000 0.00000 0.00000 2.12710 A64 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A66 2.00426 -0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A68 2.15643 0.00000 0.00000 -0.00000 -0.00000 2.15643 A69 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A71 2.07382 0.00000 0.00000 -0.00000 -0.00000 2.07382 A72 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07087 -0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 0.00000 0.00000 -0.00000 -0.00000 2.10384 A75 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A76 2.10118 -0.00000 0.00000 -0.00000 -0.00000 2.10118 A77 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 -0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 -0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D3 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D4 3.13228 0.00000 0.00000 0.00001 0.00001 3.13229 D5 -2.79238 0.00000 0.00000 -0.00000 -0.00000 -2.79238 D6 -0.71241 -0.00000 0.00000 -0.00000 -0.00000 -0.71241 D7 1.41114 -0.00000 0.00000 -0.00000 -0.00000 1.41114 D8 3.10118 0.00000 0.00000 -0.00001 -0.00001 3.10117 D9 0.00207 0.00000 0.00000 0.00000 0.00000 0.00208 D10 -0.99656 -0.00000 0.00000 -0.00001 -0.00001 -0.99656 D11 1.08635 0.00000 0.00000 -0.00001 -0.00001 1.08634 D12 -3.13353 -0.00000 0.00000 -0.00001 -0.00001 -3.13354 D13 2.09242 -0.00000 0.00000 -0.00002 -0.00002 2.09240 D14 -2.10786 -0.00000 0.00000 -0.00002 -0.00002 -2.10788 D15 -0.04455 -0.00000 0.00000 -0.00002 -0.00002 -0.04457 D16 -0.00742 0.00000 0.00000 -0.00000 -0.00000 -0.00742 D17 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D18 -3.10076 0.00000 0.00000 0.00001 0.00001 -3.10075 D19 0.04736 -0.00000 0.00000 0.00001 0.00001 0.04737 D20 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D21 -3.12564 -0.00000 0.00000 -0.00000 -0.00000 -3.12564 D22 0.00253 -0.00000 0.00000 0.00000 0.00000 0.00253 D23 -3.13361 -0.00000 0.00000 -0.00000 -0.00000 -3.13361 D24 0.00391 -0.00000 0.00000 -0.00000 -0.00000 0.00391 D25 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 D26 0.00908 -0.00000 0.00000 0.00000 0.00000 0.00908 D27 -3.13935 -0.00000 0.00000 0.00000 0.00000 -3.13935 D28 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D29 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D30 -0.90346 -0.00000 0.00000 -0.00001 -0.00001 -0.90347 D31 1.25887 -0.00000 0.00000 -0.00001 -0.00001 1.25886 D32 -2.97453 -0.00000 0.00000 -0.00001 -0.00001 -2.97454 D33 -2.97404 -0.00000 0.00000 -0.00001 -0.00001 -2.97405 D34 -0.81172 -0.00000 0.00000 -0.00001 -0.00001 -0.81173 D35 1.23807 -0.00000 0.00000 -0.00001 -0.00001 1.23806 D36 1.19296 -0.00000 0.00000 -0.00001 -0.00001 1.19295 D37 -2.92790 -0.00000 0.00000 -0.00001 -0.00001 -2.92791 D38 -0.87811 -0.00000 0.00000 -0.00001 -0.00001 -0.87812 D39 1.17325 0.00000 0.00000 0.00001 0.00001 1.17325 D40 -0.91099 -0.00000 0.00000 0.00001 0.00001 -0.91099 D41 -3.01159 0.00000 0.00000 0.00001 0.00001 -3.01159 D42 -3.05882 0.00000 0.00000 0.00000 0.00000 -3.05882 D43 1.14012 0.00000 0.00000 0.00001 0.00001 1.14012 D44 -0.96048 0.00000 0.00000 0.00000 0.00000 -0.96048 D45 -0.95436 0.00000 0.00000 0.00001 0.00001 -0.95436 D46 -3.03860 -0.00000 0.00000 0.00001 0.00001 -3.03860 D47 1.14398 0.00000 0.00000 0.00001 0.00001 1.14399 D48 -3.08297 -0.00000 0.00000 0.00000 0.00000 -3.08297 D49 0.06581 -0.00000 0.00000 0.00000 0.00000 0.06581 D50 1.14053 -0.00000 0.00000 0.00000 0.00000 1.14054 D51 -1.99387 -0.00000 0.00000 0.00000 0.00000 -1.99387 D52 -0.97178 0.00000 0.00000 -0.00000 -0.00000 -0.97178 D53 2.17700 0.00000 0.00000 -0.00000 -0.00000 2.17700 D54 1.12403 -0.00000 0.00000 -0.00001 -0.00001 1.12402 D55 -0.97686 -0.00000 0.00000 -0.00001 -0.00001 -0.97687 D56 -3.06856 -0.00000 0.00000 -0.00001 -0.00001 -3.06857 D57 -1.06571 0.00000 0.00000 -0.00001 -0.00001 -1.06572 D58 3.11659 0.00000 0.00000 -0.00001 -0.00001 3.11658 D59 1.02489 0.00000 0.00000 -0.00001 -0.00001 1.02488 D60 -3.11801 -0.00000 0.00000 -0.00001 -0.00001 -3.11802 D61 1.06429 -0.00000 0.00000 -0.00001 -0.00001 1.06428 D62 -1.02741 -0.00000 0.00000 -0.00001 -0.00001 -1.02743 D63 1.93176 -0.00000 0.00000 -0.00004 -0.00004 1.93172 D64 -1.23352 -0.00000 0.00000 -0.00004 -0.00004 -1.23356 D65 -2.17803 -0.00000 0.00000 -0.00004 -0.00004 -2.17807 D66 0.93988 -0.00000 0.00000 -0.00004 -0.00004 0.93984 D67 -0.10688 -0.00000 0.00000 -0.00004 -0.00004 -0.10692 D68 3.01103 -0.00000 0.00000 -0.00004 -0.00004 3.01099 D69 0.00174 0.00000 0.00000 0.00000 0.00000 0.00175 D70 -3.13958 0.00000 0.00000 0.00000 0.00000 -3.13958 D71 3.13644 0.00000 0.00000 0.00000 0.00000 3.13644 D72 -0.00489 0.00000 0.00000 0.00000 0.00000 -0.00489 D73 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D74 0.00604 -0.00000 0.00000 -0.00000 -0.00000 0.00604 D75 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12884 -0.00000 0.00000 0.00000 0.00000 -3.12884 D77 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 D78 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D79 0.00225 -0.00000 0.00000 0.00000 0.00000 0.00225 D80 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 D81 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D82 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D83 3.13218 0.00000 0.00000 -0.00000 -0.00000 3.13218 D84 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D85 0.00233 0.00000 0.00000 -0.00000 -0.00000 0.00233 D86 -3.13412 -0.00000 0.00000 -0.00001 -0.00001 -3.13413 D87 3.13798 0.00000 0.00000 0.00001 0.00001 3.13798 D88 0.00153 0.00000 0.00000 -0.00000 -0.00000 0.00153 D89 -3.03440 -0.00000 0.00000 -0.00004 -0.00004 -3.03444 D90 0.10806 -0.00000 0.00000 -0.00004 -0.00004 0.10802 D91 0.11336 -0.00000 0.00000 -0.00005 -0.00005 0.11332 D92 -3.02736 -0.00000 0.00000 -0.00005 -0.00005 -3.02741 D93 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 0.00168 -0.00000 0.00000 -0.00000 -0.00000 0.00168 D95 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D96 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D97 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D98 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D100 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D101 -3.13561 -0.00000 0.00000 -0.00000 -0.00000 -3.13562 D102 0.01473 -0.00000 0.00000 -0.00001 -0.00001 0.01472 D103 0.00511 0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 -0.00001 -0.00001 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13048 -0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14036 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D124 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000359 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-2.622130D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726656 2.571948 2 9 0 -3.562993 -1.071751 1.753717 3 9 0 -7.004169 -1.083857 -1.411547 4 8 0 -0.860874 0.258473 -1.269378 5 7 0 -2.103484 2.031835 0.710619 6 7 0 1.541906 -1.033020 0.241345 7 7 0 -1.798999 2.729521 -0.403038 8 7 0 -3.482964 3.731093 0.711449 9 7 0 8.620940 0.986111 -1.665634 10 6 0 -1.547676 -0.221107 -0.144922 11 6 0 -0.889159 -1.576742 0.259135 12 6 0 -1.407301 0.798728 1.008006 13 6 0 -3.027262 -0.455948 -0.471875 14 6 0 -0.801464 -2.524435 -0.938173 15 6 0 0.471848 -1.400732 0.874603 16 6 0 -3.961823 -0.867194 0.477978 17 6 0 -3.505973 -0.269860 -1.770085 18 6 0 2.641022 -0.979555 1.066900 19 6 0 -5.299320 -1.084693 0.194676 20 6 0 -4.839743 -0.476102 -2.105854 21 6 0 -3.110479 2.639849 1.357041 22 6 0 2.392181 -1.322819 2.372494 23 6 0 -5.716741 -0.880315 -1.111890 24 6 0 3.933589 -0.568409 0.501213 25 6 0 -2.655913 3.736685 -0.357942 26 6 0 5.117460 -0.612682 1.250859 27 6 0 3.990450 -0.117295 -0.824707 28 6 0 6.322818 -0.213582 0.698910 29 6 0 5.191573 0.283420 -1.386954 30 6 0 6.367446 0.238881 -0.627081 31 6 0 7.610012 0.650930 -1.200542 32 1 0 -1.538697 -2.019636 1.021255 33 1 0 -0.345922 1.022494 1.144202 34 1 0 -1.815396 0.405583 1.939319 35 1 0 -0.137762 -2.106936 -1.696582 36 1 0 -1.789380 -2.680559 -1.379120 37 1 0 -0.406924 -3.493513 -0.621814 38 1 0 -1.036879 1.216843 -1.329774 39 1 0 -2.794825 0.038144 -2.528385 40 1 0 -5.988623 -1.401996 0.967869 41 1 0 -5.200488 -0.328848 -3.117481 42 1 0 -3.527758 2.261385 2.279975 43 1 0 3.074636 -1.355073 3.209636 44 1 0 -2.674880 4.499382 -1.124151 45 1 0 5.104025 -0.969886 2.275543 46 1 0 3.073692 -0.086033 -1.403073 47 1 0 7.234564 -0.252375 1.285448 48 1 0 5.227068 0.633065 -2.413362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429019 0.000000 3 F 8.732541 4.675546 0.000000 4 O 4.610866 4.267323 6.289844 0.000000 5 N 5.067303 3.584754 6.182866 2.934158 0.000000 6 N 2.560374 5.324356 8.704598 3.118267 4.785648 7 N 5.929232 4.713060 6.530906 2.781493 1.348966 8 N 7.147302 4.915286 6.331645 4.781016 2.188708 9 N 9.349955 12.820880 15.763672 9.517944 11.034192 10 C 3.857800 2.896537 5.667626 1.402176 2.473180 11 C 2.833110 3.104542 6.358259 2.388550 3.834091 12 C 3.665434 2.949878 6.381480 2.403526 1.446949 13 C 5.007357 2.370544 4.134373 2.416537 2.905291 14 C 3.915897 4.120995 6.385365 2.803177 5.017306 15 C 1.749069 4.142585 7.824175 3.020888 4.294385 16 C 5.218503 1.352190 3.587912 3.733131 3.451363 17 C 6.245464 3.614341 3.609503 2.743427 3.663149 18 C 2.536988 6.242597 9.959080 4.387959 5.630785 19 C 6.522254 2.333582 2.342320 4.862855 4.493585 20 C 7.387957 4.108671 2.352906 4.131669 4.659332 21 C 5.947302 3.760066 6.057382 4.198780 1.342230 22 C 1.712244 5.992496 10.132495 5.132843 5.850345 23 C 7.481948 3.589844 1.337420 4.990099 4.985757 24 C 3.978312 7.617142 11.115704 5.177412 6.576577 25 C 7.068677 5.329442 6.576856 4.018811 2.086508 26 C 4.705984 8.707116 12.419513 6.546066 7.708915 27 C 4.969022 8.038268 11.052614 4.886131 6.641688 28 C 6.079709 9.978894 13.521094 7.463406 8.720356 29 C 6.287105 9.399081 12.272171 6.053640 7.789392 30 C 6.764805 10.295609 13.459758 7.256826 8.761323 31 C 8.190139 11.684661 14.718297 8.480251 9.995571 32 H 2.772010 2.352182 6.055211 3.300943 4.102425 33 H 3.282687 3.886761 7.436451 2.583461 2.072628 34 H 3.387910 2.295878 6.353746 3.350894 2.058493 35 H 4.374454 4.970752 6.948056 2.510090 5.175722 36 H 4.787467 3.943175 5.453854 3.084166 5.164525 37 H 3.825948 4.633449 7.067798 3.834425 5.931540 38 H 5.200555 4.596393 6.395972 0.976267 2.442348 39 H 6.451713 4.489805 4.497198 2.318148 3.865734 40 H 6.925031 2.571050 2.606562 5.835773 5.191500 41 H 8.343603 5.192481 2.594902 4.753176 5.460641 42 H 5.848548 3.374609 6.074818 4.870507 2.131696 43 H 2.448291 6.801330 11.091041 6.176839 6.673018 44 H 8.005482 6.333119 7.070919 4.614869 3.127565 45 H 4.438827 8.683310 12.657645 7.046655 7.962883 46 H 4.892590 7.415021 10.127141 3.951881 5.979649 47 H 6.782688 10.838722 14.515738 8.504365 9.630535 48 H 7.110080 9.876037 12.391715 6.205808 8.090292 6 7 8 9 10 6 N 0.000000 7 N 5.072830 0.000000 8 N 6.940251 2.254099 0.000000 9 N 7.604353 10.639961 12.636848 0.000000 10 C 3.217751 2.972541 4.483146 10.352328 0.000000 11 C 2.491190 4.450864 5.924992 10.035683 1.560338 12 C 3.555404 2.423311 3.604869 10.380226 1.545644 13 C 4.660364 3.414759 4.374840 11.797678 1.533369 14 C 3.017775 5.374523 7.003093 10.081410 2.547822 15 C 1.296631 4.883453 6.480956 8.863268 2.551358 16 C 5.511309 4.288398 4.629044 12.897897 2.575565 17 C 5.487198 3.711989 4.708095 12.192227 2.545281 18 C 1.375665 5.969234 7.734322 6.862216 4.425940 19 C 6.841580 5.211309 5.172813 14.195866 3.864704 20 C 6.822385 4.735158 5.241997 13.547023 3.840309 21 C 6.031537 2.196793 1.321494 12.226922 3.589334 22 C 2.312736 6.456859 7.925807 7.774000 4.803501 23 C 7.385291 5.374206 5.438695 14.469253 4.330206 24 C 2.450212 6.675071 8.575264 5.392868 5.530133 25 C 6.382078 1.323145 1.351902 11.680887 4.115542 26 C 3.739036 7.857679 9.650215 4.830780 6.820966 27 C 2.823187 6.465284 8.545278 4.833849 5.580657 28 C 4.872162 8.708620 10.569483 3.508803 7.915604 29 C 4.207665 7.471252 9.567514 3.511694 6.871294 30 C 5.065346 8.540744 10.536497 2.591367 7.943124 31 C 6.460389 9.668818 11.670356 1.162167 9.259483 32 H 3.327430 4.964963 6.078407 10.930330 2.143537 33 H 2.933289 2.723844 4.167111 9.396868 2.156988 34 H 4.027924 3.299636 3.917584 11.056664 2.192824 35 H 2.780312 5.274872 7.146437 9.288851 2.819903 36 H 4.054350 5.497435 6.953271 11.040893 2.762348 37 H 3.255304 6.380587 7.964581 10.132074 3.498197 38 H 3.765691 1.930767 4.058494 9.666411 1.931965 39 H 5.256048 3.571033 4.960638 11.487501 2.702497 40 H 7.574487 6.041669 5.717751 15.035881 4.728087 41 H 7.565543 5.319017 5.838982 13.959543 4.710705 42 H 6.380487 3.225883 2.149959 12.836862 3.995450 43 H 3.356148 7.313525 8.666726 7.746669 5.822775 44 H 7.088959 2.102279 2.147719 11.841952 4.951010 45 H 4.102516 8.277207 9.913726 5.632717 7.117896 46 H 2.438701 5.715814 7.876000 5.656005 4.791475 47 H 5.840027 9.661675 11.448270 3.487803 8.898016 48 H 4.837740 7.602773 9.758426 3.493151 7.195317 11 12 13 14 15 11 C 0.000000 12 C 2.544040 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529496 3.898469 3.074125 0.000000 15 C 1.504035 2.895967 3.866444 2.483987 0.000000 16 C 3.161110 3.095449 1.394542 3.839245 4.483237 17 C 3.559971 3.641990 1.396117 3.617949 4.908799 18 C 3.670326 4.422067 5.896731 4.272901 2.218036 19 C 4.437994 4.399612 2.449869 4.856635 5.819670 20 C 4.734099 4.806555 2.440365 4.676199 6.160443 21 C 4.890737 2.532265 3.596640 6.104866 5.421450 22 C 3.911259 4.560576 6.181606 4.754342 2.436683 23 C 5.066584 5.087673 2.796964 5.185871 6.520401 24 C 4.932974 5.536335 7.029437 5.321522 3.579920 25 C 5.633357 3.472238 4.210588 6.555705 6.139635 26 C 6.163798 6.680088 8.326397 6.593961 4.726976 27 C 5.207234 5.773531 7.034732 5.363734 4.112837 28 C 7.352837 7.802247 9.426212 7.666517 5.972775 29 C 6.568494 7.038929 8.302607 6.633397 5.497892 30 C 7.532607 7.964523 9.421646 7.689341 6.300909 31 C 8.906687 9.285013 10.719502 8.994704 7.711610 32 H 1.094934 2.821456 2.624953 2.153530 2.108754 33 H 2.799014 1.093227 3.462236 4.138177 2.571664 34 H 2.758722 1.090160 2.832792 4.230014 3.102883 35 H 2.161141 4.167662 3.546108 1.090867 2.735203 36 H 2.170873 4.236720 2.702654 1.093063 3.439531 37 H 2.163939 4.698979 4.014406 1.093096 2.718682 38 H 3.217231 2.403591 2.737854 3.769075 3.739951 39 H 3.742952 3.874245 2.127766 3.615117 4.931719 40 H 5.151444 5.082648 3.426007 5.639103 6.461144 41 H 5.616612 5.716584 3.426120 5.377861 7.018623 42 H 5.077127 2.872909 3.899625 6.379124 5.602055 43 H 4.946338 5.438179 7.182973 5.796195 3.496994 44 H 6.482404 4.455075 5.010482 7.271745 6.979131 45 H 6.352356 6.865276 8.598271 6.900681 4.858531 46 H 4.548553 5.164823 6.182686 4.602040 3.699437 47 H 8.294706 8.709973 10.413199 8.642020 6.871815 48 H 7.030912 7.466462 8.549227 6.963418 6.128553 16 17 18 19 20 16 C 0.000000 17 C 2.370315 0.000000 18 C 6.630008 6.807180 0.000000 19 C 1.384364 2.782145 7.988795 0.000000 20 C 2.756789 1.390762 8.141355 2.423640 0.000000 21 C 3.714416 4.289724 6.801767 4.473738 4.969018 22 C 6.646062 7.284085 1.372708 7.997423 8.548289 23 C 2.368035 2.386079 8.637660 1.386768 1.385813 24 C 7.901097 7.784279 1.469616 9.252411 9.152959 25 C 4.857969 4.332338 7.233990 5.526181 5.056865 26 C 9.115674 9.143699 2.510216 10.480822 10.508666 27 C 8.093083 7.557339 2.478432 9.395468 8.929859 28 C 10.307757 10.134310 3.778592 11.665641 11.512532 29 C 9.412043 8.723544 3.757901 10.697295 10.085683 30 C 10.446930 9.952370 4.270877 11.770325 11.326917 31 C 11.791077 11.168588 5.700056 13.099995 12.533402 32 H 2.737665 3.837117 4.307424 3.962276 4.801896 33 H 4.133946 4.488782 3.596666 5.466076 5.744830 34 H 2.891820 4.132063 4.747566 4.171621 5.127130 35 H 4.570461 3.837329 4.077923 5.591379 4.993571 36 H 3.384762 2.985132 5.338997 4.164528 3.833078 37 H 4.554603 4.616771 4.296709 5.514037 5.563904 38 H 4.020756 2.915576 4.908682 5.078329 4.234399 39 H 3.349589 1.084259 6.596228 3.866306 2.150505 40 H 2.152655 3.865446 8.640546 1.083350 3.409542 41 H 3.840759 2.165718 8.911887 3.398743 1.084071 42 H 3.636428 4.776051 7.073124 4.322400 5.333913 43 H 7.563844 8.323444 2.218187 8.904281 9.574153 44 H 5.746580 4.884016 7.942182 6.309428 5.514146 45 H 9.242910 9.538826 2.743592 10.610031 10.877453 46 H 7.324413 6.592456 2.662020 8.582391 7.954150 47 H 11.242291 11.166724 4.655877 12.608758 12.543519 48 H 9.749172 8.803129 4.626057 10.979863 10.132398 21 22 23 24 25 21 C 0.000000 22 C 6.856613 0.000000 23 C 5.027899 8.836931 0.000000 24 C 7.787442 2.539048 9.789191 0.000000 25 C 2.085868 7.650955 5.590510 7.917923 0.000000 26 C 8.848120 3.031420 11.092075 1.401956 9.051551 27 C 7.923703 3.772247 9.741367 1.401714 7.697089 28 C 9.877363 4.413751 12.193216 2.423511 9.866061 29 C 9.055735 4.954800 10.973662 2.423491 8.635215 30 C 9.976595 5.219108 12.145584 2.801504 9.681326 31 C 11.199373 6.624804 13.414727 4.230702 10.752724 32 H 4.928899 4.214642 4.827464 5.685281 6.023752 33 H 3.209971 3.808727 6.128322 4.610707 3.867729 34 H 2.647307 4.569323 5.117021 6.005633 4.132810 35 H 6.379155 4.855185 5.742079 4.875783 6.502380 36 H 6.126877 5.779577 4.328563 6.383510 6.555510 37 H 6.988792 4.638187 5.938278 5.353267 7.576500 38 H 3.680182 5.649347 5.132900 5.589739 3.148862 39 H 4.686688 7.264700 3.374555 7.403913 4.290610 40 H 4.977115 8.498065 2.161358 9.968095 6.266640 41 H 5.762173 9.422124 2.143135 9.827700 5.533397 42 H 1.081279 6.921037 5.115337 8.175783 3.145668 43 H 7.592573 1.080552 9.807614 2.948253 8.455342 44 H 3.131122 8.473468 6.180146 8.485055 1.081269 45 H 9.019529 2.736432 11.338946 2.163181 9.450063 46 H 7.300180 4.031005 8.831046 2.144391 6.966623 47 H 10.741974 5.077027 13.186275 3.407542 10.790499 48 H 9.367914 5.896311 11.124348 3.407547 8.717718 26 27 28 29 30 26 C 0.000000 27 C 2.413200 0.000000 28 C 1.384491 2.787583 0.000000 29 C 2.786852 1.385421 2.424367 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807105 6.131716 8.072742 7.509998 8.386001 33 H 5.703834 4.896922 6.796931 6.133256 6.987188 34 H 7.040976 6.451441 8.255453 7.757360 8.577476 35 H 6.207863 4.664865 7.145786 5.849058 6.997458 36 H 7.674461 6.346978 8.729945 7.584125 8.696120 37 H 6.505759 5.547694 7.602084 6.796604 7.734525 38 H 6.919734 5.225806 7.767034 6.298267 7.501614 39 H 8.792640 6.997617 9.675238 8.071282 9.359619 40 H 11.137692 10.219867 12.371590 11.549139 12.566176 41 H 11.208167 9.474962 12.139387 10.552939 11.846582 42 H 9.168378 8.474705 10.279060 9.663615 10.509831 43 H 2.925933 4.318186 4.261154 5.319278 5.301290 44 H 9.617403 8.113569 10.319601 8.928857 10.008127 45 H 1.085244 3.402721 2.131484 3.871992 3.388595 46 H 3.390826 1.084403 3.871876 2.149925 3.399493 47 H 2.147824 3.872374 1.084810 3.406262 2.156616 48 H 3.871746 2.148509 3.406423 1.084908 2.155607 31 32 33 34 35 31 C 0.000000 32 H 9.786071 0.000000 33 H 8.302576 3.269921 0.000000 34 H 9.937667 2.607890 1.781051 0.000000 35 H 8.238924 3.058901 4.231632 4.727259 0.000000 36 H 9.973930 2.502291 4.707794 4.531775 1.776983 37 H 9.043372 2.480504 4.849418 4.873002 1.774872 38 H 8.666353 4.031619 2.575995 3.457051 3.462725 39 H 10.507107 4.290951 4.522606 4.588537 3.514719 40 H 13.922621 4.492902 6.144047 4.650471 6.467520 41 H 12.990131 5.778979 6.599611 6.129393 5.550833 42 H 11.779536 4.885476 3.598460 2.547986 6.810823 43 H 6.636516 5.149126 4.649630 5.350330 5.912340 44 H 10.981594 6.956383 4.760065 5.184858 7.099864 45 H 4.581505 6.841124 5.911974 7.062814 6.674353 46 H 4.600254 5.557906 4.405814 5.942764 3.805736 47 H 2.671529 8.953387 7.688239 9.097375 8.165971 48 H 2.673887 8.037972 6.623152 8.282142 6.066529 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969690 4.804738 0.000000 39 H 3.118185 4.670085 2.432360 0.000000 40 H 4.977622 6.169028 6.054523 4.949560 0.000000 41 H 4.493117 6.262725 4.787556 2.503783 4.296846 42 H 6.390129 7.160925 4.508418 5.347927 4.604111 43 H 6.817056 5.601267 6.642706 8.325654 9.336508 44 H 7.238831 8.323601 3.674288 4.678558 7.084046 45 H 7.987615 6.718178 7.449214 9.299768 11.177816 46 H 5.511951 4.933150 4.312731 5.976724 9.459316 47 H 9.717385 8.516746 8.798566 10.733982 13.276866 48 H 7.828174 7.209726 6.383729 8.044746 11.889740 41 42 43 44 45 41 H 0.000000 42 H 6.216097 0.000000 43 H 10.467245 7.585160 0.000000 44 H 5.802056 4.162224 9.279725 0.000000 45 H 11.648117 9.216768 2.267006 10.098622 0.000000 46 H 8.453413 7.915450 4.784093 7.358661 4.293678 47 H 13.191746 11.096651 4.714175 11.250886 2.456483 48 H 10.495474 10.066073 6.340644 8.891077 4.956856 46 47 48 46 H 0.000000 47 H 4.956680 0.000000 48 H 2.484918 4.300609 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757740 0.0628110 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1732816971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 921. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3370 1640. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3182. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1327 383. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 -0.000000165 -0.000000961 -0.000001021 2 9 -0.000000020 -0.000000843 -0.000000513 3 9 0.000000346 0.000000148 -0.000000078 4 8 0.000000030 0.000000229 -0.000000150 5 7 0.000000038 -0.000000853 0.000000811 6 7 0.000000413 0.000000319 -0.000000473 7 7 0.000000209 0.000000183 0.000000796 8 7 -0.000000012 -0.000000360 0.000001257 9 7 0.000000103 0.000001144 0.000000244 10 6 0.000000328 0.000000040 0.000000111 11 6 -0.000000058 0.000000029 -0.000000304 12 6 -0.000000124 -0.000000136 0.000000436 13 6 -0.000000002 0.000000058 -0.000000789 14 6 0.000000291 -0.000000161 -0.000001267 15 6 0.000000129 -0.000000653 0.000000131 16 6 -0.000000585 -0.000000740 0.000000624 17 6 -0.000000127 0.000000461 -0.000000196 18 6 -0.000000512 -0.000000543 -0.000000632 19 6 0.000000794 -0.000000323 0.000000252 20 6 -0.000000221 0.000000441 0.000000182 21 6 -0.000000136 -0.000000690 0.000001273 22 6 0.000000490 -0.000000679 -0.000000308 23 6 -0.000000322 0.000000239 -0.000001168 24 6 0.000000220 0.000000094 -0.000000036 25 6 -0.000000833 0.000000024 0.000001987 26 6 0.000000359 -0.000000260 -0.000000099 27 6 -0.000000094 0.000000823 -0.000000746 28 6 -0.000000193 -0.000000144 0.000000500 29 6 -0.000000263 0.000000751 0.000000161 30 6 0.000000289 0.000000752 -0.000000393 31 6 -0.000000486 0.000000899 0.000000252 32 1 0.000000166 -0.000000291 -0.000000767 33 1 -0.000000055 -0.000000466 0.000000472 34 1 -0.000000025 -0.000000967 0.000000140 35 1 0.000000111 0.000000737 -0.000000738 36 1 0.000000156 0.000000498 -0.000000879 37 1 0.000000060 0.000000327 -0.000001202 38 1 -0.000000200 0.000000470 0.000000663 39 1 0.000000086 0.000000793 0.000000213 40 1 -0.000000051 -0.000000764 -0.000000409 41 1 -0.000000071 0.000000880 -0.000000027 42 1 -0.000000184 -0.000000965 0.000001018 43 1 0.000000185 -0.000001000 -0.000000548 44 1 -0.000000169 0.000000151 0.000001756 45 1 0.000000051 -0.000000573 -0.000000512 46 1 0.000000074 0.000000686 0.000000055 47 1 0.000000120 -0.000000077 -0.000000154 48 1 -0.000000135 0.000001273 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001987 RMS 0.000000572 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 0.000000134 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 38 DE= 5.46D-12 DEPred=-2.62D-11 R=-2.08D-01 Trust test=-2.08D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00182 0.00287 0.00345 0.00382 0.00537 Eigenvalues --- 0.00602 0.00960 0.01248 0.01493 0.01589 Eigenvalues --- 0.01806 0.01958 0.02001 0.02066 0.02076 Eigenvalues --- 0.02136 0.02143 0.02167 0.02175 0.02184 Eigenvalues --- 0.02205 0.02207 0.02212 0.02238 0.02248 Eigenvalues --- 0.02268 0.02276 0.02288 0.02320 0.02445 Eigenvalues --- 0.02477 0.02518 0.02724 0.02886 0.03904 Eigenvalues --- 0.04811 0.04905 0.05234 0.05563 0.05635 Eigenvalues --- 0.05714 0.05828 0.06012 0.06479 0.06569 Eigenvalues --- 0.07027 0.08165 0.08320 0.09355 0.12471 Eigenvalues --- 0.14377 0.15147 0.15428 0.15975 0.15996 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16009 Eigenvalues --- 0.16037 0.16082 0.16213 0.16893 0.17329 Eigenvalues --- 0.17748 0.18768 0.20438 0.22040 0.22277 Eigenvalues --- 0.22667 0.23017 0.23302 0.23970 0.24191 Eigenvalues --- 0.24524 0.24731 0.24907 0.24979 0.25049 Eigenvalues --- 0.25111 0.25567 0.25843 0.26695 0.26831 Eigenvalues --- 0.27778 0.28843 0.29317 0.30936 0.31110 Eigenvalues --- 0.32099 0.33056 0.33937 0.34470 0.34500 Eigenvalues --- 0.34524 0.34600 0.34781 0.35134 0.35312 Eigenvalues --- 0.35391 0.35410 0.35433 0.35502 0.35535 Eigenvalues --- 0.35584 0.35636 0.35853 0.35874 0.36043 Eigenvalues --- 0.36395 0.41384 0.42149 0.42412 0.42498 Eigenvalues --- 0.43009 0.44486 0.45036 0.45550 0.46430 Eigenvalues --- 0.46741 0.47382 0.47668 0.47749 0.47886 Eigenvalues --- 0.48883 0.48970 0.49652 0.51023 0.52259 Eigenvalues --- 0.53553 0.54032 0.55993 0.56767 0.60954 Eigenvalues --- 0.64098 0.66829 1.26629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.71117746D-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= 1.82187517D-03 Quartic linear search produced a step of -0.48839. Iteration 1 RMS(Cart)= 0.00002673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 -0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 -0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 -0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 -0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 -0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 -0.00000 0.00000 2.49726 R14 2.55473 -0.00000 -0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 -0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 -0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 -0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 -0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 -0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 -0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 -0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 -0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64885 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 -0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 -0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 -0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 -0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 0.00000 -0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 0.00000 0.00000 -0.00000 0.00000 2.27579 A6 1.95767 -0.00000 -0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 -0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 -0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A13 1.90645 0.00000 -0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 -0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85596 -0.00000 -0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 -0.00000 -0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 -0.00000 -0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89472 -0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94474 -0.00000 -0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 0.00000 -0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 -0.00000 -0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 -0.00000 -0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 -0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 -0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 0.00000 -0.00000 0.00000 -0.00000 2.11082 A38 2.18967 -0.00000 -0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 -0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 -0.00000 -0.00000 -0.00000 2.05251 A44 2.09703 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 -0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12243 -0.00000 -0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 -0.00000 -0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 -0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 -0.00000 -0.00000 -0.00000 1.92268 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 -0.00000 -0.00000 0.00000 0.00000 2.25213 A60 2.06965 -0.00000 -0.00000 -0.00000 -0.00000 2.06965 A61 2.08618 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 -0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 -0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 -0.00000 -0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 -0.00000 0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 -0.00000 0.00000 2.07382 A72 2.10847 -0.00000 -0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 -0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 -0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.884836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726701 2.571939 2 9 0 -3.562990 -1.071736 1.753725 3 9 0 -7.004180 -1.083837 -1.411523 4 8 0 -0.860875 0.258448 -1.269394 5 7 0 -2.103460 2.031832 0.710601 6 7 0 1.541899 -1.033026 0.241345 7 7 0 -1.798977 2.729509 -0.403063 8 7 0 -3.482918 3.731107 0.711434 9 7 0 8.620920 0.986175 -1.665609 10 6 0 -1.547675 -0.221120 -0.144931 11 6 0 -0.889165 -1.576756 0.259134 12 6 0 -1.407286 0.798722 1.007991 13 6 0 -3.027264 -0.455953 -0.471875 14 6 0 -0.801476 -2.524456 -0.938170 15 6 0 0.471844 -1.400752 0.874601 16 6 0 -3.961825 -0.867184 0.477987 17 6 0 -3.505980 -0.269870 -1.770084 18 6 0 2.641016 -0.979571 1.066898 19 6 0 -5.299323 -1.084675 0.194692 20 6 0 -4.839753 -0.476104 -2.105845 21 6 0 -3.110440 2.639863 1.357030 22 6 0 2.392181 -1.322856 2.372487 23 6 0 -5.716750 -0.880302 -1.111875 24 6 0 3.933580 -0.568409 0.501215 25 6 0 -2.655878 3.736683 -0.357965 26 6 0 5.117454 -0.612691 1.250858 27 6 0 3.990437 -0.117271 -0.824698 28 6 0 6.322808 -0.213575 0.698915 29 6 0 5.191557 0.283461 -1.386938 30 6 0 6.367431 0.238914 -0.627068 31 6 0 7.609993 0.650981 -1.200523 32 1 0 -1.538706 -2.019641 1.021256 33 1 0 -0.345905 1.022478 1.144182 34 1 0 -1.815381 0.405583 1.939307 35 1 0 -0.137766 -2.106967 -1.696577 36 1 0 -1.789392 -2.680571 -1.379119 37 1 0 -0.406947 -3.493537 -0.621802 38 1 0 -1.036875 1.216819 -1.329794 39 1 0 -2.794832 0.038123 -2.528389 40 1 0 -5.988627 -1.401967 0.967889 41 1 0 -5.200502 -0.328854 -3.117472 42 1 0 -3.527715 2.261412 2.279971 43 1 0 3.074639 -1.355120 3.209626 44 1 0 -2.674843 4.499374 -1.124180 45 1 0 5.104021 -0.969914 2.275536 46 1 0 3.073677 -0.086003 -1.403061 47 1 0 7.234556 -0.252373 1.285451 48 1 0 5.227048 0.633124 -2.413341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429023 0.000000 3 F 8.732541 4.675546 0.000000 4 O 4.610881 4.267325 6.289843 0.000000 5 N 5.067324 3.584755 6.182869 2.934159 0.000000 6 N 2.560373 5.324348 8.704598 3.118263 4.785624 7 N 5.929255 4.713060 6.530906 2.781493 1.348967 8 N 7.147322 4.915291 6.331660 4.781020 2.188708 9 N 9.349954 12.820862 15.763669 9.517931 11.034134 10 C 3.857811 2.896539 5.667626 1.402176 2.473181 11 C 2.833110 3.104544 6.358261 2.388550 3.834090 12 C 3.665455 2.949879 6.381481 2.403528 1.446949 13 C 5.007363 2.370545 4.134372 2.416537 2.905295 14 C 3.915886 4.121002 6.385373 2.803176 5.017307 15 C 1.749067 4.142583 7.824176 3.020894 4.294382 16 C 5.218507 1.352190 3.587912 3.733132 3.451366 17 C 6.245470 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242589 9.959079 4.387960 5.630768 19 C 6.522256 2.333582 2.342320 4.862854 4.493587 20 C 7.387962 4.108671 2.352906 4.131669 4.659336 21 C 5.947321 3.760071 6.057395 4.198784 1.342230 22 C 1.712244 5.992494 10.132495 5.132854 5.850349 23 C 7.481951 3.589845 1.337420 4.990099 4.985761 24 C 3.978312 7.617131 11.115702 5.177408 6.576545 25 C 7.068700 5.329444 6.576863 4.018813 2.086508 26 C 4.705983 8.707106 12.419511 6.546065 7.708889 27 C 4.969023 8.038254 11.052611 4.886118 6.641638 28 C 6.079707 9.978881 13.521092 7.463401 8.720320 29 C 6.287105 9.399065 12.272168 6.053625 7.789335 30 C 6.764804 10.295593 13.459756 7.256816 8.761273 31 C 8.190138 11.684643 14.718294 8.480238 9.995515 32 H 2.772007 2.352182 6.055209 3.300943 4.102425 33 H 3.282710 3.886761 7.436452 2.583464 2.072628 34 H 3.387928 2.295877 6.353744 3.350894 2.058493 35 H 4.374440 4.970760 6.948071 2.510092 5.175724 36 H 4.787459 3.943185 5.453864 3.084156 5.164525 37 H 3.825929 4.633450 7.067800 3.834425 5.931540 38 H 5.200573 4.596393 6.395970 0.976267 2.442348 39 H 6.451719 4.489805 4.497199 2.318145 3.865738 40 H 6.925032 2.571051 2.606560 5.835774 5.191503 41 H 8.343607 5.192482 2.594902 4.753175 5.460646 42 H 5.848566 3.374619 6.074835 4.870513 2.131697 43 H 2.448292 6.801329 11.091041 6.176852 6.673026 44 H 8.005504 6.333120 7.070924 4.614869 3.127565 45 H 4.438825 8.683302 12.657642 7.046658 7.962869 46 H 4.892591 7.415006 10.127139 3.951862 5.979593 47 H 6.782687 10.838710 14.515736 8.504362 9.630503 48 H 7.110080 9.876019 12.391713 6.205788 8.090225 6 7 8 9 10 6 N 0.000000 7 N 5.072808 0.000000 8 N 6.940226 2.254099 0.000000 9 N 7.604353 10.639901 12.636768 0.000000 10 C 3.217742 2.972540 4.483149 10.352311 0.000000 11 C 2.491190 4.450863 5.924993 10.035685 1.560337 12 C 3.555382 2.423311 3.604869 10.380183 1.545644 13 C 4.660359 3.414761 4.374850 11.797667 1.533370 14 C 3.017784 5.374523 7.003099 10.081431 2.547822 15 C 1.296631 4.883452 6.480953 8.863269 2.551359 16 C 5.511304 4.288399 4.629053 12.897884 2.575567 17 C 5.487197 3.711991 4.708108 12.192222 2.545282 18 C 1.375665 5.969220 7.734301 6.862216 4.425936 19 C 6.841576 5.211309 5.172824 14.195856 3.864704 20 C 6.822386 4.735160 5.242011 13.547022 3.840310 21 C 6.031512 2.196793 1.321494 12.226850 3.589338 22 C 2.312736 6.456868 7.925808 7.773998 4.803506 23 C 7.385290 5.374207 5.438709 14.469248 4.330207 24 C 2.450213 6.675042 8.575225 5.392867 5.530124 25 C 6.382056 1.323146 1.351902 11.680814 4.115544 26 C 3.739036 7.857656 9.650179 4.830780 6.820960 27 C 2.823188 6.465233 8.545218 4.833850 5.580640 28 C 4.872162 8.708587 10.569435 3.508802 7.915594 29 C 4.207665 7.471193 9.567442 3.511694 6.871275 30 C 5.065346 8.540694 10.536431 2.591367 7.943109 31 C 6.460389 9.668761 11.670281 1.162168 9.259466 32 H 3.327431 4.964962 6.078409 10.930333 2.143536 33 H 2.933260 2.723846 4.167109 9.396818 2.156988 34 H 4.027903 3.299636 3.917584 11.056622 2.192822 35 H 2.780317 5.274874 7.146445 9.288868 2.819906 36 H 4.054356 5.497431 6.953277 11.040910 2.762345 37 H 3.255324 6.380587 7.964584 10.132114 3.498197 38 H 3.765681 1.930767 4.058496 9.666384 1.931964 39 H 5.256046 3.571035 4.960650 11.487497 2.702495 40 H 7.574484 6.041670 5.717762 15.035871 4.728089 41 H 7.565545 5.319020 5.838998 13.959546 4.710706 42 H 6.380463 3.225883 2.149958 12.836790 3.995456 43 H 3.356148 7.313539 8.666731 7.746665 5.822782 44 H 7.088937 2.102278 2.147719 11.841874 4.951010 45 H 4.102515 8.277198 9.913705 5.632716 7.117893 46 H 2.438702 5.715755 7.875935 5.656006 4.791455 47 H 5.840027 9.661646 11.448225 3.487802 8.898008 48 H 4.837741 7.602701 9.758342 3.493153 7.195296 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074130 0.000000 15 C 1.504035 2.895964 3.866445 2.483987 0.000000 16 C 3.161112 3.095450 1.394543 3.839252 4.483237 17 C 3.559971 3.641992 1.396117 3.617953 4.908801 18 C 3.670325 4.422052 5.896728 4.272905 2.218035 19 C 4.437995 4.399613 2.449868 4.856643 5.819669 20 C 4.734101 4.806557 2.440365 4.676205 6.160446 21 C 4.890738 2.532265 3.596649 6.104871 5.421445 22 C 3.911260 4.560580 6.181610 4.754338 2.436683 23 C 5.066586 5.087674 2.796963 5.185878 6.520402 24 C 4.932974 5.536310 7.029432 5.321532 3.579921 25 C 5.633358 3.472238 4.210593 6.555708 6.139634 26 C 6.163798 6.680067 8.326392 6.593968 4.726976 27 C 5.207235 5.773491 7.034722 5.363753 4.112838 28 C 7.352838 7.802220 9.426206 7.666527 5.972775 29 C 6.568496 7.038886 8.302596 6.633418 5.497893 30 C 7.532608 7.964486 9.421636 7.689357 6.300909 31 C 8.906688 9.284971 10.719491 8.994723 7.711610 32 H 1.094934 2.821456 2.624951 2.153531 2.108753 33 H 2.799010 1.093227 3.462237 4.138173 2.571659 34 H 2.758718 1.090160 2.832790 4.230012 3.102876 35 H 2.161141 4.167661 3.546117 1.090867 2.735200 36 H 2.170873 4.236718 2.702656 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718684 38 H 3.217230 2.403591 2.737853 3.769074 3.739955 39 H 3.742951 3.874245 2.127765 3.615117 4.931720 40 H 5.151447 5.082649 3.426008 5.639111 6.461144 41 H 5.616614 5.716586 3.426120 5.377867 7.018626 42 H 5.077132 2.872910 3.899638 6.379133 5.602052 43 H 4.946339 5.438187 7.182978 5.796190 3.496994 44 H 6.482404 4.455074 5.010486 7.271746 6.979130 45 H 6.352354 6.865265 8.598269 6.900681 4.858529 46 H 4.548554 5.164779 6.182674 4.602063 3.699438 47 H 8.294706 8.709949 10.413193 8.642028 6.871815 48 H 7.030914 7.466413 8.549214 6.963443 6.128554 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630004 6.807180 0.000000 19 C 1.384363 2.782145 7.988791 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714425 4.289736 6.801745 4.473748 4.969032 22 C 6.646063 7.284090 1.372708 7.997422 8.548293 23 C 2.368036 2.386078 8.637659 1.386769 1.385813 24 C 7.901090 7.784278 1.469617 9.252405 9.152959 25 C 4.857973 4.332346 7.233974 5.526185 5.056873 26 C 9.115667 9.143698 2.510216 10.480816 10.508667 27 C 8.093072 7.557334 2.478433 9.395460 8.929857 28 C 10.307749 10.134308 3.778592 11.665633 11.512531 29 C 9.412031 8.723538 3.757901 10.697286 10.085680 30 C 10.446919 9.952366 4.270877 11.770316 11.326915 31 C 11.791064 11.168582 5.700055 13.099984 12.533400 32 H 2.737663 3.837114 4.307424 3.962274 4.801893 33 H 4.133947 4.488784 3.596647 5.466076 5.744832 34 H 2.891818 4.132062 4.747549 4.171619 5.127129 35 H 4.570472 3.837342 4.077922 5.591391 4.993586 36 H 3.384771 2.985131 5.338999 4.164539 3.833081 37 H 4.554604 4.616772 4.296721 5.514039 5.563906 38 H 4.020755 2.915575 4.908680 5.078326 4.234398 39 H 3.349589 1.084259 6.596228 3.866306 2.150506 40 H 2.152655 3.865446 8.640542 1.083350 3.409542 41 H 3.840761 2.165719 8.911890 3.398744 1.084071 42 H 3.636442 4.776066 7.073101 4.322417 5.333931 43 H 7.563845 8.323450 2.218187 8.904280 9.574158 44 H 5.746582 4.884022 7.942167 6.309431 5.514153 45 H 9.242905 9.538826 2.743591 10.610026 10.877453 46 H 7.324402 6.592450 2.662020 8.582383 7.954147 47 H 11.242283 11.166723 4.655877 12.608751 12.543519 48 H 9.749158 8.803122 4.626057 10.979853 10.132395 21 22 23 24 25 21 C 0.000000 22 C 6.856613 0.000000 23 C 5.027912 8.836933 0.000000 24 C 7.787404 2.539048 9.789188 0.000000 25 C 2.085868 7.650961 5.590516 7.917889 0.000000 26 C 8.848086 3.031419 11.092073 1.401956 9.051522 27 C 7.923647 3.772247 9.741363 1.401714 7.697032 28 C 9.877318 4.413749 12.193213 2.423510 9.866020 29 C 9.055670 4.954800 10.973657 2.423491 8.635147 30 C 9.976535 5.219106 12.145580 2.801503 9.681266 31 C 11.199305 6.624802 13.414722 4.230702 10.752655 32 H 4.928902 4.214641 4.827462 5.685282 6.023752 33 H 3.209969 3.808732 6.128323 4.610675 3.867729 34 H 2.647307 4.569324 5.117019 6.005608 4.132810 35 H 6.379162 4.855177 5.742094 4.875788 6.502386 36 H 6.126884 5.779575 4.328571 6.383517 6.555510 37 H 6.988795 4.638183 5.938280 5.353291 7.576502 38 H 3.680184 5.649359 5.132897 5.589728 3.148863 39 H 4.686698 7.264705 3.374555 7.403912 4.290617 40 H 4.977126 8.498064 2.161358 9.968089 6.266644 41 H 5.762187 9.422129 2.143135 9.827702 5.533406 42 H 1.081279 6.921033 5.115355 8.175744 3.145668 43 H 7.592576 1.080552 9.807616 2.948252 8.455353 44 H 3.131122 8.473475 6.180151 8.485022 1.081269 45 H 9.019508 2.736429 11.338944 2.163181 9.450049 46 H 7.300120 4.031005 8.831042 2.144392 6.966560 47 H 10.741932 5.077025 13.186272 3.407542 10.790462 48 H 9.367839 5.896311 11.124342 3.407547 8.717636 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807105 6.131719 8.072743 7.510001 8.386002 33 H 5.703809 4.896873 6.796898 6.133204 6.987143 34 H 7.040954 6.451404 8.255425 7.757319 8.577440 35 H 6.207863 4.664882 7.145792 5.849077 6.997470 36 H 7.674465 6.346992 8.729953 7.584141 8.696133 37 H 6.505777 5.547731 7.602108 6.796646 7.734560 38 H 6.919728 5.225780 7.767021 6.298237 7.501591 39 H 8.792640 6.997612 9.675236 8.071276 9.359615 40 H 11.137686 10.219859 12.371583 11.549129 12.566167 41 H 11.208170 9.474963 12.139389 10.552941 11.846583 42 H 9.168341 8.474651 10.279013 9.663551 10.509771 43 H 2.925930 4.318186 4.261150 5.319276 5.301288 44 H 9.617375 8.113511 10.319559 8.928786 10.008065 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302528 3.269919 0.000000 34 H 9.937627 2.607887 1.781051 0.000000 35 H 8.238939 3.058901 4.231626 4.727256 0.000000 36 H 9.973945 2.502293 4.707789 4.531774 1.776983 37 H 9.043411 2.480502 4.849414 4.872997 1.774873 38 H 8.666326 4.031617 2.575998 3.457050 3.462727 39 H 10.507103 4.290946 4.522607 4.588535 3.514729 40 H 13.922610 4.492902 6.144048 4.650470 6.467533 41 H 12.990133 5.778977 6.599614 6.129392 5.550849 42 H 11.779468 4.885482 3.598457 2.547988 6.810832 43 H 6.636513 5.149126 4.649640 5.350335 5.912330 44 H 10.981522 6.956382 4.760066 5.184858 7.099869 45 H 4.581505 6.841123 5.911961 7.062801 6.674346 46 H 4.600254 5.557908 4.405759 5.942724 3.805760 47 H 2.671529 8.953388 7.688211 9.097351 8.165974 48 H 2.673887 8.037975 6.623093 8.282097 6.066554 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969681 4.804738 0.000000 39 H 3.118177 4.670084 2.432358 0.000000 40 H 4.977635 6.169030 6.054522 4.949560 0.000000 41 H 4.493119 6.262727 4.787555 2.503785 4.296846 42 H 6.390141 7.160930 4.508421 5.347939 4.604128 43 H 6.817052 5.601260 6.642722 8.325661 9.336507 44 H 7.238828 8.323603 3.674287 4.678564 7.084049 45 H 7.987614 6.718185 7.449215 9.299769 11.177811 46 H 5.511968 4.933193 4.312696 5.976718 9.459308 47 H 9.717392 8.516767 8.798556 10.733982 13.276859 48 H 7.828194 7.209774 6.383690 8.044739 11.889730 41 42 43 44 45 41 H 0.000000 42 H 6.216115 0.000000 43 H 10.467251 7.585159 0.000000 44 H 5.802064 4.162224 9.279737 0.000000 45 H 11.648119 9.216743 2.267003 10.098609 0.000000 46 H 8.453414 7.915393 4.784093 7.358596 4.293678 47 H 13.191749 11.096606 4.714172 11.250849 2.456484 48 H 10.495475 10.066001 6.340642 8.890990 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off 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 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735730271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. 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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2687. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1327 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2311 1783. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000133 -0.000000945 -0.000000648 2 9 0.000000095 -0.000000871 -0.000000359 3 9 0.000000041 0.000000124 -0.000000252 4 8 -0.000000066 0.000000430 0.000000128 5 7 -0.000000164 -0.000000432 0.000000799 6 7 0.000000115 0.000000020 -0.000000387 7 7 -0.000000110 0.000000069 0.000001111 8 7 -0.000000195 -0.000000438 0.000001503 9 7 -0.000000088 0.000001130 0.000000268 10 6 0.000000040 -0.000000034 -0.000000043 11 6 0.000000094 -0.000000146 -0.000000539 12 6 -0.000000028 -0.000000428 0.000000351 13 6 0.000000012 -0.000000004 -0.000000084 14 6 0.000000137 0.000000277 -0.000000914 15 6 0.000000079 -0.000000347 -0.000000475 16 6 0.000000044 -0.000000447 -0.000000144 17 6 -0.000000032 0.000000474 -0.000000028 18 6 0.000000047 -0.000000276 -0.000000399 19 6 0.000000094 -0.000000385 -0.000000271 20 6 -0.000000023 0.000000512 -0.000000050 21 6 -0.000000119 -0.000000704 0.000001136 22 6 0.000000142 -0.000000723 -0.000000507 23 6 0.000000014 0.000000090 -0.000000259 24 6 0.000000027 0.000000049 -0.000000224 25 6 -0.000000275 -0.000000074 0.000001517 26 6 -0.000000021 -0.000000228 -0.000000278 27 6 -0.000000069 0.000000548 0.000000008 28 6 0.000000010 0.000000054 0.000000019 29 6 -0.000000183 0.000000827 -0.000000020 30 6 -0.000000088 0.000000586 0.000000043 31 6 0.000000165 0.000000974 0.000000070 32 1 0.000000096 -0.000000466 -0.000000705 33 1 -0.000000042 -0.000000466 0.000000454 34 1 -0.000000014 -0.000000866 0.000000221 35 1 0.000000099 0.000000634 -0.000000751 36 1 0.000000123 0.000000430 -0.000000957 37 1 0.000000177 0.000000214 -0.000001280 38 1 -0.000000076 0.000000455 0.000000526 39 1 -0.000000046 0.000000799 0.000000108 40 1 0.000000080 -0.000000729 -0.000000406 41 1 -0.000000034 0.000000882 0.000000005 42 1 -0.000000119 -0.000001094 0.000000966 43 1 0.000000109 -0.000001037 -0.000000539 44 1 -0.000000276 0.000000261 0.000001792 45 1 0.000000095 -0.000000577 -0.000000449 46 1 -0.000000013 0.000000709 -0.000000042 47 1 0.000000077 -0.000000068 -0.000000181 48 1 -0.000000058 0.000001236 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001792 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000028 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 39 DE= -3.96D-11 DEPred=-2.88D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00138 0.00217 0.00297 0.00378 0.00533 Eigenvalues --- 0.00582 0.00960 0.01255 0.01494 0.01599 Eigenvalues --- 0.01808 0.01949 0.02002 0.02066 0.02076 Eigenvalues --- 0.02136 0.02143 0.02173 0.02175 0.02184 Eigenvalues --- 0.02206 0.02207 0.02212 0.02238 0.02247 Eigenvalues --- 0.02268 0.02276 0.02288 0.02333 0.02453 Eigenvalues --- 0.02481 0.02519 0.02717 0.02887 0.03910 Eigenvalues --- 0.04835 0.04908 0.05248 0.05566 0.05636 Eigenvalues --- 0.05716 0.05848 0.06029 0.06509 0.06591 Eigenvalues --- 0.07064 0.08226 0.08317 0.09368 0.12500 Eigenvalues --- 0.14726 0.15162 0.15517 0.15974 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16006 0.16011 Eigenvalues --- 0.16037 0.16068 0.16226 0.16915 0.17368 Eigenvalues --- 0.17790 0.18797 0.20616 0.22045 0.22309 Eigenvalues --- 0.22669 0.23094 0.23331 0.24011 0.24215 Eigenvalues --- 0.24546 0.24747 0.24902 0.24992 0.25076 Eigenvalues --- 0.25157 0.25523 0.25849 0.26698 0.26894 Eigenvalues --- 0.27846 0.28846 0.29351 0.31081 0.31173 Eigenvalues --- 0.32135 0.33101 0.33946 0.34471 0.34502 Eigenvalues --- 0.34511 0.34601 0.34782 0.35223 0.35327 Eigenvalues --- 0.35402 0.35415 0.35445 0.35516 0.35540 Eigenvalues --- 0.35592 0.35649 0.35854 0.35884 0.36047 Eigenvalues --- 0.36401 0.41335 0.42123 0.42491 0.42621 Eigenvalues --- 0.43018 0.44572 0.45041 0.45528 0.46475 Eigenvalues --- 0.46763 0.47424 0.47678 0.47741 0.48214 Eigenvalues --- 0.48884 0.49028 0.49650 0.51035 0.52277 Eigenvalues --- 0.53616 0.54054 0.56156 0.56828 0.61107 Eigenvalues --- 0.64156 0.67022 1.26718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-8.54105987D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.37952238D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 -0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 -0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 -0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 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0.00000 2.10837 A59 2.25213 0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 -0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 -0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 -0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 -0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 -0.00000 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3.13218 D84 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D85 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D86 -3.13413 0.00000 0.00000 0.00000 0.00000 -3.13412 D87 3.13798 0.00000 0.00000 -0.00000 -0.00000 3.13798 D88 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D89 -3.03444 0.00000 0.00000 0.00004 0.00004 -3.03441 D90 0.10802 0.00000 0.00000 0.00004 0.00004 0.10806 D91 0.11332 0.00000 0.00000 0.00004 0.00004 0.11336 D92 -3.02740 0.00000 0.00000 0.00004 0.00004 -3.02737 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 0.00168 0.00000 0.00000 -0.00000 -0.00000 0.00168 D95 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D96 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D97 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D98 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D100 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D101 -3.13561 -0.00000 0.00000 0.00000 0.00000 -3.13561 D102 0.01473 -0.00000 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0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.774783D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726700 2.571944 2 9 0 -3.562990 -1.071734 1.753727 3 9 0 -7.004180 -1.083841 -1.411520 4 8 0 -0.860874 0.258440 -1.269396 5 7 0 -2.103457 2.031834 0.710591 6 7 0 1.541897 -1.033025 0.241349 7 7 0 -1.798969 2.729506 -0.403076 8 7 0 -3.482910 3.731113 0.711415 9 7 0 8.620915 0.986187 -1.665608 10 6 0 -1.547674 -0.221123 -0.144931 11 6 0 -0.889166 -1.576757 0.259141 12 6 0 -1.407286 0.798723 1.007987 13 6 0 -3.027264 -0.455956 -0.471874 14 6 0 -0.801477 -2.524464 -0.938158 15 6 0 0.471843 -1.400751 0.874606 16 6 0 -3.961824 -0.867186 0.477989 17 6 0 -3.505980 -0.269876 -1.770083 18 6 0 2.641015 -0.979570 1.066901 19 6 0 -5.299323 -1.084677 0.194694 20 6 0 -4.839753 -0.476110 -2.105844 21 6 0 -3.110436 2.639871 1.357015 22 6 0 2.392182 -1.322854 2.372491 23 6 0 -5.716750 -0.880307 -1.111873 24 6 0 3.933579 -0.568407 0.501217 25 6 0 -2.655868 3.736683 -0.357982 26 6 0 5.117459 -0.612730 1.250845 27 6 0 3.990426 -0.117227 -0.824682 28 6 0 6.322813 -0.213610 0.698903 29 6 0 5.191545 0.283508 -1.386923 30 6 0 6.367427 0.238921 -0.627066 31 6 0 7.609989 0.650991 -1.200522 32 1 0 -1.538707 -2.019637 1.021265 33 1 0 -0.345905 1.022478 1.144180 34 1 0 -1.815384 0.405589 1.939303 35 1 0 -0.137765 -2.106981 -1.696566 36 1 0 -1.789393 -2.680578 -1.379108 37 1 0 -0.406953 -3.493544 -0.621785 38 1 0 -1.036871 1.216811 -1.329799 39 1 0 -2.794832 0.038115 -2.528389 40 1 0 -5.988627 -1.401967 0.967892 41 1 0 -5.200502 -0.328862 -3.117471 42 1 0 -3.527714 2.261424 2.279957 43 1 0 3.074640 -1.355114 3.209630 44 1 0 -2.674829 4.499371 -1.124200 45 1 0 5.104033 -0.969990 2.275510 46 1 0 3.073660 -0.085930 -1.403034 47 1 0 7.234567 -0.252440 1.285426 48 1 0 5.227030 0.633204 -2.413314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429024 0.000000 3 F 8.732543 4.675545 0.000000 4 O 4.610884 4.267325 6.289843 0.000000 5 N 5.067330 3.584760 6.182870 2.934159 0.000000 6 N 2.560374 5.324346 8.704596 3.118260 4.785620 7 N 5.929258 4.713066 6.530911 2.781493 1.348967 8 N 7.147328 4.915300 6.331665 4.781019 2.188708 9 N 9.349954 12.820859 15.763667 9.517927 11.034122 10 C 3.857814 2.896539 5.667626 1.402176 2.473181 11 C 2.833110 3.104541 6.358261 2.388551 3.834090 12 C 3.665460 2.949881 6.381480 2.403528 1.446949 13 C 5.007366 2.370545 4.134372 2.416537 2.905296 14 C 3.915883 4.120998 6.385373 2.803177 5.017307 15 C 1.749067 4.142582 7.824176 3.020894 4.294382 16 C 5.218509 1.352190 3.587912 3.733133 3.451369 17 C 6.245473 3.614341 3.609503 2.743427 3.663152 18 C 2.536987 6.242588 9.959078 4.387959 5.630766 19 C 6.522258 2.333582 2.342320 4.862854 4.493590 20 C 7.387964 4.108672 2.352906 4.131669 4.659336 21 C 5.947328 3.760079 6.057397 4.198783 1.342230 22 C 1.712244 5.992495 10.132496 5.132855 5.850351 23 C 7.481953 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617129 11.115701 5.177405 6.576541 25 C 7.068704 5.329452 6.576869 4.018812 2.086508 26 C 4.705983 8.707111 12.419512 6.546070 7.708905 27 C 4.969022 8.038244 11.052606 4.886104 6.641606 28 C 6.079707 9.978884 13.521092 7.463404 8.720331 29 C 6.287104 9.399056 12.272162 6.053612 7.789304 30 C 6.764803 10.295590 13.459753 7.256811 8.761263 31 C 8.190137 11.684640 14.718291 8.480233 9.995504 32 H 2.772007 2.352178 6.055208 3.300943 4.102424 33 H 3.282713 3.886761 7.436452 2.583466 2.072628 34 H 3.387936 2.295876 6.353741 3.350894 2.058493 35 H 4.374436 4.970757 6.948074 2.510095 5.175726 36 H 4.787457 3.943182 5.453863 3.084155 5.164524 37 H 3.825925 4.633443 7.067798 3.834427 5.931539 38 H 5.200575 4.596395 6.395972 0.976267 2.442347 39 H 6.451721 4.489805 4.497199 2.318145 3.865735 40 H 6.925034 2.571052 2.606559 5.835774 5.191507 41 H 8.343610 5.192482 2.594902 4.753175 5.460644 42 H 5.848575 3.374627 6.074835 4.870512 2.131697 43 H 2.448293 6.801330 11.091043 6.176852 6.673028 44 H 8.005507 6.333127 7.070933 4.614868 3.127565 45 H 4.438825 8.683312 12.657645 7.046667 7.962903 46 H 4.892589 7.414990 10.127131 3.951837 5.979538 47 H 6.782687 10.838717 14.515739 8.504369 9.630526 48 H 7.110079 9.876006 12.391705 6.205769 8.090178 6 7 8 9 10 6 N 0.000000 7 N 5.072801 0.000000 8 N 6.940221 2.254099 0.000000 9 N 7.604354 10.639884 12.636750 0.000000 10 C 3.217740 2.972541 4.483150 10.352307 0.000000 11 C 2.491190 4.450862 5.924994 10.035685 1.560337 12 C 3.555379 2.423311 3.604869 10.380177 1.545644 13 C 4.660358 3.414764 4.374853 11.797663 1.533371 14 C 3.017786 5.374523 7.003101 10.081435 2.547822 15 C 1.296632 4.883450 6.480952 8.863269 2.551358 16 C 5.511302 4.288404 4.629060 12.897881 2.575567 17 C 5.487196 3.711992 4.708108 12.192219 2.545282 18 C 1.375665 5.969216 7.734298 6.862216 4.425935 19 C 6.841575 5.211314 5.172832 14.195853 3.864704 20 C 6.822385 4.735162 5.242013 13.547019 3.840310 21 C 6.031508 2.196793 1.321494 12.226837 3.589339 22 C 2.312736 6.456867 7.925810 7.773997 4.803508 23 C 7.385289 5.374211 5.438714 14.469245 4.330207 24 C 2.450213 6.675034 8.575218 5.392867 5.530122 25 C 6.382049 1.323146 1.351902 11.680794 4.115545 26 C 3.739034 7.857670 9.650198 4.830780 6.820964 27 C 2.823190 6.465194 8.545178 4.833850 5.580628 28 C 4.872161 8.708596 10.569447 3.508803 7.915598 29 C 4.207667 7.471155 9.567402 3.511695 6.871265 30 C 5.065346 8.540680 10.536417 2.591367 7.943106 31 C 6.460390 9.668745 11.670264 1.162168 9.259463 32 H 3.327431 4.964962 6.078410 10.930334 2.143536 33 H 2.933256 2.723846 4.167109 9.396812 2.156988 34 H 4.027902 3.299636 3.917584 11.056619 2.192821 35 H 2.780317 5.274876 7.146447 9.288871 2.819907 36 H 4.054357 5.497430 6.953278 11.040913 2.762344 37 H 3.255330 6.380588 7.964585 10.132125 3.498197 38 H 3.765675 1.930766 4.058494 9.666374 1.931964 39 H 5.256045 3.571034 4.960647 11.487493 2.702495 40 H 7.574482 6.041676 5.717772 15.035868 4.728089 41 H 7.565545 5.319021 5.838998 13.959543 4.710706 42 H 6.380461 3.225883 2.149958 12.836779 3.995457 43 H 3.356148 7.313537 8.666733 7.746664 5.822783 44 H 7.088929 2.102278 2.147719 11.841850 4.951011 45 H 4.102511 8.277230 9.913746 5.632717 7.117903 46 H 2.438705 5.715690 7.875870 5.656007 4.791434 47 H 5.840026 9.661668 11.448253 3.487802 8.898015 48 H 4.837743 7.602645 9.758280 3.493153 7.195280 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074130 0.000000 15 C 1.504035 2.895964 3.866446 2.483987 0.000000 16 C 3.161110 3.095451 1.394543 3.839249 4.483236 17 C 3.559973 3.641990 1.396117 3.617955 4.908802 18 C 3.670325 4.422052 5.896727 4.272905 2.218035 19 C 4.437994 4.399613 2.449868 4.856641 5.819669 20 C 4.734102 4.806555 2.440365 4.676207 6.160447 21 C 4.890739 2.532265 3.596651 6.104872 5.421446 22 C 3.911260 4.560583 6.181611 4.754337 2.436683 23 C 5.066586 5.087674 2.796963 5.185878 6.520402 24 C 4.932974 5.536307 7.029430 5.321533 3.579920 25 C 5.633358 3.472238 4.210597 6.555709 6.139632 26 C 6.163795 6.680081 8.326396 6.593958 4.726974 27 C 5.207237 5.773469 7.034713 5.363768 4.112839 28 C 7.352836 7.802230 9.426208 7.666520 5.972774 29 C 6.568497 7.038865 8.302587 6.633432 5.497893 30 C 7.532608 7.964480 9.421633 7.689361 6.300909 31 C 8.906689 9.284966 10.719488 8.994727 7.711610 32 H 1.094934 2.821454 2.624950 2.153531 2.108754 33 H 2.799009 1.093227 3.462237 4.138173 2.571657 34 H 2.758718 1.090160 2.832788 4.230012 3.102878 35 H 2.161141 4.167662 3.546119 1.090867 2.735199 36 H 2.170873 4.236717 2.702655 1.093063 3.439531 37 H 2.163939 4.698977 4.014405 1.093096 2.718686 38 H 3.217230 2.403591 2.737855 3.769075 3.739953 39 H 3.742953 3.874243 2.127765 3.615122 4.931721 40 H 5.151445 5.082650 3.426008 5.639108 6.461144 41 H 5.616615 5.716585 3.426120 5.377870 7.018627 42 H 5.077133 2.872911 3.899638 6.379135 5.602053 43 H 4.946339 5.438190 7.182979 5.796189 3.496994 44 H 6.482404 4.455074 5.010489 7.271747 6.979127 45 H 6.352350 6.865293 8.598276 6.900660 4.858526 46 H 4.548558 5.164738 6.182658 4.602092 3.699440 47 H 8.294704 8.709968 10.413199 8.642015 6.871814 48 H 7.030917 7.466382 8.549201 6.963466 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630003 6.807179 0.000000 19 C 1.384363 2.782145 7.988790 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714430 4.289735 6.801744 4.473754 4.969031 22 C 6.646064 7.284091 1.372708 7.997423 8.548294 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901088 7.784276 1.469617 9.252403 9.152958 25 C 4.857980 4.332347 7.233969 5.526193 5.056876 26 C 9.115671 9.143701 2.510216 10.480818 10.508669 27 C 8.093064 7.557327 2.478433 9.395453 8.929851 28 C 10.307751 10.134310 3.778591 11.665635 11.512532 29 C 9.412022 8.723531 3.757901 10.697278 10.085674 30 C 10.446916 9.952363 4.270877 11.770313 11.326912 31 C 11.791061 11.168579 5.700055 13.099981 12.533397 32 H 2.737661 3.837115 4.307424 3.962272 4.801895 33 H 4.133947 4.488784 3.596645 5.466075 5.744832 34 H 2.891816 4.132059 4.747552 4.171616 5.127126 35 H 4.570472 3.837347 4.077919 5.591391 4.993590 36 H 3.384769 2.985133 5.338999 4.164536 3.833082 37 H 4.554600 4.616773 4.296724 5.514034 5.563907 38 H 4.020757 2.915577 4.908676 5.078329 4.234400 39 H 3.349589 1.084259 6.596228 3.866306 2.150506 40 H 2.152655 3.865446 8.640541 1.083350 3.409542 41 H 3.840761 2.165719 8.911890 3.398744 1.084071 42 H 3.636446 4.776063 7.073102 4.322420 5.333929 43 H 7.563846 8.323451 2.218187 8.904282 9.574160 44 H 5.746590 4.884024 7.942161 6.309441 5.514157 45 H 9.242912 9.538832 2.743590 10.610032 10.877457 46 H 7.324388 6.592437 2.662020 8.582371 7.954137 47 H 11.242289 11.166727 4.655877 12.608756 12.543523 48 H 9.749146 8.803111 4.626057 10.979842 10.132386 21 22 23 24 25 21 C 0.000000 22 C 6.856616 0.000000 23 C 5.027915 8.836934 0.000000 24 C 7.787399 2.539047 9.789187 0.000000 25 C 2.085868 7.650961 5.590522 7.917880 0.000000 26 C 8.848105 3.031420 11.092075 1.401956 9.051538 27 C 7.923613 3.772245 9.741357 1.401714 7.696990 28 C 9.877331 4.413749 12.193214 2.423510 9.866030 29 C 9.055636 4.954798 10.973651 2.423491 8.635105 30 C 9.976524 5.219105 12.145577 2.801503 9.681250 31 C 11.199293 6.624802 13.414719 4.230702 10.752636 32 H 4.928902 4.214642 4.827462 5.685282 6.023752 33 H 3.209968 3.808733 6.128323 4.610672 3.867729 34 H 2.647307 4.569330 5.117016 6.005608 4.132810 35 H 6.379164 4.855173 5.742096 4.875787 6.502388 36 H 6.126884 5.779574 4.328570 6.383518 6.555510 37 H 6.988795 4.638182 5.938278 5.353296 7.576503 38 H 3.680183 5.649358 5.132900 5.589722 3.148862 39 H 4.686695 7.264707 3.374555 7.403910 4.290615 40 H 4.977133 8.498065 2.161358 9.968088 6.266653 41 H 5.762185 9.422130 2.143135 9.827701 5.533407 42 H 1.081279 6.921039 5.115355 8.175741 3.145668 43 H 7.592579 1.080552 9.807618 2.948251 8.455352 44 H 3.131122 8.473473 6.180159 8.485011 1.081269 45 H 9.019548 2.736432 11.338948 2.163180 9.450086 46 H 7.300063 4.031003 8.831032 2.144392 6.966491 47 H 10.741959 5.077026 13.186276 3.407542 10.790487 48 H 9.367788 5.896309 11.124333 3.407547 8.717572 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807103 6.131721 8.072742 7.510003 8.386003 33 H 5.703826 4.896847 6.796910 6.133181 6.987138 34 H 7.040971 6.451386 8.255438 7.757303 8.577437 35 H 6.207850 4.664897 7.145781 5.849090 6.997472 36 H 7.674455 6.347005 8.729946 7.584152 8.696135 37 H 6.505764 5.547758 7.602100 6.796671 7.734568 38 H 6.919734 5.225755 7.767025 6.298213 7.501582 39 H 8.792642 6.997605 9.675238 8.071269 9.359612 40 H 11.137689 10.219852 12.371585 11.549122 12.566164 41 H 11.208171 9.474958 12.139390 10.552935 11.846581 42 H 9.168362 8.474621 10.279028 9.663521 10.509763 43 H 2.925932 4.318182 4.261151 5.319273 5.301286 44 H 9.617389 8.113465 10.319567 8.928739 10.008045 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871878 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302522 3.269916 0.000000 34 H 9.937624 2.607885 1.781051 0.000000 35 H 8.238941 3.058901 4.231627 4.727257 0.000000 36 H 9.973947 2.502294 4.707788 4.531772 1.776984 37 H 9.043421 2.480501 4.849414 4.872996 1.774874 38 H 8.666317 4.031617 2.575998 3.457049 3.462730 39 H 10.507099 4.290948 4.522607 4.588532 3.514736 40 H 13.922608 4.492900 6.144048 4.650468 6.467532 41 H 12.990130 5.778979 6.599614 6.129389 5.550854 42 H 11.779459 4.885483 3.598457 2.547988 6.810834 43 H 6.636511 5.149127 4.649641 5.350341 5.912327 44 H 10.981499 6.956383 4.760065 5.184858 7.099872 45 H 4.581506 6.841118 5.911993 7.062832 6.674323 46 H 4.600254 5.557912 4.405711 5.942690 3.805793 47 H 2.671529 8.953386 7.688233 9.097372 8.165959 48 H 2.673887 8.037979 6.623058 8.282070 6.066577 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969680 4.804740 0.000000 39 H 3.118180 4.670088 2.432359 0.000000 40 H 4.977632 6.169024 6.054525 4.949560 0.000000 41 H 4.493121 6.262729 4.787557 2.503785 4.296846 42 H 6.390141 7.160931 4.508420 5.347935 4.604134 43 H 6.817051 5.601260 6.642720 8.325662 9.336509 44 H 7.238829 8.323604 3.674286 4.678563 7.084059 45 H 7.987595 6.718155 7.449232 9.299774 11.177816 46 H 5.511993 4.933240 4.312652 5.976706 9.459297 47 H 9.717379 8.516750 8.798567 10.733986 13.276863 48 H 7.828214 7.209812 6.383656 8.044727 11.889720 41 42 43 44 45 41 H 0.000000 42 H 6.216111 0.000000 43 H 10.467253 7.585165 0.000000 44 H 5.802068 4.162224 9.279735 0.000000 45 H 11.648122 9.216785 2.267010 10.098645 0.000000 46 H 8.453406 7.915342 4.784088 7.358523 4.293677 47 H 13.191751 11.096635 4.714174 11.250873 2.456485 48 H 10.495467 10.065955 6.340638 8.890919 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757729 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1736391505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1448 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1448 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000178 -0.000000940 -0.000000587 2 9 0.000000109 -0.000000893 -0.000000222 3 9 0.000000044 0.000000129 -0.000000264 4 8 -0.000000073 0.000000427 0.000000197 5 7 -0.000000162 -0.000000296 0.000000909 6 7 0.000000031 -0.000000041 -0.000000413 7 7 -0.000000194 0.000000021 0.000001025 8 7 -0.000000253 -0.000000583 0.000001626 9 7 -0.000000113 0.000001134 0.000000282 10 6 -0.000000024 -0.000000072 -0.000000069 11 6 0.000000083 -0.000000155 -0.000000607 12 6 -0.000000025 -0.000000527 0.000000379 13 6 0.000000043 0.000000009 -0.000000023 14 6 0.000000123 0.000000375 -0.000000884 15 6 0.000000060 -0.000000307 -0.000000536 16 6 0.000000052 -0.000000377 -0.000000400 17 6 0.000000001 0.000000456 0.000000031 18 6 0.000000123 -0.000000210 -0.000000373 19 6 0.000000004 -0.000000389 -0.000000339 20 6 -0.000000002 0.000000517 -0.000000074 21 6 -0.000000195 -0.000000656 0.000001106 22 6 0.000000068 -0.000000810 -0.000000496 23 6 0.000000029 0.000000071 -0.000000114 24 6 0.000000046 0.000000036 -0.000000262 25 6 -0.000000107 -0.000000021 0.000001460 26 6 0.000000024 -0.000000174 -0.000000307 27 6 0.000000027 0.000000524 -0.000000020 28 6 0.000000059 0.000000159 -0.000000272 29 6 0.000000047 0.000000827 0.000000074 30 6 -0.000000073 0.000000597 0.000000064 31 6 -0.000000112 0.000000867 0.000000196 32 1 0.000000135 -0.000000508 -0.000000694 33 1 -0.000000046 -0.000000448 0.000000431 34 1 0.000000013 -0.000000833 0.000000232 35 1 0.000000082 0.000000617 -0.000000755 36 1 0.000000130 0.000000413 -0.000000960 37 1 0.000000200 0.000000195 -0.000001289 38 1 -0.000000085 0.000000456 0.000000498 39 1 -0.000000061 0.000000792 0.000000082 40 1 0.000000104 -0.000000714 -0.000000407 41 1 -0.000000033 0.000000883 -0.000000006 42 1 -0.000000061 -0.000001078 0.000000914 43 1 0.000000125 -0.000001048 -0.000000512 44 1 -0.000000297 0.000000286 0.000001785 45 1 0.000000088 -0.000000562 -0.000000391 46 1 -0.000000038 0.000000705 -0.000000060 47 1 0.000000004 -0.000000058 -0.000000179 48 1 -0.000000080 0.000001207 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001785 RMS 0.000000508 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 0.000000027 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 20 40 DE= 1.59D-11 DEPred=-4.77D-12 R=-3.33D+00 Trust test=-3.33D+00 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00160 0.00203 0.00306 0.00376 0.00535 Eigenvalues --- 0.00579 0.00957 0.01251 0.01496 0.01612 Eigenvalues --- 0.01806 0.01949 0.02007 0.02064 0.02076 Eigenvalues --- 0.02136 0.02144 0.02173 0.02175 0.02184 Eigenvalues --- 0.02207 0.02207 0.02211 0.02238 0.02248 Eigenvalues --- 0.02268 0.02276 0.02288 0.02347 0.02455 Eigenvalues --- 0.02485 0.02519 0.02730 0.02892 0.03911 Eigenvalues --- 0.04849 0.04909 0.05279 0.05570 0.05636 Eigenvalues --- 0.05717 0.05870 0.06024 0.06516 0.06588 Eigenvalues --- 0.07088 0.08213 0.08318 0.09371 0.12520 Eigenvalues --- 0.14777 0.15130 0.15438 0.15973 0.15997 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16012 Eigenvalues --- 0.16036 0.16063 0.16219 0.16898 0.17280 Eigenvalues --- 0.17816 0.18786 0.20744 0.22040 0.22304 Eigenvalues --- 0.22654 0.23089 0.23315 0.24019 0.24197 Eigenvalues --- 0.24545 0.24735 0.24895 0.24999 0.25081 Eigenvalues --- 0.25217 0.25515 0.25855 0.26708 0.26922 Eigenvalues --- 0.27844 0.28861 0.29373 0.31081 0.31220 Eigenvalues --- 0.32122 0.33093 0.33929 0.34468 0.34504 Eigenvalues --- 0.34517 0.34598 0.34783 0.35188 0.35324 Eigenvalues --- 0.35404 0.35418 0.35450 0.35506 0.35542 Eigenvalues --- 0.35590 0.35628 0.35853 0.35899 0.36056 Eigenvalues --- 0.36390 0.41327 0.42202 0.42494 0.42643 Eigenvalues --- 0.43023 0.44561 0.45078 0.45539 0.46470 Eigenvalues --- 0.46759 0.47367 0.47624 0.47756 0.47902 Eigenvalues --- 0.48616 0.48933 0.49675 0.51014 0.52292 Eigenvalues --- 0.53632 0.54107 0.56144 0.56828 0.61086 Eigenvalues --- 0.64143 0.67058 1.26713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.08597768D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60095968D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 -0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 -0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 0.00000 0.00000 0.00000 0.00000 1.94473 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 -0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 -0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92267 0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 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2.10118 A77 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 -0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D3 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 -0.00000 0.00000 0.00000 0.00000 3.13228 D5 -2.79238 0.00000 0.00000 -0.00000 -0.00000 -2.79238 D6 -0.71241 -0.00000 0.00000 -0.00000 -0.00000 -0.71241 D7 1.41114 -0.00000 0.00000 -0.00000 -0.00000 1.41114 D8 3.10118 0.00000 0.00000 -0.00000 -0.00000 3.10118 D9 0.00207 0.00000 0.00000 0.00000 0.00000 0.00208 D10 -0.99656 0.00000 0.00000 0.00000 0.00000 -0.99656 D11 1.08634 0.00000 0.00000 -0.00000 -0.00000 1.08634 D12 -3.13353 -0.00000 0.00000 -0.00000 -0.00000 -3.13353 D13 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09241 D14 -2.10787 0.00000 0.00000 -0.00000 -0.00000 -2.10787 D15 -0.04456 -0.00000 0.00000 -0.00000 -0.00000 -0.04456 D16 -0.00742 -0.00000 0.00000 -0.00000 -0.00000 -0.00742 D17 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D18 -3.10075 -0.00000 0.00000 0.00000 0.00000 -3.10075 D19 0.04737 0.00000 0.00000 0.00000 0.00000 0.04737 D20 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D21 -3.12563 -0.00000 0.00000 -0.00000 -0.00000 -3.12564 D22 0.00253 0.00000 0.00000 0.00000 0.00000 0.00253 D23 -3.13361 0.00000 0.00000 -0.00000 -0.00000 -3.13361 D24 0.00391 -0.00000 0.00000 -0.00000 -0.00000 0.00391 D25 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 D26 0.00908 -0.00000 0.00000 0.00000 0.00000 0.00908 D27 -3.13935 -0.00000 0.00000 -0.00000 -0.00000 -3.13935 D28 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D29 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D30 -0.90346 0.00000 0.00000 0.00000 0.00000 -0.90346 D31 1.25886 0.00000 0.00000 0.00000 0.00000 1.25886 D32 -2.97454 -0.00000 0.00000 0.00000 0.00000 -2.97454 D33 -2.97405 0.00000 0.00000 0.00000 0.00000 -2.97405 D34 -0.81172 0.00000 0.00000 0.00000 0.00000 -0.81172 D35 1.23806 0.00000 0.00000 0.00000 0.00000 1.23806 D36 1.19296 0.00000 0.00000 0.00000 0.00000 1.19296 D37 -2.92790 0.00000 0.00000 0.00000 0.00000 -2.92790 D38 -0.87812 -0.00000 0.00000 0.00000 0.00000 -0.87812 D39 1.17325 0.00000 0.00000 0.00000 0.00000 1.17325 D40 -0.91099 0.00000 0.00000 0.00000 0.00000 -0.91099 D41 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D42 -3.05882 -0.00000 0.00000 0.00000 0.00000 -3.05882 D43 1.14012 -0.00000 0.00000 0.00000 0.00000 1.14012 D44 -0.96048 -0.00000 0.00000 0.00000 0.00000 -0.96048 D45 -0.95436 0.00000 0.00000 0.00000 0.00000 -0.95436 D46 -3.03860 0.00000 0.00000 0.00000 0.00000 -3.03860 D47 1.14398 0.00000 0.00000 0.00000 0.00000 1.14398 D48 -3.08297 0.00000 0.00000 0.00000 0.00000 -3.08297 D49 0.06581 0.00000 0.00000 0.00000 0.00000 0.06581 D50 1.14053 0.00000 0.00000 0.00000 0.00000 1.14054 D51 -1.99387 -0.00000 0.00000 0.00000 0.00000 -1.99387 D52 -0.97178 0.00000 0.00000 0.00000 0.00000 -0.97178 D53 2.17700 0.00000 0.00000 0.00000 0.00000 2.17700 D54 1.12402 -0.00000 0.00000 -0.00000 -0.00000 1.12402 D55 -0.97686 -0.00000 0.00000 -0.00000 -0.00000 -0.97686 D56 -3.06856 -0.00000 0.00000 -0.00000 -0.00000 -3.06857 D57 -1.06571 0.00000 0.00000 -0.00000 -0.00000 -1.06571 D58 3.11659 0.00000 0.00000 -0.00000 -0.00000 3.11659 D59 1.02489 0.00000 0.00000 -0.00000 -0.00000 1.02488 D60 -3.11801 0.00000 0.00000 -0.00000 -0.00000 -3.11801 D61 1.06429 0.00000 0.00000 -0.00000 -0.00000 1.06428 D62 -1.02742 0.00000 0.00000 -0.00000 -0.00000 -1.02742 D63 1.93175 -0.00000 0.00000 -0.00001 -0.00001 1.93174 D64 -1.23353 -0.00000 0.00000 -0.00001 -0.00001 -1.23354 D65 -2.17804 -0.00000 0.00000 -0.00001 -0.00001 -2.17805 D66 0.93987 0.00000 0.00000 -0.00001 -0.00001 0.93986 D67 -0.10689 -0.00000 0.00000 -0.00001 -0.00001 -0.10690 D68 3.01102 0.00000 0.00000 -0.00001 -0.00001 3.01101 D69 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00175 D70 -3.13958 -0.00000 0.00000 0.00000 0.00000 -3.13958 D71 3.13644 0.00000 0.00000 -0.00000 -0.00000 3.13644 D72 -0.00489 -0.00000 0.00000 -0.00000 -0.00000 -0.00489 D73 3.13869 0.00000 0.00000 -0.00000 -0.00000 3.13869 D74 0.00604 0.00000 0.00000 -0.00000 -0.00000 0.00604 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12884 0.00000 0.00000 0.00000 0.00000 -3.12884 D77 -3.13908 -0.00000 0.00000 0.00000 0.00000 -3.13908 D78 0.00275 -0.00000 0.00000 0.00000 0.00000 0.00275 D79 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D80 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 D81 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D82 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D83 3.13218 0.00000 0.00000 0.00000 0.00000 3.13218 D84 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D85 0.00233 -0.00000 0.00000 -0.00000 -0.00000 0.00233 D86 -3.13412 0.00000 0.00000 -0.00000 -0.00000 -3.13412 D87 3.13798 -0.00000 0.00000 0.00000 0.00000 3.13798 D88 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D89 -3.03441 -0.00000 0.00000 -0.00003 -0.00003 -3.03444 D90 0.10806 -0.00000 0.00000 -0.00003 -0.00003 0.10803 D91 0.11336 -0.00000 0.00000 -0.00003 -0.00003 0.11332 D92 -3.02737 -0.00000 0.00000 -0.00003 -0.00003 -3.02740 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 0.00168 0.00000 0.00000 0.00000 0.00000 0.00168 D95 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D96 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D97 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D98 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D99 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D100 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D101 -3.13561 0.00000 0.00000 -0.00000 -0.00000 -3.13561 D102 0.01473 -0.00000 0.00000 -0.00000 -0.00000 0.01473 D103 0.00511 0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13048 0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D124 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.210694D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726690 2.571942 2 9 0 -3.562990 -1.071740 1.753723 3 9 0 -7.004178 -1.083841 -1.411526 4 8 0 -0.860875 0.258452 -1.269392 5 7 0 -2.103464 2.031832 0.710603 6 7 0 1.541900 -1.033026 0.241345 7 7 0 -1.798980 2.729510 -0.403060 8 7 0 -3.482924 3.731106 0.711435 9 7 0 8.620924 0.986163 -1.665614 10 6 0 -1.547675 -0.221119 -0.144930 11 6 0 -0.889164 -1.576754 0.259134 12 6 0 -1.407289 0.798722 1.007993 13 6 0 -3.027264 -0.455953 -0.471875 14 6 0 -0.801473 -2.524453 -0.938170 15 6 0 0.471844 -1.400749 0.874601 16 6 0 -3.961824 -0.867187 0.477985 17 6 0 -3.505979 -0.269868 -1.770084 18 6 0 2.641017 -0.979567 1.066898 19 6 0 -5.299323 -1.084680 0.194689 20 6 0 -4.839752 -0.476103 -2.105846 21 6 0 -3.110446 2.639862 1.357031 22 6 0 2.392180 -1.322846 2.372489 23 6 0 -5.716749 -0.880305 -1.111877 24 6 0 3.933581 -0.568408 0.501215 25 6 0 -2.655883 3.736683 -0.357962 26 6 0 5.117455 -0.612693 1.250857 27 6 0 3.990438 -0.117270 -0.824697 28 6 0 6.322810 -0.213580 0.698913 29 6 0 5.191559 0.283458 -1.386939 30 6 0 6.367433 0.238908 -0.627070 31 6 0 7.609997 0.650971 -1.200527 32 1 0 -1.538705 -2.019640 1.021256 33 1 0 -0.345908 1.022480 1.144185 34 1 0 -1.815384 0.405583 1.939308 35 1 0 -0.137763 -2.106963 -1.696577 36 1 0 -1.789389 -2.680569 -1.379120 37 1 0 -0.406944 -3.493534 -0.621803 38 1 0 -1.036875 1.216822 -1.329791 39 1 0 -2.794831 0.038127 -2.528388 40 1 0 -5.988626 -1.401974 0.967885 41 1 0 -5.200500 -0.328852 -3.117473 42 1 0 -3.527722 2.261408 2.279971 43 1 0 3.074637 -1.355106 3.209630 44 1 0 -2.674847 4.499375 -1.124176 45 1 0 5.104022 -0.969917 2.275535 46 1 0 3.073678 -0.086000 -1.403060 47 1 0 7.234558 -0.252380 1.285448 48 1 0 5.227050 0.633121 -2.413342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429020 0.000000 3 F 8.732541 4.675546 0.000000 4 O 4.610878 4.267325 6.289843 0.000000 5 N 5.067318 3.584756 6.182868 2.934159 0.000000 6 N 2.560374 5.324349 8.704598 3.118264 4.785628 7 N 5.929248 4.713062 6.530907 2.781493 1.348967 8 N 7.147316 4.915293 6.331659 4.781019 2.188708 9 N 9.349954 12.820865 15.763670 9.517934 11.034144 10 C 3.857808 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104542 6.358260 2.388550 3.834090 12 C 3.665449 2.949880 6.381480 2.403528 1.446949 13 C 5.007361 2.370545 4.134373 2.416537 2.905294 14 C 3.915889 4.121000 6.385373 2.803176 5.017307 15 C 1.749068 4.142583 7.824176 3.020893 4.294382 16 C 5.218505 1.352190 3.587912 3.733132 3.451366 17 C 6.245469 3.614341 3.609503 2.743427 3.663152 18 C 2.536987 6.242589 9.959079 4.387959 5.630769 19 C 6.522255 2.333582 2.342320 4.862854 4.493587 20 C 7.387960 4.108671 2.352906 4.131669 4.659335 21 C 5.947315 3.760073 6.057393 4.198783 1.342230 22 C 1.712244 5.992493 10.132494 5.132852 5.850345 23 C 7.481950 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617132 11.115702 5.177409 6.576550 25 C 7.068693 5.329446 6.576863 4.018813 2.086508 26 C 4.705983 8.707108 12.419511 6.546066 7.708895 27 C 4.969022 8.038255 11.052611 4.886119 6.641643 28 C 6.079708 9.978883 13.521092 7.463402 8.720327 29 C 6.287105 9.399066 12.272168 6.053627 7.789342 30 C 6.764804 10.295595 13.459756 7.256818 8.761281 31 C 8.190138 11.684646 14.718295 8.480241 9.995524 32 H 2.772008 2.352181 6.055209 3.300943 4.102425 33 H 3.282703 3.886761 7.436452 2.583464 2.072628 34 H 3.387923 2.295877 6.353743 3.350894 2.058493 35 H 4.374442 4.970758 6.948071 2.510093 5.175725 36 H 4.787461 3.943183 5.453863 3.084156 5.164525 37 H 3.825934 4.633448 7.067799 3.834426 5.931540 38 H 5.200569 4.596394 6.395971 0.976267 2.442348 39 H 6.451717 4.489805 4.497199 2.318146 3.865736 40 H 6.925031 2.571051 2.606560 5.835774 5.191503 41 H 8.343606 5.192482 2.594902 4.753175 5.460644 42 H 5.848561 3.374620 6.074832 4.870512 2.131696 43 H 2.448292 6.801327 11.091041 6.176849 6.673021 44 H 8.005497 6.333122 7.070925 4.614869 3.127565 45 H 4.438825 8.683303 12.657643 7.046658 7.962874 46 H 4.892590 7.415007 10.127139 3.951863 5.979597 47 H 6.782687 10.838712 14.515737 8.504364 9.630510 48 H 7.110080 9.876021 12.391713 6.205790 8.090232 6 7 8 9 10 6 N 0.000000 7 N 5.072811 0.000000 8 N 6.940230 2.254099 0.000000 9 N 7.604353 10.639910 12.636780 0.000000 10 C 3.217744 2.972540 4.483149 10.352314 0.000000 11 C 2.491190 4.450863 5.924993 10.035684 1.560337 12 C 3.555386 2.423311 3.604869 10.380191 1.545644 13 C 4.660360 3.414761 4.374849 11.797669 1.533370 14 C 3.017782 5.374523 7.003099 10.081427 2.547822 15 C 1.296631 4.883451 6.480953 8.863269 2.551358 16 C 5.511305 4.288400 4.629054 12.897886 2.575567 17 C 5.487198 3.711990 4.708106 12.192223 2.545281 18 C 1.375665 5.969221 7.734303 6.862216 4.425936 19 C 6.841577 5.211310 5.172825 14.195858 3.864704 20 C 6.822386 4.735159 5.242009 13.547022 3.840310 21 C 6.031516 2.196794 1.321494 12.226862 3.589338 22 C 2.312736 6.456863 7.925804 7.773999 4.803504 23 C 7.385290 5.374207 5.438708 14.469249 4.330206 24 C 2.450213 6.675045 8.575230 5.392867 5.530125 25 C 6.382059 1.323146 1.351902 11.680825 4.115544 26 C 3.739036 7.857661 9.650186 4.830780 6.820961 27 C 2.823188 6.465237 8.545223 4.833850 5.580642 28 C 4.872162 8.708593 10.569443 3.508803 7.915596 29 C 4.207665 7.471199 9.567450 3.511695 6.871278 30 C 5.065346 8.540701 10.536441 2.591367 7.943112 31 C 6.460390 9.668770 11.670292 1.162167 9.259469 32 H 3.327431 4.964962 6.078409 10.930333 2.143536 33 H 2.933265 2.723846 4.167109 9.396827 2.156988 34 H 4.027907 3.299636 3.917584 11.056630 2.192822 35 H 2.780315 5.274874 7.146445 9.288864 2.819906 36 H 4.054354 5.497431 6.953277 11.040907 2.762345 37 H 3.255321 6.380587 7.964584 10.132108 3.498197 38 H 3.765682 1.930766 4.058495 9.666388 1.931965 39 H 5.256047 3.571034 4.960647 11.487498 2.702495 40 H 7.574484 6.041671 5.717763 15.035873 4.728089 41 H 7.565545 5.319018 5.838995 13.959546 4.710706 42 H 6.380467 3.225883 2.149958 12.836802 3.995456 43 H 3.356148 7.313532 8.666726 7.746666 5.822779 44 H 7.088940 2.102278 2.147719 11.841886 4.951010 45 H 4.102515 8.277202 9.913711 5.632716 7.117895 46 H 2.438702 5.715758 7.875939 5.656006 4.791456 47 H 5.840027 9.661653 11.448235 3.487802 8.898010 48 H 4.837741 7.602708 9.758350 3.493152 7.195299 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074129 0.000000 15 C 1.504035 2.895964 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839250 4.483236 17 C 3.559972 3.641991 1.396117 3.617953 4.908801 18 C 3.670325 4.422054 5.896728 4.272904 2.218035 19 C 4.437994 4.399613 2.449868 4.856641 5.819669 20 C 4.734101 4.806556 2.440365 4.676206 6.160446 21 C 4.890738 2.532265 3.596648 6.104871 5.421446 22 C 3.911260 4.560577 6.181608 4.754339 2.436683 23 C 5.066585 5.087674 2.796963 5.185878 6.520402 24 C 4.932974 5.536313 7.029432 5.321530 3.579921 25 C 5.633358 3.472238 4.210593 6.555708 6.139633 26 C 6.163797 6.680072 8.326393 6.593965 4.726976 27 C 5.207235 5.773496 7.034723 5.363750 4.112838 28 C 7.352837 7.802225 9.426207 7.666524 5.972775 29 C 6.568495 7.038891 8.302597 6.633415 5.497892 30 C 7.532608 7.964492 9.421638 7.689354 6.300909 31 C 8.906688 9.284979 10.719493 8.994720 7.711610 32 H 1.094934 2.821456 2.624951 2.153531 2.108754 33 H 2.799011 1.093227 3.462237 4.138173 2.571659 34 H 2.758719 1.090160 2.832790 4.230013 3.102878 35 H 2.161141 4.167662 3.546117 1.090867 2.735200 36 H 2.170873 4.236718 2.702656 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718685 38 H 3.217230 2.403591 2.737854 3.769074 3.739954 39 H 3.742952 3.874245 2.127766 3.615119 4.931721 40 H 5.151446 5.082649 3.426008 5.639110 6.461144 41 H 5.616614 5.716585 3.426120 5.377868 7.018626 42 H 5.077131 2.872910 3.899636 6.379132 5.602052 43 H 4.946339 5.438183 7.182976 5.796192 3.496994 44 H 6.482404 4.455074 5.010486 7.271746 6.979129 45 H 6.352354 6.865269 8.598269 6.900678 4.858529 46 H 4.548554 5.164782 6.182674 4.602062 3.699438 47 H 8.294706 8.709955 10.413195 8.642025 6.871815 48 H 7.030914 7.466419 8.549215 6.963441 6.128554 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630004 6.807180 0.000000 19 C 1.384363 2.782145 7.988791 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714425 4.289734 6.801747 4.473748 4.969029 22 C 6.646061 7.284089 1.372708 7.997421 8.548292 23 C 2.368036 2.386078 8.637659 1.386769 1.385813 24 C 7.901091 7.784278 1.469617 9.252406 9.152959 25 C 4.857974 4.332345 7.233974 5.526187 5.056872 26 C 9.115668 9.143699 2.510216 10.480817 10.508667 27 C 8.093073 7.557335 2.478433 9.395461 8.929857 28 C 10.307750 10.134309 3.778592 11.665635 11.512532 29 C 9.412032 8.723539 3.757901 10.697287 10.085681 30 C 10.446921 9.952367 4.270877 11.770317 11.326916 31 C 11.791066 11.168584 5.700056 13.099986 12.533401 32 H 2.737663 3.837114 4.307425 3.962273 4.801894 33 H 4.133947 4.488783 3.596649 5.466075 5.744831 34 H 2.891818 4.132061 4.747552 4.171619 5.127128 35 H 4.570471 3.837343 4.077921 5.591390 4.993586 36 H 3.384770 2.985132 5.338999 4.164537 3.833082 37 H 4.554603 4.616772 4.296721 5.514037 5.563907 38 H 4.020756 2.915576 4.908679 5.078328 4.234399 39 H 3.349589 1.084259 6.596228 3.866306 2.150505 40 H 2.152655 3.865446 8.640542 1.083350 3.409542 41 H 3.840760 2.165719 8.911890 3.398744 1.084071 42 H 3.636441 4.776063 7.073104 4.322415 5.333927 43 H 7.563843 8.323448 2.218187 8.904279 9.574157 44 H 5.746584 4.884021 7.942167 6.309433 5.514152 45 H 9.242906 9.538827 2.743591 10.610027 10.877454 46 H 7.324402 6.592450 2.662020 8.582383 7.954147 47 H 11.242285 11.166724 4.655877 12.608753 12.543520 48 H 9.749160 8.803123 4.626057 10.979854 10.132395 21 22 23 24 25 21 C 0.000000 22 C 6.856610 0.000000 23 C 5.027911 8.836932 0.000000 24 C 7.787409 2.539048 9.789189 0.000000 25 C 2.085868 7.650956 5.590516 7.917893 0.000000 26 C 8.848093 3.031419 11.092074 1.401956 9.051528 27 C 7.923653 3.772247 9.741364 1.401714 7.697037 28 C 9.877326 4.413750 12.193214 2.423510 9.866027 29 C 9.055678 4.954800 10.973658 2.423491 8.635155 30 C 9.976544 5.219107 12.145581 2.801503 9.681275 31 C 11.199316 6.624803 13.414723 4.230702 10.752665 32 H 4.928902 4.214642 4.827462 5.685282 6.023752 33 H 3.209969 3.808728 6.128322 4.610679 3.867729 34 H 2.647307 4.569322 5.117018 6.005612 4.132810 35 H 6.379162 4.855178 5.742094 4.875786 6.502386 36 H 6.126883 5.779576 4.328571 6.383516 6.555510 37 H 6.988795 4.638186 5.938279 5.353288 7.576502 38 H 3.680184 5.649355 5.132899 5.589728 3.148863 39 H 4.686695 7.264704 3.374555 7.403912 4.290615 40 H 4.977127 8.498063 2.161358 9.968090 6.266646 41 H 5.762184 9.422128 2.143135 9.827702 5.533404 42 H 1.081279 6.921031 5.115352 8.175749 3.145668 43 H 7.592572 1.080552 9.807615 2.948252 8.455346 44 H 3.131122 8.473470 6.180152 8.485025 1.081269 45 H 9.019515 2.736430 11.338945 2.163181 9.450053 46 H 7.300124 4.031005 8.831042 2.144392 6.966563 47 H 10.741942 5.077026 13.186273 3.407542 10.790470 48 H 9.367847 5.896311 11.124343 3.407547 8.717644 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807105 6.131719 8.072743 7.510001 8.386002 33 H 5.703815 4.896879 6.796905 6.133211 6.987151 34 H 7.040960 6.451409 8.255432 7.757325 8.577446 35 H 6.207861 4.664879 7.145788 5.849074 6.997467 36 H 7.674463 6.346990 8.729951 7.584138 8.696130 37 H 6.505773 5.547728 7.602104 6.796641 7.734555 38 H 6.919729 5.225782 7.767023 6.298239 7.501594 39 H 8.792641 6.997613 9.675237 8.071277 9.359616 40 H 11.137687 10.219860 12.371584 11.549130 12.566168 41 H 11.208170 9.474963 12.139389 10.552941 11.846584 42 H 9.168349 8.474656 10.279022 9.663559 10.509780 43 H 2.925931 4.318185 4.261151 5.319276 5.301288 44 H 9.617380 8.113515 10.319566 8.928793 10.008073 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302536 3.269919 0.000000 34 H 9.937635 2.607888 1.781051 0.000000 35 H 8.238935 3.058901 4.231627 4.727257 0.000000 36 H 9.973942 2.502293 4.707789 4.531774 1.776983 37 H 9.043405 2.480502 4.849415 4.872998 1.774873 38 H 8.666330 4.031618 2.575997 3.457050 3.462728 39 H 10.507104 4.290947 4.522607 4.588534 3.514730 40 H 13.922612 4.492901 6.144048 4.650470 6.467531 41 H 12.990133 5.778978 6.599613 6.129391 5.550849 42 H 11.779480 4.885482 3.598457 2.547987 6.810831 43 H 6.636514 5.149127 4.649635 5.350332 5.912332 44 H 10.981532 6.956383 4.760065 5.184858 7.099869 45 H 4.581505 6.841123 5.911966 7.062807 6.674344 46 H 4.600254 5.557908 4.405764 5.942727 3.805759 47 H 2.671529 8.953388 7.688218 9.097358 8.165971 48 H 2.673887 8.037975 6.623101 8.282103 6.066551 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969681 4.804739 0.000000 39 H 3.118179 4.670085 2.432359 0.000000 40 H 4.977633 6.169028 6.054523 4.949560 0.000000 41 H 4.493120 6.262728 4.787556 2.503785 4.296846 42 H 6.390140 7.160929 4.508421 5.347936 4.604127 43 H 6.817053 5.601264 6.642716 8.325659 9.336506 44 H 7.238828 8.323603 3.674287 4.678562 7.084051 45 H 7.987612 6.718181 7.449216 9.299769 11.177811 46 H 5.511967 4.933191 4.312697 5.976719 9.459309 47 H 9.717389 8.516762 8.798559 10.733983 13.276860 48 H 7.828191 7.209770 6.383694 8.044740 11.889731 41 42 43 44 45 41 H 0.000000 42 H 6.216110 0.000000 43 H 10.467249 7.585155 0.000000 44 H 5.802063 4.162224 9.279730 0.000000 45 H 11.648119 9.216750 2.267005 10.098614 0.000000 46 H 8.453414 7.915397 4.784092 7.358599 4.293678 47 H 13.191749 11.096616 4.714173 11.250857 2.456484 48 H 10.495475 10.066009 6.340642 8.890998 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757734 0.0628112 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735737242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2158. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1619 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2158. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2256 2094. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000060 -0.000000952 -0.000000740 2 9 0.000000056 -0.000000864 -0.000000406 3 9 0.000000076 0.000000129 -0.000000227 4 8 -0.000000023 0.000000423 0.000000077 5 7 0.000000010 -0.000000507 0.000000682 6 7 0.000000088 0.000000089 -0.000000351 7 7 -0.000000220 0.000000070 0.000001243 8 7 -0.000000251 -0.000000269 0.000001398 9 7 0.000000006 0.000001155 0.000000245 10 6 0.000000084 0.000000026 0.000000051 11 6 0.000000109 -0.000000133 -0.000000468 12 6 -0.000000066 -0.000000332 0.000000399 13 6 -0.000000007 -0.000000012 -0.000000248 14 6 0.000000167 0.000000206 -0.000000989 15 6 0.000000109 -0.000000378 -0.000000383 16 6 -0.000000033 -0.000000494 0.000000021 17 6 -0.000000051 0.000000471 -0.000000067 18 6 -0.000000029 -0.000000352 -0.000000433 19 6 0.000000209 -0.000000377 -0.000000155 20 6 -0.000000040 0.000000505 -0.000000028 21 6 -0.000000010 -0.000000853 0.000001137 22 6 0.000000204 -0.000000717 -0.000000491 23 6 -0.000000045 0.000000120 -0.000000435 24 6 0.000000060 0.000000052 -0.000000219 25 6 -0.000000269 -0.000000083 0.000001526 26 6 0.000000133 -0.000000202 -0.000000246 27 6 -0.000000015 0.000000616 -0.000000211 28 6 -0.000000009 0.000000055 -0.000000063 29 6 -0.000000065 0.000000826 0.000000112 30 6 0.000000100 0.000000659 -0.000000084 31 6 -0.000000342 0.000000839 0.000000264 32 1 0.000000135 -0.000000435 -0.000000723 33 1 -0.000000091 -0.000000483 0.000000440 34 1 0.000000002 -0.000000878 0.000000186 35 1 0.000000089 0.000000650 -0.000000756 36 1 0.000000129 0.000000434 -0.000000946 37 1 0.000000154 0.000000230 -0.000001269 38 1 -0.000000113 0.000000407 0.000000561 39 1 -0.000000030 0.000000790 0.000000131 40 1 0.000000057 -0.000000733 -0.000000390 41 1 -0.000000044 0.000000877 -0.000000005 42 1 -0.000000158 -0.000001064 0.000001033 43 1 0.000000138 -0.000001041 -0.000000533 44 1 -0.000000281 0.000000258 0.000001799 45 1 0.000000085 -0.000000598 -0.000000444 46 1 0.000000010 0.000000721 -0.000000012 47 1 0.000000028 -0.000000094 -0.000000179 48 1 -0.000000105 0.000001241 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001799 RMS 0.000000513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000046 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 20 41 DE= -4.55D-12 DEPred=-5.21D-12 R= 8.73D-01 Trust test= 8.73D-01 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 ITU= 0 Eigenvalues --- 0.00137 0.00256 0.00293 0.00368 0.00538 Eigenvalues --- 0.00591 0.00954 0.01250 0.01497 0.01601 Eigenvalues --- 0.01806 0.01956 0.02007 0.02066 0.02077 Eigenvalues --- 0.02136 0.02143 0.02171 0.02175 0.02183 Eigenvalues --- 0.02205 0.02207 0.02211 0.02238 0.02247 Eigenvalues --- 0.02268 0.02276 0.02287 0.02351 0.02457 Eigenvalues --- 0.02487 0.02519 0.02729 0.02887 0.03910 Eigenvalues --- 0.04838 0.04911 0.05220 0.05568 0.05636 Eigenvalues --- 0.05718 0.05844 0.06029 0.06530 0.06576 Eigenvalues --- 0.07039 0.08237 0.08336 0.09378 0.12493 Eigenvalues --- 0.14726 0.15126 0.15542 0.15974 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16006 0.16013 Eigenvalues --- 0.16035 0.16071 0.16232 0.16909 0.17381 Eigenvalues --- 0.17805 0.18791 0.20459 0.22035 0.22317 Eigenvalues --- 0.22658 0.23096 0.23347 0.24019 0.24190 Eigenvalues --- 0.24542 0.24720 0.24913 0.25000 0.25078 Eigenvalues --- 0.25217 0.25580 0.25860 0.26742 0.26972 Eigenvalues --- 0.27876 0.28839 0.29342 0.31125 0.31173 Eigenvalues --- 0.32106 0.33099 0.33898 0.34472 0.34504 Eigenvalues --- 0.34539 0.34564 0.34782 0.35171 0.35324 Eigenvalues --- 0.35403 0.35417 0.35451 0.35516 0.35540 Eigenvalues --- 0.35586 0.35642 0.35853 0.35882 0.36057 Eigenvalues --- 0.36341 0.41466 0.42295 0.42494 0.42622 Eigenvalues --- 0.43035 0.44612 0.45046 0.45553 0.46415 Eigenvalues --- 0.46742 0.47421 0.47674 0.47754 0.47912 Eigenvalues --- 0.48727 0.48980 0.49737 0.51013 0.52341 Eigenvalues --- 0.53640 0.54055 0.56194 0.56850 0.61081 Eigenvalues --- 0.64153 0.66997 1.26778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.90125339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.37117255D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 -0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64885 R42 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 0.00000 0.00000 1.85596 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 -0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89472 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94473 -0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 -0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 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A59 2.25213 0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 -0.00000 0.00000 0.00000 0.00000 2.12249 A68 2.15643 -0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 0.00000 0.00000 -0.00000 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0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000424 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-3.065723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726722 2.571945 2 9 0 -3.562984 -1.071720 1.753737 3 9 0 -7.004189 -1.083837 -1.411494 4 8 0 -0.860876 0.258416 -1.269409 5 7 0 -2.103440 2.031836 0.710564 6 7 0 1.541893 -1.033030 0.241353 7 7 0 -1.798949 2.729494 -0.403109 8 7 0 -3.482876 3.731129 0.711377 9 7 0 8.620897 0.986244 -1.665588 10 6 0 -1.547673 -0.221133 -0.144936 11 6 0 -0.889169 -1.576767 0.259145 12 6 0 -1.407278 0.798723 1.007972 13 6 0 -3.027266 -0.455963 -0.471871 14 6 0 -0.801485 -2.524482 -0.938147 15 6 0 0.471840 -1.400762 0.874610 16 6 0 -3.961823 -0.867180 0.477999 17 6 0 -3.505986 -0.269892 -1.770080 18 6 0 2.641012 -0.979580 1.066903 19 6 0 -5.299325 -1.084667 0.194713 20 6 0 -4.839762 -0.476123 -2.105833 21 6 0 -3.110411 2.639889 1.356987 22 6 0 2.392181 -1.322874 2.372491 23 6 0 -5.716756 -0.880306 -1.111854 24 6 0 3.933573 -0.568408 0.501221 25 6 0 -2.655838 3.736680 -0.358023 26 6 0 5.117464 -0.612790 1.250829 27 6 0 3.990407 -0.117157 -0.824653 28 6 0 6.322815 -0.213656 0.698891 29 6 0 5.191523 0.283593 -1.386890 30 6 0 6.367416 0.238949 -0.627053 31 6 0 7.609974 0.651034 -1.200505 32 1 0 -1.538712 -2.019640 1.021272 33 1 0 -0.345895 1.022473 1.144161 34 1 0 -1.815377 0.405599 1.939291 35 1 0 -0.137771 -2.107006 -1.696559 36 1 0 -1.789402 -2.680596 -1.379096 37 1 0 -0.406963 -3.493562 -0.621768 38 1 0 -1.036862 1.216788 -1.329817 39 1 0 -2.794840 0.038089 -2.528391 40 1 0 -5.988626 -1.401948 0.967916 41 1 0 -5.200515 -0.328882 -3.117459 42 1 0 -3.527690 2.261455 2.279933 43 1 0 3.074641 -1.355135 3.209629 44 1 0 -2.674793 4.499361 -1.124248 45 1 0 5.104049 -0.970112 2.275473 46 1 0 3.073633 -0.085816 -1.402991 47 1 0 7.234578 -0.252533 1.285398 48 1 0 5.226998 0.633345 -2.413262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732542 4.675546 0.000000 4 O 4.610895 4.267325 6.289843 0.000000 5 N 5.067348 3.584764 6.182870 2.934158 0.000000 6 N 2.560374 5.324337 8.704596 3.118258 4.785605 7 N 5.929274 4.713070 6.530915 2.781490 1.348967 8 N 7.147347 4.915312 6.331676 4.781018 2.188708 9 N 9.349952 12.820841 15.763665 9.517916 11.034074 10 C 3.857822 2.896538 5.667627 1.402176 2.473182 11 C 2.833109 3.104539 6.358261 2.388551 3.834090 12 C 3.665477 2.949880 6.381478 2.403529 1.446949 13 C 5.007369 2.370545 4.134373 2.416537 2.905297 14 C 3.915876 4.120999 6.385378 2.803173 5.017307 15 C 1.749067 4.142576 7.824176 3.020897 4.294380 16 C 5.218508 1.352190 3.587912 3.733132 3.451372 17 C 6.245476 3.614341 3.609503 2.743426 3.663152 18 C 2.536987 6.242579 9.959078 4.387962 5.630757 19 C 6.522256 2.333582 2.342320 4.862854 4.493592 20 C 7.387965 4.108671 2.352906 4.131668 4.659335 21 C 5.947347 3.760089 6.057402 4.198783 1.342230 22 C 1.712244 5.992489 10.132495 5.132864 5.850358 23 C 7.481952 3.589845 1.337420 4.990098 4.985762 24 C 3.978311 7.617118 11.115700 5.177404 6.576520 25 C 7.068721 5.329461 6.576880 4.018810 2.086508 26 C 4.705983 8.707107 12.419514 6.546080 7.708917 27 C 4.969020 8.038221 11.052601 4.886083 6.641539 28 C 6.079707 9.978878 13.521094 7.463410 8.720330 29 C 6.287102 9.399032 12.272158 6.053592 7.789234 30 C 6.764802 10.295574 13.459752 7.256804 8.761225 31 C 8.190136 11.684623 14.718290 8.480224 9.995460 32 H 2.772005 2.352177 6.055206 3.300943 4.102428 33 H 3.282732 3.886758 7.436451 2.583469 2.072628 34 H 3.387954 2.295873 6.353735 3.350895 2.058493 35 H 4.374430 4.970759 6.948081 2.510091 5.175723 36 H 4.787451 3.943186 5.453870 3.084149 5.164524 37 H 3.825912 4.633445 7.067802 3.834424 5.931539 38 H 5.200586 4.596397 6.395978 0.976267 2.442345 39 H 6.451727 4.489804 4.497199 2.318145 3.865733 40 H 6.925030 2.571051 2.606560 5.835774 5.191509 41 H 8.343611 5.192482 2.594902 4.753175 5.460643 42 H 5.848595 3.374638 6.074838 4.870513 2.131697 43 H 2.448294 6.801324 11.091041 6.176862 6.673037 44 H 8.005524 6.333137 7.070946 4.614866 3.127565 45 H 4.438826 8.683317 12.657649 7.046687 7.962947 46 H 4.892587 7.414960 10.127123 3.951798 5.979436 47 H 6.782688 10.838715 14.515743 8.504380 9.630543 48 H 7.110077 9.875976 12.391698 6.205738 8.090080 6 7 8 9 10 6 N 0.000000 7 N 5.072784 0.000000 8 N 6.940204 2.254099 0.000000 9 N 7.604354 10.639829 12.636680 0.000000 10 C 3.217734 2.972540 4.483153 10.352293 0.000000 11 C 2.491190 4.450861 5.924997 10.035686 1.560337 12 C 3.555366 2.423311 3.604870 10.380143 1.545643 13 C 4.660355 3.414766 4.374860 11.797653 1.533371 14 C 3.017792 5.374520 7.003103 10.081451 2.547822 15 C 1.296632 4.883448 6.480951 8.863269 2.551358 16 C 5.511297 4.288408 4.629072 12.897868 2.575567 17 C 5.487196 3.711994 4.708113 12.192215 2.545282 18 C 1.375665 5.969206 7.734286 6.862215 4.425933 19 C 6.841571 5.211319 5.172845 14.195843 3.864704 20 C 6.822385 4.735165 5.242021 13.547017 3.840310 21 C 6.031493 2.196793 1.321494 12.226778 3.589341 22 C 2.312736 6.456874 7.925815 7.773996 4.803512 23 C 7.385288 5.374215 5.438725 14.469241 4.330207 24 C 2.450212 6.675012 8.575191 5.392867 5.530116 25 C 6.382031 1.323146 1.351902 11.680727 4.115546 26 C 3.739032 7.857681 9.650207 4.830780 6.820969 27 C 2.823192 6.465119 8.545095 4.833850 5.580606 28 C 4.872159 8.708593 10.569440 3.508803 7.915598 29 C 4.207668 7.471075 9.567311 3.511694 6.871242 30 C 5.065346 8.540637 10.536364 2.591367 7.943094 31 C 6.460390 9.668695 11.670201 1.162167 9.259450 32 H 3.327432 4.964964 6.078418 10.930335 2.143537 33 H 2.933240 2.723846 4.167106 9.396774 2.156989 34 H 4.027892 3.299636 3.917585 11.056588 2.192821 35 H 2.780323 5.274870 7.146447 9.288887 2.819906 36 H 4.054362 5.497428 6.953283 11.040929 2.762343 37 H 3.255339 6.380585 7.964589 10.132151 3.498196 38 H 3.765665 1.930762 4.058493 9.666344 1.931965 39 H 5.256047 3.571034 4.960649 11.487492 2.702495 40 H 7.574477 6.041682 5.717786 15.035856 4.728089 41 H 7.565547 5.319023 5.839003 13.959545 4.710706 42 H 6.380448 3.225883 2.149958 12.836724 3.995460 43 H 3.356149 7.313546 8.666739 7.746661 5.822788 44 H 7.088911 2.102278 2.147719 11.841777 4.951012 45 H 4.102506 8.277274 9.913795 5.632718 7.117918 46 H 2.438711 5.715575 7.875750 5.656006 4.791397 47 H 5.840023 9.661685 11.448270 3.487802 8.898021 48 H 4.837746 7.602531 9.758152 3.493152 7.195249 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529497 3.898468 3.074131 0.000000 15 C 1.504035 2.895963 3.866445 2.483987 0.000000 16 C 3.161110 3.095449 1.394543 3.839252 4.483233 17 C 3.559973 3.641989 1.396117 3.617957 4.908803 18 C 3.670325 4.422045 5.896726 4.272907 2.218035 19 C 4.437994 4.399611 2.449868 4.856645 5.819667 20 C 4.734102 4.806554 2.440365 4.676211 6.160447 21 C 4.890742 2.532266 3.596656 6.104875 5.421445 22 C 3.911260 4.560589 6.181613 4.754334 2.436683 23 C 5.066586 5.087672 2.796963 5.185883 6.520401 24 C 4.932974 5.536292 7.029426 5.321539 3.579920 25 C 5.633359 3.472238 4.210603 6.555709 6.139630 26 C 6.163793 6.680091 8.326399 6.593948 4.726972 27 C 5.207240 5.773417 7.034698 5.363797 4.112840 28 C 7.352834 7.802229 9.426209 7.666516 5.972773 29 C 6.568500 7.038813 8.302572 6.633461 5.497894 30 C 7.532609 7.964453 9.421625 7.689373 6.300909 31 C 8.906689 9.284935 10.719479 8.994742 7.711610 32 H 1.094934 2.821458 2.624949 2.153530 2.108753 33 H 2.799008 1.093227 3.462237 4.138171 2.571656 34 H 2.758719 1.090160 2.832784 4.230012 3.102878 35 H 2.161141 4.167660 3.546122 1.090867 2.735199 36 H 2.170873 4.236717 2.702657 1.093063 3.439532 37 H 2.163939 4.698977 4.014407 1.093096 2.718686 38 H 3.217229 2.403589 2.737860 3.769073 3.739953 39 H 3.742953 3.874243 2.127765 3.615122 4.931724 40 H 5.151444 5.082648 3.426008 5.639113 6.461140 41 H 5.616616 5.716583 3.426120 5.377873 7.018628 42 H 5.077138 2.872912 3.899642 6.379140 5.602054 43 H 4.946339 5.438197 7.182981 5.796186 3.496995 44 H 6.482404 4.455074 5.010496 7.271746 6.979125 45 H 6.352343 6.865326 8.598286 6.900634 4.858522 46 H 4.548564 5.164660 6.182634 4.602142 3.699443 47 H 8.294701 8.709981 10.413204 8.642003 6.871812 48 H 7.030921 7.466311 8.549179 6.963508 6.128558 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629998 6.807181 0.000000 19 C 1.384363 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714438 4.289737 6.801733 4.473761 4.969034 22 C 6.646061 7.284095 1.372708 7.997420 8.548297 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901081 7.784277 1.469616 9.252398 9.152959 25 C 4.857989 4.332352 7.233957 5.526204 5.056884 26 C 9.115671 9.143707 2.510215 10.480818 10.508673 27 C 8.093047 7.557319 2.478432 9.395440 8.929847 28 C 10.307749 10.134314 3.778591 11.665633 11.512537 29 C 9.412005 8.723523 3.757900 10.697266 10.085670 30 C 10.446906 9.952361 4.270876 11.770306 11.326912 31 C 11.791049 11.168576 5.700055 13.099973 12.533397 32 H 2.737659 3.837113 4.307424 3.962270 4.801892 33 H 4.133945 4.488784 3.596637 5.466074 5.744832 34 H 2.891811 4.132055 4.747546 4.171611 5.127121 35 H 4.570475 3.837351 4.077922 5.591397 4.993596 36 H 3.384774 2.985134 5.339001 4.164544 3.833086 37 H 4.554602 4.616775 4.296728 5.514038 5.563910 38 H 4.020761 2.915583 4.908672 5.078334 4.234406 39 H 3.349589 1.084259 6.596232 3.866306 2.150506 40 H 2.152655 3.865446 8.640535 1.083350 3.409542 41 H 3.840761 2.165719 8.911893 3.398744 1.084071 42 H 3.636454 4.776065 7.073093 4.322426 5.333930 43 H 7.563844 8.323455 2.218186 8.904278 9.574162 44 H 5.746600 4.884031 7.942149 6.309453 5.514167 45 H 9.242918 9.538842 2.743589 10.610036 10.877464 46 H 7.324364 6.592422 2.662020 8.582353 7.954128 47 H 11.242290 11.166735 4.655876 12.608757 12.543529 48 H 9.749123 8.803098 4.626057 10.979825 10.132378 21 22 23 24 25 21 C 0.000000 22 C 6.856622 0.000000 23 C 5.027920 8.836933 0.000000 24 C 7.787376 2.539047 9.789185 0.000000 25 C 2.085868 7.650966 5.590532 7.917854 0.000000 26 C 8.848115 3.031421 11.092077 1.401956 9.051548 27 C 7.923539 3.772242 9.741350 1.401714 7.696906 28 C 9.877327 4.413750 12.193215 2.423510 9.866024 29 C 9.055557 4.954795 10.973644 2.423491 8.635013 30 C 9.976479 5.219104 12.145574 2.801503 9.681198 31 C 11.199240 6.624800 13.414716 4.230702 10.752575 32 H 4.928910 4.214641 4.827459 5.685282 6.023757 33 H 3.209966 3.808741 6.128321 4.610652 3.867727 34 H 2.647308 4.569336 5.117010 6.005594 4.132811 35 H 6.379164 4.855171 5.742103 4.875794 6.502384 36 H 6.126889 5.779571 4.328577 6.383523 6.555511 37 H 6.988799 4.638176 5.938282 5.353306 7.576503 38 H 3.680181 5.649363 5.132906 5.589709 3.148860 39 H 4.686695 7.264713 3.374555 7.403913 4.290617 40 H 4.977142 8.498059 2.161358 9.968081 6.266665 41 H 5.762187 9.422134 2.143135 9.827705 5.533414 42 H 1.081279 6.921045 5.115358 8.175720 3.145668 43 H 7.592586 1.080552 9.807616 2.948250 8.455359 44 H 3.131122 8.473479 6.180171 8.484983 1.081269 45 H 9.019594 2.736436 11.338953 2.163180 9.450134 46 H 7.299956 4.030999 8.831020 2.144392 6.966367 47 H 10.741975 5.077028 13.186280 3.407542 10.790504 48 H 9.367678 5.896305 11.124322 3.407547 8.717441 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807100 6.131724 8.072740 7.510007 8.386004 33 H 5.703837 4.896785 6.796909 6.133120 6.987106 34 H 7.040980 6.451341 8.255438 7.757256 8.577412 35 H 6.207840 4.664930 7.145777 5.849123 6.997486 36 H 7.674446 6.347032 8.729942 7.584180 8.696147 37 H 6.505749 5.547805 7.602095 6.796717 7.734589 38 H 6.919742 5.225709 7.767025 6.298166 7.501558 39 H 8.792651 6.997599 9.675245 8.071264 9.359613 40 H 11.137686 10.219838 12.371581 11.549108 12.566154 41 H 11.208177 9.474958 12.139396 10.552935 11.846584 42 H 9.168372 8.474552 10.279024 9.663447 10.509720 43 H 2.925936 4.318177 4.261153 5.319268 5.301283 44 H 9.617399 8.113378 10.319561 8.928641 10.007990 45 H 1.085243 3.402721 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156616 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302486 3.269919 0.000000 34 H 9.937596 2.607890 1.781051 0.000000 35 H 8.238957 3.058901 4.231624 4.727256 0.000000 36 H 9.973962 2.502294 4.707787 4.531773 1.776983 37 H 9.043445 2.480500 4.849413 4.872998 1.774873 38 H 8.666290 4.031618 2.575998 3.457048 3.462726 39 H 10.507099 4.290946 4.522608 4.588529 3.514739 40 H 13.922597 4.492897 6.144045 4.650463 6.467537 41 H 12.990134 5.778976 6.599614 6.129384 5.550860 42 H 11.779409 4.885493 3.598455 2.547990 6.810836 43 H 6.636508 5.149126 4.649649 5.350348 5.912325 44 H 10.981433 6.956387 4.760064 5.184859 7.099867 45 H 4.581506 6.841111 5.912034 7.062865 6.674297 46 H 4.600254 5.557919 4.405617 5.942623 3.805852 47 H 2.671529 8.953382 7.688248 9.097385 8.165946 48 H 2.673887 8.037984 6.622976 8.282007 6.066625 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969678 4.804737 0.000000 39 H 3.118178 4.670088 2.432365 0.000000 40 H 4.977639 6.169028 6.054529 4.949560 0.000000 41 H 4.493123 6.262731 4.787563 2.503785 4.296846 42 H 6.390149 7.160938 4.508420 5.347935 4.604141 43 H 6.817049 5.601254 6.642726 8.325668 9.336502 44 H 7.238829 8.323603 3.674284 4.678566 7.084073 45 H 7.987570 6.718114 7.449257 9.299786 11.177818 46 H 5.512038 4.933315 4.312575 5.976693 9.459279 47 H 9.717367 8.516731 8.798578 10.733996 13.276862 48 H 7.828254 7.209877 6.383588 8.044716 11.889702 41 42 43 44 45 41 H 0.000000 42 H 6.216111 0.000000 43 H 10.467256 7.585172 0.000000 44 H 5.802077 4.162224 9.279742 0.000000 45 H 11.648129 9.216831 2.267022 10.098694 0.000000 46 H 8.453402 7.915244 4.784082 7.358394 4.293677 47 H 13.191759 11.096651 4.714178 11.250891 2.456486 48 H 10.495465 10.065852 6.340631 8.890778 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741097967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= 0.000001 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 368 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2420 915. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 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 0.000000155 -0.000000931 -0.000000553 2 9 0.000000055 -0.000000914 -0.000000193 3 9 0.000000235 0.000000147 -0.000000209 4 8 0.000000137 0.000000337 0.000000254 5 7 -0.000000005 -0.000000391 0.000000963 6 7 0.000000059 0.000000139 -0.000000492 7 7 -0.000000050 0.000000054 0.000000919 8 7 -0.000000229 -0.000000788 0.000001733 9 7 -0.000000052 0.000001094 0.000000281 10 6 -0.000000157 0.000000068 -0.000000175 11 6 -0.000000020 -0.000000191 -0.000000610 12 6 -0.000000005 -0.000000507 0.000000523 13 6 0.000000035 -0.000000024 -0.000000107 14 6 0.000000157 0.000000234 -0.000001004 15 6 0.000000106 -0.000000467 -0.000000416 16 6 -0.000000190 -0.000000407 -0.000000434 17 6 -0.000000037 0.000000434 0.000000001 18 6 0.000000009 -0.000000403 -0.000000391 19 6 0.000000344 -0.000000388 -0.000000110 20 6 0.000000062 0.000000539 -0.000000037 21 6 -0.000000432 -0.000000480 0.000001100 22 6 0.000000080 -0.000000748 -0.000000471 23 6 -0.000000276 0.000000054 -0.000000304 24 6 0.000000098 0.000000055 -0.000000115 25 6 -0.000000250 0.000000072 0.000001539 26 6 0.000000170 -0.000000185 -0.000000163 27 6 0.000000062 0.000000660 -0.000000439 28 6 0.000000007 0.000000106 -0.000000069 29 6 -0.000000048 0.000000767 0.000000074 30 6 0.000000079 0.000000642 -0.000000091 31 6 -0.000000317 0.000000892 0.000000239 32 1 0.000000167 -0.000000385 -0.000000718 33 1 0.000000010 -0.000000490 0.000000411 34 1 0.000000047 -0.000000787 0.000000172 35 1 0.000000097 0.000000639 -0.000000759 36 1 0.000000181 0.000000428 -0.000000912 37 1 0.000000171 0.000000229 -0.000001268 38 1 -0.000000268 0.000000433 0.000000531 39 1 -0.000000032 0.000000830 0.000000092 40 1 0.000000049 -0.000000724 -0.000000424 41 1 -0.000000070 0.000000886 -0.000000058 42 1 0.000000013 -0.000001040 0.000000834 43 1 0.000000140 -0.000001049 -0.000000507 44 1 -0.000000259 0.000000263 0.000001774 45 1 0.000000077 -0.000000517 -0.000000408 46 1 -0.000000013 0.000000674 -0.000000026 47 1 0.000000015 -0.000000057 -0.000000143 48 1 -0.000000107 0.000001196 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001774 RMS 0.000000516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000080 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 20 42 DE= 2.68D-11 DEPred=-3.07D-11 R=-8.75D-01 Trust test=-8.75D-01 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= -1 0 Eigenvalues --- 0.00183 0.00240 0.00315 0.00380 0.00539 Eigenvalues --- 0.00582 0.00961 0.01256 0.01496 0.01608 Eigenvalues --- 0.01807 0.01946 0.02009 0.02063 0.02077 Eigenvalues --- 0.02136 0.02144 0.02174 0.02175 0.02183 Eigenvalues --- 0.02206 0.02208 0.02212 0.02238 0.02248 Eigenvalues --- 0.02268 0.02276 0.02287 0.02336 0.02457 Eigenvalues --- 0.02481 0.02519 0.02741 0.02886 0.03916 Eigenvalues --- 0.04860 0.04912 0.05314 0.05571 0.05636 Eigenvalues --- 0.05710 0.05853 0.06035 0.06539 0.06590 Eigenvalues --- 0.07063 0.08285 0.08305 0.09371 0.12516 Eigenvalues --- 0.14712 0.14917 0.15402 0.15975 0.15995 Eigenvalues --- 0.16001 0.16005 0.16005 0.16006 0.16009 Eigenvalues --- 0.16029 0.16061 0.16197 0.16863 0.17307 Eigenvalues --- 0.17781 0.18817 0.20630 0.22024 0.22210 Eigenvalues --- 0.22644 0.23012 0.23331 0.24046 0.24203 Eigenvalues --- 0.24353 0.24711 0.24868 0.24990 0.25048 Eigenvalues --- 0.25101 0.25440 0.25854 0.26746 0.26972 Eigenvalues --- 0.27784 0.28844 0.29377 0.30962 0.31320 Eigenvalues --- 0.31963 0.33055 0.33730 0.34456 0.34496 Eigenvalues --- 0.34514 0.34541 0.34783 0.35196 0.35324 Eigenvalues --- 0.35407 0.35419 0.35464 0.35509 0.35543 Eigenvalues --- 0.35597 0.35624 0.35850 0.35896 0.36056 Eigenvalues --- 0.36310 0.41440 0.42270 0.42468 0.42504 Eigenvalues --- 0.43045 0.44362 0.45111 0.45586 0.46157 Eigenvalues --- 0.46726 0.47025 0.47539 0.47728 0.47771 Eigenvalues --- 0.48610 0.48896 0.49793 0.51042 0.52419 Eigenvalues --- 0.53654 0.54119 0.56187 0.56920 0.61185 Eigenvalues --- 0.64081 0.67022 1.26839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-9.68966236D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44294 0.55706 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 -0.00000 -0.00000 0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 -0.00000 0.00000 2.55527 R4 2.52736 -0.00000 -0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 -0.00000 0.00000 -0.00000 2.64973 R6 1.84488 0.00000 -0.00000 0.00000 -0.00000 1.84488 R7 2.54918 0.00000 -0.00000 0.00000 0.00000 2.54918 R8 2.73434 0.00000 -0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 -0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 -0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 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0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 -0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 -0.00000 0.00000 0.00000 2.04723 R36 2.61881 0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 -0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 -0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64885 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 0.00000 -0.00000 0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 -0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 -0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 -0.00000 0.00000 -0.00000 2.64701 R50 2.05018 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.462593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726717 2.571940 2 9 0 -3.562987 -1.071726 1.753731 3 9 0 -7.004186 -1.083832 -1.411506 4 8 0 -0.860875 0.258430 -1.269404 5 7 0 -2.103446 2.031833 0.710583 6 7 0 1.541895 -1.033029 0.241348 7 7 0 -1.798962 2.729500 -0.403087 8 7 0 -3.482893 3.731118 0.711410 9 7 0 8.620908 0.986213 -1.665596 10 6 0 -1.547673 -0.221128 -0.144935 11 6 0 -0.889168 -1.576764 0.259137 12 6 0 -1.407279 0.798720 1.007980 13 6 0 -3.027265 -0.455957 -0.471873 14 6 0 -0.801482 -2.524471 -0.938160 15 6 0 0.471841 -1.400760 0.874603 16 6 0 -3.961824 -0.867181 0.477993 17 6 0 -3.505984 -0.269880 -1.770082 18 6 0 2.641013 -0.979577 1.066899 19 6 0 -5.299324 -1.084668 0.194703 20 6 0 -4.839759 -0.476111 -2.105839 21 6 0 -3.110420 2.639875 1.357012 22 6 0 2.392180 -1.322869 2.372488 23 6 0 -5.716754 -0.880300 -1.111863 24 6 0 3.933575 -0.568408 0.501218 25 6 0 -2.655857 3.736680 -0.357991 26 6 0 5.117456 -0.612731 1.250847 27 6 0 3.990422 -0.117221 -0.824678 28 6 0 6.322809 -0.213604 0.698907 29 6 0 5.191540 0.283521 -1.386916 30 6 0 6.367422 0.238934 -0.627059 31 6 0 7.609982 0.651011 -1.200512 32 1 0 -1.538710 -2.019642 1.021262 33 1 0 -0.345896 1.022472 1.144169 34 1 0 -1.815375 0.405589 1.939298 35 1 0 -0.137767 -2.106991 -1.696569 36 1 0 -1.789398 -2.680583 -1.379111 37 1 0 -0.406960 -3.493553 -0.621786 38 1 0 -1.036870 1.216801 -1.329808 39 1 0 -2.794836 0.038105 -2.528391 40 1 0 -5.988627 -1.401953 0.967903 41 1 0 -5.200510 -0.328865 -3.117465 42 1 0 -3.527694 2.261433 2.279957 43 1 0 3.074639 -1.355132 3.209626 44 1 0 -2.674819 4.499366 -1.124212 45 1 0 5.104030 -0.969996 2.275510 46 1 0 3.073657 -0.085924 -1.403031 47 1 0 7.234562 -0.252434 1.285431 48 1 0 5.227024 0.633222 -2.413306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732541 4.675545 0.000000 4 O 4.610889 4.267325 6.289843 0.000000 5 N 5.067336 3.584758 6.182870 2.934159 0.000000 6 N 2.560374 5.324342 8.704597 3.118259 4.785611 7 N 5.929266 4.713063 6.530908 2.781492 1.348967 8 N 7.147334 4.915298 6.331668 4.781021 2.188708 9 N 9.349953 12.820850 15.763667 9.517922 11.034098 10 C 3.857817 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104542 6.358261 2.388551 3.834090 12 C 3.665466 2.949880 6.381480 2.403528 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905296 14 C 3.915880 4.121002 6.385377 2.803175 5.017307 15 C 1.749067 4.142580 7.824176 3.020896 4.294380 16 C 5.218507 1.352190 3.587912 3.733133 3.451368 17 C 6.245473 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242583 9.959078 4.387960 5.630759 19 C 6.522255 2.333582 2.342320 4.862854 4.493589 20 C 7.387964 4.108672 2.352906 4.131669 4.659337 21 C 5.947332 3.760078 6.057400 4.198785 1.342230 22 C 1.712244 5.992490 10.132494 5.132860 5.850351 23 C 7.481951 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617123 11.115701 5.177405 6.576528 25 C 7.068711 5.329449 6.576868 4.018813 2.086508 26 C 4.705983 8.707104 12.419512 6.546070 7.708893 27 C 4.969022 8.038237 11.052607 4.886101 6.641588 28 C 6.079707 9.978877 13.521092 7.463403 8.720315 29 C 6.287104 9.399048 12.272163 6.053608 7.789283 30 C 6.764803 10.295582 13.459753 7.256808 8.761243 31 C 8.190137 11.684631 14.718292 8.480229 9.995481 32 H 2.772006 2.352180 6.055207 3.300942 4.102425 33 H 3.282722 3.886760 7.436452 2.583466 2.072628 34 H 3.387939 2.295875 6.353741 3.350894 2.058493 35 H 4.374433 4.970761 6.948081 2.510094 5.175726 36 H 4.787455 3.943189 5.453869 3.084151 5.164524 37 H 3.825920 4.633447 7.067800 3.834426 5.931539 38 H 5.200582 4.596394 6.395971 0.976267 2.442347 39 H 6.451723 4.489805 4.497199 2.318145 3.865737 40 H 6.925031 2.571052 2.606559 5.835774 5.191506 41 H 8.343609 5.192482 2.594902 4.753175 5.460646 42 H 5.848577 3.374628 6.074841 4.870514 2.131697 43 H 2.448293 6.801325 11.091041 6.176857 6.673029 44 H 8.005515 6.333125 7.070931 4.614869 3.127565 45 H 4.438825 8.683305 12.657644 7.046669 7.962895 46 H 4.892589 7.414984 10.127132 3.951832 5.979519 47 H 6.782687 10.838709 14.515738 8.504368 9.630510 48 H 7.110079 9.875998 12.391706 6.205764 8.090154 6 7 8 9 10 6 N 0.000000 7 N 5.072795 0.000000 8 N 6.940212 2.254099 0.000000 9 N 7.604354 10.639862 12.636718 0.000000 10 C 3.217737 2.972540 4.483151 10.352300 0.000000 11 C 2.491190 4.450862 5.924995 10.035685 1.560337 12 C 3.555370 2.423311 3.604869 10.380158 1.545644 13 C 4.660356 3.414762 4.374855 11.797659 1.533371 14 C 3.017789 5.374522 7.003102 10.081442 2.547822 15 C 1.296632 4.883450 6.480951 8.863269 2.551359 16 C 5.511300 4.288401 4.629061 12.897875 2.575567 17 C 5.487196 3.711992 4.708112 12.192218 2.545282 18 C 1.375665 5.969212 7.734289 6.862215 4.425933 19 C 6.841573 5.211311 5.172833 14.195849 3.864704 20 C 6.822385 4.735161 5.242017 13.547020 3.840310 21 C 6.031498 2.196794 1.321494 12.226807 3.589340 22 C 2.312736 6.456870 7.925808 7.773997 4.803508 23 C 7.385289 5.374208 5.438717 14.469244 4.330207 24 C 2.450213 6.675024 8.575202 5.392867 5.530118 25 C 6.382042 1.323146 1.351902 11.680767 4.115545 26 C 3.739034 7.857661 9.650182 4.830780 6.820961 27 C 2.823190 6.465178 8.545157 4.833850 5.580623 28 C 4.872161 8.708583 10.569426 3.508802 7.915593 29 C 4.207667 7.471135 9.567376 3.511695 6.871258 30 C 5.065346 8.540662 10.536391 2.591367 7.943100 31 C 6.460390 9.668724 11.670234 1.162168 9.259456 32 H 3.327431 4.964962 6.078411 10.930334 2.143536 33 H 2.933245 2.723847 4.167108 9.396790 2.156988 34 H 4.027892 3.299636 3.917584 11.056599 2.192821 35 H 2.780319 5.274875 7.146449 9.288878 2.819908 36 H 4.054359 5.497427 6.953280 11.040920 2.762343 37 H 3.255336 6.380587 7.964586 10.132139 3.498196 38 H 3.765673 1.930765 4.058496 9.666364 1.931964 39 H 5.256046 3.571034 4.960652 11.487495 2.702495 40 H 7.574480 6.041673 5.717772 15.035863 4.728089 41 H 7.565546 5.319020 5.839003 13.959546 4.710706 42 H 6.380450 3.225883 2.149958 12.836748 3.995459 43 H 3.356149 7.313542 8.666732 7.746663 5.822784 44 H 7.088923 2.102278 2.147719 11.841823 4.951011 45 H 4.102511 8.277225 9.913734 5.632716 7.117901 46 H 2.438706 5.715672 7.875849 5.656006 4.791428 47 H 5.840026 9.661655 11.448232 3.487801 8.898011 48 H 4.837743 7.602621 9.758251 3.493153 7.195273 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074132 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839254 4.483235 17 C 3.559972 3.641991 1.396117 3.617956 4.908802 18 C 3.670325 4.422044 5.896726 4.272907 2.218035 19 C 4.437994 4.399612 2.449868 4.856645 5.819668 20 C 4.734102 4.806556 2.440365 4.676210 6.160447 21 C 4.890740 2.532265 3.596654 6.104874 5.421444 22 C 3.911260 4.560582 6.181611 4.754336 2.436683 23 C 5.066586 5.087674 2.796963 5.185882 6.520402 24 C 4.932974 5.536296 7.029428 5.321537 3.579920 25 C 5.633358 3.472238 4.210597 6.555709 6.139632 26 C 6.163796 6.680070 8.326393 6.593961 4.726974 27 C 5.207237 5.773453 7.034710 5.363774 4.112839 28 C 7.352836 7.802216 9.426205 7.666525 5.972774 29 C 6.568497 7.038847 8.302584 6.633439 5.497893 30 C 7.532609 7.964464 9.421629 7.689367 6.300909 31 C 8.906689 9.284947 10.719483 8.994734 7.711610 32 H 1.094934 2.821456 2.624949 2.153531 2.108753 33 H 2.799009 1.093227 3.462237 4.138171 2.571656 34 H 2.758717 1.090160 2.832788 4.230012 3.102874 35 H 2.161141 4.167661 3.546123 1.090867 2.735198 36 H 2.170873 4.236717 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718686 38 H 3.217230 2.403591 2.737855 3.769074 3.739956 39 H 3.742952 3.874244 2.127765 3.615120 4.931722 40 H 5.151446 5.082649 3.426008 5.639114 6.461142 41 H 5.616615 5.716585 3.426120 5.377872 7.018628 42 H 5.077134 2.872911 3.899643 6.379138 5.602050 43 H 4.946339 5.438190 7.182979 5.796188 3.496994 44 H 6.482404 4.455074 5.010489 7.271747 6.979128 45 H 6.352350 6.865285 8.598274 6.900662 4.858526 46 H 4.548558 5.164722 6.182655 4.602099 3.699440 47 H 8.294704 8.709955 10.413196 8.642020 6.871814 48 H 7.030917 7.466362 8.549197 6.963474 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630000 6.807180 0.000000 19 C 1.384363 2.782145 7.988788 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714432 4.289740 6.801734 4.473755 4.969036 22 C 6.646061 7.284092 1.372708 7.997420 8.548295 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901085 7.784277 1.469617 9.252401 9.152959 25 C 4.857979 4.332349 7.233963 5.526191 5.056877 26 C 9.115666 9.143701 2.510216 10.480815 10.508669 27 C 8.093060 7.557327 2.478433 9.395450 8.929853 28 C 10.307746 10.134310 3.778591 11.665631 11.512533 29 C 9.412018 8.723531 3.757901 10.697275 10.085675 30 C 10.446911 9.952363 4.270877 11.770309 11.326913 31 C 11.791055 11.168578 5.700055 13.099977 12.533398 32 H 2.737661 3.837112 4.307424 3.962271 4.801892 33 H 4.133946 4.488784 3.596637 5.466075 5.744832 34 H 2.891816 4.132060 4.747542 4.171616 5.127126 35 H 4.570477 3.837351 4.077920 5.591398 4.993596 36 H 3.384775 2.985132 5.339000 4.164544 3.833084 37 H 4.554602 4.616773 4.296729 5.514038 5.563908 38 H 4.020757 2.915577 4.908676 5.078328 4.234399 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640538 1.083350 3.409542 41 H 3.840761 2.165719 8.911891 3.398744 1.084071 42 H 3.636450 4.776069 7.073090 4.322424 5.333935 43 H 7.563843 8.323452 2.218187 8.904278 9.574160 44 H 5.746588 4.884025 7.942157 6.309438 5.514157 45 H 9.242908 9.538832 2.743590 10.610028 10.877457 46 H 7.324384 6.592438 2.662021 8.582369 7.954139 47 H 11.242284 11.166727 4.655877 12.608752 12.543523 48 H 9.749141 8.803111 4.626057 10.979840 10.132388 21 22 23 24 25 21 C 0.000000 22 C 6.856613 0.000000 23 C 5.027918 8.836932 0.000000 24 C 7.787383 2.539047 9.789186 0.000000 25 C 2.085868 7.650962 5.590521 7.917868 0.000000 26 C 8.848088 3.031419 11.092074 1.401956 9.051526 27 C 7.923592 3.772245 9.741357 1.401714 7.696972 28 C 9.877310 4.413749 12.193213 2.423510 9.866013 29 C 9.055611 4.954798 10.973651 2.423491 8.635082 30 C 9.976499 5.219105 12.145576 2.801503 9.681228 31 C 11.199265 6.624801 13.414718 4.230701 10.752611 32 H 4.928904 4.214641 4.827460 5.685283 6.023753 33 H 3.209967 3.808733 6.128323 4.610657 3.867729 34 H 2.647307 4.569325 5.117016 6.005595 4.132810 35 H 6.379166 4.855172 5.742103 4.875791 6.502389 36 H 6.126887 5.779574 4.328576 6.383521 6.555509 37 H 6.988797 4.638182 5.938280 5.353304 7.576503 38 H 3.680184 5.649363 5.132899 5.589718 3.148863 39 H 4.686699 7.264709 3.374555 7.403912 4.290618 40 H 4.977134 8.498061 2.161357 9.968084 6.266651 41 H 5.762190 9.422131 2.143135 9.827704 5.533409 42 H 1.081279 6.921032 5.115361 8.175723 3.145668 43 H 7.592576 1.080552 9.807616 2.948251 8.455355 44 H 3.131122 8.473476 6.180157 8.485000 1.081269 45 H 9.019535 2.736431 11.338947 2.163181 9.450078 46 H 7.300043 4.031003 8.831032 2.144392 6.966472 47 H 10.741938 5.077026 13.186274 3.407542 10.790471 48 H 9.367760 5.896309 11.124333 3.407547 8.717545 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807104 6.131721 8.072742 7.510004 8.386003 33 H 5.703813 4.896827 6.796894 6.133159 6.987118 34 H 7.040958 6.451370 8.255422 7.757284 8.577419 35 H 6.207853 4.664903 7.145786 5.849098 6.997478 36 H 7.674459 6.347010 8.729950 7.584159 8.696141 37 H 6.505772 5.547770 7.602111 6.796684 7.734581 38 H 6.919732 5.225747 7.767021 6.298203 7.501574 39 H 8.792644 6.997606 9.675239 8.071270 9.359614 40 H 11.137684 10.219849 12.371580 11.549119 12.566159 41 H 11.208173 9.474961 12.139392 10.552939 11.846584 42 H 9.168342 8.474599 10.279004 9.663495 10.509736 43 H 2.925932 4.318182 4.261151 5.319273 5.301285 44 H 9.617379 8.113448 10.319552 8.928716 10.008024 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302500 3.269919 0.000000 34 H 9.937605 2.607887 1.781051 0.000000 35 H 8.238948 3.058901 4.231624 4.727256 0.000000 36 H 9.973954 2.502295 4.707786 4.531773 1.776983 37 H 9.043434 2.480500 4.849413 4.872996 1.774874 38 H 8.666307 4.031617 2.575999 3.457050 3.462729 39 H 10.507101 4.290945 4.522607 4.588533 3.514738 40 H 13.922603 4.492900 6.144048 4.650468 6.467539 41 H 12.990133 5.778976 6.599614 6.129389 5.550860 42 H 11.779429 4.885486 3.598455 2.547988 6.810836 43 H 6.636511 5.149126 4.649643 5.350337 5.912325 44 H 10.981475 6.956383 4.760066 5.184858 7.099872 45 H 4.581505 6.841118 5.911984 7.062821 6.674324 46 H 4.600254 5.557913 4.405690 5.942674 3.805801 47 H 2.671529 8.953386 7.688218 9.097357 8.165962 48 H 2.673887 8.037979 6.623034 8.282051 6.066586 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969676 4.804739 0.000000 39 H 3.118175 4.670086 2.432359 0.000000 40 H 4.977640 6.169028 6.054524 4.949560 0.000000 41 H 4.493121 6.262729 4.787557 2.503785 4.296846 42 H 6.390147 7.160933 4.508422 5.347941 4.604137 43 H 6.817051 5.601259 6.642726 8.325664 9.336504 44 H 7.238827 8.323603 3.674286 4.678565 7.084056 45 H 7.987597 6.718161 7.449232 9.299776 11.177812 46 H 5.511998 4.933252 4.312642 5.976707 9.459295 47 H 9.717383 8.516760 8.798563 10.733988 13.276858 48 H 7.828221 7.209827 6.383643 8.044729 11.889717 41 42 43 44 45 41 H 0.000000 42 H 6.216118 0.000000 43 H 10.467253 7.585158 0.000000 44 H 5.802068 4.162224 9.279740 0.000000 45 H 11.648123 9.216768 2.267010 10.098640 0.000000 46 H 8.453410 7.915322 4.784088 7.358505 4.293677 47 H 13.191753 11.096611 4.714174 11.250859 2.456485 48 H 10.495471 10.065927 6.340638 8.890892 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757728 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1739716324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 3495 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2299. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3153 597. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000165 -0.000000942 -0.000000594 2 9 0.000000088 -0.000000884 -0.000000324 3 9 0.000000055 0.000000130 -0.000000268 4 8 -0.000000052 0.000000447 0.000000173 5 7 0.000000086 -0.000000440 0.000000677 6 7 0.000000031 -0.000000048 -0.000000343 7 7 -0.000000303 0.000000033 0.000001245 8 7 -0.000000218 -0.000000329 0.000001377 9 7 -0.000000064 0.000001162 0.000000260 10 6 0.000000027 -0.000000016 -0.000000033 11 6 0.000000142 -0.000000199 -0.000000544 12 6 -0.000000059 -0.000000443 0.000000376 13 6 0.000000068 -0.000000008 0.000000021 14 6 0.000000111 0.000000346 -0.000000855 15 6 0.000000044 -0.000000269 -0.000000588 16 6 0.000000085 -0.000000416 -0.000000195 17 6 -0.000000078 0.000000469 -0.000000099 18 6 0.000000187 -0.000000215 -0.000000301 19 6 -0.000000014 -0.000000389 -0.000000367 20 6 -0.000000002 0.000000518 -0.000000072 21 6 -0.000000157 -0.000000701 0.000001086 22 6 0.000000091 -0.000000763 -0.000000604 23 6 0.000000029 0.000000075 -0.000000143 24 6 -0.000000036 0.000000018 -0.000000270 25 6 -0.000000204 -0.000000068 0.000001538 26 6 -0.000000001 -0.000000185 -0.000000308 27 6 -0.000000002 0.000000517 0.000000016 28 6 0.000000055 0.000000103 -0.000000195 29 6 -0.000000080 0.000000844 0.000000053 30 6 -0.000000040 0.000000594 0.000000082 31 6 -0.000000046 0.000000878 0.000000162 32 1 0.000000110 -0.000000493 -0.000000710 33 1 -0.000000056 -0.000000472 0.000000424 34 1 -0.000000003 -0.000000847 0.000000248 35 1 0.000000101 0.000000636 -0.000000782 36 1 0.000000110 0.000000408 -0.000000969 37 1 0.000000198 0.000000203 -0.000001297 38 1 -0.000000102 0.000000431 0.000000507 39 1 -0.000000043 0.000000801 0.000000084 40 1 0.000000106 -0.000000717 -0.000000393 41 1 -0.000000025 0.000000879 0.000000014 42 1 -0.000000134 -0.000001130 0.000001045 43 1 0.000000113 -0.000001058 -0.000000532 44 1 -0.000000298 0.000000248 0.000001834 45 1 0.000000096 -0.000000583 -0.000000406 46 1 -0.000000025 0.000000725 -0.000000047 47 1 0.000000022 -0.000000081 -0.000000180 48 1 -0.000000076 0.000001233 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001834 RMS 0.000000510 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 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 43 DE= -3.64D-11 DEPred=-3.46D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 -1 0 Eigenvalues --- 0.00152 0.00217 0.00298 0.00375 0.00536 Eigenvalues --- 0.00562 0.00957 0.01242 0.01498 0.01590 Eigenvalues --- 0.01807 0.01926 0.02007 0.02063 0.02077 Eigenvalues --- 0.02136 0.02142 0.02172 0.02175 0.02183 Eigenvalues --- 0.02203 0.02207 0.02211 0.02238 0.02247 Eigenvalues --- 0.02268 0.02276 0.02287 0.02341 0.02458 Eigenvalues --- 0.02483 0.02519 0.02726 0.02886 0.03910 Eigenvalues --- 0.04841 0.04913 0.05239 0.05568 0.05634 Eigenvalues --- 0.05708 0.05836 0.06003 0.06548 0.06582 Eigenvalues --- 0.07040 0.08239 0.08330 0.09325 0.12500 Eigenvalues --- 0.14339 0.15052 0.15318 0.15978 0.15988 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16010 Eigenvalues --- 0.16022 0.16049 0.16173 0.16811 0.17253 Eigenvalues --- 0.17802 0.18721 0.20374 0.21998 0.22240 Eigenvalues --- 0.22642 0.23078 0.23254 0.23960 0.24198 Eigenvalues --- 0.24396 0.24683 0.24828 0.24996 0.25020 Eigenvalues --- 0.25112 0.25404 0.25850 0.26731 0.26942 Eigenvalues --- 0.27820 0.28827 0.29339 0.31028 0.31264 Eigenvalues --- 0.31953 0.33068 0.33513 0.34425 0.34494 Eigenvalues --- 0.34506 0.34534 0.34783 0.34978 0.35321 Eigenvalues --- 0.35406 0.35419 0.35452 0.35491 0.35539 Eigenvalues --- 0.35579 0.35619 0.35852 0.35892 0.36061 Eigenvalues --- 0.36285 0.41256 0.42188 0.42500 0.42608 Eigenvalues --- 0.43035 0.44358 0.45025 0.45411 0.45758 Eigenvalues --- 0.46547 0.46798 0.47484 0.47694 0.47765 Eigenvalues --- 0.48571 0.48900 0.49726 0.51055 0.52315 Eigenvalues --- 0.53661 0.54075 0.55999 0.56870 0.61014 Eigenvalues --- 0.64027 0.67053 1.26683 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.03322449D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77900 0.22100 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 -0.00000 -0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 -0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 -0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 -0.00000 0.00000 -0.00000 2.45028 R11 2.59963 0.00000 -0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 -0.00000 -0.00000 -0.00000 2.50038 R13 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-0.00000 -0.00000 -3.14015 D97 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D98 -0.00264 -0.00000 -0.00000 0.00000 -0.00000 -0.00264 D99 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D100 3.13837 -0.00000 -0.00000 -0.00000 -0.00000 3.13837 D101 -3.13561 0.00000 0.00000 -0.00000 0.00000 -3.13561 D102 0.01473 0.00000 0.00000 -0.00000 0.00000 0.01473 D103 0.00511 -0.00000 0.00000 -0.00000 0.00000 0.00511 D104 -3.12773 0.00000 0.00000 -0.00000 0.00000 -3.12773 D105 3.13649 -0.00000 -0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 0.00000 -0.00000 0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 -0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 0.00000 -0.00000 0.00000 -0.00000 3.13932 D109 -0.00249 0.00000 -0.00000 0.00000 -0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13048 0.00000 -0.00000 0.00000 -0.00000 3.13048 D112 -0.00704 -0.00000 -0.00000 0.00000 -0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D119 3.13648 -0.00000 -0.00000 0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 -0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 -0.00000 0.00000 -3.14083 D124 -0.00097 -0.00000 -0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.990360D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726716 2.571942 2 9 0 -3.562987 -1.071724 1.753732 3 9 0 -7.004185 -1.083834 -1.411506 4 8 0 -0.860875 0.258428 -1.269404 5 7 0 -2.103446 2.031834 0.710581 6 7 0 1.541895 -1.033029 0.241349 7 7 0 -1.798960 2.729499 -0.403090 8 7 0 -3.482893 3.731118 0.711403 9 7 0 8.620906 0.986217 -1.665596 10 6 0 -1.547673 -0.221128 -0.144934 11 6 0 -0.889168 -1.576764 0.259140 12 6 0 -1.407279 0.798721 1.007979 13 6 0 -3.027265 -0.455958 -0.471873 14 6 0 -0.801482 -2.524473 -0.938157 15 6 0 0.471841 -1.400760 0.874606 16 6 0 -3.961824 -0.867180 0.477994 17 6 0 -3.505983 -0.269883 -1.770082 18 6 0 2.641013 -0.979577 1.066900 19 6 0 -5.299324 -1.084667 0.194704 20 6 0 -4.839758 -0.476114 -2.105839 21 6 0 -3.110421 2.639877 1.357006 22 6 0 2.392181 -1.322869 2.372489 23 6 0 -5.716753 -0.880302 -1.111863 24 6 0 3.933575 -0.568408 0.501219 25 6 0 -2.655855 3.736680 -0.357997 26 6 0 5.117459 -0.612745 1.250842 27 6 0 3.990419 -0.117207 -0.824673 28 6 0 6.322811 -0.213617 0.698902 29 6 0 5.191537 0.283536 -1.386911 30 6 0 6.367421 0.238936 -0.627059 31 6 0 7.609981 0.651014 -1.200512 32 1 0 -1.538711 -2.019641 1.021265 33 1 0 -0.345896 1.022473 1.144168 34 1 0 -1.815375 0.405592 1.939298 35 1 0 -0.137768 -2.106993 -1.696566 36 1 0 -1.789398 -2.680585 -1.379107 37 1 0 -0.406960 -3.493554 -0.621782 38 1 0 -1.036869 1.216799 -1.329809 39 1 0 -2.794836 0.038102 -2.528391 40 1 0 -5.988627 -1.401952 0.967905 41 1 0 -5.200509 -0.328870 -3.117465 42 1 0 -3.527696 2.261436 2.279952 43 1 0 3.074640 -1.355131 3.209627 44 1 0 -2.674816 4.499365 -1.124219 45 1 0 5.104035 -0.970023 2.275501 46 1 0 3.073651 -0.085900 -1.403022 47 1 0 7.234567 -0.252458 1.285422 48 1 0 5.227019 0.633249 -2.413297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429023 0.000000 3 F 8.732542 4.675545 0.000000 4 O 4.610890 4.267325 6.289843 0.000000 5 N 5.067338 3.584759 6.182870 2.934159 0.000000 6 N 2.560374 5.324342 8.704596 3.118259 4.785611 7 N 5.929267 4.713064 6.530910 2.781492 1.348967 8 N 7.147336 4.915298 6.331667 4.781020 2.188708 9 N 9.349953 12.820849 15.763665 9.517920 11.034095 10 C 3.857818 2.896539 5.667626 1.402176 2.473181 11 C 2.833109 3.104542 6.358261 2.388551 3.834090 12 C 3.665467 2.949880 6.381480 2.403528 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905296 14 C 3.915880 4.121002 6.385376 2.803175 5.017307 15 C 1.749067 4.142580 7.824175 3.020896 4.294381 16 C 5.218508 1.352190 3.587912 3.733133 3.451369 17 C 6.245474 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242583 9.959077 4.387960 5.630759 19 C 6.522256 2.333582 2.342320 4.862854 4.493590 20 C 7.387964 4.108671 2.352906 4.131669 4.659337 21 C 5.947335 3.760078 6.057399 4.198784 1.342230 22 C 1.712244 5.992492 10.132495 5.132860 5.850352 23 C 7.481952 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617123 11.115700 5.177404 6.576527 25 C 7.068713 5.329450 6.576869 4.018812 2.086508 26 C 4.705983 8.707106 12.419512 6.546072 7.708900 27 C 4.969021 8.038235 11.052604 4.886096 6.641579 28 C 6.079707 9.978878 13.521092 7.463404 8.720320 29 C 6.287103 9.399045 12.272161 6.053604 7.789274 30 C 6.764803 10.295581 13.459752 7.256807 8.761241 31 C 8.190137 11.684631 14.718290 8.480228 9.995479 32 H 2.772007 2.352180 6.055206 3.300943 4.102425 33 H 3.282723 3.886760 7.436452 2.583466 2.072628 34 H 3.387941 2.295875 6.353741 3.350895 2.058493 35 H 4.374433 4.970761 6.948079 2.510093 5.175725 36 H 4.787455 3.943188 5.453868 3.084151 5.164524 37 H 3.825919 4.633447 7.067800 3.834426 5.931539 38 H 5.200583 4.596394 6.395972 0.976267 2.442347 39 H 6.451723 4.489805 4.497199 2.318145 3.865737 40 H 6.925032 2.571052 2.606559 5.835774 5.191506 41 H 8.343610 5.192482 2.594902 4.753175 5.460646 42 H 5.848581 3.374626 6.074839 4.870513 2.131697 43 H 2.448293 6.801326 11.091041 6.176857 6.673030 44 H 8.005517 6.333125 7.070932 4.614868 3.127565 45 H 4.438825 8.683309 12.657645 7.046672 7.962908 46 H 4.892589 7.414979 10.127129 3.951824 5.979502 47 H 6.782687 10.838712 14.515739 8.504370 9.630520 48 H 7.110079 9.875994 12.391703 6.205758 8.090139 6 7 8 9 10 6 N 0.000000 7 N 5.072794 0.000000 8 N 6.940212 2.254099 0.000000 9 N 7.604354 10.639857 12.636714 0.000000 10 C 3.217736 2.972540 4.483151 10.352299 0.000000 11 C 2.491190 4.450862 5.924994 10.035685 1.560337 12 C 3.555370 2.423311 3.604869 10.380156 1.545644 13 C 4.660356 3.414762 4.374854 11.797658 1.533371 14 C 3.017789 5.374522 7.003101 10.081443 2.547822 15 C 1.296632 4.883450 6.480951 8.863269 2.551359 16 C 5.511300 4.288402 4.629060 12.897874 2.575567 17 C 5.487196 3.711992 4.708111 12.192216 2.545282 18 C 1.375665 5.969211 7.734291 6.862215 4.425933 19 C 6.841573 5.211312 5.172832 14.195847 3.864704 20 C 6.822385 4.735162 5.242016 13.547018 3.840310 21 C 6.031498 2.196793 1.321494 12.226804 3.589339 22 C 2.312736 6.456871 7.925811 7.773996 4.803509 23 C 7.385288 5.374210 5.438716 14.469243 4.330207 24 C 2.450213 6.675023 8.575203 5.392867 5.530118 25 C 6.382041 1.323146 1.351902 11.680762 4.115545 26 C 3.739034 7.857667 9.650191 4.830780 6.820963 27 C 2.823191 6.465167 8.545146 4.833850 5.580619 28 C 4.872161 8.708587 10.569433 3.508802 7.915594 29 C 4.207667 7.471124 9.567365 3.511694 6.871255 30 C 5.065346 8.540658 10.536389 2.591367 7.943099 31 C 6.460390 9.668720 11.670231 1.162168 9.259455 32 H 3.327431 4.964962 6.078411 10.930334 2.143536 33 H 2.933245 2.723847 4.167108 9.396788 2.156988 34 H 4.027893 3.299636 3.917584 11.056597 2.192822 35 H 2.780320 5.274874 7.146448 9.288879 2.819908 36 H 4.054359 5.497428 6.953279 11.040921 2.762343 37 H 3.255336 6.380586 7.964586 10.132140 3.498196 38 H 3.765673 1.930765 4.058495 9.666361 1.931964 39 H 5.256045 3.571035 4.960650 11.487493 2.702495 40 H 7.574480 6.041674 5.717771 15.035861 4.728089 41 H 7.565545 5.319021 5.839001 13.959544 4.710706 42 H 6.380451 3.225883 2.149958 12.836746 3.995458 43 H 3.356148 7.313543 8.666735 7.746662 5.822785 44 H 7.088922 2.102278 2.147719 11.841817 4.951011 45 H 4.102510 8.277238 9.913751 5.632717 7.117905 46 H 2.438707 5.715652 7.875829 5.656006 4.791421 47 H 5.840025 9.661664 11.448245 3.487801 8.898013 48 H 4.837744 7.602603 9.758232 3.493152 7.195268 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074131 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839253 4.483235 17 C 3.559972 3.641991 1.396117 3.617955 4.908802 18 C 3.670325 4.422045 5.896726 4.272906 2.218035 19 C 4.437994 4.399613 2.449868 4.856645 5.819668 20 C 4.734101 4.806556 2.440365 4.676209 6.160447 21 C 4.890739 2.532265 3.596652 6.104873 5.421444 22 C 3.911260 4.560583 6.181611 4.754336 2.436683 23 C 5.066586 5.087674 2.796963 5.185881 6.520402 24 C 4.932974 5.536296 7.029427 5.321537 3.579920 25 C 5.633358 3.472238 4.210597 6.555709 6.139632 26 C 6.163795 6.680076 8.326395 6.593958 4.726974 27 C 5.207237 5.773446 7.034707 5.363779 4.112839 28 C 7.352836 7.802220 9.426206 7.666522 5.972774 29 C 6.568498 7.038841 8.302581 6.633443 5.497894 30 C 7.532608 7.964462 9.421628 7.689368 6.300909 31 C 8.906689 9.284946 10.719482 8.994735 7.711610 32 H 1.094934 2.821456 2.624949 2.153531 2.108754 33 H 2.799009 1.093227 3.462237 4.138171 2.571656 34 H 2.758718 1.090160 2.832788 4.230012 3.102875 35 H 2.161141 4.167661 3.546122 1.090867 2.735198 36 H 2.170873 4.236717 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718686 38 H 3.217230 2.403591 2.737855 3.769074 3.739955 39 H 3.742952 3.874244 2.127765 3.615120 4.931722 40 H 5.151446 5.082649 3.426008 5.639114 6.461142 41 H 5.616615 5.716585 3.426120 5.377871 7.018627 42 H 5.077134 2.872911 3.899641 6.379137 5.602051 43 H 4.946339 5.438191 7.182980 5.796188 3.496994 44 H 6.482404 4.455074 5.010489 7.271746 6.979128 45 H 6.352348 6.865295 8.598277 6.900655 4.858525 46 H 4.548560 5.164709 6.182650 4.602108 3.699441 47 H 8.294703 8.709962 10.413198 8.642015 6.871814 48 H 7.030918 7.466352 8.549193 6.963481 6.128557 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630000 6.807180 0.000000 19 C 1.384363 2.782145 7.988788 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714431 4.289738 6.801735 4.473754 4.969034 22 C 6.646062 7.284092 1.372708 7.997421 8.548295 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901084 7.784276 1.469617 9.252400 9.152958 25 C 4.857979 4.332349 7.233963 5.526192 5.056878 26 C 9.115668 9.143702 2.510216 10.480816 10.508669 27 C 8.093057 7.557324 2.478433 9.395448 8.929850 28 C 10.307748 10.134310 3.778591 11.665632 11.512533 29 C 9.412015 8.723528 3.757900 10.697273 10.085673 30 C 10.446910 9.952361 4.270877 11.770309 11.326912 31 C 11.791054 11.168577 5.700055 13.099976 12.533396 32 H 2.737661 3.837112 4.307425 3.962271 4.801892 33 H 4.133946 4.488784 3.596638 5.466075 5.744832 34 H 2.891816 4.132060 4.747543 4.171616 5.127126 35 H 4.570476 3.837350 4.077920 5.591397 4.993594 36 H 3.384774 2.985131 5.339000 4.164543 3.833083 37 H 4.554603 4.616773 4.296728 5.514038 5.563907 38 H 4.020757 2.915577 4.908676 5.078328 4.234400 39 H 3.349589 1.084259 6.596229 3.866306 2.150506 40 H 2.152655 3.865446 8.640538 1.083350 3.409542 41 H 3.840761 2.165719 8.911891 3.398744 1.084071 42 H 3.636448 4.776067 7.073092 4.322422 5.333933 43 H 7.563844 8.323453 2.218187 8.904279 9.574160 44 H 5.746588 4.884025 7.942157 6.309439 5.514158 45 H 9.242911 9.538834 2.743590 10.610031 10.877458 46 H 7.324380 6.592433 2.662020 8.582365 7.954135 47 H 11.242286 11.166728 4.655877 12.608753 12.543524 48 H 9.749137 8.803107 4.626057 10.979836 10.132384 21 22 23 24 25 21 C 0.000000 22 C 6.856616 0.000000 23 C 5.027917 8.836933 0.000000 24 C 7.787384 2.539047 9.789186 0.000000 25 C 2.085868 7.650964 5.590522 7.917867 0.000000 26 C 8.848097 3.031420 11.092074 1.401956 9.051534 27 C 7.923583 3.772245 9.741355 1.401714 7.696960 28 C 9.877317 4.413749 12.193213 2.423510 9.866019 29 C 9.055602 4.954797 10.973649 2.423491 8.635069 30 C 9.976498 5.219105 12.145575 2.801503 9.681225 31 C 11.199263 6.624801 13.414717 4.230701 10.752607 32 H 4.928904 4.214641 4.827460 5.685283 6.023753 33 H 3.209968 3.808735 6.128323 4.610657 3.867729 34 H 2.647307 4.569328 5.117017 6.005596 4.132810 35 H 6.379165 4.855172 5.742102 4.875791 6.502387 36 H 6.126886 5.779573 4.328575 6.383521 6.555509 37 H 6.988796 4.638181 5.938280 5.353303 7.576502 38 H 3.680183 5.649363 5.132899 5.589718 3.148862 39 H 4.686698 7.264709 3.374555 7.403911 4.290618 40 H 4.977133 8.498062 2.161357 9.968084 6.266651 41 H 5.762189 9.422131 2.143135 9.827703 5.533409 42 H 1.081279 6.921036 5.115359 8.175725 3.145668 43 H 7.592580 1.080552 9.807616 2.948251 8.455356 44 H 3.131122 8.473478 6.180158 8.484999 1.081269 45 H 9.019551 2.736432 11.338948 2.163180 9.450093 46 H 7.300025 4.031002 8.831029 2.144392 6.966451 47 H 10.741950 5.077026 13.186275 3.407542 10.790482 48 H 9.367745 5.896308 11.124330 3.407547 8.717525 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807103 6.131722 8.072742 7.510004 8.386003 33 H 5.703820 4.896819 6.796899 6.133152 6.987116 34 H 7.040963 6.451364 8.255427 7.757279 8.577419 35 H 6.207849 4.664908 7.145783 5.849102 6.997478 36 H 7.674455 6.347014 8.729948 7.584163 8.696141 37 H 6.505765 5.547777 7.602106 6.796690 7.734581 38 H 6.919736 5.225740 7.767023 6.298196 7.501572 39 H 8.792645 6.997603 9.675240 8.071267 9.359612 40 H 11.137686 10.219847 12.371581 11.549117 12.566159 41 H 11.208173 9.474959 12.139392 10.552936 11.846582 42 H 9.168352 8.474591 10.279012 9.663487 10.509736 43 H 2.925933 4.318181 4.261151 5.319271 5.301285 44 H 9.617387 8.113435 10.319557 8.928703 10.008020 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302498 3.269919 0.000000 34 H 9.937604 2.607888 1.781051 0.000000 35 H 8.238949 3.058901 4.231624 4.727257 0.000000 36 H 9.973954 2.502295 4.707786 4.531774 1.776984 37 H 9.043435 2.480500 4.849413 4.872997 1.774874 38 H 8.666305 4.031617 2.575999 3.457050 3.462729 39 H 10.507099 4.290945 4.522607 4.588533 3.514737 40 H 13.922602 4.492899 6.144048 4.650468 6.467538 41 H 12.990132 5.778975 6.599614 6.129390 5.550858 42 H 11.779428 4.885485 3.598456 2.547988 6.810835 43 H 6.636510 5.149127 4.649644 5.350339 5.912325 44 H 10.981469 6.956383 4.760065 5.184858 7.099870 45 H 4.581505 6.841117 5.911997 7.062831 6.674317 46 H 4.600254 5.557914 4.405675 5.942663 3.805811 47 H 2.671529 8.953385 7.688226 9.097364 8.165958 48 H 2.673887 8.037980 6.623022 8.282042 6.066594 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969677 4.804739 0.000000 39 H 3.118175 4.670086 2.432359 0.000000 40 H 4.977639 6.169028 6.054524 4.949560 0.000000 41 H 4.493120 6.262728 4.787557 2.503785 4.296846 42 H 6.390145 7.160932 4.508421 5.347939 4.604135 43 H 6.817050 5.601258 6.642726 8.325665 9.336505 44 H 7.238827 8.323603 3.674286 4.678565 7.084057 45 H 7.987591 6.718149 7.449239 9.299777 11.177814 46 H 5.512006 4.933265 4.312628 5.976702 9.459291 47 H 9.717379 8.516752 8.798568 10.733988 13.276860 48 H 7.828227 7.209837 6.383632 8.044724 11.889713 41 42 43 44 45 41 H 0.000000 42 H 6.216115 0.000000 43 H 10.467253 7.585162 0.000000 44 H 5.802069 4.162224 9.279741 0.000000 45 H 11.648124 9.216785 2.267013 10.098655 0.000000 46 H 8.453406 7.915306 4.784087 7.358482 4.293677 47 H 13.191753 11.096623 4.714175 11.250869 2.456485 48 H 10.495468 10.065913 6.340636 8.890870 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757728 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740301325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3495 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1473 492. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000143 -0.000000945 -0.000000598 2 9 0.000000084 -0.000000883 -0.000000312 3 9 0.000000023 0.000000124 -0.000000269 4 8 -0.000000029 0.000000418 0.000000162 5 7 -0.000000108 -0.000000398 0.000000851 6 7 0.000000049 0.000000000 -0.000000364 7 7 -0.000000155 0.000000048 0.000001114 8 7 -0.000000159 -0.000000496 0.000001519 9 7 -0.000000127 0.000001121 0.000000292 10 6 -0.000000007 -0.000000047 -0.000000037 11 6 0.000000086 -0.000000156 -0.000000556 12 6 -0.000000032 -0.000000487 0.000000369 13 6 0.000000007 -0.000000006 -0.000000064 14 6 0.000000117 0.000000312 -0.000000901 15 6 0.000000111 -0.000000300 -0.000000542 16 6 0.000000077 -0.000000407 -0.000000250 17 6 -0.000000017 0.000000465 -0.000000004 18 6 0.000000086 -0.000000252 -0.000000370 19 6 0.000000046 -0.000000389 -0.000000304 20 6 0.000000002 0.000000523 -0.000000074 21 6 -0.000000177 -0.000000682 0.000001095 22 6 0.000000100 -0.000000771 -0.000000530 23 6 0.000000031 0.000000080 -0.000000172 24 6 0.000000016 0.000000029 -0.000000238 25 6 -0.000000284 -0.000000011 0.000001508 26 6 0.000000003 -0.000000179 -0.000000282 27 6 -0.000000032 0.000000519 -0.000000039 28 6 0.000000000 0.000000069 -0.000000037 29 6 -0.000000155 0.000000818 -0.000000001 30 6 -0.000000092 0.000000582 0.000000066 31 6 0.000000164 0.000000976 0.000000055 32 1 0.000000130 -0.000000482 -0.000000705 33 1 -0.000000040 -0.000000458 0.000000433 34 1 -0.000000000 -0.000000844 0.000000224 35 1 0.000000093 0.000000636 -0.000000767 36 1 0.000000129 0.000000415 -0.000000956 37 1 0.000000192 0.000000206 -0.000001290 38 1 -0.000000108 0.000000450 0.000000517 39 1 -0.000000050 0.000000799 0.000000096 40 1 0.000000096 -0.000000723 -0.000000395 41 1 -0.000000039 0.000000883 -0.000000006 42 1 -0.000000090 -0.000001078 0.000000948 43 1 0.000000123 -0.000001053 -0.000000525 44 1 -0.000000284 0.000000267 0.000001799 45 1 0.000000095 -0.000000554 -0.000000408 46 1 -0.000000013 0.000000699 -0.000000055 47 1 0.000000059 -0.000000054 -0.000000163 48 1 -0.000000063 0.000001218 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001799 RMS 0.000000507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000027 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 20 44 DE= 1.73D-11 DEPred=-2.99D-12 R=-5.78D+00 Trust test=-5.78D+00 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 -1 0 Eigenvalues --- 0.00161 0.00209 0.00305 0.00372 0.00536 Eigenvalues --- 0.00578 0.00957 0.01255 0.01497 0.01612 Eigenvalues --- 0.01807 0.01948 0.02009 0.02063 0.02077 Eigenvalues --- 0.02136 0.02144 0.02174 0.02175 0.02183 Eigenvalues --- 0.02206 0.02209 0.02212 0.02238 0.02248 Eigenvalues --- 0.02268 0.02276 0.02287 0.02343 0.02455 Eigenvalues --- 0.02484 0.02519 0.02733 0.02886 0.03910 Eigenvalues --- 0.04850 0.04914 0.05287 0.05570 0.05635 Eigenvalues --- 0.05713 0.05848 0.06026 0.06533 0.06594 Eigenvalues --- 0.07061 0.08234 0.08323 0.09351 0.12520 Eigenvalues --- 0.14560 0.14996 0.15363 0.15976 0.15995 Eigenvalues --- 0.16001 0.16004 0.16005 0.16005 0.16010 Eigenvalues --- 0.16027 0.16057 0.16182 0.16836 0.17298 Eigenvalues --- 0.17808 0.18796 0.20671 0.22017 0.22247 Eigenvalues --- 0.22646 0.23038 0.23295 0.24011 0.24200 Eigenvalues --- 0.24438 0.24707 0.24848 0.25000 0.25062 Eigenvalues --- 0.25097 0.25461 0.25851 0.26740 0.26956 Eigenvalues --- 0.27811 0.28832 0.29360 0.31111 0.31281 Eigenvalues --- 0.32056 0.33067 0.33727 0.34457 0.34504 Eigenvalues --- 0.34514 0.34539 0.34783 0.35153 0.35331 Eigenvalues --- 0.35405 0.35419 0.35457 0.35500 0.35540 Eigenvalues --- 0.35588 0.35623 0.35831 0.35886 0.36046 Eigenvalues --- 0.36312 0.41320 0.42157 0.42503 0.42593 Eigenvalues --- 0.43022 0.44390 0.45044 0.45599 0.46379 Eigenvalues --- 0.46729 0.46894 0.47540 0.47707 0.47774 Eigenvalues --- 0.48667 0.48902 0.49801 0.51008 0.52335 Eigenvalues --- 0.53680 0.54084 0.56101 0.56844 0.61025 Eigenvalues --- 0.64076 0.67154 1.26775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.22559564D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60761873D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 -0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 -0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 -0.00000 0.00000 0.00000 0.00000 1.94474 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 -0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 -0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 -0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 -0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 -0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92267 0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09006 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D3 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 -0.00000 0.00000 0.00001 0.00001 3.13229 D5 -2.79238 0.00000 0.00000 -0.00000 -0.00000 -2.79238 D6 -0.71241 -0.00000 0.00000 -0.00000 -0.00000 -0.71241 D7 1.41114 -0.00000 0.00000 -0.00000 -0.00000 1.41114 D8 3.10118 0.00000 0.00000 -0.00000 -0.00000 3.10117 D9 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D10 -0.99656 -0.00000 0.00000 -0.00000 -0.00000 -0.99656 D11 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3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D124 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-9.614301D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726691 2.571941 2 9 0 -3.562989 -1.071739 1.753724 3 9 0 -7.004178 -1.083842 -1.411524 4 8 0 -0.860875 0.258453 -1.269392 5 7 0 -2.103464 2.031833 0.710603 6 7 0 1.541900 -1.033025 0.241345 7 7 0 -1.798982 2.729511 -0.403061 8 7 0 -3.482928 3.731105 0.711434 9 7 0 8.620925 0.986161 -1.665613 10 6 0 -1.547675 -0.221117 -0.144930 11 6 0 -0.889163 -1.576753 0.259133 12 6 0 -1.407289 0.798724 1.007993 13 6 0 -3.027264 -0.455952 -0.471874 14 6 0 -0.801472 -2.524451 -0.938171 15 6 0 0.471845 -1.400747 0.874601 16 6 0 -3.961823 -0.867186 0.477986 17 6 0 -3.505980 -0.269869 -1.770083 18 6 0 2.641017 -0.979567 1.066899 19 6 0 -5.299322 -1.084679 0.194691 20 6 0 -4.839752 -0.476104 -2.105845 21 6 0 -3.110448 2.639862 1.357030 22 6 0 2.392180 -1.322848 2.372489 23 6 0 -5.716748 -0.880306 -1.111875 24 6 0 3.933582 -0.568409 0.501216 25 6 0 -2.655887 3.736682 -0.357964 26 6 0 5.117456 -0.612695 1.250857 27 6 0 3.990439 -0.117270 -0.824697 28 6 0 6.322811 -0.213581 0.698914 29 6 0 5.191560 0.283458 -1.386939 30 6 0 6.367434 0.238907 -0.627069 31 6 0 7.609998 0.650970 -1.200526 32 1 0 -1.538704 -2.019640 1.021254 33 1 0 -0.345908 1.022482 1.144184 34 1 0 -1.815383 0.405585 1.939309 35 1 0 -0.137763 -2.106960 -1.696579 36 1 0 -1.789388 -2.680568 -1.379121 37 1 0 -0.406941 -3.493532 -0.621806 38 1 0 -1.036877 1.216823 -1.329792 39 1 0 -2.794832 0.038126 -2.528388 40 1 0 -5.988625 -1.401974 0.967888 41 1 0 -5.200501 -0.328854 -3.117471 42 1 0 -3.527722 2.261409 2.279971 43 1 0 3.074637 -1.355111 3.209629 44 1 0 -2.674853 4.499374 -1.124179 45 1 0 5.104023 -0.969918 2.275535 46 1 0 3.073679 -0.085999 -1.403059 47 1 0 7.234559 -0.252383 1.285448 48 1 0 5.227051 0.633122 -2.413341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429019 0.000000 3 F 8.732540 4.675546 0.000000 4 O 4.610879 4.267324 6.289844 0.000000 5 N 5.067320 3.584756 6.182868 2.934158 0.000000 6 N 2.560373 5.324348 8.704598 3.118264 4.785629 7 N 5.929251 4.713060 6.530905 2.781492 1.348967 8 N 7.147318 4.915291 6.331656 4.781019 2.188708 9 N 9.349954 12.820865 15.763671 9.517935 11.034145 10 C 3.857809 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358260 2.388550 3.834090 12 C 3.665451 2.949879 6.381480 2.403527 1.446949 13 C 5.007361 2.370544 4.134373 2.416537 2.905294 14 C 3.915889 4.121001 6.385372 2.803175 5.017307 15 C 1.749068 4.142582 7.824175 3.020893 4.294383 16 C 5.218504 1.352190 3.587912 3.733132 3.451366 17 C 6.245468 3.614341 3.609503 2.743427 3.663152 18 C 2.536987 6.242589 9.959079 4.387961 5.630771 19 C 6.522254 2.333582 2.342320 4.862855 4.493587 20 C 7.387960 4.108671 2.352906 4.131669 4.659335 21 C 5.947317 3.760071 6.057392 4.198783 1.342230 22 C 1.712244 5.992492 10.132494 5.132853 5.850348 23 C 7.481949 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617131 11.115703 5.177410 6.576552 25 C 7.068696 5.329444 6.576860 4.018812 2.086508 26 C 4.705983 8.707107 12.419512 6.546067 7.708897 27 C 4.969022 8.038254 11.052612 4.886120 6.641645 28 C 6.079708 9.978883 13.521093 7.463404 8.720329 29 C 6.287105 9.399066 12.272169 6.053628 7.789344 30 C 6.764804 10.295595 13.459757 7.256819 8.761283 31 C 8.190138 11.684646 14.718296 8.480242 9.995526 32 H 2.772008 2.352181 6.055208 3.300943 4.102426 33 H 3.282706 3.886761 7.436452 2.583463 2.072628 34 H 3.387924 2.295877 6.353744 3.350894 2.058493 35 H 4.374443 4.970759 6.948071 2.510091 5.175723 36 H 4.787461 3.943185 5.453863 3.084156 5.164525 37 H 3.825934 4.633450 7.067800 3.834425 5.931540 38 H 5.200571 4.596393 6.395970 0.976267 2.442348 39 H 6.451718 4.489805 4.497198 2.318147 3.865737 40 H 6.925030 2.571051 2.606560 5.835774 5.191503 41 H 8.343605 5.192482 2.594902 4.753176 5.460644 42 H 5.848562 3.374618 6.074832 4.870511 2.131696 43 H 2.448292 6.801326 11.091040 6.176850 6.673025 44 H 8.005500 6.333119 7.070921 4.614868 3.127565 45 H 4.438826 8.683303 12.657643 7.046660 7.962876 46 H 4.892590 7.415006 10.127140 3.951864 5.979598 47 H 6.782687 10.838711 14.515737 8.504365 9.630513 48 H 7.110080 9.876020 12.391714 6.205791 8.090233 6 7 8 9 10 6 N 0.000000 7 N 5.072813 0.000000 8 N 6.940231 2.254099 0.000000 9 N 7.604353 10.639914 12.636784 0.000000 10 C 3.217744 2.972540 4.483149 10.352315 0.000000 11 C 2.491190 4.450863 5.924993 10.035684 1.560337 12 C 3.555386 2.423311 3.604869 10.380192 1.545644 13 C 4.660360 3.414759 4.374847 11.797670 1.533370 14 C 3.017782 5.374521 7.003098 10.081425 2.547822 15 C 1.296631 4.883452 6.480953 8.863269 2.551358 16 C 5.511305 4.288398 4.629052 12.897886 2.575566 17 C 5.487198 3.711989 4.708104 12.192225 2.545281 18 C 1.375665 5.969224 7.734306 6.862216 4.425937 19 C 6.841577 5.211308 5.172822 14.195858 3.864704 20 C 6.822386 4.735158 5.242008 13.547024 3.840310 21 C 6.031516 2.196793 1.321494 12.226864 3.589337 22 C 2.312736 6.456867 7.925808 7.773999 4.803505 23 C 7.385290 5.374205 5.438706 14.469250 4.330206 24 C 2.450213 6.675049 8.575233 5.392867 5.530126 25 C 6.382060 1.323146 1.351902 11.680830 4.115543 26 C 3.739036 7.857665 9.650190 4.830780 6.820962 27 C 2.823188 6.465241 8.545226 4.833850 5.580643 28 C 4.872162 8.708597 10.569447 3.508803 7.915597 29 C 4.207665 7.471202 9.567453 3.511695 6.871278 30 C 5.065346 8.540705 10.536445 2.591367 7.943112 31 C 6.460390 9.668774 11.670296 1.162168 9.259470 32 H 3.327430 4.964963 6.078409 10.930332 2.143537 33 H 2.933265 2.723847 4.167110 9.396828 2.156988 34 H 4.027907 3.299636 3.917584 11.056630 2.192823 35 H 2.780315 5.274873 7.146443 9.288863 2.819906 36 H 4.054355 5.497430 6.953276 11.040906 2.762345 37 H 3.255320 6.380586 7.964584 10.132105 3.498197 38 H 3.765684 1.930766 4.058495 9.666391 1.931965 39 H 5.256048 3.571033 4.960646 11.487501 2.702496 40 H 7.574483 6.041669 5.717760 15.035873 4.728088 41 H 7.565546 5.319017 5.838993 13.959548 4.710706 42 H 6.380467 3.225883 2.149958 12.836803 3.995455 43 H 3.356148 7.313537 8.666731 7.746667 5.822781 44 H 7.088942 2.102279 2.147719 11.841892 4.951009 45 H 4.102515 8.277206 9.913715 5.632716 7.117896 46 H 2.438702 5.715760 7.875941 5.656006 4.791457 47 H 5.840027 9.661657 11.448240 3.487802 8.898011 48 H 4.837741 7.602711 9.758353 3.493152 7.195299 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074129 0.000000 15 C 1.504035 2.895964 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839251 4.483236 17 C 3.559971 3.641991 1.396117 3.617952 4.908801 18 C 3.670325 4.422055 5.896728 4.272904 2.218035 19 C 4.437994 4.399613 2.449868 4.856642 5.819668 20 C 4.734100 4.806556 2.440365 4.676205 6.160445 21 C 4.890738 2.532265 3.596647 6.104870 5.421446 22 C 3.911260 4.560579 6.181608 4.754339 2.436683 23 C 5.066585 5.087674 2.796963 5.185878 6.520401 24 C 4.932974 5.536314 7.029433 5.321529 3.579920 25 C 5.633358 3.472238 4.210591 6.555706 6.139634 26 C 6.163797 6.680073 8.326394 6.593964 4.726976 27 C 5.207235 5.773496 7.034724 5.363749 4.112837 28 C 7.352837 7.802226 9.426208 7.666523 5.972775 29 C 6.568495 7.038892 8.302598 6.633413 5.497892 30 C 7.532608 7.964493 9.421638 7.689353 6.300909 31 C 8.906688 9.284979 10.719494 8.994718 7.711610 32 H 1.094934 2.821457 2.624950 2.153531 2.108754 33 H 2.799011 1.093227 3.462236 4.138173 2.571660 34 H 2.758720 1.090160 2.832790 4.230014 3.102878 35 H 2.161141 4.167661 3.546117 1.090867 2.735201 36 H 2.170873 4.236718 2.702656 1.093063 3.439531 37 H 2.163939 4.698978 4.014407 1.093096 2.718684 38 H 3.217230 2.403591 2.737853 3.769073 3.739955 39 H 3.742951 3.874245 2.127766 3.615118 4.931721 40 H 5.151445 5.082649 3.426008 5.639111 6.461143 41 H 5.616613 5.716585 3.426120 5.377866 7.018625 42 H 5.077131 2.872910 3.899635 6.379132 5.602052 43 H 4.946338 5.438186 7.182976 5.796191 3.496994 44 H 6.482404 4.455074 5.010484 7.271744 6.979130 45 H 6.352354 6.865270 8.598270 6.900678 4.858529 46 H 4.548554 5.164782 6.182675 4.602060 3.699438 47 H 8.294706 8.709956 10.413195 8.642024 6.871815 48 H 7.030913 7.466419 8.549216 6.963439 6.128554 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630004 6.807180 0.000000 19 C 1.384363 2.782145 7.988791 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714424 4.289733 6.801749 4.473747 4.969028 22 C 6.646061 7.284089 1.372708 7.997420 8.548292 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901091 7.784279 1.469616 9.252406 9.152960 25 C 4.857972 4.332342 7.233978 5.526184 5.056870 26 C 9.115668 9.143700 2.510216 10.480817 10.508668 27 C 8.093073 7.557336 2.478432 9.395461 8.929859 28 C 10.307750 10.134310 3.778592 11.665635 11.512533 29 C 9.412032 8.723540 3.757901 10.697287 10.085682 30 C 10.446921 9.952368 4.270877 11.770318 11.326917 31 C 11.791066 11.168585 5.700056 13.099987 12.533402 32 H 2.737663 3.837113 4.307425 3.962273 4.801892 33 H 4.133946 4.488783 3.596650 5.466075 5.744831 34 H 2.891819 4.132062 4.747552 4.171619 5.127129 35 H 4.570471 3.837341 4.077921 5.591391 4.993585 36 H 3.384771 2.985131 5.338999 4.164539 3.833081 37 H 4.554604 4.616772 4.296719 5.514039 5.563906 38 H 4.020755 2.915575 4.908682 5.078327 4.234398 39 H 3.349589 1.084259 6.596230 3.866306 2.150505 40 H 2.152655 3.865446 8.640541 1.083350 3.409542 41 H 3.840760 2.165719 8.911890 3.398743 1.084071 42 H 3.636440 4.776063 7.073105 4.322414 5.333927 43 H 7.563843 8.323449 2.218187 8.904279 9.574157 44 H 5.746581 4.884018 7.942171 6.309430 5.514149 45 H 9.242906 9.538828 2.743591 10.610027 10.877454 46 H 7.324403 6.592451 2.662020 8.582384 7.954148 47 H 11.242285 11.166725 4.655877 12.608753 12.543521 48 H 9.749160 8.803124 4.626057 10.979854 10.132397 21 22 23 24 25 21 C 0.000000 22 C 6.856613 0.000000 23 C 5.027910 8.836931 0.000000 24 C 7.787411 2.539048 9.789189 0.000000 25 C 2.085868 7.650961 5.590513 7.917897 0.000000 26 C 8.848095 3.031419 11.092074 1.401956 9.051532 27 C 7.923654 3.772247 9.741364 1.401714 7.697041 28 C 9.877329 4.413750 12.193214 2.423510 9.866032 29 C 9.055679 4.954800 10.973659 2.423491 8.635159 30 C 9.976546 5.219107 12.145581 2.801504 9.681279 31 C 11.199318 6.624803 13.414724 4.230702 10.752670 32 H 4.928903 4.214642 4.827461 5.685282 6.023752 33 H 3.209969 3.808731 6.128322 4.610680 3.867730 34 H 2.647307 4.569323 5.117019 6.005612 4.132810 35 H 6.379161 4.855178 5.742093 4.875786 6.502383 36 H 6.126883 5.779575 4.328571 6.383515 6.555508 37 H 6.988795 4.638184 5.938280 5.353285 7.576501 38 H 3.680183 5.649358 5.132897 5.589732 3.148862 39 H 4.686695 7.264705 3.374555 7.403914 4.290614 40 H 4.977125 8.498062 2.161358 9.968089 6.266643 41 H 5.762184 9.422128 2.143135 9.827703 5.533401 42 H 1.081279 6.921033 5.115352 8.175750 3.145668 43 H 7.592575 1.080552 9.807614 2.948252 8.455352 44 H 3.131122 8.473475 6.180148 8.485030 1.081269 45 H 9.019517 2.736431 11.338945 2.163181 9.450058 46 H 7.300125 4.031005 8.831043 2.144392 6.966566 47 H 10.741944 5.077026 13.186274 3.407542 10.790476 48 H 9.367849 5.896311 11.124344 3.407547 8.717647 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424367 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807105 6.131718 8.072743 7.510000 8.386002 33 H 5.703816 4.896879 6.796906 6.133211 6.987152 34 H 7.040960 6.451409 8.255432 7.757325 8.577446 35 H 6.207861 4.664879 7.145788 5.849073 6.997466 36 H 7.674463 6.346990 8.729950 7.584137 8.696129 37 H 6.505771 5.547725 7.602101 6.796638 7.734552 38 H 6.919732 5.225785 7.767027 6.298242 7.501597 39 H 8.792643 6.997615 9.675239 8.071279 9.359618 40 H 11.137686 10.219860 12.371584 11.549130 12.566168 41 H 11.208171 9.474965 12.139391 10.552942 11.846585 42 H 9.168350 8.474657 10.279023 9.663559 10.509782 43 H 2.925932 4.318185 4.261152 5.319276 5.301289 44 H 9.617386 8.113520 10.319572 8.928798 10.008079 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872374 1.084810 3.406262 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302537 3.269921 0.000000 34 H 9.937635 2.607890 1.781051 0.000000 35 H 8.238935 3.058901 4.231626 4.727258 0.000000 36 H 9.973941 2.502293 4.707789 4.531776 1.776983 37 H 9.043402 2.480502 4.849415 4.873000 1.774873 38 H 8.666334 4.031618 2.575998 3.457051 3.462726 39 H 10.507106 4.290947 4.522607 4.588536 3.514729 40 H 13.922612 4.492900 6.144048 4.650470 6.467532 41 H 12.990135 5.778976 6.599613 6.129392 5.550848 42 H 11.779481 4.885482 3.598457 2.547987 6.810830 43 H 6.636514 5.149126 4.649639 5.350333 5.912332 44 H 10.981539 6.956383 4.760066 5.184858 7.099867 45 H 4.581505 6.841123 5.911967 7.062807 6.674344 46 H 4.600254 5.557908 4.405763 5.942727 3.805758 47 H 2.671529 8.953387 7.688219 9.097357 8.165971 48 H 2.673887 8.037975 6.623100 8.282102 6.066550 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969681 4.804738 0.000000 39 H 3.118178 4.670084 2.432358 0.000000 40 H 4.977634 6.169030 6.054522 4.949560 0.000000 41 H 4.493118 6.262726 4.787555 2.503784 4.296846 42 H 6.390140 7.160930 4.508421 5.347937 4.604126 43 H 6.817052 5.601261 6.642721 8.325661 9.336505 44 H 7.238826 8.323601 3.674286 4.678560 7.084047 45 H 7.987612 6.718180 7.449220 9.299771 11.177811 46 H 5.511966 4.933188 4.312700 5.976721 9.459309 47 H 9.717388 8.516760 8.798562 10.733985 13.276860 48 H 7.828191 7.209767 6.383696 8.044742 11.889731 41 42 43 44 45 41 H 0.000000 42 H 6.216111 0.000000 43 H 10.467250 7.585158 0.000000 44 H 5.802060 4.162224 9.279737 0.000000 45 H 11.648120 9.216752 2.267005 10.098620 0.000000 46 H 8.453415 7.915398 4.784092 7.358603 4.293678 47 H 13.191750 11.096617 4.714174 11.250864 2.456484 48 H 10.495477 10.066009 6.340642 8.891003 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757735 0.0628112 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735787139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3139. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2345 2258. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3307 2883. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000002 -0.000000987 -0.000000754 2 9 0.000000050 -0.000000870 -0.000000359 3 9 0.000000130 0.000000130 -0.000000200 4 8 -0.000000054 0.000000356 0.000000014 5 7 -0.000000234 -0.000000504 0.000000950 6 7 0.000000202 0.000000144 -0.000000422 7 7 0.000000032 0.000000017 0.000000843 8 7 -0.000000202 -0.000000626 0.000001504 9 7 -0.000000075 0.000001126 0.000000283 10 6 0.000000128 -0.000000018 0.000000015 11 6 -0.000000015 -0.000000048 -0.000000417 12 6 -0.000000051 -0.000000364 0.000000365 13 6 -0.000000048 0.000000005 -0.000000364 14 6 0.000000188 0.000000098 -0.000001057 15 6 0.000000184 -0.000000459 -0.000000294 16 6 -0.000000188 -0.000000515 -0.000000016 17 6 -0.000000032 0.000000456 -0.000000019 18 6 -0.000000209 -0.000000414 -0.000000531 19 6 0.000000353 -0.000000359 -0.000000082 20 6 -0.000000082 0.000000490 0.000000034 21 6 -0.000000097 -0.000000652 0.000001194 22 6 0.000000232 -0.000000712 -0.000000368 23 6 -0.000000077 0.000000140 -0.000000531 24 6 0.000000145 0.000000081 -0.000000146 25 6 -0.000000378 0.000000099 0.000001731 26 6 0.000000193 -0.000000231 -0.000000211 27 6 -0.000000062 0.000000687 -0.000000346 28 6 -0.000000086 0.000000003 0.000000125 29 6 -0.000000124 0.000000797 0.000000105 30 6 0.000000056 0.000000653 -0.000000135 31 6 -0.000000126 0.000000922 0.000000161 32 1 0.000000160 -0.000000393 -0.000000728 33 1 -0.000000034 -0.000000451 0.000000456 34 1 -0.000000008 -0.000000905 0.000000180 35 1 0.000000097 0.000000680 -0.000000747 36 1 0.000000146 0.000000457 -0.000000917 37 1 0.000000132 0.000000258 -0.000001248 38 1 -0.000000109 0.000000463 0.000000590 39 1 0.000000006 0.000000796 0.000000149 40 1 0.000000047 -0.000000738 -0.000000404 41 1 -0.000000062 0.000000881 -0.000000026 42 1 -0.000000107 -0.000000998 0.000000894 43 1 0.000000159 -0.000001010 -0.000000531 44 1 -0.000000240 0.000000241 0.000001755 45 1 0.000000070 -0.000000586 -0.000000459 46 1 0.000000007 0.000000692 -0.000000012 47 1 0.000000079 -0.000000073 -0.000000168 48 1 -0.000000099 0.000001243 0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001755 RMS 0.000000518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000054 Search for a local minimum. Step number 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 20 45 DE= -1.68D-11 DEPred=-9.61D-12 R= 1.75D+00 Trust test= 1.75D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 -1 0 Eigenvalues --- 0.00144 0.00248 0.00300 0.00370 0.00535 Eigenvalues --- 0.00589 0.00955 0.01245 0.01498 0.01607 Eigenvalues --- 0.01806 0.01957 0.02007 0.02066 0.02077 Eigenvalues --- 0.02136 0.02144 0.02172 0.02175 0.02183 Eigenvalues --- 0.02206 0.02207 0.02212 0.02238 0.02248 Eigenvalues --- 0.02268 0.02276 0.02288 0.02351 0.02457 Eigenvalues --- 0.02487 0.02519 0.02732 0.02890 0.03909 Eigenvalues --- 0.04843 0.04915 0.05248 0.05570 0.05635 Eigenvalues --- 0.05717 0.05845 0.06026 0.06527 0.06587 Eigenvalues --- 0.07053 0.08252 0.08320 0.09369 0.12499 Eigenvalues --- 0.14696 0.15078 0.15457 0.15976 0.15997 Eigenvalues --- 0.16001 0.16005 0.16005 0.16006 0.16012 Eigenvalues --- 0.16037 0.16065 0.16207 0.16883 0.17342 Eigenvalues --- 0.17820 0.18818 0.20588 0.22029 0.22295 Eigenvalues --- 0.22653 0.23091 0.23306 0.23999 0.24198 Eigenvalues --- 0.24521 0.24721 0.24880 0.24999 0.25079 Eigenvalues --- 0.25270 0.25516 0.25852 0.26739 0.26974 Eigenvalues --- 0.27822 0.28835 0.29356 0.31125 0.31259 Eigenvalues --- 0.32165 0.33087 0.33828 0.34465 0.34503 Eigenvalues --- 0.34524 0.34571 0.34784 0.35167 0.35332 Eigenvalues --- 0.35405 0.35420 0.35455 0.35507 0.35539 Eigenvalues --- 0.35594 0.35633 0.35853 0.35897 0.36054 Eigenvalues --- 0.36364 0.41313 0.42155 0.42505 0.42622 Eigenvalues --- 0.43022 0.44574 0.45073 0.45600 0.46488 Eigenvalues --- 0.46766 0.47338 0.47621 0.47743 0.47872 Eigenvalues --- 0.48850 0.48915 0.49739 0.51033 0.52367 Eigenvalues --- 0.53670 0.54095 0.56155 0.56869 0.61043 Eigenvalues --- 0.64126 0.67144 1.26767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.22328529D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43501013D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 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D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.701769D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726731 2.571939 2 9 0 -3.562984 -1.071719 1.753736 3 9 0 -7.004190 -1.083829 -1.411494 4 8 0 -0.860876 0.258418 -1.269411 5 7 0 -2.103438 2.031833 0.710571 6 7 0 1.541892 -1.033031 0.241350 7 7 0 -1.798952 2.729494 -0.403103 8 7 0 -3.482874 3.731126 0.711393 9 7 0 8.620898 0.986243 -1.665586 10 6 0 -1.547673 -0.221133 -0.144938 11 6 0 -0.889170 -1.576769 0.259140 12 6 0 -1.407274 0.798720 1.007972 13 6 0 -3.027266 -0.455961 -0.471872 14 6 0 -0.801486 -2.524481 -0.938155 15 6 0 0.471840 -1.400766 0.874605 16 6 0 -3.961824 -0.867177 0.477998 17 6 0 -3.505987 -0.269888 -1.770081 18 6 0 2.641011 -0.979583 1.066900 19 6 0 -5.299325 -1.084662 0.194711 20 6 0 -4.839763 -0.476117 -2.105834 21 6 0 -3.110406 2.639885 1.356999 22 6 0 2.392180 -1.322881 2.372487 23 6 0 -5.716757 -0.880300 -1.111855 24 6 0 3.933572 -0.568408 0.501220 25 6 0 -2.655840 3.736680 -0.358010 26 6 0 5.117458 -0.612758 1.250840 27 6 0 3.990413 -0.117189 -0.824665 28 6 0 6.322809 -0.213624 0.698902 29 6 0 5.191529 0.283561 -1.386901 30 6 0 6.367416 0.238949 -0.627053 31 6 0 7.609974 0.651034 -1.200504 32 1 0 -1.538713 -2.019643 1.021266 33 1 0 -0.345891 1.022469 1.144159 34 1 0 -1.815371 0.405594 1.939292 35 1 0 -0.137770 -2.107005 -1.696564 36 1 0 -1.789402 -2.680591 -1.379105 37 1 0 -0.406967 -3.493563 -0.621777 38 1 0 -1.036866 1.216790 -1.329818 39 1 0 -2.794840 0.038092 -2.528392 40 1 0 -5.988627 -1.401943 0.967915 41 1 0 -5.200515 -0.328875 -3.117460 42 1 0 -3.527680 2.261449 2.279947 43 1 0 3.074639 -1.355146 3.209625 44 1 0 -2.674800 4.499363 -1.124234 45 1 0 5.104037 -0.970052 2.275493 46 1 0 3.073643 -0.085872 -1.403011 47 1 0 7.234567 -0.252475 1.285418 48 1 0 5.227009 0.633288 -2.413282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732541 4.675545 0.000000 4 O 4.610896 4.267325 6.289843 0.000000 5 N 5.067347 3.584760 6.182871 2.934159 0.000000 6 N 2.560374 5.324338 8.704596 3.118258 4.785603 7 N 5.929276 4.713065 6.530910 2.781491 1.348967 8 N 7.147344 4.915304 6.331675 4.781021 2.188708 9 N 9.349953 12.820841 15.763666 9.517916 11.034073 10 C 3.857822 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104541 6.358261 2.388551 3.834090 12 C 3.665476 2.949880 6.381479 2.403529 1.446949 13 C 5.007369 2.370545 4.134372 2.416537 2.905297 14 C 3.915875 4.121003 6.385379 2.803174 5.017307 15 C 1.749067 4.142577 7.824175 3.020898 4.294380 16 C 5.218508 1.352190 3.587912 3.733132 3.451370 17 C 6.245476 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242579 9.959077 4.387962 5.630754 19 C 6.522255 2.333582 2.342320 4.862854 4.493591 20 C 7.387965 4.108671 2.352906 4.131668 4.659337 21 C 5.947343 3.760084 6.057405 4.198785 1.342230 22 C 1.712244 5.992488 10.132494 5.132865 5.850355 23 C 7.481951 3.589845 1.337420 4.990098 4.985763 24 C 3.978311 7.617118 11.115700 5.177404 6.576517 25 C 7.068722 5.329454 6.576875 4.018813 2.086508 26 C 4.705983 8.707102 12.419512 6.546074 7.708896 27 C 4.969021 8.038227 11.052604 4.886091 6.641555 28 C 6.079707 9.978873 13.521092 7.463405 8.720312 29 C 6.287103 9.399037 12.272161 6.053598 7.789248 30 C 6.764802 10.295574 13.459752 7.256804 8.761223 31 C 8.190137 11.684623 14.718291 8.480224 9.995458 32 H 2.772005 2.352179 6.055205 3.300943 4.102426 33 H 3.282733 3.886759 7.436451 2.583467 2.072628 34 H 3.387949 2.295874 6.353739 3.350895 2.058493 35 H 4.374429 4.970762 6.948084 2.510093 5.175725 36 H 4.787451 3.943191 5.453871 3.084148 5.164524 37 H 3.825911 4.633447 7.067802 3.834425 5.931539 38 H 5.200589 4.596395 6.395973 0.976267 2.442346 39 H 6.451726 4.489805 4.497199 2.318144 3.865737 40 H 6.925030 2.571052 2.606559 5.835774 5.191507 41 H 8.343611 5.192482 2.594902 4.753174 5.460646 42 H 5.848588 3.374634 6.074846 4.870515 2.131697 43 H 2.448293 6.801323 11.091040 6.176863 6.673034 44 H 8.005525 6.333129 7.070938 4.614868 3.127565 45 H 4.438825 8.683307 12.657645 7.046678 7.962913 46 H 4.892588 7.414970 10.127128 3.951813 5.979471 47 H 6.782687 10.838708 14.515739 8.504373 9.630516 48 H 7.110078 9.875984 12.391703 6.205748 8.090107 6 7 8 9 10 6 N 0.000000 7 N 5.072786 0.000000 8 N 6.940203 2.254099 0.000000 9 N 7.604354 10.639834 12.636681 0.000000 10 C 3.217734 2.972540 4.483153 10.352293 0.000000 11 C 2.491190 4.450861 5.924996 10.035686 1.560337 12 C 3.555363 2.423311 3.604869 10.380141 1.545644 13 C 4.660354 3.414763 4.374859 11.797654 1.533371 14 C 3.017793 5.374521 7.003104 10.081452 2.547822 15 C 1.296632 4.883450 6.480950 8.863269 2.551359 16 C 5.511298 4.288403 4.629067 12.897869 2.575567 17 C 5.487196 3.711993 4.708117 12.192216 2.545282 18 C 1.375665 5.969207 7.734283 6.862215 4.425932 19 C 6.841571 5.211313 5.172840 14.195844 3.864704 20 C 6.822385 4.735162 5.242023 13.547018 3.840310 21 C 6.031490 2.196794 1.321494 12.226776 3.589342 22 C 2.312736 6.456875 7.925811 7.773996 4.803511 23 C 7.385288 5.374210 5.438724 14.469242 4.330207 24 C 2.450213 6.675013 8.575188 5.392867 5.530115 25 C 6.382032 1.323146 1.351902 11.680732 4.115546 26 C 3.739033 7.857665 9.650183 4.830780 6.820963 27 C 2.823191 6.465142 8.545116 4.833850 5.580612 28 C 4.872161 8.708580 10.569419 3.508803 7.915593 29 C 4.207667 7.471096 9.567331 3.511695 6.871247 30 C 5.065346 8.540640 10.536363 2.591367 7.943094 31 C 6.460390 9.668699 11.670202 1.162167 9.259449 32 H 3.327432 4.964962 6.078415 10.930335 2.143536 33 H 2.933235 2.723847 4.167107 9.396770 2.156988 34 H 4.027886 3.299636 3.917585 11.056582 2.192821 35 H 2.780323 5.274873 7.146450 9.288887 2.819908 36 H 4.054362 5.497426 6.953283 11.040929 2.762342 37 H 3.255342 6.380586 7.964589 10.132154 3.498196 38 H 3.765668 1.930764 4.058495 9.666349 1.931964 39 H 5.256046 3.571035 4.960655 11.487493 2.702495 40 H 7.574478 6.041675 5.717779 15.035857 4.728089 41 H 7.565547 5.319021 5.839008 13.959547 4.710706 42 H 6.380442 3.225884 2.149958 12.836718 3.995461 43 H 3.356149 7.313548 8.666736 7.746662 5.822787 44 H 7.088913 2.102278 2.147719 11.841785 4.951012 45 H 4.102509 8.277244 9.913754 5.632717 7.117908 46 H 2.438708 5.715618 7.875792 5.656007 4.791410 47 H 5.840025 9.661661 11.448236 3.487802 8.898013 48 H 4.837745 7.602566 9.758189 3.493153 7.195258 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074133 0.000000 15 C 1.504035 2.895961 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839255 4.483234 17 C 3.559972 3.641991 1.396117 3.617957 4.908803 18 C 3.670325 4.422041 5.896725 4.272908 2.218035 19 C 4.437994 4.399612 2.449868 4.856647 5.819667 20 C 4.734102 4.806555 2.440365 4.676211 6.160447 21 C 4.890741 2.532265 3.596657 6.104876 5.421443 22 C 3.911260 4.560586 6.181612 4.754334 2.436683 23 C 5.066586 5.087673 2.796963 5.185884 6.520401 24 C 4.932974 5.536287 7.029426 5.321541 3.579920 25 C 5.633359 3.472238 4.210601 6.555710 6.139631 26 C 6.163794 6.680073 8.326395 6.593958 4.726973 27 C 5.207238 5.773428 7.034703 5.363789 4.112839 28 C 7.352836 7.802214 9.426205 7.666524 5.972773 29 C 6.568499 7.038822 8.302576 6.633453 5.497894 30 C 7.532609 7.964449 9.421625 7.689374 6.300909 31 C 8.906689 9.284931 10.719479 8.994742 7.711610 32 H 1.094934 2.821457 2.624948 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138170 2.571655 34 H 2.758717 1.090160 2.832787 4.230012 3.102874 35 H 2.161141 4.167660 3.546125 1.090867 2.735198 36 H 2.170873 4.236716 2.702658 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718687 38 H 3.217230 2.403590 2.737856 3.769073 3.739956 39 H 3.742952 3.874244 2.127765 3.615121 4.931724 40 H 5.151446 5.082649 3.426008 5.639116 6.461141 41 H 5.616615 5.716585 3.426120 5.377873 7.018628 42 H 5.077136 2.872911 3.899646 6.379141 5.602050 43 H 4.946339 5.438195 7.182981 5.796186 3.496994 44 H 6.482404 4.455074 5.010493 7.271747 6.979127 45 H 6.352347 6.865299 8.598279 6.900651 4.858524 46 H 4.548561 5.164684 6.182644 4.602123 3.699441 47 H 8.294703 8.709960 10.413198 8.642016 6.871813 48 H 7.030919 7.466328 8.549186 6.963495 6.128557 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629998 6.807181 0.000000 19 C 1.384363 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714437 4.289743 6.801728 4.473761 4.969039 22 C 6.646060 7.284094 1.372708 7.997419 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901081 7.784276 1.469617 9.252398 9.152959 25 C 4.857984 4.332353 7.233957 5.526197 5.056882 26 C 9.115666 9.143703 2.510216 10.480815 10.508671 27 C 8.093051 7.557323 2.478433 9.395444 8.929850 28 C 10.307745 10.134311 3.778591 11.665630 11.512535 29 C 9.412009 8.723526 3.757900 10.697269 10.085673 30 C 10.446906 9.952361 4.270877 11.770305 11.326913 31 C 11.791050 11.168577 5.700055 13.099973 12.533397 32 H 2.737660 3.837111 4.307424 3.962270 4.801891 33 H 4.133946 4.488785 3.596632 5.466074 5.744832 34 H 2.891814 4.132058 4.747539 4.171614 5.127124 35 H 4.570479 3.837354 4.077921 5.591400 4.993599 36 H 3.384777 2.985132 5.339002 4.164546 3.833085 37 H 4.554603 4.616773 4.296731 5.514038 5.563909 38 H 4.020758 2.915579 4.908675 5.078330 4.234401 39 H 3.349589 1.084259 6.596231 3.866306 2.150506 40 H 2.152655 3.865446 8.640535 1.083350 3.409542 41 H 3.840761 2.165719 8.911893 3.398744 1.084071 42 H 3.636455 4.776072 7.073084 4.322430 5.333939 43 H 7.563843 8.323455 2.218187 8.904277 9.574161 44 H 5.746593 4.884029 7.942151 6.309444 5.514163 45 H 9.242911 9.538836 2.743589 10.610030 10.877461 46 H 7.324373 6.592430 2.662020 8.582360 7.954134 47 H 11.242284 11.166730 4.655877 12.608752 12.543526 48 H 9.749130 8.803104 4.626057 10.979831 10.132383 21 22 23 24 25 21 C 0.000000 22 C 6.856616 0.000000 23 C 5.027923 8.836932 0.000000 24 C 7.787370 2.539047 9.789185 0.000000 25 C 2.085868 7.650966 5.590527 7.917854 0.000000 26 C 8.848090 3.031420 11.092074 1.401956 9.051529 27 C 7.923556 3.772244 9.741353 1.401714 7.696931 28 C 9.877305 4.413749 12.193213 2.423510 9.866008 29 C 9.055572 4.954797 10.973647 2.423491 8.635037 30 C 9.976475 5.219105 12.145574 2.801503 9.681201 31 C 11.199237 6.624801 13.414716 4.230702 10.752579 32 H 4.928908 4.214641 4.827458 5.685283 6.023755 33 H 3.209966 3.808738 6.128322 4.610647 3.867728 34 H 2.647308 4.569329 5.117014 6.005587 4.132810 35 H 6.379167 4.855170 5.742106 4.875794 6.502388 36 H 6.126890 5.779572 4.328578 6.383524 6.555511 37 H 6.988799 4.638179 5.938281 5.353311 7.576504 38 H 3.680184 5.649367 5.132901 5.589713 3.148862 39 H 4.686701 7.264712 3.374555 7.403913 4.290621 40 H 4.977139 8.498059 2.161358 9.968081 6.266657 41 H 5.762194 9.422133 2.143135 9.827705 5.533414 42 H 1.081279 6.921035 5.115366 8.175711 3.145668 43 H 7.592581 1.080552 9.807616 2.948250 8.455360 44 H 3.131122 8.473480 6.180164 8.484986 1.081269 45 H 9.019553 2.736433 11.338949 2.163180 9.450098 46 H 7.299991 4.031001 8.831026 2.144392 6.966413 47 H 10.741942 5.077027 13.186276 3.407542 10.790476 48 H 9.367707 5.896307 11.124328 3.407547 8.717482 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807102 6.131723 8.072742 7.510005 8.386004 33 H 5.703816 4.896796 6.796891 6.133129 6.987101 34 H 7.040960 6.451348 8.255421 7.757261 8.577406 35 H 6.207849 4.664919 7.145784 5.849113 6.997485 36 H 7.674455 6.347023 8.729949 7.584172 8.696147 37 H 6.505767 5.547794 7.602110 6.796708 7.734593 38 H 6.919736 5.225726 7.767020 6.298181 7.501562 39 H 8.792648 6.997603 9.675242 8.071267 9.359613 40 H 11.137683 10.219842 12.371578 11.549112 12.566155 41 H 11.208176 9.474961 12.139395 10.552938 11.846585 42 H 9.168344 8.474565 10.278999 9.663458 10.509713 43 H 2.925934 4.318180 4.261151 5.319270 5.301284 44 H 9.617382 8.113405 10.319546 8.928668 10.007996 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871878 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302481 3.269919 0.000000 34 H 9.937590 2.607888 1.781051 0.000000 35 H 8.238956 3.058901 4.231622 4.727256 0.000000 36 H 9.973962 2.502295 4.707785 4.531774 1.776984 37 H 9.043448 2.480500 4.849412 4.872996 1.774874 38 H 8.666294 4.031617 2.575999 3.457049 3.462728 39 H 10.507100 4.290944 4.522608 4.588531 3.514740 40 H 13.922598 4.492898 6.144047 4.650466 6.467541 41 H 12.990134 5.778974 6.599614 6.129387 5.550863 42 H 11.779402 4.885490 3.598454 2.547989 6.810838 43 H 6.636510 5.149126 4.649648 5.350341 5.912323 44 H 10.981440 6.956385 4.760065 5.184858 7.099871 45 H 4.581506 6.841115 5.912002 7.062835 6.674312 46 H 4.600254 5.557916 4.405645 5.942642 3.805828 47 H 2.671529 8.953385 7.688223 9.097361 8.165957 48 H 2.673887 8.037982 6.622994 8.282020 6.066609 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969675 4.804738 0.000000 39 H 3.118174 4.670086 2.432361 0.000000 40 H 4.977643 6.169029 6.054525 4.949560 0.000000 41 H 4.493122 6.262730 4.787559 2.503785 4.296846 42 H 6.390151 7.160936 4.508422 5.347943 4.604143 43 H 6.817049 5.601255 6.642731 8.325668 9.336502 44 H 7.238828 8.323604 3.674286 4.678568 7.084063 45 H 7.987587 6.718143 7.449244 9.299781 11.177813 46 H 5.512019 4.933288 4.312606 5.976700 9.459286 47 H 9.717379 8.516753 8.798568 10.733992 13.276858 48 H 7.828240 7.209860 6.383611 8.044723 11.889708 41 42 43 44 45 41 H 0.000000 42 H 6.216121 0.000000 43 H 10.467255 7.585162 0.000000 44 H 5.802074 4.162224 9.279745 0.000000 45 H 11.648126 9.216786 2.267015 10.098660 0.000000 46 H 8.453407 7.915274 4.784085 7.358444 4.293677 47 H 13.191757 11.096615 4.714176 11.250864 2.456486 48 H 10.495470 10.065877 6.340635 8.890824 4.956857 46 47 48 46 H 0.000000 47 H 4.956682 0.000000 48 H 2.484919 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741007940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3317. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 3450 3154. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3495 3070. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000322 -0.000000839 -0.000000617 2 9 0.000000095 -0.000000904 -0.000000215 3 9 0.000000067 0.000000131 -0.000000278 4 8 0.000000076 0.000000339 0.000000226 5 7 -0.000000208 -0.000000448 0.000001152 6 7 0.000000123 0.000000085 -0.000000642 7 7 0.000000022 0.000000113 0.000000978 8 7 -0.000000079 -0.000000747 0.000001739 9 7 -0.000000049 0.000001118 0.000000253 10 6 -0.000000192 -0.000000035 -0.000000071 11 6 0.000000023 -0.000000184 -0.000000724 12 6 0.000000013 -0.000000613 0.000000401 13 6 0.000000023 -0.000000028 0.000000078 14 6 0.000000092 0.000000343 -0.000000886 15 6 -0.000000176 -0.000000440 -0.000000327 16 6 0.000000006 -0.000000354 -0.000000534 17 6 0.000000041 0.000000459 0.000000073 18 6 0.000000297 -0.000000293 -0.000000065 19 6 0.000000100 -0.000000394 -0.000000300 20 6 0.000000009 0.000000537 -0.000000122 21 6 -0.000000356 -0.000000455 0.000000923 22 6 -0.000000058 -0.000000820 -0.000000511 23 6 -0.000000051 0.000000023 0.000000000 24 6 0.000000060 0.000000035 -0.000000213 25 6 -0.000000416 0.000000071 0.000001449 26 6 0.000000081 -0.000000146 -0.000000255 27 6 0.000000063 0.000000545 -0.000000140 28 6 0.000000038 0.000000190 -0.000000316 29 6 0.000000139 0.000000808 0.000000085 30 6 0.000000040 0.000000612 0.000000028 31 6 -0.000000334 0.000000834 0.000000288 32 1 0.000000150 -0.000000467 -0.000000692 33 1 0.000000025 -0.000000459 0.000000418 34 1 0.000000033 -0.000000793 0.000000200 35 1 0.000000109 0.000000631 -0.000000785 36 1 0.000000156 0.000000412 -0.000000945 37 1 0.000000211 0.000000191 -0.000001289 38 1 -0.000000170 0.000000516 0.000000501 39 1 -0.000000054 0.000000827 0.000000045 40 1 0.000000113 -0.000000714 -0.000000430 41 1 -0.000000053 0.000000891 -0.000000050 42 1 -0.000000002 -0.000001079 0.000000837 43 1 0.000000079 -0.000001050 -0.000000598 44 1 -0.000000270 0.000000268 0.000001790 45 1 0.000000079 -0.000000528 -0.000000402 46 1 -0.000000086 0.000000688 -0.000000091 47 1 -0.000000029 -0.000000054 -0.000000166 48 1 -0.000000104 0.000001177 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001790 RMS 0.000000516 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 0.000000074 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 20 46 DE= 2.55D-11 DEPred=-1.70D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 -1 0 Eigenvalues --- 0.00160 0.00269 0.00346 0.00395 0.00543 Eigenvalues --- 0.00578 0.00962 0.01254 0.01497 0.01633 Eigenvalues --- 0.01810 0.01943 0.02013 0.02066 0.02077 Eigenvalues --- 0.02136 0.02144 0.02174 0.02176 0.02184 Eigenvalues --- 0.02207 0.02210 0.02212 0.02238 0.02248 Eigenvalues --- 0.02269 0.02276 0.02288 0.02368 0.02460 Eigenvalues --- 0.02488 0.02519 0.02747 0.02886 0.03918 Eigenvalues --- 0.04870 0.04916 0.05379 0.05577 0.05638 Eigenvalues --- 0.05710 0.05875 0.06036 0.06531 0.06616 Eigenvalues --- 0.07100 0.08233 0.08322 0.09355 0.12540 Eigenvalues --- 0.14459 0.14943 0.15383 0.15977 0.15994 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16012 Eigenvalues --- 0.16036 0.16062 0.16189 0.16842 0.17271 Eigenvalues --- 0.17823 0.18834 0.20865 0.22005 0.22171 Eigenvalues --- 0.22640 0.22963 0.23294 0.24038 0.24178 Eigenvalues --- 0.24420 0.24742 0.24823 0.25009 0.25059 Eigenvalues --- 0.25105 0.25433 0.25855 0.26732 0.27049 Eigenvalues --- 0.27802 0.28836 0.29396 0.30890 0.31406 Eigenvalues --- 0.31996 0.32990 0.33653 0.34446 0.34503 Eigenvalues --- 0.34512 0.34557 0.34783 0.35155 0.35330 Eigenvalues --- 0.35406 0.35423 0.35462 0.35498 0.35545 Eigenvalues --- 0.35609 0.35617 0.35860 0.35922 0.36047 Eigenvalues --- 0.36351 0.41325 0.42275 0.42369 0.42522 Eigenvalues --- 0.43035 0.44307 0.45133 0.45608 0.46180 Eigenvalues --- 0.46665 0.46793 0.47515 0.47747 0.47765 Eigenvalues --- 0.48619 0.48898 0.49799 0.51099 0.52553 Eigenvalues --- 0.53678 0.54295 0.56198 0.56899 0.61135 Eigenvalues --- 0.64191 0.67175 1.26814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-9.72006528D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38623 0.61377 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 -0.00000 0.00000 3.30526 R2 3.23567 -0.00000 -0.00000 0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 -0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 -0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 -0.00000 0.00000 -0.00000 1.84488 R7 2.54918 0.00000 -0.00000 0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 -0.00000 0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 -0.00000 0.00000 2.59963 R12 2.50038 0.00000 -0.00000 0.00000 0.00000 2.50038 R13 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D97 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D98 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00135 0.00000 -0.00000 0.00000 0.00000 -0.00135 D100 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D101 -3.13561 -0.00000 -0.00000 -0.00000 -0.00000 -3.13561 D102 0.01473 -0.00000 -0.00000 -0.00000 -0.00001 0.01473 D103 0.00512 0.00000 -0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 -0.00000 -0.00000 -0.00000 -0.00001 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 -0.00000 0.00000 -0.00249 D110 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D111 3.13048 -0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 -0.00000 -0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 0.00000 -0.00000 0.00000 -0.00000 3.14037 D116 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 -0.00000 0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 -0.00000 0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D124 -0.00097 0.00000 -0.00000 0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.370406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726712 2.571938 2 9 0 -3.562987 -1.071730 1.753728 3 9 0 -7.004184 -1.083833 -1.411511 4 8 0 -0.860876 0.258438 -1.269401 5 7 0 -2.103451 2.031832 0.710591 6 7 0 1.541897 -1.033028 0.241346 7 7 0 -1.798969 2.729504 -0.403078 8 7 0 -3.482903 3.731113 0.711422 9 7 0 8.620914 0.986197 -1.665600 10 6 0 -1.547674 -0.221125 -0.144934 11 6 0 -0.889166 -1.576761 0.259134 12 6 0 -1.407281 0.798720 1.007984 13 6 0 -3.027265 -0.455955 -0.471874 14 6 0 -0.801479 -2.524465 -0.938166 15 6 0 0.471842 -1.400757 0.874601 16 6 0 -3.961824 -0.867182 0.477991 17 6 0 -3.505983 -0.269876 -1.770083 18 6 0 2.641014 -0.979575 1.066899 19 6 0 -5.299324 -1.084670 0.194700 20 6 0 -4.839758 -0.476107 -2.105840 21 6 0 -3.110427 2.639870 1.357021 22 6 0 2.392179 -1.322865 2.372487 23 6 0 -5.716753 -0.880301 -1.111866 24 6 0 3.933577 -0.568408 0.501217 25 6 0 -2.655866 3.736682 -0.357979 26 6 0 5.117454 -0.612710 1.250854 27 6 0 3.990429 -0.117245 -0.824687 28 6 0 6.322808 -0.213588 0.698913 29 6 0 5.191548 0.283492 -1.386926 30 6 0 6.367426 0.238926 -0.627062 31 6 0 7.609987 0.650998 -1.200516 32 1 0 -1.538709 -2.019642 1.021257 33 1 0 -0.345898 1.022474 1.144172 34 1 0 -1.815375 0.405586 1.939301 35 1 0 -0.137765 -2.106981 -1.696574 36 1 0 -1.789395 -2.680577 -1.379117 37 1 0 -0.406956 -3.493546 -0.621795 38 1 0 -1.036873 1.216809 -1.329804 39 1 0 -2.794836 0.038113 -2.528390 40 1 0 -5.988626 -1.401959 0.967899 41 1 0 -5.200508 -0.328860 -3.117467 42 1 0 -3.527700 2.261424 2.279965 43 1 0 3.074638 -1.355130 3.209626 44 1 0 -2.674831 4.499370 -1.124197 45 1 0 5.104025 -0.969954 2.275524 46 1 0 3.073667 -0.085963 -1.403046 47 1 0 7.234558 -0.252401 1.285443 48 1 0 5.227036 0.633174 -2.413322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429020 0.000000 3 F 8.732540 4.675545 0.000000 4 O 4.610887 4.267325 6.289843 0.000000 5 N 5.067331 3.584757 6.182869 2.934159 0.000000 6 N 2.560374 5.324343 8.704597 3.118262 4.785616 7 N 5.929263 4.713061 6.530907 2.781493 1.348967 8 N 7.147328 4.915294 6.331665 4.781021 2.188708 9 N 9.349954 12.820854 15.763669 9.517927 11.034112 10 C 3.857815 2.896539 5.667626 1.402176 2.473182 11 C 2.833110 3.104542 6.358260 2.388551 3.834090 12 C 3.665461 2.949879 6.381480 2.403528 1.446949 13 C 5.007365 2.370545 4.134372 2.416537 2.905295 14 C 3.915882 4.121002 6.385376 2.803175 5.017308 15 C 1.749067 4.142580 7.824175 3.020896 4.294381 16 C 5.218506 1.352190 3.587912 3.733132 3.451367 17 C 6.245472 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242584 9.959078 4.387961 5.630762 19 C 6.522254 2.333582 2.342320 4.862854 4.493588 20 C 7.387962 4.108671 2.352906 4.131669 4.659337 21 C 5.947327 3.760075 6.057399 4.198785 1.342230 22 C 1.712244 5.992490 10.132494 5.132858 5.850349 23 C 7.481950 3.589845 1.337420 4.990099 4.985762 24 C 3.978312 7.617125 11.115702 5.177407 6.576534 25 C 7.068707 5.329446 6.576865 4.018813 2.086508 26 C 4.705983 8.707103 12.419511 6.546068 7.708888 27 C 4.969022 8.038244 11.052610 4.886110 6.641611 28 C 6.079707 9.978876 13.521092 7.463402 8.720314 29 C 6.287104 9.399054 12.272167 6.053617 7.789306 30 C 6.764803 10.295585 13.459755 7.256812 8.761255 31 C 8.190138 11.684635 14.718294 8.480234 9.995495 32 H 2.772007 2.352180 6.055206 3.300942 4.102425 33 H 3.282718 3.886761 7.436452 2.583465 2.072628 34 H 3.387933 2.295876 6.353743 3.350894 2.058493 35 H 4.374436 4.970762 6.948079 2.510094 5.175726 36 H 4.787457 3.943189 5.453868 3.084152 5.164524 37 H 3.825923 4.633448 7.067800 3.834426 5.931540 38 H 5.200580 4.596393 6.395970 0.976267 2.442348 39 H 6.451722 4.489805 4.497199 2.318145 3.865738 40 H 6.925030 2.571052 2.606559 5.835774 5.191504 41 H 8.343608 5.192482 2.594902 4.753175 5.460646 42 H 5.848571 3.374624 6.074840 4.870514 2.131697 43 H 2.448293 6.801324 11.091040 6.176856 6.673027 44 H 8.005512 6.333122 7.070927 4.614870 3.127565 45 H 4.438825 8.683301 12.657643 7.046664 7.962879 46 H 4.892590 7.414993 10.127137 3.951847 5.979554 47 H 6.782687 10.838707 14.515737 8.504366 9.630503 48 H 7.110080 9.876007 12.391711 6.205776 8.090187 6 7 8 9 10 6 N 0.000000 7 N 5.072801 0.000000 8 N 6.940217 2.254099 0.000000 9 N 7.604353 10.639879 12.636739 0.000000 10 C 3.217739 2.972540 4.483151 10.352305 0.000000 11 C 2.491190 4.450862 5.924994 10.035685 1.560337 12 C 3.555374 2.423311 3.604869 10.380167 1.545644 13 C 4.660358 3.414761 4.374853 11.797663 1.533370 14 C 3.017787 5.374522 7.003101 10.081437 2.547822 15 C 1.296632 4.883452 6.480951 8.863269 2.551359 16 C 5.511301 4.288399 4.629057 12.897879 2.575567 17 C 5.487197 3.711991 4.708111 12.192221 2.545282 18 C 1.375665 5.969216 7.734293 6.862216 4.425934 19 C 6.841574 5.211309 5.172829 14.195852 3.864704 20 C 6.822386 4.735160 5.242016 13.547022 3.840310 21 C 6.031503 2.196794 1.321494 12.226824 3.589339 22 C 2.312736 6.456870 7.925807 7.773998 4.803508 23 C 7.385289 5.374207 5.438714 14.469247 4.330207 24 C 2.450213 6.675032 8.575211 5.392867 5.530120 25 C 6.382048 1.323146 1.351902 11.680788 4.115545 26 C 3.739035 7.857658 9.650177 4.830780 6.820960 27 C 2.823189 6.465204 8.545185 4.833850 5.580631 28 C 4.872162 8.708583 10.569426 3.508802 7.915593 29 C 4.207666 7.471162 9.567406 3.511695 6.871266 30 C 5.065346 8.540676 10.536407 2.591367 7.943104 31 C 6.460390 9.668741 11.670254 1.162168 9.259460 32 H 3.327431 4.964962 6.078410 10.930334 2.143536 33 H 2.933250 2.723847 4.167108 9.396800 2.156988 34 H 4.027895 3.299636 3.917584 11.056606 2.192822 35 H 2.780318 5.274876 7.146449 9.288873 2.819908 36 H 4.054358 5.497428 6.953279 11.040916 2.762343 37 H 3.255332 6.380587 7.964586 10.132129 3.498197 38 H 3.765678 1.930766 4.058496 9.666374 1.931964 39 H 5.256047 3.571035 4.960652 11.487498 2.702495 40 H 7.574481 6.041671 5.717767 15.035866 4.728089 41 H 7.565547 5.319019 5.839001 13.959548 4.710706 42 H 6.380453 3.225883 2.149958 12.836763 3.995458 43 H 3.356148 7.313542 8.666731 7.746665 5.822783 44 H 7.088929 2.102278 2.147719 11.841847 4.951011 45 H 4.102513 8.277211 9.913716 5.632716 7.117897 46 H 2.438703 5.715712 7.875890 5.656007 4.791440 47 H 5.840027 9.661649 11.448225 3.487802 8.898009 48 H 4.837742 7.602659 9.758293 3.493153 7.195284 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074131 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839254 4.483235 17 C 3.559972 3.641991 1.396117 3.617955 4.908802 18 C 3.670325 4.422046 5.896727 4.272906 2.218035 19 C 4.437994 4.399613 2.449868 4.856645 5.819668 20 C 4.734101 4.806556 2.440365 4.676208 6.160446 21 C 4.890739 2.532265 3.596652 6.104873 5.421444 22 C 3.911260 4.560580 6.181610 4.754337 2.436683 23 C 5.066586 5.087674 2.796963 5.185881 6.520402 24 C 4.932974 5.536300 7.029430 5.321536 3.579921 25 C 5.633358 3.472238 4.210595 6.555709 6.139633 26 C 6.163797 6.680066 8.326392 6.593966 4.726975 27 C 5.207236 5.773469 7.034716 5.363764 4.112838 28 C 7.352837 7.802215 9.426205 7.666527 5.972774 29 C 6.568496 7.038863 8.302590 6.633429 5.497893 30 C 7.532608 7.964471 9.421632 7.689363 6.300909 31 C 8.906688 9.284956 10.719487 8.994729 7.711610 32 H 1.094934 2.821456 2.624949 2.153531 2.108753 33 H 2.799009 1.093227 3.462237 4.138171 2.571657 34 H 2.758718 1.090160 2.832789 4.230012 3.102874 35 H 2.161141 4.167661 3.546122 1.090867 2.735199 36 H 2.170873 4.236717 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769074 3.739956 39 H 3.742951 3.874245 2.127765 3.615120 4.931722 40 H 5.151446 5.082649 3.426008 5.639114 6.461142 41 H 5.616614 5.716586 3.426120 5.377870 7.018627 42 H 5.077133 2.872910 3.899641 6.379136 5.602049 43 H 4.946339 5.438188 7.182978 5.796189 3.496994 44 H 6.482404 4.455074 5.010487 7.271747 6.979129 45 H 6.352352 6.865272 8.598271 6.900673 4.858528 46 H 4.548556 5.164747 6.182665 4.602082 3.699439 47 H 8.294705 8.709949 10.413194 8.642025 6.871815 48 H 7.030915 7.466385 8.549206 6.963459 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630001 6.807181 0.000000 19 C 1.384363 2.782145 7.988788 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714429 4.289739 6.801737 4.473753 4.969035 22 C 6.646060 7.284091 1.372708 7.997419 8.548294 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901086 7.784278 1.469617 9.252402 9.152960 25 C 4.857976 4.332347 7.233968 5.526188 5.056875 26 C 9.115666 9.143700 2.510216 10.480814 10.508669 27 C 8.093065 7.557332 2.478433 9.395455 8.929856 28 C 10.307746 10.134310 3.778591 11.665631 11.512533 29 C 9.412024 8.723536 3.757901 10.697280 10.085679 30 C 10.446914 9.952365 4.270877 11.770312 11.326916 31 C 11.791059 11.168581 5.700055 13.099980 12.533400 32 H 2.737661 3.837112 4.307424 3.962271 4.801891 33 H 4.133947 4.488784 3.596639 5.466075 5.744832 34 H 2.891817 4.132061 4.747543 4.171618 5.127128 35 H 4.570477 3.837349 4.077921 5.591397 4.993594 36 H 3.384775 2.985131 5.339000 4.164543 3.833083 37 H 4.554603 4.616773 4.296727 5.514038 5.563907 38 H 4.020756 2.915575 4.908679 5.078327 4.234398 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640538 1.083350 3.409542 41 H 3.840761 2.165719 8.911892 3.398744 1.084071 42 H 3.636447 4.776069 7.073092 4.322422 5.333935 43 H 7.563843 8.323451 2.218187 8.904278 9.574159 44 H 5.746585 4.884023 7.942162 6.309434 5.514155 45 H 9.242905 9.538830 2.743591 10.610026 10.877456 46 H 7.324393 6.592445 2.662020 8.582376 7.954145 47 H 11.242282 11.166726 4.655877 12.608750 12.543522 48 H 9.749149 8.803118 4.626057 10.979846 10.132393 21 22 23 24 25 21 C 0.000000 22 C 6.856611 0.000000 23 C 5.027916 8.836932 0.000000 24 C 7.787390 2.539048 9.789187 0.000000 25 C 2.085868 7.650962 5.590518 7.917877 0.000000 26 C 8.848083 3.031419 11.092073 1.401956 9.051523 27 C 7.923616 3.772246 9.741361 1.401714 7.697000 28 C 9.877309 4.413749 12.193213 2.423510 9.866014 29 C 9.055637 4.954799 10.973655 2.423491 8.635113 30 C 9.976513 5.219106 12.145578 2.801503 9.681245 31 C 11.199281 6.624802 13.414721 4.230702 10.752630 32 H 4.928903 4.214641 4.827460 5.685282 6.023752 33 H 3.209968 3.808732 6.128323 4.610662 3.867730 34 H 2.647307 4.569323 5.117018 6.005598 4.132810 35 H 6.379165 4.855174 5.742101 4.875789 6.502389 36 H 6.126886 5.779574 4.328575 6.383520 6.555509 37 H 6.988796 4.638183 5.938280 5.353300 7.576503 38 H 3.680184 5.649363 5.132898 5.589724 3.148864 39 H 4.686700 7.264708 3.374555 7.403914 4.290618 40 H 4.977131 8.498060 2.161357 9.968085 6.266647 41 H 5.762190 9.422130 2.143135 9.827705 5.533408 42 H 1.081279 6.921030 5.115360 8.175729 3.145668 43 H 7.592575 1.080552 9.807615 2.948251 8.455355 44 H 3.131122 8.473477 6.180154 8.485010 1.081269 45 H 9.019517 2.736431 11.338945 2.163181 9.450062 46 H 7.300079 4.031004 8.831038 2.144392 6.966515 47 H 10.741931 5.077026 13.186273 3.407542 10.790464 48 H 9.367796 5.896310 11.124339 3.407547 8.717588 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807105 6.131720 8.072743 7.510002 8.386003 33 H 5.703808 4.896846 6.796892 6.133178 6.987127 34 H 7.040952 6.451383 8.255420 7.757298 8.577426 35 H 6.207858 4.664893 7.145789 5.849087 6.997474 36 H 7.674463 6.347001 8.729952 7.584150 8.696137 37 H 6.505777 5.547753 7.602112 6.796667 7.734573 38 H 6.919731 5.225764 7.767022 6.298220 7.501583 39 H 8.792644 6.997611 9.675240 8.071275 9.359616 40 H 11.137684 10.219853 12.371580 11.549123 12.566162 41 H 11.208173 9.474964 12.139392 10.552942 11.846586 42 H 9.168337 8.474620 10.279003 9.663518 10.509748 43 H 2.925932 4.318184 4.261151 5.319275 5.301287 44 H 9.617376 8.113478 10.319554 8.928750 10.008043 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302510 3.269919 0.000000 34 H 9.937612 2.607888 1.781051 0.000000 35 H 8.238944 3.058901 4.231624 4.727256 0.000000 36 H 9.973950 2.502294 4.707787 4.531774 1.776983 37 H 9.043425 2.480501 4.849413 4.872996 1.774874 38 H 8.666317 4.031617 2.575998 3.457050 3.462729 39 H 10.507104 4.290945 4.522607 4.588534 3.514736 40 H 13.922606 4.492899 6.144048 4.650469 6.467538 41 H 12.990135 5.778975 6.599614 6.129391 5.550857 42 H 11.779443 4.885484 3.598455 2.547988 6.810835 43 H 6.636512 5.149126 4.649642 5.350334 5.912327 44 H 10.981497 6.956383 4.760066 5.184858 7.099872 45 H 4.581505 6.841121 5.911970 7.062808 6.674335 46 H 4.600254 5.557910 4.405721 5.942696 3.805781 47 H 2.671529 8.953387 7.688211 9.097350 8.165968 48 H 2.673887 8.037977 6.623060 8.282070 6.066570 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969677 4.804739 0.000000 39 H 3.118175 4.670085 2.432358 0.000000 40 H 4.977640 6.169029 6.054522 4.949560 0.000000 41 H 4.493120 6.262728 4.787556 2.503785 4.296846 42 H 6.390145 7.160931 4.508422 5.347941 4.604134 43 H 6.817051 5.601259 6.642726 8.325664 9.336503 44 H 7.238827 8.323604 3.674287 4.678565 7.084052 45 H 7.987607 6.718175 7.449224 9.299774 11.177809 46 H 5.511983 4.933225 4.312669 5.976715 9.459301 47 H 9.717389 8.516766 8.798560 10.733987 13.276857 48 H 7.828207 7.209803 6.383667 8.044736 11.889723 41 42 43 44 45 41 H 0.000000 42 H 6.216118 0.000000 43 H 10.467252 7.585156 0.000000 44 H 5.802066 4.162224 9.279740 0.000000 45 H 11.648122 9.216750 2.267006 10.098624 0.000000 46 H 8.453414 7.915354 4.784091 7.358550 4.293678 47 H 13.191752 11.096602 4.714173 11.250852 2.456484 48 H 10.495476 10.065959 6.340640 8.890940 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757730 0.0628114 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1738028388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1634 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1285 579. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000066 -0.000000954 -0.000000639 2 9 0.000000088 -0.000000876 -0.000000329 3 9 0.000000042 0.000000128 -0.000000254 4 8 -0.000000070 0.000000475 0.000000134 5 7 0.000000036 -0.000000430 0.000000663 6 7 -0.000000030 -0.000000065 -0.000000268 7 7 -0.000000297 0.000000063 0.000001240 8 7 -0.000000256 -0.000000258 0.000001390 9 7 -0.000000070 0.000001150 0.000000263 10 6 0.000000089 -0.000000023 0.000000010 11 6 0.000000159 -0.000000155 -0.000000488 12 6 -0.000000046 -0.000000408 0.000000367 13 6 0.000000057 0.000000009 -0.000000106 14 6 0.000000151 0.000000322 -0.000000908 15 6 0.000000188 -0.000000255 -0.000000613 16 6 0.000000073 -0.000000448 -0.000000091 17 6 -0.000000091 0.000000474 -0.000000112 18 6 0.000000031 -0.000000222 -0.000000470 19 6 -0.000000009 -0.000000391 -0.000000320 20 6 -0.000000017 0.000000508 -0.000000042 21 6 -0.000000074 -0.000000799 0.000001117 22 6 0.000000160 -0.000000767 -0.000000527 23 6 0.000000053 0.000000108 -0.000000279 24 6 0.000000001 0.000000035 -0.000000275 25 6 -0.000000162 -0.000000137 0.000001504 26 6 0.000000071 -0.000000187 -0.000000288 27 6 -0.000000016 0.000000550 -0.000000058 28 6 0.000000046 0.000000119 -0.000000212 29 6 -0.000000023 0.000000834 0.000000099 30 6 -0.000000009 0.000000618 0.000000023 31 6 -0.000000154 0.000000859 0.000000211 32 1 0.000000101 -0.000000494 -0.000000705 33 1 -0.000000091 -0.000000473 0.000000431 34 1 -0.000000009 -0.000000866 0.000000243 35 1 0.000000077 0.000000627 -0.000000754 36 1 0.000000108 0.000000414 -0.000000966 37 1 0.000000184 0.000000214 -0.000001292 38 1 -0.000000075 0.000000403 0.000000519 39 1 -0.000000049 0.000000786 0.000000118 40 1 0.000000089 -0.000000725 -0.000000381 41 1 -0.000000022 0.000000875 0.000000032 42 1 -0.000000164 -0.000001116 0.000001070 43 1 0.000000154 -0.000001048 -0.000000493 44 1 -0.000000299 0.000000261 0.000001818 45 1 0.000000083 -0.000000599 -0.000000407 46 1 -0.000000002 0.000000721 -0.000000019 47 1 0.000000014 -0.000000086 -0.000000184 48 1 -0.000000089 0.000001229 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001818 RMS 0.000000510 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 0.000000037 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 20 47 DE= -5.28D-11 DEPred=-3.37D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 -1 0 Eigenvalues --- 0.00123 0.00235 0.00301 0.00370 0.00533 Eigenvalues --- 0.00594 0.00956 0.01255 0.01499 0.01616 Eigenvalues --- 0.01807 0.01961 0.02007 0.02065 0.02077 Eigenvalues --- 0.02136 0.02143 0.02172 0.02175 0.02184 Eigenvalues --- 0.02206 0.02209 0.02212 0.02238 0.02248 Eigenvalues --- 0.02268 0.02276 0.02288 0.02362 0.02459 Eigenvalues --- 0.02487 0.02519 0.02738 0.02890 0.03913 Eigenvalues --- 0.04849 0.04916 0.05259 0.05571 0.05636 Eigenvalues --- 0.05717 0.05850 0.06037 0.06558 0.06586 Eigenvalues --- 0.07059 0.08279 0.08347 0.09378 0.12483 Eigenvalues --- 0.14716 0.15061 0.15465 0.15980 0.15995 Eigenvalues --- 0.16000 0.16005 0.16006 0.16008 0.16012 Eigenvalues --- 0.16039 0.16077 0.16204 0.16871 0.17383 Eigenvalues --- 0.17826 0.18818 0.20641 0.22033 0.22319 Eigenvalues --- 0.22663 0.23136 0.23336 0.24021 0.24211 Eigenvalues --- 0.24520 0.24733 0.24883 0.25005 0.25087 Eigenvalues --- 0.25256 0.25566 0.25850 0.26766 0.27056 Eigenvalues --- 0.27846 0.28824 0.29362 0.31197 0.31310 Eigenvalues --- 0.32168 0.33090 0.33792 0.34466 0.34503 Eigenvalues --- 0.34535 0.34568 0.34785 0.35156 0.35329 Eigenvalues --- 0.35406 0.35424 0.35459 0.35511 0.35541 Eigenvalues --- 0.35592 0.35632 0.35859 0.35897 0.36067 Eigenvalues --- 0.36349 0.41452 0.42280 0.42512 0.42652 Eigenvalues --- 0.43023 0.44598 0.45074 0.45623 0.46411 Eigenvalues --- 0.46746 0.47322 0.47643 0.47762 0.47795 Eigenvalues --- 0.48868 0.48998 0.49874 0.51070 0.52489 Eigenvalues --- 0.53678 0.54100 0.56234 0.56913 0.61087 Eigenvalues --- 0.64153 0.67189 1.26819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.85543027D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71488 0.28512 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 3.30526 -0.00000 -0.00000 0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 -0.00000 0.00000 3.23567 R3 2.55527 -0.00000 -0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 -0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 -0.00000 0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 -0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 -0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 -0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 -0.00000 0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 -0.00000 0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 -0.00000 0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 0.00000 2.89033 R20 2.84221 -0.00000 -0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 -0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 -0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 -0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 -0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 -0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 0.00000 0.00000 -0.00000 0.00000 2.04723 R36 2.61881 -0.00000 -0.00000 0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 -0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 -0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 -0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 -0.00000 -0.00000 0.00000 -0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 0.00000 0.00000 -0.00000 0.00000 2.27579 A6 1.95767 0.00000 -0.00000 0.00000 -0.00000 1.95767 A7 1.79196 0.00000 -0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 -0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 0.00000 1.90501 A11 1.93266 0.00000 -0.00000 0.00000 -0.00000 1.93266 A12 1.91959 0.00000 -0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 -0.00000 0.00000 0.00000 1.90645 A14 1.92595 -0.00000 -0.00000 0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 -0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 0.00000 -0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 -0.00000 0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 0.00000 -0.00000 0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 0.00000 0.00000 -0.00000 0.00000 1.89247 A25 1.94473 0.00000 -0.00000 0.00000 -0.00000 1.94473 A26 1.90797 -0.00000 -0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 -0.00000 -0.00000 0.00000 0.00000 2.14907 A28 2.10449 0.00000 -0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 -0.00000 0.00000 -0.00000 1.91982 A31 1.93100 0.00000 -0.00000 0.00000 0.00000 1.93100 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 -0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 0.00000 0.00000 -0.00000 0.00000 1.98248 A37 2.11082 -0.00000 -0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 0.00000 0.00000 -0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 -0.00000 0.00000 2.04235 A41 2.15845 -0.00000 -0.00000 0.00000 -0.00000 2.15845 A42 2.13361 0.00000 0.00000 -0.00000 0.00000 2.13361 A43 2.05251 -0.00000 -0.00000 0.00000 -0.00000 2.05251 A44 2.09704 0.00000 0.00000 -0.00000 0.00000 2.09704 A45 2.00008 -0.00000 0.00000 -0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 -0.00000 0.00000 2.07441 A47 2.20868 -0.00000 -0.00000 0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 -0.00000 -0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 -0.00000 0.00000 0.00000 2.12242 A51 2.06803 0.00000 -0.00000 0.00000 0.00000 2.06803 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 -0.00000 0.00000 -0.00000 0.00000 2.09248 A54 1.92863 -0.00000 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2.10847 A73 2.07087 -0.00000 0.00000 -0.00000 0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 -0.00000 0.00000 -0.00000 2.09194 A76 2.10118 -0.00000 0.00000 -0.00000 -0.00000 2.10118 A77 2.09006 0.00000 -0.00000 0.00000 0.00000 2.09006 A78 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 -0.00000 -0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 -0.00000 -0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 -0.00000 -0.00000 0.00000 -0.00000 3.14116 D1 0.00640 -0.00000 -0.00000 -0.00000 -0.00000 0.00640 D2 3.12694 -0.00000 -0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 0.00000 -0.00000 0.00000 0.00000 -0.00466 D4 3.13228 0.00000 -0.00000 -0.00000 -0.00000 3.13228 D5 -2.79238 -0.00000 0.00000 -0.00000 0.00000 -2.79238 D6 -0.71241 0.00000 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-3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00106 -0.00000 -0.00000 0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 -0.00000 0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 -0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 -0.00000 0.00000 -0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 -0.00000 0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.243519D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726713 2.571940 2 9 0 -3.562987 -1.071728 1.753730 3 9 0 -7.004184 -1.083833 -1.411510 4 8 0 -0.860875 0.258434 -1.269402 5 7 0 -2.103449 2.031833 0.710587 6 7 0 1.541896 -1.033029 0.241347 7 7 0 -1.798965 2.729502 -0.403082 8 7 0 -3.482899 3.731115 0.711414 9 7 0 8.620910 0.986204 -1.665599 10 6 0 -1.547674 -0.221126 -0.144934 11 6 0 -0.889167 -1.576762 0.259137 12 6 0 -1.407280 0.798721 1.007983 13 6 0 -3.027265 -0.455956 -0.471873 14 6 0 -0.801480 -2.524468 -0.938162 15 6 0 0.471842 -1.400758 0.874603 16 6 0 -3.961824 -0.867181 0.477992 17 6 0 -3.505983 -0.269878 -1.770082 18 6 0 2.641014 -0.979575 1.066899 19 6 0 -5.299324 -1.084670 0.194701 20 6 0 -4.839757 -0.476110 -2.105840 21 6 0 -3.110425 2.639873 1.357015 22 6 0 2.392180 -1.322866 2.372488 23 6 0 -5.716753 -0.880301 -1.111866 24 6 0 3.933577 -0.568408 0.501218 25 6 0 -2.655862 3.736681 -0.357986 26 6 0 5.117456 -0.612724 1.250849 27 6 0 3.990425 -0.117230 -0.824681 28 6 0 6.322809 -0.213600 0.698908 29 6 0 5.191544 0.283509 -1.386920 30 6 0 6.367424 0.238929 -0.627061 31 6 0 7.609984 0.651004 -1.200515 32 1 0 -1.538709 -2.019641 1.021261 33 1 0 -0.345898 1.022474 1.144171 34 1 0 -1.815376 0.405588 1.939300 35 1 0 -0.137766 -2.106985 -1.696570 36 1 0 -1.789396 -2.680580 -1.379113 37 1 0 -0.406957 -3.493549 -0.621790 38 1 0 -1.036871 1.216805 -1.329805 39 1 0 -2.794835 0.038109 -2.528390 40 1 0 -5.988627 -1.401956 0.967900 41 1 0 -5.200508 -0.328864 -3.117466 42 1 0 -3.527699 2.261429 2.279959 43 1 0 3.074639 -1.355129 3.209627 44 1 0 -2.674825 4.499368 -1.124206 45 1 0 5.104029 -0.969982 2.275514 46 1 0 3.073660 -0.085937 -1.403036 47 1 0 7.234562 -0.252425 1.285434 48 1 0 5.227029 0.633204 -2.413312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732541 4.675546 0.000000 4 O 4.610887 4.267325 6.289843 0.000000 5 N 5.067333 3.584758 6.182870 2.934159 0.000000 6 N 2.560374 5.324343 8.704597 3.118260 4.785614 7 N 5.929264 4.713063 6.530908 2.781492 1.348967 8 N 7.147331 4.915296 6.331666 4.781020 2.188708 9 N 9.349953 12.820852 15.763667 9.517924 11.034106 10 C 3.857816 2.896539 5.667626 1.402176 2.473181 11 C 2.833109 3.104542 6.358261 2.388551 3.834090 12 C 3.665463 2.949880 6.381480 2.403528 1.446949 13 C 5.007366 2.370545 4.134372 2.416537 2.905296 14 C 3.915882 4.121002 6.385376 2.803175 5.017307 15 C 1.749067 4.142580 7.824176 3.020895 4.294381 16 C 5.218507 1.352190 3.587912 3.733133 3.451368 17 C 6.245473 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242584 9.959078 4.387960 5.630761 19 C 6.522255 2.333582 2.342320 4.862854 4.493589 20 C 7.387963 4.108671 2.352906 4.131669 4.659337 21 C 5.947330 3.760077 6.057399 4.198784 1.342230 22 C 1.712244 5.992491 10.132494 5.132858 5.850350 23 C 7.481951 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617125 11.115701 5.177405 6.576532 25 C 7.068709 5.329448 6.576867 4.018813 2.086508 26 C 4.705983 8.707105 12.419511 6.546069 7.708894 27 C 4.969022 8.038240 11.052607 4.886104 6.641598 28 C 6.079707 9.978878 13.521092 7.463402 8.720318 29 C 6.287104 9.399051 12.272164 6.053611 7.789294 30 C 6.764803 10.295584 13.459754 7.256809 8.761250 31 C 8.190137 11.684634 14.718292 8.480231 9.995489 32 H 2.772007 2.352180 6.055207 3.300942 4.102425 33 H 3.282719 3.886761 7.436452 2.583465 2.072628 34 H 3.387936 2.295876 6.353742 3.350894 2.058493 35 H 4.374435 4.970761 6.948078 2.510093 5.175725 36 H 4.787456 3.943188 5.453867 3.084152 5.164524 37 H 3.825922 4.633448 7.067800 3.834426 5.931539 38 H 5.200580 4.596394 6.395971 0.976267 2.442347 39 H 6.451722 4.489805 4.497199 2.318145 3.865737 40 H 6.925031 2.571052 2.606560 5.835774 5.191505 41 H 8.343609 5.192482 2.594902 4.753175 5.460646 42 H 5.848575 3.374625 6.074839 4.870513 2.131697 43 H 2.448293 6.801326 11.091041 6.176856 6.673028 44 H 8.005513 6.333124 7.070929 4.614869 3.127565 45 H 4.438825 8.683305 12.657644 7.046667 7.962892 46 H 4.892589 7.414988 10.127133 3.951837 5.979533 47 H 6.782687 10.838710 14.515738 8.504367 9.630511 48 H 7.110079 9.876002 12.391707 6.205768 8.090168 6 7 8 9 10 6 N 0.000000 7 N 5.072798 0.000000 8 N 6.940215 2.254099 0.000000 9 N 7.604353 10.639870 12.636729 0.000000 10 C 3.217738 2.972540 4.483151 10.352302 0.000000 11 C 2.491190 4.450862 5.924994 10.035685 1.560337 12 C 3.555373 2.423311 3.604869 10.380164 1.545644 13 C 4.660357 3.414762 4.374853 11.797660 1.533371 14 C 3.017788 5.374522 7.003101 10.081439 2.547822 15 C 1.296632 4.883451 6.480951 8.863269 2.551358 16 C 5.511301 4.288401 4.629059 12.897877 2.575567 17 C 5.487196 3.711991 4.708111 12.192218 2.545282 18 C 1.375665 5.969214 7.734293 6.862215 4.425933 19 C 6.841574 5.211311 5.172831 14.195850 3.864704 20 C 6.822385 4.735161 5.242016 13.547020 3.840310 21 C 6.031501 2.196793 1.321494 12.226817 3.589339 22 C 2.312736 6.456870 7.925808 7.773997 4.803508 23 C 7.385289 5.374208 5.438714 14.469245 4.330207 24 C 2.450213 6.675028 8.575208 5.392867 5.530119 25 C 6.382045 1.323146 1.351902 11.680778 4.115545 26 C 3.739035 7.857662 9.650183 4.830780 6.820961 27 C 2.823190 6.465189 8.545169 4.833850 5.580626 28 C 4.872161 8.708585 10.569430 3.508802 7.915594 29 C 4.207666 7.471146 9.567390 3.511694 6.871262 30 C 5.065346 8.540669 10.536401 2.591367 7.943102 31 C 6.460389 9.668733 11.670245 1.162168 9.259458 32 H 3.327431 4.964962 6.078411 10.930334 2.143536 33 H 2.933248 2.723847 4.167108 9.396796 2.156988 34 H 4.027895 3.299636 3.917584 11.056604 2.192822 35 H 2.780319 5.274875 7.146448 9.288875 2.819908 36 H 4.054358 5.497428 6.953279 11.040917 2.762343 37 H 3.255333 6.380587 7.964586 10.132133 3.498196 38 H 3.765675 1.930766 4.058495 9.666368 1.931964 39 H 5.256046 3.571035 4.960651 11.487495 2.702495 40 H 7.574481 6.041672 5.717769 15.035864 4.728089 41 H 7.565546 5.319020 5.839001 13.959546 4.710706 42 H 6.380453 3.225883 2.149958 12.836757 3.995458 43 H 3.356149 7.313542 8.666732 7.746664 5.822784 44 H 7.088926 2.102278 2.147719 11.841835 4.951010 45 H 4.102512 8.277222 9.913731 5.632716 7.117900 46 H 2.438705 5.715688 7.875865 5.656006 4.791432 47 H 5.840026 9.661655 11.448234 3.487801 8.898010 48 H 4.837743 7.602636 9.758269 3.493152 7.195277 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074131 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839253 4.483235 17 C 3.559972 3.641991 1.396117 3.617955 4.908802 18 C 3.670325 4.422046 5.896726 4.272906 2.218035 19 C 4.437994 4.399613 2.449868 4.856645 5.819668 20 C 4.734101 4.806556 2.440365 4.676208 6.160446 21 C 4.890739 2.532265 3.596652 6.104873 5.421444 22 C 3.911260 4.560581 6.181610 4.754336 2.436683 23 C 5.066586 5.087674 2.796963 5.185881 6.520402 24 C 4.932974 5.536299 7.029429 5.321536 3.579921 25 C 5.633358 3.472238 4.210596 6.555709 6.139632 26 C 6.163796 6.680071 8.326393 6.593962 4.726975 27 C 5.207236 5.773460 7.034712 5.363770 4.112838 28 C 7.352837 7.802218 9.426205 7.666525 5.972774 29 C 6.568497 7.038855 8.302586 6.633434 5.497893 30 C 7.532608 7.964469 9.421631 7.689365 6.300909 31 C 8.906688 9.284953 10.719485 8.994731 7.711610 32 H 1.094934 2.821456 2.624949 2.153531 2.108753 33 H 2.799009 1.093227 3.462237 4.138171 2.571657 34 H 2.758718 1.090160 2.832789 4.230012 3.102875 35 H 2.161141 4.167661 3.546122 1.090867 2.735199 36 H 2.170873 4.236717 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769074 3.739956 39 H 3.742952 3.874245 2.127765 3.615120 4.931722 40 H 5.151446 5.082649 3.426008 5.639113 6.461143 41 H 5.616614 5.716585 3.426120 5.377870 7.018627 42 H 5.077133 2.872910 3.899641 6.379136 5.602050 43 H 4.946339 5.438189 7.182979 5.796189 3.496994 44 H 6.482404 4.455074 5.010488 7.271746 6.979128 45 H 6.352351 6.865282 8.598274 6.900665 4.858527 46 H 4.548557 5.164732 6.182658 4.602092 3.699440 47 H 8.294704 8.709955 10.413196 8.642021 6.871814 48 H 7.030916 7.466372 8.549200 6.963467 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630001 6.807180 0.000000 19 C 1.384363 2.782145 7.988788 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714430 4.289738 6.801737 4.473753 4.969034 22 C 6.646061 7.284092 1.372708 7.997420 8.548294 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901086 7.784277 1.469617 9.252401 9.152959 25 C 4.857977 4.332348 7.233966 5.526190 5.056876 26 C 9.115667 9.143701 2.510216 10.480815 10.508669 27 C 8.093062 7.557328 2.478433 9.395452 8.929853 28 C 10.307747 10.134309 3.778591 11.665632 11.512533 29 C 9.412020 8.723532 3.757901 10.697277 10.085676 30 C 10.446913 9.952363 4.270877 11.770311 11.326913 31 C 11.791057 11.168579 5.700055 13.099978 12.533398 32 H 2.737661 3.837112 4.307425 3.962272 4.801892 33 H 4.133946 4.488784 3.596639 5.466075 5.744832 34 H 2.891817 4.132061 4.747544 4.171617 5.127127 35 H 4.570476 3.837349 4.077921 5.591396 4.993593 36 H 3.384774 2.985132 5.339000 4.164543 3.833083 37 H 4.554603 4.616773 4.296727 5.514038 5.563907 38 H 4.020756 2.915576 4.908678 5.078328 4.234399 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640538 1.083350 3.409542 41 H 3.840761 2.165719 8.911891 3.398744 1.084071 42 H 3.636447 4.776068 7.073093 4.322422 5.333933 43 H 7.563844 8.323452 2.218187 8.904279 9.574159 44 H 5.746586 4.884024 7.942159 6.309436 5.514156 45 H 9.242908 9.538831 2.743590 10.610028 10.877457 46 H 7.324387 6.592439 2.662020 8.582371 7.954140 47 H 11.242284 11.166726 4.655877 12.608752 12.543522 48 H 9.749144 8.803113 4.626057 10.979842 10.132388 21 22 23 24 25 21 C 0.000000 22 C 6.856613 0.000000 23 C 5.027916 8.836932 0.000000 24 C 7.787388 2.539047 9.789186 0.000000 25 C 2.085868 7.650962 5.590520 7.917873 0.000000 26 C 8.848090 3.031420 11.092074 1.401956 9.051527 27 C 7.923603 3.772246 9.741358 1.401714 7.696984 28 C 9.877313 4.413750 12.193213 2.423510 9.866016 29 C 9.055623 4.954798 10.973652 2.423491 8.635095 30 C 9.976508 5.219106 12.145577 2.801503 9.681237 31 C 11.199274 6.624801 13.414719 4.230701 10.752621 32 H 4.928904 4.214641 4.827460 5.685283 6.023753 33 H 3.209968 3.808733 6.128323 4.610661 3.867729 34 H 2.647307 4.569325 5.117017 6.005598 4.132810 35 H 6.379165 4.855173 5.742101 4.875790 6.502388 36 H 6.126886 5.779574 4.328574 6.383520 6.555509 37 H 6.988796 4.638182 5.938280 5.353301 7.576502 38 H 3.680184 5.649362 5.132899 5.589721 3.148863 39 H 4.686699 7.264708 3.374555 7.403912 4.290618 40 H 4.977132 8.498061 2.161358 9.968085 6.266649 41 H 5.762189 9.422131 2.143135 9.827703 5.533408 42 H 1.081279 6.921033 5.115359 8.175728 3.145668 43 H 7.592577 1.080552 9.807615 2.948251 8.455355 44 H 3.131122 8.473476 6.180155 8.485005 1.081269 45 H 9.019532 2.736431 11.338947 2.163181 9.450075 46 H 7.300057 4.031003 8.831034 2.144392 6.966488 47 H 10.741940 5.077026 13.186274 3.407542 10.790472 48 H 9.367776 5.896309 11.124335 3.407547 8.717562 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807104 6.131721 8.072742 7.510003 8.386003 33 H 5.703814 4.896836 6.796896 6.133168 6.987123 34 H 7.040958 6.451377 8.255424 7.757291 8.577424 35 H 6.207854 4.664899 7.145786 5.849093 6.997475 36 H 7.674459 6.347006 8.729950 7.584155 8.696138 37 H 6.505772 5.547762 7.602109 6.796676 7.734575 38 H 6.919732 5.225754 7.767022 6.298210 7.501578 39 H 8.792644 6.997607 9.675239 8.071271 9.359614 40 H 11.137685 10.219851 12.371581 11.549121 12.566161 41 H 11.208172 9.474961 12.139392 10.552939 11.846584 42 H 9.168344 8.474609 10.279008 9.663507 10.509745 43 H 2.925932 4.318183 4.261151 5.319273 5.301286 44 H 9.617380 8.113460 10.319555 8.928730 10.008034 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302506 3.269919 0.000000 34 H 9.937610 2.607888 1.781051 0.000000 35 H 8.238945 3.058901 4.231624 4.727257 0.000000 36 H 9.973951 2.502294 4.707787 4.531774 1.776983 37 H 9.043428 2.480501 4.849413 4.872997 1.774874 38 H 8.666311 4.031617 2.575998 3.457050 3.462728 39 H 10.507101 4.290945 4.522607 4.588533 3.514736 40 H 13.922604 4.492900 6.144048 4.650469 6.467537 41 H 12.990133 5.778976 6.599614 6.129390 5.550857 42 H 11.779438 4.885485 3.598456 2.547988 6.810835 43 H 6.636511 5.149126 4.649642 5.350336 5.912326 44 H 10.981486 6.956383 4.760066 5.184858 7.099871 45 H 4.581505 6.841119 5.911981 7.062819 6.674328 46 H 4.600254 5.557912 4.405703 5.942683 3.805793 47 H 2.671529 8.953386 7.688218 9.097357 8.165964 48 H 2.673887 8.037978 6.623046 8.282060 6.066580 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969677 4.804739 0.000000 39 H 3.118175 4.670085 2.432359 0.000000 40 H 4.977639 6.169029 6.054523 4.949560 0.000000 41 H 4.493120 6.262728 4.787556 2.503785 4.296846 42 H 6.390145 7.160932 4.508421 5.347940 4.604134 43 H 6.817051 5.601259 6.642725 8.325664 9.336504 44 H 7.238827 8.323603 3.674286 4.678564 7.084054 45 H 7.987600 6.718164 7.449230 9.299775 11.177812 46 H 5.511992 4.933240 4.312652 5.976709 9.459297 47 H 9.717384 8.516760 8.798563 10.733987 13.276859 48 H 7.828215 7.209816 6.383652 8.044730 11.889719 41 42 43 44 45 41 H 0.000000 42 H 6.216116 0.000000 43 H 10.467253 7.585159 0.000000 44 H 5.802067 4.162224 9.279739 0.000000 45 H 11.648122 9.216766 2.267009 10.098636 0.000000 46 H 8.453410 7.915335 4.784089 7.358522 4.293677 47 H 13.191752 11.096612 4.714174 11.250859 2.456485 48 H 10.495472 10.065941 6.340639 8.890911 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757729 0.0628114 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1739108585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 3582. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1631 1436. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 620. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2247 2047. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000133 -0.000000962 -0.000000618 2 9 0.000000082 -0.000000879 -0.000000323 3 9 0.000000014 0.000000121 -0.000000266 4 8 -0.000000052 0.000000427 0.000000152 5 7 -0.000000174 -0.000000345 0.000000899 6 7 0.000000097 -0.000000002 -0.000000383 7 7 -0.000000164 0.000000002 0.000001051 8 7 -0.000000253 -0.000000554 0.000001548 9 7 -0.000000098 0.000001131 0.000000277 10 6 -0.000000017 -0.000000050 -0.000000028 11 6 0.000000065 -0.000000153 -0.000000556 12 6 -0.000000039 -0.000000467 0.000000362 13 6 -0.000000018 -0.000000005 -0.000000096 14 6 0.000000123 0.000000299 -0.000000916 15 6 0.000000107 -0.000000304 -0.000000490 16 6 0.000000065 -0.000000406 -0.000000270 17 6 0.000000018 0.000000462 0.000000047 18 6 0.000000053 -0.000000260 -0.000000406 19 6 0.000000092 -0.000000387 -0.000000267 20 6 -0.000000004 0.000000521 -0.000000073 21 6 -0.000000116 -0.000000708 0.000001116 22 6 0.000000115 -0.000000755 -0.000000504 23 6 0.000000027 0.000000084 -0.000000189 24 6 0.000000035 0.000000034 -0.000000233 25 6 -0.000000178 0.000000021 0.000001524 26 6 0.000000009 -0.000000191 -0.000000268 27 6 -0.000000041 0.000000531 -0.000000052 28 6 0.000000005 0.000000070 -0.000000051 29 6 -0.000000124 0.000000821 0.000000021 30 6 -0.000000051 0.000000603 0.000000023 31 6 0.000000066 0.000000943 0.000000106 32 1 0.000000137 -0.000000481 -0.000000711 33 1 -0.000000045 -0.000000454 0.000000436 34 1 0.000000007 -0.000000847 0.000000212 35 1 0.000000089 0.000000636 -0.000000759 36 1 0.000000136 0.000000420 -0.000000950 37 1 0.000000187 0.000000209 -0.000001284 38 1 -0.000000097 0.000000447 0.000000522 39 1 -0.000000052 0.000000796 0.000000097 40 1 0.000000089 -0.000000724 -0.000000402 41 1 -0.000000044 0.000000883 -0.000000015 42 1 -0.000000084 -0.000001059 0.000000920 43 1 0.000000123 -0.000001046 -0.000000530 44 1 -0.000000285 0.000000277 0.000001785 45 1 0.000000090 -0.000000561 -0.000000422 46 1 -0.000000013 0.000000703 -0.000000044 47 1 0.000000055 -0.000000060 -0.000000165 48 1 -0.000000072 0.000001222 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001785 RMS 0.000000507 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 0.000000019 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 20 48 DE= 5.09D-11 DEPred=-5.24D-12 R=-9.71D+00 Trust test=-9.71D+00 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00166 0.00226 0.00303 0.00380 0.00538 Eigenvalues --- 0.00579 0.00959 0.01258 0.01499 0.01626 Eigenvalues --- 0.01808 0.01953 0.02010 0.02065 0.02077 Eigenvalues --- 0.02136 0.02144 0.02174 0.02175 0.02184 Eigenvalues --- 0.02207 0.02208 0.02212 0.02238 0.02248 Eigenvalues --- 0.02268 0.02276 0.02288 0.02361 0.02461 Eigenvalues --- 0.02489 0.02519 0.02745 0.02887 0.03912 Eigenvalues --- 0.04852 0.04918 0.05290 0.05572 0.05636 Eigenvalues --- 0.05717 0.05852 0.06031 0.06544 0.06597 Eigenvalues --- 0.07078 0.08252 0.08334 0.09366 0.12516 Eigenvalues --- 0.14668 0.15038 0.15386 0.15978 0.15994 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16012 Eigenvalues --- 0.16036 0.16065 0.16198 0.16856 0.17305 Eigenvalues --- 0.17833 0.18813 0.20713 0.22031 0.22276 Eigenvalues --- 0.22657 0.23069 0.23285 0.24007 0.24206 Eigenvalues --- 0.24509 0.24746 0.24857 0.25004 0.25084 Eigenvalues --- 0.25225 0.25484 0.25849 0.26743 0.27047 Eigenvalues --- 0.27834 0.28836 0.29371 0.31094 0.31341 Eigenvalues --- 0.32134 0.33054 0.33812 0.34460 0.34504 Eigenvalues --- 0.34516 0.34565 0.34785 0.35169 0.35330 Eigenvalues --- 0.35405 0.35422 0.35462 0.35505 0.35543 Eigenvalues --- 0.35593 0.35622 0.35855 0.35906 0.36053 Eigenvalues --- 0.36358 0.41375 0.42167 0.42511 0.42584 Eigenvalues --- 0.43019 0.44515 0.45111 0.45620 0.46377 Eigenvalues --- 0.46725 0.46943 0.47528 0.47727 0.47766 Eigenvalues --- 0.48728 0.48931 0.49785 0.51056 0.52483 Eigenvalues --- 0.53690 0.54144 0.56145 0.56891 0.61087 Eigenvalues --- 0.64126 0.67245 1.26812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-4.40986709D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66215287D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 -0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.87241 A3 2.09652 -0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 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3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 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 0.000017 0.000004 NO Predicted change in Energy=-2.371315D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726705 2.571939 2 9 0 -3.562988 -1.071735 1.753726 3 9 0 -7.004182 -1.083836 -1.411517 4 8 0 -0.860876 0.258444 -1.269397 5 7 0 -2.103457 2.031832 0.710597 6 7 0 1.541898 -1.033027 0.241345 7 7 0 -1.798974 2.729507 -0.403070 8 7 0 -3.482912 3.731110 0.711429 9 7 0 8.620918 0.986182 -1.665606 10 6 0 -1.547674 -0.221122 -0.144932 11 6 0 -0.889165 -1.576758 0.259133 12 6 0 -1.407284 0.798721 1.007988 13 6 0 -3.027265 -0.455954 -0.471874 14 6 0 -0.801476 -2.524459 -0.938169 15 6 0 0.471843 -1.400754 0.874601 16 6 0 -3.961824 -0.867184 0.477988 17 6 0 -3.505982 -0.269872 -1.770083 18 6 0 2.641015 -0.979572 1.066898 19 6 0 -5.299323 -1.084674 0.194695 20 6 0 -4.839755 -0.476105 -2.105843 21 6 0 -3.110435 2.639867 1.357026 22 6 0 2.392179 -1.322859 2.372487 23 6 0 -5.716751 -0.880302 -1.111870 24 6 0 3.933579 -0.568408 0.501216 25 6 0 -2.655874 3.736683 -0.357971 26 6 0 5.117454 -0.612699 1.250857 27 6 0 3.990434 -0.117260 -0.824693 28 6 0 6.322808 -0.213580 0.698914 29 6 0 5.191554 0.283473 -1.386933 30 6 0 6.367429 0.238918 -0.627065 31 6 0 7.609992 0.650986 -1.200520 32 1 0 -1.538707 -2.019641 1.021256 33 1 0 -0.345902 1.022477 1.144178 34 1 0 -1.815379 0.405585 1.939304 35 1 0 -0.137765 -2.106972 -1.696576 36 1 0 -1.789392 -2.680573 -1.379119 37 1 0 -0.406950 -3.493540 -0.621801 38 1 0 -1.036874 1.216815 -1.329798 39 1 0 -2.794834 0.038120 -2.528389 40 1 0 -5.988626 -1.401966 0.967893 41 1 0 -5.200505 -0.328856 -3.117469 42 1 0 -3.527709 2.261417 2.279968 43 1 0 3.074637 -1.355123 3.209627 44 1 0 -2.674838 4.499373 -1.124187 45 1 0 5.104022 -0.969930 2.275531 46 1 0 3.073673 -0.085986 -1.403054 47 1 0 7.234557 -0.252385 1.285448 48 1 0 5.227044 0.633144 -2.413333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429020 0.000000 3 F 8.732540 4.675546 0.000000 4 O 4.610883 4.267325 6.289843 0.000000 5 N 5.067327 3.584756 6.182869 2.934159 0.000000 6 N 2.560374 5.324345 8.704598 3.118263 4.785621 7 N 5.929258 4.713061 6.530906 2.781492 1.348967 8 N 7.147324 4.915294 6.331662 4.781020 2.188708 9 N 9.349954 12.820859 15.763670 9.517930 11.034126 10 C 3.857812 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104542 6.358260 2.388550 3.834090 12 C 3.665457 2.949879 6.381480 2.403528 1.446949 13 C 5.007363 2.370545 4.134373 2.416537 2.905295 14 C 3.915885 4.121001 6.385374 2.803175 5.017307 15 C 1.749067 4.142581 7.824175 3.020895 4.294382 16 C 5.218505 1.352190 3.587912 3.733132 3.451367 17 C 6.245470 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242586 9.959078 4.387961 5.630766 19 C 6.522254 2.333582 2.342320 4.862854 4.493588 20 C 7.387961 4.108671 2.352906 4.131669 4.659336 21 C 5.947323 3.760074 6.057397 4.198784 1.342230 22 C 1.712244 5.992491 10.132494 5.132856 5.850349 23 C 7.481949 3.589845 1.337420 4.990099 4.985761 24 C 3.978312 7.617128 11.115702 5.177408 6.576541 25 C 7.068702 5.329446 6.576864 4.018813 2.086508 26 C 4.705983 8.707104 12.419511 6.546067 7.708889 27 C 4.969022 8.038249 11.052611 4.886115 6.641628 28 C 6.079708 9.978879 13.521092 7.463402 8.720319 29 C 6.287104 9.399060 12.272168 6.053622 7.789324 30 C 6.764804 10.295589 13.459756 7.256815 8.761267 31 C 8.190138 11.684640 14.718295 8.480237 9.995508 32 H 2.772007 2.352180 6.055207 3.300943 4.102425 33 H 3.282713 3.886761 7.436452 2.583464 2.072628 34 H 3.387930 2.295876 6.353743 3.350894 2.058493 35 H 4.374439 4.970760 6.948075 2.510092 5.175725 36 H 4.787458 3.943187 5.453865 3.084154 5.164524 37 H 3.825928 4.633448 7.067800 3.834425 5.931540 38 H 5.200576 4.596393 6.395970 0.976267 2.442348 39 H 6.451720 4.489805 4.497199 2.318146 3.865737 40 H 6.925030 2.571051 2.606560 5.835774 5.191504 41 H 8.343607 5.192482 2.594902 4.753175 5.460645 42 H 5.848567 3.374622 6.074837 4.870513 2.131696 43 H 2.448292 6.801325 11.091040 6.176853 6.673026 44 H 8.005507 6.333122 7.070926 4.614869 3.127565 45 H 4.438825 8.683301 12.657643 7.046661 7.962874 46 H 4.892590 7.415000 10.127138 3.951856 5.979578 47 H 6.782687 10.838708 14.515737 8.504364 9.630504 48 H 7.110080 9.876014 12.391712 6.205784 8.090210 6 7 8 9 10 6 N 0.000000 7 N 5.072806 0.000000 8 N 6.940223 2.254099 0.000000 9 N 7.604353 10.639894 12.636757 0.000000 10 C 3.217741 2.972540 4.483150 10.352309 0.000000 11 C 2.491190 4.450862 5.924994 10.035684 1.560337 12 C 3.555379 2.423311 3.604869 10.380178 1.545644 13 C 4.660359 3.414760 4.374851 11.797666 1.533370 14 C 3.017785 5.374522 7.003100 10.081433 2.547822 15 C 1.296631 4.883452 6.480952 8.863269 2.551358 16 C 5.511303 4.288399 4.629056 12.897882 2.575567 17 C 5.487198 3.711990 4.708109 12.192222 2.545281 18 C 1.375665 5.969219 7.734298 6.862216 4.425935 19 C 6.841575 5.211309 5.172827 14.195854 3.864704 20 C 6.822386 4.735159 5.242013 13.547023 3.840310 21 C 6.031509 2.196793 1.321494 12.226840 3.589339 22 C 2.312736 6.456868 7.925807 7.773998 4.803506 23 C 7.385290 5.374206 5.438711 14.469248 4.330207 24 C 2.450213 6.675039 8.575220 5.392867 5.530123 25 C 6.382053 1.323146 1.351902 11.680805 4.115544 26 C 3.739036 7.857658 9.650179 4.830780 6.820960 27 C 2.823188 6.465222 8.545205 4.833850 5.580637 28 C 4.872162 8.708587 10.569432 3.508803 7.915594 29 C 4.207665 7.471181 9.567428 3.511695 6.871272 30 C 5.065346 8.540688 10.536423 2.591367 7.943107 31 C 6.460390 9.668754 11.670271 1.162168 9.259464 32 H 3.327431 4.964962 6.078410 10.930333 2.143536 33 H 2.933256 2.723847 4.167109 9.396812 2.156988 34 H 4.027900 3.299636 3.917584 11.056617 2.192822 35 H 2.780317 5.274874 7.146446 9.288869 2.819907 36 H 4.054357 5.497429 6.953278 11.040912 2.762344 37 H 3.255327 6.380587 7.964585 10.132119 3.498197 38 H 3.765680 1.930766 4.058496 9.666380 1.931964 39 H 5.256047 3.571034 4.960650 11.487499 2.702495 40 H 7.574482 6.041670 5.717765 15.035868 4.728089 41 H 7.565546 5.319018 5.838999 13.959548 4.710706 42 H 6.380459 3.225883 2.149958 12.836780 3.995457 43 H 3.356148 7.313540 8.666730 7.746666 5.822782 44 H 7.088934 2.102278 2.147719 11.841865 4.951010 45 H 4.102514 8.277204 9.913710 5.632716 7.117895 46 H 2.438702 5.715738 7.875917 5.656006 4.791449 47 H 5.840027 9.661649 11.448226 3.487802 8.898008 48 H 4.837741 7.602685 9.758323 3.493153 7.195291 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074130 0.000000 15 C 1.504035 2.895963 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839252 4.483235 17 C 3.559971 3.641991 1.396117 3.617954 4.908802 18 C 3.670325 4.422050 5.896727 4.272905 2.218035 19 C 4.437994 4.399613 2.449868 4.856643 5.819668 20 C 4.734101 4.806556 2.440365 4.676207 6.160446 21 C 4.890739 2.532265 3.596651 6.104872 5.421445 22 C 3.911260 4.560579 6.181609 4.754338 2.436683 23 C 5.066585 5.087674 2.796963 5.185879 6.520401 24 C 4.932974 5.536306 7.029431 5.321533 3.579921 25 C 5.633358 3.472238 4.210594 6.555708 6.139633 26 C 6.163797 6.680067 8.326392 6.593967 4.726976 27 C 5.207235 5.773483 7.034720 5.363757 4.112838 28 C 7.352837 7.802218 9.426206 7.666527 5.972775 29 C 6.568496 7.038877 8.302594 6.633422 5.497893 30 C 7.532608 7.964480 9.421635 7.689359 6.300909 31 C 8.906688 9.284966 10.719490 8.994725 7.711610 32 H 1.094934 2.821456 2.624950 2.153531 2.108753 33 H 2.799010 1.093227 3.462237 4.138172 2.571658 34 H 2.758719 1.090160 2.832790 4.230013 3.102876 35 H 2.161141 4.167661 3.546120 1.090867 2.735200 36 H 2.170873 4.236718 2.702656 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718685 38 H 3.217230 2.403591 2.737854 3.769074 3.739956 39 H 3.742951 3.874245 2.127766 3.615119 4.931722 40 H 5.151446 5.082649 3.426008 5.639112 6.461143 41 H 5.616614 5.716585 3.426120 5.377869 7.018626 42 H 5.077132 2.872910 3.899639 6.379135 5.602050 43 H 4.946338 5.438187 7.182977 5.796190 3.496994 44 H 6.482404 4.455074 5.010486 7.271746 6.979129 45 H 6.352354 6.865268 8.598270 6.900677 4.858529 46 H 4.548555 5.164766 6.182670 4.602070 3.699438 47 H 8.294706 8.709950 10.413194 8.642027 6.871815 48 H 7.030914 7.466402 8.549211 6.963449 6.128554 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630002 6.807180 0.000000 19 C 1.384363 2.782145 7.988790 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714428 4.289737 6.801742 4.473751 4.969033 22 C 6.646061 7.284090 1.372708 7.997420 8.548293 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901088 7.784278 1.469617 9.252404 9.152960 25 C 4.857975 4.332346 7.233971 5.526187 5.056874 26 C 9.115666 9.143700 2.510216 10.480815 10.508668 27 C 8.093069 7.557334 2.478433 9.395458 8.929857 28 C 10.307748 10.134309 3.778592 11.665632 11.512532 29 C 9.412028 8.723538 3.757901 10.697283 10.085680 30 C 10.446917 9.952366 4.270877 11.770314 11.326916 31 C 11.791062 11.168583 5.700055 13.099983 12.533401 32 H 2.737662 3.837113 4.307424 3.962272 4.801892 33 H 4.133946 4.488784 3.596644 5.466075 5.744832 34 H 2.891818 4.132061 4.747547 4.171618 5.127128 35 H 4.570474 3.837346 4.077921 5.591394 4.993590 36 H 3.384773 2.985131 5.339000 4.164541 3.833082 37 H 4.554603 4.616772 4.296724 5.514038 5.563907 38 H 4.020756 2.915576 4.908680 5.078327 4.234398 39 H 3.349589 1.084259 6.596230 3.866306 2.150505 40 H 2.152655 3.865446 8.640539 1.083350 3.409542 41 H 3.840761 2.165719 8.911891 3.398744 1.084071 42 H 3.636445 4.776066 7.073097 4.322419 5.333932 43 H 7.563843 8.323450 2.218187 8.904278 9.574158 44 H 5.746584 4.884022 7.942165 6.309434 5.514154 45 H 9.242905 9.538828 2.743591 10.610026 10.877454 46 H 7.324398 6.592448 2.662020 8.582380 7.954147 47 H 11.242282 11.166725 4.655877 12.608751 12.543521 48 H 9.749154 8.803121 4.626057 10.979850 10.132395 21 22 23 24 25 21 C 0.000000 22 C 6.856612 0.000000 23 C 5.027914 8.836932 0.000000 24 C 7.787398 2.539048 9.789188 0.000000 25 C 2.085868 7.650961 5.590517 7.917885 0.000000 26 C 8.848085 3.031419 11.092073 1.401956 9.051523 27 C 7.923635 3.772247 9.741362 1.401714 7.697020 28 C 9.877315 4.413750 12.193213 2.423510 9.866018 29 C 9.055657 4.954800 10.973657 2.423491 8.635134 30 C 9.976527 5.219106 12.145580 2.801503 9.681259 31 C 11.199296 6.624803 13.414722 4.230702 10.752646 32 H 4.928903 4.214641 4.827460 5.685282 6.023752 33 H 3.209968 3.808732 6.128322 4.610670 3.867729 34 H 2.647307 4.569323 5.117018 6.005604 4.132810 35 H 6.379164 4.855176 5.742098 4.875789 6.502387 36 H 6.126885 5.779575 4.328573 6.383518 6.555509 37 H 6.988796 4.638183 5.938280 5.353294 7.576502 38 H 3.680184 5.649360 5.132898 5.589726 3.148863 39 H 4.686698 7.264707 3.374555 7.403913 4.290617 40 H 4.977129 8.498061 2.161358 9.968087 6.266646 41 H 5.762188 9.422129 2.143135 9.827704 5.533406 42 H 1.081279 6.921031 5.115357 8.175738 3.145668 43 H 7.592575 1.080552 9.807614 2.948252 8.455353 44 H 3.131122 8.473475 6.180153 8.485018 1.081269 45 H 9.019512 2.736430 11.338945 2.163181 9.450054 46 H 7.300103 4.031005 8.831041 2.144392 6.966542 47 H 10.741932 5.077026 13.186273 3.407542 10.790464 48 H 9.367822 5.896310 11.124341 3.407547 8.717617 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807105 6.131719 8.072743 7.510001 8.386003 33 H 5.703809 4.896863 6.796896 6.133194 6.987137 34 H 7.040954 6.451396 8.255424 7.757311 8.577434 35 H 6.207861 4.664886 7.145790 5.849081 6.997471 36 H 7.674464 6.346995 8.729953 7.584144 8.696134 37 H 6.505777 5.547740 7.602109 6.796654 7.734564 38 H 6.919729 5.225774 7.767022 6.298230 7.501588 39 H 8.792643 6.997613 9.675239 8.071277 9.359617 40 H 11.137684 10.219856 12.371581 11.549127 12.566164 41 H 11.208171 9.474965 12.139391 10.552942 11.846585 42 H 9.168340 8.474638 10.279009 9.663538 10.509762 43 H 2.925931 4.318185 4.261151 5.319276 5.301288 44 H 9.617376 8.113498 10.319558 8.928772 10.008057 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302521 3.269920 0.000000 34 H 9.937622 2.607889 1.781051 0.000000 35 H 8.238940 3.058901 4.231625 4.727257 0.000000 36 H 9.973946 2.502294 4.707788 4.531774 1.776983 37 H 9.043416 2.480501 4.849414 4.872998 1.774873 38 H 8.666323 4.031618 2.575998 3.457050 3.462728 39 H 10.507104 4.290946 4.522607 4.588534 3.514733 40 H 13.922608 4.492900 6.144048 4.650469 6.467535 41 H 12.990135 5.778976 6.599613 6.129391 5.550853 42 H 11.779459 4.885483 3.598456 2.547987 6.810833 43 H 6.636513 5.149126 4.649640 5.350334 5.912329 44 H 10.981513 6.956383 4.760066 5.184858 7.099870 45 H 4.581505 6.841122 5.911965 7.062804 6.674342 46 H 4.600254 5.557908 4.405744 5.942712 3.805768 47 H 2.671529 8.953388 7.688212 9.097351 8.165971 48 H 2.673887 8.037976 6.623080 8.282086 6.066560 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969679 4.804738 0.000000 39 H 3.118176 4.670085 2.432359 0.000000 40 H 4.977637 6.169029 6.054523 4.949560 0.000000 41 H 4.493119 6.262727 4.787556 2.503785 4.296846 42 H 6.390143 7.160931 4.508421 5.347939 4.604131 43 H 6.817052 5.601260 6.642723 8.325662 9.336504 44 H 7.238827 8.323603 3.674287 4.678564 7.084051 45 H 7.987611 6.718181 7.449219 9.299772 11.177809 46 H 5.511974 4.933205 4.312685 5.976718 9.459305 47 H 9.717390 8.516766 8.798558 10.733985 13.276857 48 H 7.828199 7.209785 6.383681 8.044739 11.889727 41 42 43 44 45 41 H 0.000000 42 H 6.216115 0.000000 43 H 10.467251 7.585157 0.000000 44 H 5.802065 4.162224 9.279738 0.000000 45 H 11.648121 9.216746 2.267005 10.098616 0.000000 46 H 8.453415 7.915377 4.784092 7.358578 4.293678 47 H 13.191751 11.096605 4.714173 11.250852 2.456484 48 H 10.495476 10.065984 6.340642 8.890971 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off 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 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1736891711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 2793 2544. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1448 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 3 cycles NFock= 3 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 0.000000018 -0.000000942 -0.000000701 2 9 0.000000077 -0.000000875 -0.000000317 3 9 0.000000110 0.000000133 -0.000000218 4 8 -0.000000042 0.000000430 0.000000089 5 7 -0.000000041 -0.000000460 0.000000720 6 7 0.000000079 0.000000043 -0.000000310 7 7 -0.000000146 0.000000122 0.000001154 8 7 -0.000000210 -0.000000326 0.000001474 9 7 -0.000000092 0.000001123 0.000000283 10 6 0.000000107 -0.000000017 0.000000023 11 6 0.000000096 -0.000000112 -0.000000469 12 6 -0.000000051 -0.000000389 0.000000378 13 6 0.000000041 0.000000019 -0.000000250 14 6 0.000000173 0.000000226 -0.000000987 15 6 0.000000164 -0.000000367 -0.000000461 16 6 -0.000000080 -0.000000487 -0.000000047 17 6 -0.000000077 0.000000471 -0.000000086 18 6 -0.000000064 -0.000000304 -0.000000532 19 6 0.000000147 -0.000000378 -0.000000214 20 6 -0.000000061 0.000000494 0.000000007 21 6 -0.000000105 -0.000000810 0.000001166 22 6 0.000000223 -0.000000745 -0.000000458 23 6 -0.000000020 0.000000123 -0.000000420 24 6 0.000000062 0.000000056 -0.000000212 25 6 -0.000000276 -0.000000136 0.000001500 26 6 0.000000064 -0.000000211 -0.000000263 27 6 -0.000000053 0.000000590 -0.000000141 28 6 -0.000000023 0.000000022 0.000000065 29 6 -0.000000186 0.000000815 0.000000043 30 6 -0.000000049 0.000000613 -0.000000026 31 6 0.000000057 0.000000965 0.000000093 32 1 0.000000125 -0.000000449 -0.000000712 33 1 -0.000000073 -0.000000472 0.000000442 34 1 -0.000000007 -0.000000883 0.000000215 35 1 0.000000082 0.000000646 -0.000000748 36 1 0.000000126 0.000000430 -0.000000944 37 1 0.000000160 0.000000232 -0.000001271 38 1 -0.000000103 0.000000418 0.000000552 39 1 -0.000000026 0.000000790 0.000000133 40 1 0.000000068 -0.000000731 -0.000000392 41 1 -0.000000036 0.000000878 0.000000009 42 1 -0.000000147 -0.000001062 0.000001010 43 1 0.000000154 -0.000001035 -0.000000508 44 1 -0.000000278 0.000000261 0.000001794 45 1 0.000000091 -0.000000595 -0.000000432 46 1 0.000000013 0.000000716 -0.000000020 47 1 0.000000081 -0.000000080 -0.000000174 48 1 -0.000000074 0.000001252 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001794 RMS 0.000000511 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 0.000000038 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 20 49 DE= -3.37D-11 DEPred=-2.37D-12 R= 1.42D+01 Trust test= 1.42D+01 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00140 0.00253 0.00298 0.00368 0.00536 Eigenvalues --- 0.00593 0.00954 0.01244 0.01499 0.01619 Eigenvalues --- 0.01807 0.01961 0.02011 0.02066 0.02077 Eigenvalues --- 0.02136 0.02143 0.02173 0.02175 0.02184 Eigenvalues --- 0.02206 0.02208 0.02212 0.02238 0.02248 Eigenvalues --- 0.02268 0.02276 0.02289 0.02367 0.02461 Eigenvalues --- 0.02493 0.02519 0.02742 0.02888 0.03910 Eigenvalues --- 0.04845 0.04917 0.05246 0.05571 0.05635 Eigenvalues --- 0.05719 0.05842 0.06030 0.06537 0.06587 Eigenvalues --- 0.07062 0.08265 0.08341 0.09376 0.12498 Eigenvalues --- 0.14701 0.15085 0.15453 0.15978 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16006 0.16012 Eigenvalues --- 0.16038 0.16065 0.16212 0.16878 0.17369 Eigenvalues --- 0.17834 0.18814 0.20634 0.22033 0.22306 Eigenvalues --- 0.22657 0.23092 0.23318 0.24011 0.24205 Eigenvalues --- 0.24528 0.24728 0.24885 0.25004 0.25082 Eigenvalues --- 0.25329 0.25547 0.25852 0.26762 0.27052 Eigenvalues --- 0.27852 0.28823 0.29353 0.31151 0.31290 Eigenvalues --- 0.32181 0.33091 0.33906 0.34467 0.34503 Eigenvalues --- 0.34529 0.34577 0.34786 0.35151 0.35345 Eigenvalues --- 0.35405 0.35423 0.35461 0.35526 0.35539 Eigenvalues --- 0.35593 0.35641 0.35854 0.35903 0.36058 Eigenvalues --- 0.36374 0.41263 0.42075 0.42510 0.42645 Eigenvalues --- 0.43022 0.44544 0.45069 0.45616 0.46495 Eigenvalues --- 0.46773 0.47374 0.47682 0.47745 0.47997 Eigenvalues --- 0.48904 0.49145 0.49799 0.51020 0.52439 Eigenvalues --- 0.53684 0.54092 0.56251 0.56893 0.61048 Eigenvalues --- 0.64143 0.67206 1.26790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.23148982D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40492449D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 -0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 -0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 -0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90645 -0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94473 -0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 -0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93100 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 -0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 -0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 -0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 -0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 3.12694 -0.00000 0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 -0.00000 0.00000 -0.00001 -0.00001 3.13228 D5 -2.79238 -0.00000 0.00000 0.00001 0.00001 -2.79237 D6 -0.71241 0.00000 0.00000 0.00001 0.00001 -0.71241 D7 1.41114 0.00000 0.00000 0.00001 0.00001 1.41115 D8 3.10118 -0.00000 0.00000 0.00000 0.00000 3.10118 D9 0.00207 -0.00000 0.00000 -0.00000 -0.00000 0.00207 D10 -0.99656 0.00000 0.00000 0.00000 0.00000 -0.99656 D11 1.08634 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3.13896 D30 -0.90346 0.00000 0.00000 0.00000 0.00000 -0.90346 D31 1.25886 -0.00000 0.00000 0.00000 0.00000 1.25887 D32 -2.97454 0.00000 0.00000 0.00000 0.00000 -2.97453 D33 -2.97404 0.00000 0.00000 0.00000 0.00000 -2.97404 D34 -0.81172 -0.00000 0.00000 0.00000 0.00000 -0.81172 D35 1.23807 0.00000 0.00000 0.00000 0.00000 1.23807 D36 1.19296 0.00000 0.00000 0.00000 0.00000 1.19296 D37 -2.92790 -0.00000 0.00000 0.00000 0.00000 -2.92790 D38 -0.87812 0.00000 0.00000 0.00000 0.00000 -0.87811 D39 1.17325 -0.00000 0.00000 -0.00000 -0.00000 1.17325 D40 -0.91099 -0.00000 0.00000 -0.00000 -0.00000 -0.91100 D41 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01160 D42 -3.05882 -0.00000 0.00000 -0.00000 -0.00000 -3.05883 D43 1.14012 -0.00000 0.00000 -0.00000 -0.00000 1.14012 D44 -0.96048 -0.00000 0.00000 -0.00000 -0.00000 -0.96048 D45 -0.95436 -0.00000 0.00000 -0.00000 -0.00000 -0.95436 D46 -3.03860 -0.00000 0.00000 -0.00000 -0.00000 -3.03861 D47 1.14398 0.00000 0.00000 -0.00000 -0.00000 1.14398 D48 -3.08297 0.00000 0.00000 -0.00000 -0.00000 -3.08297 D49 0.06581 -0.00000 0.00000 -0.00000 -0.00000 0.06581 D50 1.14054 0.00000 0.00000 -0.00000 -0.00000 1.14053 D51 -1.99387 0.00000 0.00000 -0.00000 -0.00000 -1.99387 D52 -0.97178 0.00000 0.00000 -0.00000 -0.00000 -0.97178 D53 2.17700 -0.00000 0.00000 -0.00000 -0.00000 2.17700 D54 1.12402 0.00000 0.00000 0.00000 0.00000 1.12403 D55 -0.97686 0.00000 0.00000 0.00000 0.00000 -0.97686 D56 -3.06857 0.00000 0.00000 0.00000 0.00000 -3.06856 D57 -1.06571 -0.00000 0.00000 0.00000 0.00000 -1.06571 D58 3.11659 -0.00000 0.00000 0.00000 0.00000 3.11659 D59 1.02488 0.00000 0.00000 0.00000 0.00000 1.02489 D60 -3.11801 0.00000 0.00000 0.00000 0.00000 -3.11801 D61 1.06429 0.00000 0.00000 0.00000 0.00000 1.06429 D62 -1.02742 0.00000 0.00000 0.00000 0.00000 -1.02741 D63 1.93174 0.00000 0.00000 0.00002 0.00002 1.93176 D64 -1.23353 0.00000 0.00000 0.00002 0.00002 -1.23351 D65 -2.17804 0.00000 0.00000 0.00002 0.00002 -2.17802 D66 0.93987 0.00000 0.00000 0.00002 0.00002 0.93988 D67 -0.10689 0.00000 0.00000 0.00002 0.00002 -0.10688 D68 3.01101 0.00000 0.00000 0.00002 0.00002 3.01103 D69 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D70 -3.13958 -0.00000 0.00000 -0.00000 -0.00000 -3.13958 D71 3.13644 0.00000 0.00000 -0.00000 -0.00000 3.13644 D72 -0.00489 -0.00000 0.00000 -0.00000 -0.00000 -0.00489 D73 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D74 0.00604 0.00000 0.00000 0.00000 0.00000 0.00604 D75 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12884 0.00000 0.00000 0.00000 0.00000 -3.12884 D77 -3.13908 -0.00000 0.00000 0.00000 0.00000 -3.13908 D78 0.00275 -0.00000 0.00000 -0.00000 -0.00000 0.00275 D79 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D80 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 D81 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D82 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D83 3.13218 -0.00000 0.00000 -0.00000 -0.00000 3.13218 D84 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D85 0.00233 -0.00000 0.00000 0.00000 0.00000 0.00233 D86 -3.13412 0.00000 0.00000 0.00001 0.00001 -3.13412 D87 3.13798 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D88 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D89 -3.03443 0.00000 0.00000 0.00006 0.00006 -3.03437 D90 0.10803 0.00000 0.00000 0.00006 0.00006 0.10809 D91 0.11333 0.00000 0.00000 0.00007 0.00007 0.11339 D92 -3.02740 0.00000 0.00000 0.00007 0.00007 -3.02733 D93 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D94 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D95 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D96 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D97 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D98 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D99 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D100 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D101 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D102 0.01473 0.00000 0.00000 0.00001 0.00001 0.01474 D103 0.00511 -0.00000 0.00000 0.00000 0.00000 0.00512 D104 -3.12773 0.00000 0.00000 0.00001 0.00001 -3.12772 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 -0.00000 0.00000 -0.00001 -0.00001 3.13048 D112 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.746767D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726726 2.571942 2 9 0 -3.562985 -1.071718 1.753736 3 9 0 -7.004189 -1.083832 -1.411496 4 8 0 -0.860876 0.258416 -1.269409 5 7 0 -2.103439 2.031834 0.710568 6 7 0 1.541892 -1.033031 0.241351 7 7 0 -1.798951 2.729494 -0.403106 8 7 0 -3.482875 3.731127 0.711386 9 7 0 8.620898 0.986243 -1.665587 10 6 0 -1.547673 -0.221134 -0.144937 11 6 0 -0.889170 -1.576768 0.259143 12 6 0 -1.407276 0.798721 1.007972 13 6 0 -3.027266 -0.455962 -0.471872 14 6 0 -0.801486 -2.524482 -0.938150 15 6 0 0.471840 -1.400764 0.874608 16 6 0 -3.961824 -0.867178 0.477998 17 6 0 -3.505986 -0.269890 -1.770081 18 6 0 2.641011 -0.979581 1.066902 19 6 0 -5.299326 -1.084664 0.194711 20 6 0 -4.839762 -0.476119 -2.105834 21 6 0 -3.110408 2.639886 1.356994 22 6 0 2.392180 -1.322877 2.372489 23 6 0 -5.716756 -0.880302 -1.111856 24 6 0 3.933572 -0.568408 0.501221 25 6 0 -2.655840 3.736679 -0.358016 26 6 0 5.117461 -0.612773 1.250834 27 6 0 3.990409 -0.117173 -0.824660 28 6 0 6.322812 -0.213639 0.698896 29 6 0 5.191526 0.283576 -1.386896 30 6 0 6.367415 0.238949 -0.627054 31 6 0 7.609974 0.651034 -1.200505 32 1 0 -1.538713 -2.019642 1.021270 33 1 0 -0.345892 1.022470 1.144161 34 1 0 -1.815374 0.405596 1.939292 35 1 0 -0.137771 -2.107006 -1.696561 36 1 0 -1.789402 -2.680594 -1.379100 37 1 0 -0.406966 -3.493563 -0.621772 38 1 0 -1.036864 1.216789 -1.329817 39 1 0 -2.794839 0.038090 -2.528392 40 1 0 -5.988628 -1.401944 0.967914 41 1 0 -5.200514 -0.328878 -3.117461 42 1 0 -3.527684 2.261452 2.279941 43 1 0 3.074640 -1.355139 3.209627 44 1 0 -2.674798 4.499361 -1.124240 45 1 0 5.104043 -0.970081 2.275483 46 1 0 3.073638 -0.085845 -1.403002 47 1 0 7.234572 -0.252503 1.285408 48 1 0 5.227003 0.633316 -2.413273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429023 0.000000 3 F 8.732542 4.675546 0.000000 4 O 4.610894 4.267325 6.289843 0.000000 5 N 5.067346 3.584761 6.182870 2.934158 0.000000 6 N 2.560374 5.324338 8.704596 3.118257 4.785604 7 N 5.929274 4.713067 6.530912 2.781491 1.348967 8 N 7.147344 4.915306 6.331675 4.781020 2.188708 9 N 9.349953 12.820842 15.763664 9.517915 11.034073 10 C 3.857822 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358261 2.388551 3.834090 12 C 3.665475 2.949880 6.381479 2.403529 1.446949 13 C 5.007369 2.370545 4.134372 2.416537 2.905297 14 C 3.915876 4.121002 6.385379 2.803174 5.017307 15 C 1.749067 4.142578 7.824176 3.020897 4.294380 16 C 5.218509 1.352190 3.587912 3.733132 3.451370 17 C 6.245476 3.614341 3.609503 2.743426 3.663153 18 C 2.536987 6.242580 9.959077 4.387961 5.630755 19 C 6.522256 2.333582 2.342320 4.862854 4.493591 20 C 7.387965 4.108671 2.352906 4.131668 4.659336 21 C 5.947344 3.760085 6.057404 4.198785 1.342230 22 C 1.712244 5.992490 10.132495 5.132864 5.850356 23 C 7.481952 3.589845 1.337420 4.990098 4.985763 24 C 3.978311 7.617119 11.115700 5.177403 6.576518 25 C 7.068720 5.329456 6.576875 4.018811 2.086508 26 C 4.705983 8.707106 12.419513 6.546076 7.708906 27 C 4.969020 8.038225 11.052602 4.886086 6.641547 28 C 6.079707 9.978876 13.521093 7.463406 8.720320 29 C 6.287103 9.399035 12.272159 6.053594 7.789241 30 C 6.764802 10.295575 13.459751 7.256803 8.761224 31 C 8.190137 11.684624 14.718290 8.480223 9.995459 32 H 2.772005 2.352178 6.055206 3.300943 4.102427 33 H 3.282731 3.886759 7.436451 2.583468 2.072628 34 H 3.387950 2.295873 6.353738 3.350895 2.058493 35 H 4.374430 4.970761 6.948083 2.510092 5.175724 36 H 4.787451 3.943189 5.453871 3.084149 5.164524 37 H 3.825912 4.633447 7.067802 3.834425 5.931539 38 H 5.200587 4.596396 6.395975 0.976267 2.442346 39 H 6.451726 4.489805 4.497199 2.318145 3.865736 40 H 6.925031 2.571051 2.606560 5.835774 5.191507 41 H 8.343611 5.192482 2.594902 4.753175 5.460645 42 H 5.848590 3.374635 6.074843 4.870514 2.131697 43 H 2.448294 6.801325 11.091041 6.176861 6.673034 44 H 8.005524 6.333131 7.070940 4.614867 3.127565 45 H 4.438825 8.683313 12.657647 7.046681 7.962929 46 H 4.892588 7.414965 10.127125 3.951805 5.979454 47 H 6.782687 10.838713 14.515741 8.504376 9.630529 48 H 7.110078 9.875981 12.391699 6.205742 8.090093 6 7 8 9 10 6 N 0.000000 7 N 5.072785 0.000000 8 N 6.940203 2.254099 0.000000 9 N 7.604354 10.639832 12.636681 0.000000 10 C 3.217734 2.972540 4.483153 10.352293 0.000000 11 C 2.491190 4.450861 5.924997 10.035686 1.560337 12 C 3.555364 2.423311 3.604869 10.380142 1.545644 13 C 4.660354 3.414764 4.374859 11.797653 1.533371 14 C 3.017792 5.374520 7.003104 10.081451 2.547822 15 C 1.296632 4.883448 6.480950 8.863269 2.551358 16 C 5.511298 4.288405 4.629068 12.897869 2.575567 17 C 5.487195 3.711993 4.708116 12.192214 2.545282 18 C 1.375665 5.969206 7.734284 6.862215 4.425932 19 C 6.841572 5.211315 5.172841 14.195844 3.864705 20 C 6.822385 4.735163 5.242022 13.547017 3.840310 21 C 6.031491 2.196793 1.321494 12.226777 3.589342 22 C 2.312736 6.456874 7.925812 7.773996 4.803511 23 C 7.385288 5.374212 5.438724 14.469241 4.330207 24 C 2.450212 6.675012 8.575189 5.392867 5.530115 25 C 6.382032 1.323146 1.351902 11.680730 4.115546 26 C 3.739032 7.857672 9.650194 4.830780 6.820965 27 C 2.823192 6.465130 8.545106 4.833850 5.580608 28 C 4.872160 8.708586 10.569429 3.508803 7.915595 29 C 4.207668 7.471085 9.567321 3.511695 6.871244 30 C 5.065346 8.540638 10.536363 2.591367 7.943094 31 C 6.460390 9.668697 11.670201 1.162167 9.259449 32 H 3.327432 4.964963 6.078415 10.930335 2.143536 33 H 2.933237 2.723847 4.167107 9.396772 2.156988 34 H 4.027889 3.299636 3.917585 11.056585 2.192821 35 H 2.780323 5.274872 7.146449 9.288887 2.819907 36 H 4.054362 5.497427 6.953283 11.040929 2.762343 37 H 3.255341 6.380585 7.964589 10.132153 3.498196 38 H 3.765667 1.930763 4.058495 9.666347 1.931965 39 H 5.256045 3.571035 4.960653 11.487492 2.702495 40 H 7.574478 6.041677 5.717781 15.035857 4.728089 41 H 7.565546 5.319022 5.839007 13.959545 4.710706 42 H 6.380445 3.225884 2.149958 12.836721 3.995461 43 H 3.356149 7.313546 8.666736 7.746661 5.822787 44 H 7.088912 2.102278 2.147719 11.841782 4.951012 45 H 4.102508 8.277258 9.913774 5.632718 7.117912 46 H 2.438709 5.715597 7.875771 5.656007 4.791403 47 H 5.840024 9.661672 11.448252 3.487802 8.898017 48 H 4.837746 7.602549 9.758171 3.493152 7.195253 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529497 3.898468 3.074132 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839254 4.483234 17 C 3.559972 3.641990 1.396117 3.617957 4.908803 18 C 3.670325 4.422042 5.896725 4.272908 2.218035 19 C 4.437994 4.399612 2.449868 4.856646 5.819667 20 C 4.734102 4.806555 2.440365 4.676211 6.160447 21 C 4.890742 2.532265 3.596657 6.104876 5.421444 22 C 3.911260 4.560587 6.181612 4.754334 2.436683 23 C 5.066586 5.087673 2.796963 5.185883 6.520402 24 C 4.932974 5.536289 7.029425 5.321540 3.579920 25 C 5.633359 3.472238 4.210601 6.555709 6.139630 26 C 6.163793 6.680081 8.326396 6.593953 4.726973 27 C 5.207239 5.773422 7.034700 5.363793 4.112839 28 C 7.352835 7.802221 9.426207 7.666520 5.972773 29 C 6.568499 7.038817 8.302573 6.633457 5.497894 30 C 7.532609 7.964451 9.421625 7.689374 6.300909 31 C 8.906689 9.284933 10.719478 8.994742 7.711610 32 H 1.094934 2.821457 2.624949 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138170 2.571655 34 H 2.758718 1.090160 2.832786 4.230012 3.102875 35 H 2.161141 4.167660 3.546124 1.090867 2.735198 36 H 2.170873 4.236716 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718687 38 H 3.217230 2.403590 2.737857 3.769073 3.739954 39 H 3.742952 3.874244 2.127765 3.615121 4.931723 40 H 5.151446 5.082648 3.426008 5.639115 6.461141 41 H 5.616615 5.716584 3.426120 5.377873 7.018628 42 H 5.077137 2.872911 3.899645 6.379140 5.602051 43 H 4.946339 5.438195 7.182981 5.796186 3.496994 44 H 6.482404 4.455074 5.010493 7.271747 6.979126 45 H 6.352345 6.865312 8.598282 6.900642 4.858523 46 H 4.548563 5.164672 6.182638 4.602132 3.699442 47 H 8.294702 8.709970 10.413200 8.642009 6.871813 48 H 7.030920 7.466320 8.549182 6.963501 6.128557 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629998 6.807180 0.000000 19 C 1.384363 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714437 4.289741 6.801730 4.473760 4.969038 22 C 6.646061 7.284094 1.372708 7.997420 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901081 7.784276 1.469617 9.252398 9.152958 25 C 4.857985 4.332352 7.233957 5.526199 5.056882 26 C 9.115669 9.143704 2.510215 10.480817 10.508672 27 C 8.093049 7.557320 2.478432 9.395442 8.929847 28 C 10.307747 10.134312 3.778591 11.665632 11.512535 29 C 9.412007 8.723524 3.757900 10.697267 10.085670 30 C 10.446906 9.952360 4.270877 11.770305 11.326912 31 C 11.791050 11.168575 5.700055 13.099973 12.533396 32 H 2.737660 3.837112 4.307424 3.962271 4.801891 33 H 4.133945 4.488785 3.596633 5.466074 5.744832 34 H 2.891813 4.132057 4.747542 4.171613 5.127123 35 H 4.570477 3.837352 4.077922 5.591399 4.993597 36 H 3.384776 2.985133 5.339001 4.164545 3.833085 37 H 4.554603 4.616774 4.296730 5.514039 5.563909 38 H 4.020759 2.915580 4.908673 5.078331 4.234403 39 H 3.349589 1.084259 6.596231 3.866306 2.150506 40 H 2.152655 3.865446 8.640536 1.083350 3.409542 41 H 3.840761 2.165719 8.911892 3.398744 1.084071 42 H 3.636454 4.776070 7.073087 4.322428 5.333936 43 H 7.563844 8.323455 2.218187 8.904279 9.574161 44 H 5.746594 4.884029 7.942150 6.309446 5.514164 45 H 9.242915 9.538838 2.743589 10.610033 10.877462 46 H 7.324368 6.592425 2.662020 8.582357 7.954130 47 H 11.242287 11.166732 4.655877 12.608755 12.543527 48 H 9.749127 8.803100 4.626057 10.979828 10.132379 21 22 23 24 25 21 C 0.000000 22 C 6.856618 0.000000 23 C 5.027921 8.836933 0.000000 24 C 7.787372 2.539047 9.789185 0.000000 25 C 2.085868 7.650966 5.590528 7.917854 0.000000 26 C 8.848101 3.031421 11.092075 1.401956 9.051538 27 C 7.923547 3.772243 9.741351 1.401714 7.696919 28 C 9.877315 4.413750 12.193214 2.423510 9.866016 29 C 9.055564 4.954796 10.973645 2.423491 8.635025 30 C 9.976477 5.219104 12.145574 2.801503 9.681200 31 C 11.199238 6.624801 13.414715 4.230702 10.752578 32 H 4.928908 4.214641 4.827459 5.685283 6.023755 33 H 3.209966 3.808738 6.128322 4.610649 3.867728 34 H 2.647308 4.569332 5.117013 6.005591 4.132810 35 H 6.379166 4.855171 5.742104 4.875794 6.502387 36 H 6.126890 5.779572 4.328577 6.383524 6.555511 37 H 6.988799 4.638178 5.938282 5.353309 7.576503 38 H 3.680183 5.649365 5.132902 5.589711 3.148861 39 H 4.686699 7.264712 3.374555 7.403912 4.290619 40 H 4.977140 8.498060 2.161358 9.968081 6.266659 41 H 5.762191 9.422133 2.143135 9.827704 5.533413 42 H 1.081279 6.921039 5.115363 8.175714 3.145668 43 H 7.592582 1.080552 9.807616 2.948250 8.455359 44 H 3.131122 8.473479 6.180165 8.484985 1.081269 45 H 9.019572 2.736434 11.338951 2.163180 9.450115 46 H 7.299974 4.031000 8.831023 2.144392 6.966391 47 H 10.741958 5.077027 13.186277 3.407542 10.790489 48 H 9.367692 5.896306 11.124324 3.407547 8.717462 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807101 6.131724 8.072741 7.510006 8.386004 33 H 5.703826 4.896790 6.796900 6.133124 6.987103 34 H 7.040969 6.451344 8.255429 7.757259 8.577409 35 H 6.207844 4.664924 7.145781 5.849118 6.997485 36 H 7.674451 6.347027 8.729946 7.584176 8.696147 37 H 6.505758 5.547799 7.602103 6.796713 7.734592 38 H 6.919738 5.225717 7.767022 6.298173 7.501560 39 H 8.792648 6.997600 9.675242 8.071264 9.359612 40 H 11.137685 10.219840 12.371580 11.549110 12.566155 41 H 11.208176 9.474958 12.139394 10.552935 11.846583 42 H 9.168357 8.474558 10.279010 9.663453 10.509716 43 H 2.925935 4.318179 4.261152 5.319269 5.301284 44 H 9.617390 8.113392 10.319553 8.928655 10.007993 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871878 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302484 3.269918 0.000000 34 H 9.937593 2.607889 1.781051 0.000000 35 H 8.238957 3.058901 4.231623 4.727256 0.000000 36 H 9.973962 2.502295 4.707786 4.531773 1.776983 37 H 9.043447 2.480500 4.849412 4.872997 1.774874 38 H 8.666292 4.031618 2.575999 3.457049 3.462728 39 H 10.507098 4.290945 4.522608 4.588531 3.514739 40 H 13.922598 4.492899 6.144046 4.650465 6.467539 41 H 12.990133 5.778975 6.599614 6.129386 5.550861 42 H 11.779405 4.885491 3.598454 2.547989 6.810838 43 H 6.636509 5.149126 4.649647 5.350344 5.912324 44 H 10.981438 6.956385 4.760065 5.184858 7.099869 45 H 4.581506 6.841113 5.912016 7.062849 6.674304 46 H 4.600254 5.557917 4.405631 5.942632 3.805840 47 H 2.671529 8.953384 7.688234 9.097372 8.165951 48 H 2.673887 8.037983 6.622985 8.282014 6.066617 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969677 4.804738 0.000000 39 H 3.118175 4.670087 2.432362 0.000000 40 H 4.977642 6.169029 6.054526 4.949560 0.000000 41 H 4.493122 6.262730 4.787560 2.503785 4.296846 42 H 6.390150 7.160937 4.508421 5.347940 4.604142 43 H 6.817049 5.601255 6.642728 8.325667 9.336503 44 H 7.238828 8.323603 3.674285 4.678567 7.084065 45 H 7.987579 6.718129 7.449250 9.299782 11.177816 46 H 5.512028 4.933302 4.312591 5.976695 9.459282 47 H 9.717373 8.516743 8.798573 10.733993 13.276861 48 H 7.828247 7.209869 6.383600 8.044718 11.889705 41 42 43 44 45 41 H 0.000000 42 H 6.216117 0.000000 43 H 10.467255 7.585165 0.000000 44 H 5.802074 4.162224 9.279743 0.000000 45 H 11.648127 9.216807 2.267018 10.098677 0.000000 46 H 8.453403 7.915259 4.784084 7.358419 4.293677 47 H 13.191757 11.096631 4.714177 11.250877 2.456486 48 H 10.495466 10.065865 6.340633 8.890802 4.956857 46 47 48 46 H 0.000000 47 H 4.956682 0.000000 48 H 2.484919 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741417713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 572. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 368 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 572. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3495 3070. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000214 -0.000000954 -0.000000546 2 9 0.000000061 -0.000000897 -0.000000289 3 9 0.000000087 0.000000130 -0.000000258 4 8 0.000000060 0.000000377 0.000000242 5 7 -0.000000045 -0.000000364 0.000000992 6 7 0.000000095 0.000000061 -0.000000461 7 7 -0.000000180 -0.000000053 0.000001005 8 7 -0.000000288 -0.000000724 0.000001626 9 7 -0.000000063 0.000001118 0.000000265 10 6 -0.000000164 0.000000022 -0.000000120 11 6 0.000000015 -0.000000196 -0.000000639 12 6 -0.000000029 -0.000000496 0.000000454 13 6 -0.000000017 -0.000000036 -0.000000018 14 6 0.000000120 0.000000301 -0.000000930 15 6 0.000000056 -0.000000367 -0.000000465 16 6 0.000000008 -0.000000378 -0.000000413 17 6 0.000000031 0.000000445 0.000000067 18 6 0.000000102 -0.000000338 -0.000000305 19 6 0.000000222 -0.000000393 -0.000000185 20 6 0.000000065 0.000000548 -0.000000107 21 6 -0.000000262 -0.000000560 0.000001032 22 6 0.000000063 -0.000000735 -0.000000539 23 6 -0.000000142 0.000000046 -0.000000157 24 6 0.000000071 0.000000035 -0.000000171 25 6 -0.000000166 0.000000145 0.000001556 26 6 0.000000039 -0.000000174 -0.000000247 27 6 0.000000032 0.000000562 -0.000000180 28 6 0.000000011 0.000000095 -0.000000078 29 6 -0.000000087 0.000000800 0.000000019 30 6 -0.000000015 0.000000609 -0.000000001 31 6 -0.000000126 0.000000908 0.000000190 32 1 0.000000151 -0.000000441 -0.000000711 33 1 -0.000000006 -0.000000477 0.000000414 34 1 0.000000042 -0.000000796 0.000000187 35 1 0.000000100 0.000000634 -0.000000768 36 1 0.000000159 0.000000419 -0.000000933 37 1 0.000000193 0.000000208 -0.000001282 38 1 -0.000000191 0.000000443 0.000000516 39 1 -0.000000052 0.000000819 0.000000073 40 1 0.000000072 -0.000000721 -0.000000418 41 1 -0.000000063 0.000000887 -0.000000052 42 1 -0.000000014 -0.000001058 0.000000862 43 1 0.000000097 -0.000001053 -0.000000547 44 1 -0.000000281 0.000000276 0.000001783 45 1 0.000000095 -0.000000524 -0.000000423 46 1 -0.000000022 0.000000693 -0.000000051 47 1 0.000000030 -0.000000054 -0.000000163 48 1 -0.000000078 0.000001206 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001783 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000050 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 20 50 DE= 2.09D-11 DEPred=-1.75D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00201 0.00236 0.00306 0.00382 0.00540 Eigenvalues --- 0.00585 0.00960 0.01260 0.01498 0.01625 Eigenvalues --- 0.01808 0.01951 0.02013 0.02065 0.02077 Eigenvalues --- 0.02136 0.02143 0.02175 0.02175 0.02184 Eigenvalues --- 0.02207 0.02209 0.02212 0.02238 0.02248 Eigenvalues --- 0.02268 0.02276 0.02288 0.02362 0.02460 Eigenvalues --- 0.02490 0.02519 0.02767 0.02887 0.03916 Eigenvalues --- 0.04861 0.04919 0.05307 0.05573 0.05636 Eigenvalues --- 0.05712 0.05859 0.06034 0.06544 0.06598 Eigenvalues --- 0.07085 0.08274 0.08316 0.09364 0.12528 Eigenvalues --- 0.14589 0.14944 0.15368 0.15979 0.15997 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16013 Eigenvalues --- 0.16025 0.16054 0.16194 0.16845 0.17303 Eigenvalues --- 0.17819 0.18826 0.20766 0.22018 0.22209 Eigenvalues --- 0.22643 0.23003 0.23303 0.24032 0.24196 Eigenvalues --- 0.24430 0.24715 0.24856 0.25004 0.25089 Eigenvalues --- 0.25141 0.25472 0.25851 0.26754 0.27055 Eigenvalues --- 0.27791 0.28833 0.29384 0.31026 0.31392 Eigenvalues --- 0.32061 0.33045 0.33786 0.34451 0.34500 Eigenvalues --- 0.34511 0.34554 0.34787 0.35171 0.35347 Eigenvalues --- 0.35405 0.35424 0.35463 0.35514 0.35547 Eigenvalues --- 0.35599 0.35626 0.35853 0.35914 0.36048 Eigenvalues --- 0.36342 0.41179 0.42105 0.42519 0.42539 Eigenvalues --- 0.43030 0.44347 0.45124 0.45619 0.46469 Eigenvalues --- 0.46762 0.47002 0.47563 0.47724 0.47790 Eigenvalues --- 0.48781 0.48951 0.49796 0.51096 0.52495 Eigenvalues --- 0.53704 0.54115 0.56232 0.56922 0.61110 Eigenvalues --- 0.64068 0.67212 1.26811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-4.86218672D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00912877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55473 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 -0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 -0.00000 0.00000 0.00000 0.00000 1.94474 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 -0.00000 0.00000 0.00000 0.00000 1.93101 A32 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 -0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 -0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 -0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 0.00000 0.00000 1.92864 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92267 0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09006 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D3 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D4 3.13228 -0.00000 0.00000 0.00001 0.00001 3.13228 D5 -2.79237 0.00000 0.00000 -0.00001 -0.00001 -2.79238 D6 -0.71241 -0.00000 0.00000 -0.00001 -0.00001 -0.71241 D7 1.41115 -0.00000 0.00000 -0.00001 -0.00001 1.41114 D8 3.10118 0.00000 0.00000 -0.00001 -0.00001 3.10117 D9 0.00207 0.00000 0.00000 0.00000 0.00000 0.00208 D10 -0.99656 -0.00000 0.00000 -0.00000 -0.00000 -0.99656 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0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D124 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000333 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.683453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726687 2.571944 2 9 0 -3.562990 -1.071735 1.753725 3 9 0 -7.004176 -1.083846 -1.411527 4 8 0 -0.860874 0.258453 -1.269391 5 7 0 -2.103466 2.031834 0.710602 6 7 0 1.541901 -1.033024 0.241346 7 7 0 -1.798983 2.729512 -0.403062 8 7 0 -3.482932 3.731104 0.711431 9 7 0 8.620925 0.986159 -1.665615 10 6 0 -1.547675 -0.221116 -0.144929 11 6 0 -0.889163 -1.576752 0.259136 12 6 0 -1.407289 0.798725 1.007993 13 6 0 -3.027263 -0.455952 -0.471874 14 6 0 -0.801472 -2.524451 -0.938168 15 6 0 0.471845 -1.400745 0.874603 16 6 0 -3.961824 -0.867185 0.477986 17 6 0 -3.505978 -0.269871 -1.770084 18 6 0 2.641018 -0.979566 1.066900 19 6 0 -5.299322 -1.084680 0.194690 20 6 0 -4.839750 -0.476108 -2.105847 21 6 0 -3.110451 2.639861 1.357028 22 6 0 2.392180 -1.322845 2.372490 23 6 0 -5.716747 -0.880308 -1.111877 24 6 0 3.933582 -0.568409 0.501216 25 6 0 -2.655888 3.736683 -0.357965 26 6 0 5.117458 -0.612706 1.250853 27 6 0 3.990437 -0.117260 -0.824693 28 6 0 6.322814 -0.213593 0.698909 29 6 0 5.191558 0.283468 -1.386936 30 6 0 6.367434 0.238906 -0.627070 31 6 0 7.609998 0.650968 -1.200527 32 1 0 -1.538704 -2.019638 1.021257 33 1 0 -0.345908 1.022485 1.144184 34 1 0 -1.815383 0.405587 1.939309 35 1 0 -0.137764 -2.106960 -1.696576 36 1 0 -1.789388 -2.680569 -1.379117 37 1 0 -0.406941 -3.493531 -0.621802 38 1 0 -1.036876 1.216823 -1.329792 39 1 0 -2.794830 0.038123 -2.528388 40 1 0 -5.988625 -1.401973 0.967886 41 1 0 -5.200498 -0.328860 -3.117474 42 1 0 -3.527726 2.261407 2.279967 43 1 0 3.074638 -1.355105 3.209631 44 1 0 -2.674854 4.499374 -1.124180 45 1 0 5.104027 -0.969938 2.275528 46 1 0 3.073675 -0.085981 -1.403053 47 1 0 7.234563 -0.252403 1.285440 48 1 0 5.227047 0.633140 -2.413335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732540 4.675546 0.000000 4 O 4.610878 4.267324 6.289843 0.000000 5 N 5.067320 3.584754 6.182868 2.934158 0.000000 6 N 2.560374 5.324349 8.704597 3.118264 4.785630 7 N 5.929251 4.713059 6.530907 2.781493 1.348967 8 N 7.147318 4.915287 6.331655 4.781019 2.188708 9 N 9.349955 12.820866 15.763670 9.517934 11.034147 10 C 3.857809 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358259 2.388550 3.834090 12 C 3.665450 2.949879 6.381481 2.403527 1.446949 13 C 5.007362 2.370544 4.134373 2.416537 2.905293 14 C 3.915889 4.121001 6.385370 2.803176 5.017307 15 C 1.749068 4.142583 7.824175 3.020892 4.294383 16 C 5.218505 1.352190 3.587912 3.733132 3.451365 17 C 6.245468 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242590 9.959078 4.387960 5.630773 19 C 6.522255 2.333582 2.342320 4.862854 4.493587 20 C 7.387960 4.108671 2.352906 4.131669 4.659336 21 C 5.947317 3.760068 6.057391 4.198782 1.342230 22 C 1.712244 5.992494 10.132494 5.132852 5.850349 23 C 7.481949 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617133 11.115702 5.177409 6.576554 25 C 7.068695 5.329442 6.576861 4.018812 2.086508 26 C 4.705983 8.707110 12.419512 6.546068 7.708904 27 C 4.969022 8.038253 11.052610 4.886117 6.641641 28 C 6.079708 9.978886 13.521093 7.463405 8.720336 29 C 6.287104 9.399065 12.272167 6.053625 7.789340 30 C 6.764804 10.295596 13.459756 7.256818 8.761285 31 C 8.190138 11.684647 14.718295 8.480241 9.995528 32 H 2.772009 2.352182 6.055207 3.300943 4.102425 33 H 3.282706 3.886761 7.436452 2.583462 2.072628 34 H 3.387923 2.295877 6.353746 3.350894 2.058493 35 H 4.374443 4.970758 6.948067 2.510091 5.175724 36 H 4.787461 3.943185 5.453860 3.084158 5.164525 37 H 3.825934 4.633451 7.067798 3.834425 5.931539 38 H 5.200570 4.596393 6.395970 0.976267 2.442348 39 H 6.451717 4.489805 4.497198 2.318147 3.865738 40 H 6.925031 2.571051 2.606561 5.835773 5.191502 41 H 8.343605 5.192482 2.594902 4.753175 5.460645 42 H 5.848562 3.374613 6.074830 4.870510 2.131696 43 H 2.448292 6.801328 11.091040 6.176849 6.673025 44 H 8.005500 6.333118 7.070923 4.614869 3.127565 45 H 4.438826 8.683308 12.657644 7.046662 7.962888 46 H 4.892590 7.415003 10.127137 3.951858 5.979588 47 H 6.782687 10.838716 14.515738 8.504367 9.630523 48 H 7.110080 9.876019 12.391711 6.205787 8.090226 6 7 8 9 10 6 N 0.000000 7 N 5.072814 0.000000 8 N 6.940233 2.254099 0.000000 9 N 7.604353 10.639915 12.636788 0.000000 10 C 3.217744 2.972540 4.483148 10.352315 0.000000 11 C 2.491190 4.450863 5.924993 10.035684 1.560337 12 C 3.555387 2.423311 3.604869 10.380193 1.545644 13 C 4.660360 3.414760 4.374846 11.797669 1.533370 14 C 3.017781 5.374522 7.003097 10.081425 2.547822 15 C 1.296631 4.883453 6.480953 8.863269 2.551358 16 C 5.511305 4.288398 4.629049 12.897886 2.575566 17 C 5.487197 3.711991 4.708104 12.192223 2.545281 18 C 1.375665 5.969225 7.734308 6.862216 4.425937 19 C 6.841577 5.211308 5.172820 14.195858 3.864704 20 C 6.822385 4.735160 5.242007 13.547022 3.840310 21 C 6.031518 2.196793 1.321494 12.226867 3.589336 22 C 2.312736 6.456867 7.925809 7.773999 4.803505 23 C 7.385289 5.374207 5.438705 14.469249 4.330206 24 C 2.450213 6.675051 8.575236 5.392867 5.530126 25 C 6.382062 1.323146 1.351902 11.680833 4.115543 26 C 3.739035 7.857672 9.650200 4.830780 6.820964 27 C 2.823189 6.465235 8.545222 4.833850 5.580640 28 C 4.872162 8.708604 10.569457 3.508803 7.915599 29 C 4.207665 7.471198 9.567450 3.511695 6.871276 30 C 5.065346 8.540706 10.536448 2.591367 7.943112 31 C 6.460390 9.668775 11.670300 1.162167 9.259470 32 H 3.327430 4.964962 6.078408 10.930332 2.143537 33 H 2.933267 2.723846 4.167110 9.396829 2.156988 34 H 4.027907 3.299636 3.917584 11.056630 2.192823 35 H 2.780315 5.274874 7.146442 9.288863 2.819905 36 H 4.054354 5.497431 6.953275 11.040906 2.762346 37 H 3.255319 6.380587 7.964583 10.132104 3.498197 38 H 3.765684 1.930767 4.058495 9.666391 1.931964 39 H 5.256046 3.571036 4.960647 11.487498 2.702496 40 H 7.574484 6.041669 5.717757 15.035873 4.728088 41 H 7.565544 5.319020 5.838994 13.959545 4.710706 42 H 6.380468 3.225883 2.149958 12.836807 3.995453 43 H 3.356148 7.313537 8.666732 7.746667 5.822780 44 H 7.088943 2.102279 2.147719 11.841894 4.951010 45 H 4.102514 8.277217 9.913731 5.632717 7.117899 46 H 2.438703 5.715748 7.875930 5.656006 4.791452 47 H 5.840027 9.661667 11.448254 3.487802 8.898013 48 H 4.837742 7.602702 9.758344 3.493152 7.195296 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074128 0.000000 15 C 1.504035 2.895964 3.866445 2.483986 0.000000 16 C 3.161111 3.095450 1.394543 3.839250 4.483236 17 C 3.559970 3.641992 1.396117 3.617950 4.908800 18 C 3.670325 4.422056 5.896728 4.272903 2.218035 19 C 4.437994 4.399613 2.449868 4.856641 5.819669 20 C 4.734099 4.806557 2.440365 4.676202 6.160444 21 C 4.890738 2.532265 3.596645 6.104869 5.421446 22 C 3.911260 4.560579 6.181608 4.754338 2.436683 23 C 5.066584 5.087674 2.796964 5.185876 6.520401 24 C 4.932974 5.536315 7.029433 5.321529 3.579920 25 C 5.633358 3.472238 4.210591 6.555707 6.139634 26 C 6.163796 6.680078 8.326395 6.593961 4.726975 27 C 5.207235 5.773493 7.034722 5.363752 4.112838 28 C 7.352837 7.802231 9.426209 7.666520 5.972775 29 C 6.568495 7.038889 8.302596 6.633416 5.497892 30 C 7.532608 7.964494 9.421638 7.689353 6.300909 31 C 8.906688 9.284981 10.719493 8.994718 7.711610 32 H 1.094934 2.821457 2.624950 2.153531 2.108754 33 H 2.799012 1.093227 3.462236 4.138173 2.571661 34 H 2.758720 1.090160 2.832791 4.230013 3.102877 35 H 2.161141 4.167661 3.546115 1.090867 2.735201 36 H 2.170873 4.236719 2.702656 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718684 38 H 3.217230 2.403591 2.737853 3.769074 3.739955 39 H 3.742951 3.874246 2.127766 3.615116 4.931720 40 H 5.151445 5.082649 3.426008 5.639109 6.461143 41 H 5.616612 5.716586 3.426120 5.377864 7.018624 42 H 5.077129 2.872909 3.899632 6.379129 5.602051 43 H 4.946338 5.438186 7.182976 5.796191 3.496994 44 H 6.482404 4.455074 5.010484 7.271745 6.979130 45 H 6.352353 6.865279 8.598272 6.900672 4.858529 46 H 4.548555 5.164774 6.182671 4.602067 3.699438 47 H 8.294705 8.709964 10.413197 8.642020 6.871815 48 H 7.030914 7.466414 8.549213 6.963444 6.128554 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630004 6.807179 0.000000 19 C 1.384364 2.782145 7.988791 0.000000 20 C 2.756789 1.390762 8.141355 2.423641 0.000000 21 C 3.714421 4.289733 6.801751 4.473745 4.969028 22 C 6.646062 7.284088 1.372708 7.997421 8.548291 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901091 7.784278 1.469616 9.252406 9.152959 25 C 4.857971 4.332344 7.233979 5.526183 5.056871 26 C 9.115670 9.143700 2.510216 10.480818 10.508667 27 C 8.093071 7.557333 2.478432 9.395459 8.929856 28 C 10.307752 10.134310 3.778592 11.665636 11.512532 29 C 9.412031 8.723537 3.757900 10.697285 10.085679 30 C 10.446921 9.952367 4.270877 11.770317 11.326915 31 C 11.791067 11.168583 5.700056 13.099986 12.533400 32 H 2.737663 3.837113 4.307425 3.962273 4.801892 33 H 4.133947 4.488783 3.596652 5.466076 5.744832 34 H 2.891820 4.132064 4.747553 4.171621 5.127130 35 H 4.570470 3.837339 4.077921 5.591389 4.993581 36 H 3.384770 2.985130 5.338998 4.164537 3.833078 37 H 4.554604 4.616770 4.296718 5.514038 5.563904 38 H 4.020755 2.915575 4.908682 5.078327 4.234398 39 H 3.349589 1.084259 6.596228 3.866306 2.150505 40 H 2.152655 3.865446 8.640542 1.083350 3.409542 41 H 3.840760 2.165719 8.911889 3.398743 1.084071 42 H 3.636436 4.776061 7.073107 4.322410 5.333925 43 H 7.563844 8.323448 2.218187 8.904280 9.574156 44 H 5.746580 4.884020 7.942173 6.309430 5.514151 45 H 9.242909 9.538829 2.743591 10.610029 10.877454 46 H 7.324399 6.592447 2.662020 8.582380 7.954144 47 H 11.242287 11.166725 4.655877 12.608755 12.543521 48 H 9.749157 8.803120 4.626057 10.979852 10.132393 21 22 23 24 25 21 C 0.000000 22 C 6.856614 0.000000 23 C 5.027909 8.836932 0.000000 24 C 7.787414 2.539048 9.789188 0.000000 25 C 2.085868 7.650961 5.590514 7.917899 0.000000 26 C 8.848105 3.031420 11.092074 1.401956 9.051541 27 C 7.923650 3.772246 9.741362 1.401714 7.697035 28 C 9.877338 4.413750 12.193214 2.423510 9.866040 29 C 9.055676 4.954799 10.973657 2.423491 8.635154 30 C 9.976550 5.219107 12.145580 2.801503 9.681282 31 C 11.199322 6.624803 13.414723 4.230702 10.752672 32 H 4.928901 4.214642 4.827461 5.685282 6.023751 33 H 3.209970 3.808732 6.128323 4.610682 3.867729 34 H 2.647307 4.569323 5.117021 6.005613 4.132810 35 H 6.379160 4.855178 5.742090 4.875786 6.502384 36 H 6.126881 5.779575 4.328568 6.383515 6.555509 37 H 6.988794 4.638183 5.938278 5.353284 7.576501 38 H 3.680183 5.649357 5.132898 5.589732 3.148863 39 H 4.686696 7.264704 3.374555 7.403912 4.290616 40 H 4.977122 8.498063 2.161358 9.968090 6.266642 41 H 5.762184 9.422127 2.143135 9.827701 5.533404 42 H 1.081279 6.921034 5.115349 8.175753 3.145668 43 H 7.592576 1.080552 9.807615 2.948252 8.455352 44 H 3.131122 8.473475 6.180150 8.485032 1.081269 45 H 9.019532 2.736432 11.338946 2.163181 9.450072 46 H 7.300115 4.031004 8.831039 2.144392 6.966553 47 H 10.741957 5.077026 13.186275 3.407542 10.790488 48 H 9.367841 5.896310 11.124341 3.407547 8.717638 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131719 8.072742 7.510001 8.386002 33 H 5.703823 4.896875 6.796912 6.133208 6.987153 34 H 7.040965 6.451405 8.255436 7.757322 8.577447 35 H 6.207857 4.664882 7.145785 5.849076 6.997466 36 H 7.674459 6.346992 8.729947 7.584140 8.696129 37 H 6.505765 5.547729 7.602096 6.796641 7.734551 38 H 6.919735 5.225780 7.767030 6.298238 7.501597 39 H 8.792642 6.997612 9.675238 8.071276 9.359616 40 H 11.137688 10.219858 12.371585 11.549129 12.566168 41 H 11.208169 9.474961 12.139389 10.552939 11.846582 42 H 9.168359 8.474654 10.279032 9.663557 10.509785 43 H 2.925932 4.318184 4.261152 5.319276 5.301288 44 H 9.617394 8.113514 10.319580 8.928793 10.008081 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156616 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302538 3.269921 0.000000 34 H 9.937635 2.607889 1.781051 0.000000 35 H 8.238935 3.058901 4.231627 4.727257 0.000000 36 H 9.973941 2.502293 4.707790 4.531775 1.776983 37 H 9.043401 2.480502 4.849415 4.872999 1.774873 38 H 8.666333 4.031618 2.575997 3.457051 3.462726 39 H 10.507104 4.290946 4.522607 4.588537 3.514726 40 H 13.922612 4.492900 6.144048 4.650471 6.467530 41 H 12.990132 5.778975 6.599613 6.129394 5.550844 42 H 11.779485 4.885479 3.598458 2.547986 6.810828 43 H 6.636514 5.149127 4.649639 5.350332 5.912332 44 H 10.981541 6.956382 4.760066 5.184858 7.099868 45 H 4.581505 6.841122 5.911978 7.062815 6.674339 46 H 4.600254 5.557909 4.405753 5.942719 3.805765 47 H 2.671529 8.953387 7.688228 9.097364 8.165967 48 H 2.673887 8.037976 6.623094 8.282097 6.066555 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969682 4.804738 0.000000 39 H 3.118177 4.670082 2.432359 0.000000 40 H 4.977632 6.169029 6.054522 4.949560 0.000000 41 H 4.493116 6.262724 4.787555 2.503784 4.296846 42 H 6.390136 7.160927 4.508420 5.347935 4.604121 43 H 6.817052 5.601261 6.642719 8.325659 9.336506 44 H 7.238828 8.323602 3.674287 4.678563 7.084047 45 H 7.987607 6.718170 7.449225 9.299771 11.177814 46 H 5.511972 4.933197 4.312690 5.976716 9.459306 47 H 9.717384 8.516752 8.798567 10.733985 13.276862 48 H 7.828195 7.209773 6.383690 8.044737 11.889729 41 42 43 44 45 41 H 0.000000 42 H 6.216109 0.000000 43 H 10.467249 7.585159 0.000000 44 H 5.802063 4.162224 9.279736 0.000000 45 H 11.648119 9.216766 2.267008 10.098633 0.000000 46 H 8.453411 7.915388 4.784091 7.358590 4.293677 47 H 13.191749 11.096630 4.714175 11.250876 2.456484 48 H 10.495473 10.066003 6.340641 8.890992 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757734 0.0628112 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735960702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2432. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2619 2213. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2432. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3153 597. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000039 -0.000000948 -0.000000913 2 9 0.000000025 -0.000000844 -0.000000464 3 9 0.000000095 0.000000126 -0.000000197 4 8 0.000000007 0.000000360 -0.000000061 5 7 -0.000000091 -0.000000591 0.000000844 6 7 0.000000274 0.000000169 -0.000000358 7 7 -0.000000004 0.000000125 0.000000967 8 7 -0.000000053 -0.000000378 0.000001258 9 7 -0.000000039 0.000001123 0.000000279 10 6 0.000000171 -0.000000098 0.000000153 11 6 0.000000005 0.000000028 -0.000000389 12 6 -0.000000079 -0.000000313 0.000000321 13 6 -0.000000027 0.000000037 -0.000000483 14 6 0.000000195 0.000000036 -0.000001069 15 6 0.000000099 -0.000000515 -0.000000167 16 6 -0.000000231 -0.000000602 0.000000291 17 6 -0.000000049 0.000000484 -0.000000076 18 6 -0.000000218 -0.000000414 -0.000000489 19 6 0.000000344 -0.000000346 -0.000000096 20 6 -0.000000213 0.000000458 0.000000058 21 6 -0.000000037 -0.000000824 0.000001205 22 6 0.000000325 -0.000000709 -0.000000418 23 6 0.000000046 0.000000183 -0.000000621 24 6 0.000000106 0.000000065 -0.000000164 25 6 -0.000000568 0.000000033 0.000001769 26 6 0.000000221 -0.000000218 -0.000000253 27 6 -0.000000075 0.000000692 -0.000000319 28 6 -0.000000128 -0.000000035 0.000000181 29 6 -0.000000152 0.000000791 0.000000112 30 6 0.000000083 0.000000639 -0.000000132 31 6 -0.000000156 0.000000957 0.000000143 32 1 0.000000173 -0.000000396 -0.000000736 33 1 -0.000000054 -0.000000449 0.000000462 34 1 -0.000000039 -0.000000929 0.000000196 35 1 0.000000108 0.000000696 -0.000000764 36 1 0.000000127 0.000000452 -0.000000932 37 1 0.000000123 0.000000260 -0.000001254 38 1 -0.000000124 0.000000489 0.000000592 39 1 0.000000023 0.000000795 0.000000145 40 1 0.000000049 -0.000000744 -0.000000395 41 1 -0.000000043 0.000000883 -0.000000009 42 1 -0.000000186 -0.000001007 0.000001040 43 1 0.000000159 -0.000001007 -0.000000542 44 1 -0.000000232 0.000000199 0.000001792 45 1 0.000000072 -0.000000592 -0.000000438 46 1 0.000000028 0.000000700 -0.000000022 47 1 0.000000078 -0.000000074 -0.000000166 48 1 -0.000000104 0.000001253 0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001792 RMS 0.000000526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000069 Search for a local minimum. Step number 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 20 51 DE= -5.46D-12 DEPred=-2.68D-11 R= 2.03D-01 Trust test= 2.03D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00137 0.00287 0.00302 0.00372 0.00536 Eigenvalues --- 0.00595 0.00955 0.01254 0.01499 0.01619 Eigenvalues --- 0.01808 0.01964 0.02010 0.02066 0.02078 Eigenvalues --- 0.02136 0.02143 0.02172 0.02175 0.02184 Eigenvalues --- 0.02206 0.02209 0.02212 0.02238 0.02248 Eigenvalues --- 0.02268 0.02276 0.02289 0.02365 0.02462 Eigenvalues --- 0.02491 0.02519 0.02748 0.02890 0.03911 Eigenvalues --- 0.04846 0.04920 0.05245 0.05571 0.05635 Eigenvalues --- 0.05718 0.05842 0.06030 0.06551 0.06585 Eigenvalues --- 0.07064 0.08277 0.08337 0.09376 0.12496 Eigenvalues --- 0.14691 0.15091 0.15447 0.15981 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16014 Eigenvalues --- 0.16041 0.16062 0.16207 0.16870 0.17378 Eigenvalues --- 0.17828 0.18829 0.20618 0.22029 0.22307 Eigenvalues --- 0.22654 0.23112 0.23313 0.24005 0.24194 Eigenvalues --- 0.24541 0.24723 0.24881 0.25002 0.25083 Eigenvalues --- 0.25280 0.25537 0.25850 0.26770 0.27069 Eigenvalues --- 0.27857 0.28822 0.29359 0.31147 0.31325 Eigenvalues --- 0.32209 0.33084 0.33862 0.34464 0.34502 Eigenvalues --- 0.34535 0.34576 0.34785 0.35161 0.35342 Eigenvalues --- 0.35407 0.35425 0.35464 0.35518 0.35540 Eigenvalues --- 0.35598 0.35644 0.35860 0.35902 0.36049 Eigenvalues --- 0.36363 0.41249 0.42136 0.42515 0.42653 Eigenvalues --- 0.43017 0.44612 0.45048 0.45622 0.46499 Eigenvalues --- 0.46765 0.47387 0.47657 0.47719 0.48039 Eigenvalues --- 0.48861 0.49204 0.49910 0.51079 0.52465 Eigenvalues --- 0.53681 0.54087 0.56193 0.56931 0.61085 Eigenvalues --- 0.64146 0.67164 1.26792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-5.53231348D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59873 0.40127 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 -0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 -0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 -0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 -0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 -0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 -0.00000 0.00000 2.49726 R14 2.55473 -0.00000 -0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 -0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 -0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 -0.00000 0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 -0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 -0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 -0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 -0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 -0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 -0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 -0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.757196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726720 2.571939 2 9 0 -3.562986 -1.071725 1.753731 3 9 0 -7.004187 -1.083831 -1.411504 4 8 0 -0.860876 0.258430 -1.269405 5 7 0 -2.103445 2.031833 0.710583 6 7 0 1.541895 -1.033030 0.241347 7 7 0 -1.798962 2.729500 -0.403088 8 7 0 -3.482891 3.731118 0.711410 9 7 0 8.620907 0.986216 -1.665594 10 6 0 -1.547673 -0.221128 -0.144936 11 6 0 -0.889168 -1.576764 0.259136 12 6 0 -1.407278 0.798720 1.007979 13 6 0 -3.027265 -0.455957 -0.471873 14 6 0 -0.801482 -2.524471 -0.938162 15 6 0 0.471841 -1.400761 0.874603 16 6 0 -3.961824 -0.867180 0.477994 17 6 0 -3.505984 -0.269881 -1.770082 18 6 0 2.641013 -0.979578 1.066899 19 6 0 -5.299324 -1.084667 0.194704 20 6 0 -4.839759 -0.476111 -2.105838 21 6 0 -3.110418 2.639876 1.357012 22 6 0 2.392180 -1.322871 2.372487 23 6 0 -5.716754 -0.880300 -1.111862 24 6 0 3.933575 -0.568408 0.501218 25 6 0 -2.655856 3.736680 -0.357992 26 6 0 5.117455 -0.612730 1.250848 27 6 0 3.990422 -0.117222 -0.824678 28 6 0 6.322808 -0.213603 0.698908 29 6 0 5.191540 0.283520 -1.386916 30 6 0 6.367422 0.238935 -0.627058 31 6 0 7.609982 0.651013 -1.200511 32 1 0 -1.538711 -2.019642 1.021261 33 1 0 -0.345895 1.022472 1.144167 34 1 0 -1.815373 0.405589 1.939298 35 1 0 -0.137768 -2.106990 -1.696570 36 1 0 -1.789398 -2.680583 -1.379112 37 1 0 -0.406960 -3.493553 -0.621788 38 1 0 -1.036870 1.216801 -1.329810 39 1 0 -2.794837 0.038104 -2.528391 40 1 0 -5.988627 -1.401952 0.967905 41 1 0 -5.200511 -0.328866 -3.117464 42 1 0 -3.527692 2.261434 2.279957 43 1 0 3.074638 -1.355136 3.209626 44 1 0 -2.674819 4.499366 -1.124213 45 1 0 5.104030 -0.969994 2.275511 46 1 0 3.073657 -0.085926 -1.403031 47 1 0 7.234562 -0.252432 1.285433 48 1 0 5.227025 0.633221 -2.413306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732540 4.675546 0.000000 4 O 4.610890 4.267325 6.289843 0.000000 5 N 5.067337 3.584758 6.182870 2.934159 0.000000 6 N 2.560374 5.324341 8.704597 3.118260 4.785611 7 N 5.929268 4.713062 6.530908 2.781492 1.348967 8 N 7.147335 4.915297 6.331668 4.781021 2.188708 9 N 9.349953 12.820849 15.763668 9.517922 11.034096 10 C 3.857818 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104542 6.358261 2.388551 3.834090 12 C 3.665467 2.949880 6.381480 2.403528 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905296 14 C 3.915880 4.121003 6.385377 2.803175 5.017307 15 C 1.749067 4.142579 7.824175 3.020897 4.294380 16 C 5.218507 1.352190 3.587912 3.733132 3.451368 17 C 6.245473 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242582 9.959078 4.387961 5.630758 19 C 6.522255 2.333582 2.342320 4.862854 4.493589 20 C 7.387963 4.108671 2.352906 4.131669 4.659337 21 C 5.947333 3.760078 6.057401 4.198785 1.342230 22 C 1.712244 5.992489 10.132494 5.132860 5.850351 23 C 7.481950 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617122 11.115701 5.177405 6.576527 25 C 7.068713 5.329449 6.576868 4.018813 2.086508 26 C 4.705983 8.707102 12.419511 6.546070 7.708891 27 C 4.969022 8.038237 11.052607 4.886101 6.641588 28 C 6.079707 9.978875 13.521092 7.463403 8.720313 29 C 6.287104 9.399047 12.272164 6.053609 7.789282 30 C 6.764803 10.295581 13.459754 7.256808 8.761242 31 C 8.190137 11.684630 14.718292 8.480230 9.995480 32 H 2.772006 2.352180 6.055206 3.300942 4.102426 33 H 3.282724 3.886760 7.436452 2.583465 2.072628 34 H 3.387939 2.295875 6.353742 3.350894 2.058493 35 H 4.374433 4.970762 6.948081 2.510093 5.175725 36 H 4.787455 3.943190 5.453869 3.084151 5.164524 37 H 3.825919 4.633448 7.067801 3.834426 5.931540 38 H 5.200584 4.596394 6.395971 0.976267 2.442347 39 H 6.451723 4.489805 4.497199 2.318145 3.865737 40 H 6.925030 2.571052 2.606560 5.835774 5.191505 41 H 8.343609 5.192482 2.594902 4.753175 5.460646 42 H 5.848578 3.374627 6.074842 4.870514 2.131697 43 H 2.448293 6.801324 11.091040 6.176858 6.673030 44 H 8.005517 6.333124 7.070930 4.614869 3.127565 45 H 4.438825 8.683304 12.657644 7.046670 7.962893 46 H 4.892589 7.414984 10.127133 3.951833 5.979520 47 H 6.782687 10.838708 14.515738 8.504368 9.630508 48 H 7.110079 9.875998 12.391707 6.205764 8.090154 6 7 8 9 10 6 N 0.000000 7 N 5.072795 0.000000 8 N 6.940212 2.254099 0.000000 9 N 7.604354 10.639861 12.636716 0.000000 10 C 3.217737 2.972540 4.483151 10.352300 0.000000 11 C 2.491190 4.450862 5.924995 10.035685 1.560337 12 C 3.555369 2.423311 3.604869 10.380156 1.545644 13 C 4.660356 3.414761 4.374855 11.797659 1.533371 14 C 3.017789 5.374521 7.003102 10.081443 2.547822 15 C 1.296632 4.883451 6.480951 8.863269 2.551359 16 C 5.511300 4.288400 4.629061 12.897875 2.575567 17 C 5.487197 3.711991 4.708113 12.192219 2.545282 18 C 1.375665 5.969212 7.734289 6.862216 4.425933 19 C 6.841573 5.211311 5.172833 14.195849 3.864704 20 C 6.822386 4.735160 5.242018 13.547020 3.840310 21 C 6.031497 2.196793 1.321494 12.226804 3.589340 22 C 2.312736 6.456872 7.925809 7.773997 4.803509 23 C 7.385289 5.374208 5.438717 14.469245 4.330207 24 C 2.450213 6.675024 8.575202 5.392867 5.530118 25 C 6.382042 1.323146 1.351902 11.680765 4.115545 26 C 3.739034 7.857661 9.650180 4.830780 6.820961 27 C 2.823190 6.465179 8.545157 4.833850 5.580623 28 C 4.872161 8.708582 10.569424 3.508803 7.915593 29 C 4.207666 7.471135 9.567375 3.511695 6.871258 30 C 5.065346 8.540661 10.536390 2.591367 7.943099 31 C 6.460390 9.668724 11.670233 1.162168 9.259456 32 H 3.327431 4.964962 6.078412 10.930334 2.143536 33 H 2.933244 2.723847 4.167108 9.396787 2.156988 34 H 4.027891 3.299636 3.917584 11.056596 2.192822 35 H 2.780320 5.274874 7.146449 9.288879 2.819908 36 H 4.054360 5.497427 6.953281 11.040921 2.762343 37 H 3.255336 6.380586 7.964587 10.132139 3.498196 38 H 3.765674 1.930765 4.058496 9.666364 1.931964 39 H 5.256046 3.571035 4.960653 11.487496 2.702495 40 H 7.574480 6.041672 5.717771 15.035862 4.728089 41 H 7.565546 5.319020 5.839004 13.959547 4.710706 42 H 6.380449 3.225883 2.149958 12.836745 3.995459 43 H 3.356148 7.313544 8.666733 7.746664 5.822785 44 H 7.088923 2.102278 2.147719 11.841822 4.951011 45 H 4.102512 8.277224 9.913732 5.632717 7.117901 46 H 2.438705 5.715674 7.875850 5.656007 4.791428 47 H 5.840026 9.661654 11.448230 3.487802 8.898010 48 H 4.837743 7.602621 9.758251 3.493153 7.195273 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074132 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839254 4.483235 17 C 3.559972 3.641991 1.396117 3.617956 4.908802 18 C 3.670325 4.422044 5.896726 4.272907 2.218035 19 C 4.437994 4.399613 2.449868 4.856646 5.819667 20 C 4.734101 4.806556 2.440365 4.676209 6.160447 21 C 4.890740 2.532265 3.596654 6.104874 5.421443 22 C 3.911260 4.560582 6.181610 4.754336 2.436683 23 C 5.066586 5.087674 2.796963 5.185882 6.520401 24 C 4.932974 5.536295 7.029428 5.321538 3.579920 25 C 5.633358 3.472238 4.210597 6.555709 6.139632 26 C 6.163796 6.680069 8.326393 6.593962 4.726974 27 C 5.207237 5.773452 7.034710 5.363774 4.112839 28 C 7.352837 7.802214 9.426205 7.666526 5.972774 29 C 6.568497 7.038846 8.302584 6.633439 5.497893 30 C 7.532609 7.964462 9.421629 7.689368 6.300909 31 C 8.906689 9.284946 10.719484 8.994735 7.711610 32 H 1.094934 2.821457 2.624949 2.153531 2.108753 33 H 2.799009 1.093227 3.462237 4.138171 2.571656 34 H 2.758718 1.090160 2.832789 4.230012 3.102874 35 H 2.161141 4.167661 3.546123 1.090867 2.735199 36 H 2.170873 4.236717 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769073 3.739956 39 H 3.742951 3.874245 2.127765 3.615120 4.931723 40 H 5.151446 5.082649 3.426008 5.639115 6.461142 41 H 5.616614 5.716586 3.426120 5.377871 7.018627 42 H 5.077134 2.872911 3.899643 6.379138 5.602049 43 H 4.946339 5.438190 7.182979 5.796188 3.496994 44 H 6.482404 4.455074 5.010489 7.271747 6.979128 45 H 6.352350 6.865283 8.598274 6.900664 4.858526 46 H 4.548558 5.164721 6.182656 4.602098 3.699440 47 H 8.294704 8.709953 10.413195 8.642021 6.871814 48 H 7.030917 7.466361 8.549197 6.963474 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630000 6.807180 0.000000 19 C 1.384363 2.782145 7.988787 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714432 4.289740 6.801733 4.473755 4.969036 22 C 6.646060 7.284092 1.372708 7.997419 8.548294 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901084 7.784277 1.469617 9.252400 9.152959 25 C 4.857978 4.332349 7.233964 5.526191 5.056878 26 C 9.115666 9.143701 2.510216 10.480814 10.508669 27 C 8.093059 7.557328 2.478433 9.395450 8.929853 28 C 10.307746 10.134310 3.778591 11.665631 11.512533 29 C 9.412018 8.723532 3.757901 10.697275 10.085676 30 C 10.446911 9.952363 4.270877 11.770309 11.326914 31 C 11.791055 11.168579 5.700055 13.099977 12.533399 32 H 2.737661 3.837111 4.307424 3.962271 4.801891 33 H 4.133946 4.488784 3.596636 5.466075 5.744832 34 H 2.891816 4.132060 4.747541 4.171617 5.127127 35 H 4.570477 3.837350 4.077921 5.591398 4.993595 36 H 3.384776 2.985132 5.339001 4.164544 3.833084 37 H 4.554603 4.616773 4.296728 5.514039 5.563908 38 H 4.020756 2.915576 4.908678 5.078328 4.234399 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640537 1.083350 3.409542 41 H 3.840761 2.165719 8.911892 3.398744 1.084071 42 H 3.636450 4.776070 7.073089 4.322425 5.333936 43 H 7.563843 8.323452 2.218187 8.904278 9.574159 44 H 5.746587 4.884025 7.942158 6.309437 5.514157 45 H 9.242908 9.538832 2.743590 10.610028 10.877457 46 H 7.324384 6.592438 2.662020 8.582369 7.954140 47 H 11.242283 11.166727 4.655877 12.608751 12.543523 48 H 9.749141 8.803112 4.626057 10.979840 10.132389 21 22 23 24 25 21 C 0.000000 22 C 6.856613 0.000000 23 C 5.027918 8.836932 0.000000 24 C 7.787382 2.539047 9.789186 0.000000 25 C 2.085868 7.650964 5.590521 7.917868 0.000000 26 C 8.848086 3.031420 11.092074 1.401956 9.051525 27 C 7.923591 3.772245 9.741357 1.401714 7.696972 28 C 9.877308 4.413749 12.193213 2.423510 9.866012 29 C 9.055610 4.954798 10.973651 2.423491 8.635082 30 C 9.976498 5.219105 12.145577 2.801503 9.681227 31 C 11.199263 6.624802 13.414719 4.230702 10.752610 32 H 4.928905 4.214641 4.827459 5.685283 6.023753 33 H 3.209967 3.808734 6.128323 4.610656 3.867729 34 H 2.647307 4.569325 5.117017 6.005593 4.132810 35 H 6.379166 4.855173 5.742103 4.875792 6.502388 36 H 6.126888 5.779573 4.328576 6.383522 6.555509 37 H 6.988797 4.638181 5.938281 5.353304 7.576503 38 H 3.680184 5.649364 5.132899 5.589719 3.148863 39 H 4.686700 7.264710 3.374555 7.403913 4.290619 40 H 4.977133 8.498060 2.161358 9.968083 6.266650 41 H 5.762191 9.422131 2.143135 9.827704 5.533410 42 H 1.081279 6.921032 5.115362 8.175721 3.145668 43 H 7.592577 1.080552 9.807615 2.948251 8.455357 44 H 3.131122 8.473478 6.180157 8.485001 1.081269 45 H 9.019532 2.736432 11.338947 2.163181 9.450077 46 H 7.300043 4.031003 8.831033 2.144392 6.966473 47 H 10.741936 5.077026 13.186274 3.407542 10.790469 48 H 9.367759 5.896309 11.124334 3.407547 8.717545 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131721 8.072742 7.510003 8.386004 33 H 5.703811 4.896825 6.796892 6.133157 6.987116 34 H 7.040955 6.451368 8.255420 7.757283 8.577417 35 H 6.207855 4.664904 7.145787 5.849098 6.997479 36 H 7.674460 6.347010 8.729951 7.584159 8.696141 37 H 6.505772 5.547769 7.602111 6.796684 7.734581 38 H 6.919733 5.225748 7.767021 6.298204 7.501574 39 H 8.792645 6.997608 9.675240 8.071271 9.359615 40 H 11.137683 10.219849 12.371579 11.549118 12.566159 41 H 11.208174 9.474962 12.139393 10.552940 11.846585 42 H 9.168340 8.474597 10.279001 9.663494 10.509734 43 H 2.925932 4.318182 4.261151 5.319273 5.301286 44 H 9.617379 8.113449 10.319551 8.928717 10.008024 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302498 3.269919 0.000000 34 H 9.937603 2.607888 1.781051 0.000000 35 H 8.238949 3.058901 4.231623 4.727256 0.000000 36 H 9.973955 2.502294 4.707786 4.531774 1.776983 37 H 9.043434 2.480500 4.849413 4.872997 1.774874 38 H 8.666308 4.031617 2.575999 3.457050 3.462728 39 H 10.507102 4.290944 4.522607 4.588533 3.514737 40 H 13.922602 4.492899 6.144048 4.650468 6.467539 41 H 12.990135 5.778975 6.599614 6.129390 5.550859 42 H 11.779427 4.885486 3.598455 2.547988 6.810836 43 H 6.636511 5.149126 4.649644 5.350336 5.912326 44 H 10.981474 6.956383 4.760066 5.184858 7.099871 45 H 4.581505 6.841119 5.911983 7.062819 6.674326 46 H 4.600254 5.557912 4.405689 5.942673 3.805800 47 H 2.671529 8.953386 7.688215 9.097354 8.165964 48 H 2.673887 8.037979 6.623033 8.282049 6.066586 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969676 4.804739 0.000000 39 H 3.118174 4.670085 2.432359 0.000000 40 H 4.977641 6.169029 6.054523 4.949560 0.000000 41 H 4.493120 6.262729 4.787556 2.503785 4.296846 42 H 6.390148 7.160933 4.508422 5.347942 4.604137 43 H 6.817050 5.601258 6.642728 8.325665 9.336503 44 H 7.238827 8.323603 3.674286 4.678566 7.084055 45 H 7.987599 6.718162 7.449232 9.299776 11.177811 46 H 5.511998 4.933250 4.312643 5.976708 9.459295 47 H 9.717385 8.516761 8.798564 10.733988 13.276857 48 H 7.828221 7.209826 6.383644 8.044730 11.889717 41 42 43 44 45 41 H 0.000000 42 H 6.216119 0.000000 43 H 10.467253 7.585158 0.000000 44 H 5.802069 4.162224 9.279742 0.000000 45 H 11.648124 9.216765 2.267010 10.098639 0.000000 46 H 8.453411 7.915321 4.784088 7.358506 4.293677 47 H 13.191754 11.096607 4.714174 11.250858 2.456485 48 H 10.495473 10.065925 6.340638 8.890893 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757728 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1739588282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2467. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 364 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1528. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2312 1077. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000146 -0.000000926 -0.000000607 2 9 0.000000091 -0.000000888 -0.000000269 3 9 0.000000032 0.000000123 -0.000000266 4 8 -0.000000028 0.000000418 0.000000156 5 7 -0.000000222 -0.000000354 0.000000933 6 7 0.000000081 0.000000000 -0.000000425 7 7 -0.000000080 0.000000070 0.000001077 8 7 -0.000000210 -0.000000569 0.000001640 9 7 -0.000000094 0.000001121 0.000000274 10 6 -0.000000037 -0.000000040 -0.000000028 11 6 0.000000056 -0.000000161 -0.000000581 12 6 -0.000000014 -0.000000499 0.000000378 13 6 -0.000000005 -0.000000009 -0.000000086 14 6 0.000000124 0.000000313 -0.000000921 15 6 0.000000083 -0.000000314 -0.000000484 16 6 0.000000045 -0.000000393 -0.000000343 17 6 0.000000023 0.000000465 0.000000053 18 6 0.000000065 -0.000000252 -0.000000386 19 6 0.000000075 -0.000000391 -0.000000280 20 6 -0.000000005 0.000000521 -0.000000076 21 6 -0.000000158 -0.000000702 0.000001085 22 6 0.000000081 -0.000000784 -0.000000475 23 6 0.000000019 0.000000072 -0.000000159 24 6 0.000000057 0.000000044 -0.000000242 25 6 -0.000000239 -0.000000025 0.000001432 26 6 0.000000051 -0.000000173 -0.000000270 27 6 -0.000000006 0.000000543 -0.000000090 28 6 0.000000019 0.000000117 -0.000000168 29 6 -0.000000012 0.000000818 0.000000072 30 6 -0.000000022 0.000000609 0.000000013 31 6 -0.000000099 0.000000896 0.000000181 32 1 0.000000138 -0.000000482 -0.000000701 33 1 -0.000000042 -0.000000459 0.000000434 34 1 0.000000011 -0.000000838 0.000000212 35 1 0.000000086 0.000000632 -0.000000758 36 1 0.000000143 0.000000420 -0.000000947 37 1 0.000000190 0.000000209 -0.000001285 38 1 -0.000000102 0.000000446 0.000000516 39 1 -0.000000057 0.000000801 0.000000095 40 1 0.000000095 -0.000000724 -0.000000407 41 1 -0.000000045 0.000000884 -0.000000016 42 1 -0.000000076 -0.000001060 0.000000901 43 1 0.000000128 -0.000001048 -0.000000529 44 1 -0.000000285 0.000000289 0.000001778 45 1 0.000000085 -0.000000563 -0.000000409 46 1 -0.000000026 0.000000701 -0.000000047 47 1 0.000000026 -0.000000064 -0.000000170 48 1 -0.000000085 0.000001205 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001778 RMS 0.000000507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000023 Search for a local minimum. Step number 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 20 52 DE= -5.23D-11 DEPred=-1.76D-11 R= 2.98D+00 Trust test= 2.98D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00183 0.00214 0.00302 0.00384 0.00538 Eigenvalues --- 0.00577 0.00959 0.01256 0.01499 0.01630 Eigenvalues --- 0.01809 0.01948 0.02011 0.02065 0.02077 Eigenvalues --- 0.02136 0.02144 0.02175 0.02175 0.02184 Eigenvalues --- 0.02207 0.02209 0.02212 0.02238 0.02248 Eigenvalues --- 0.02269 0.02276 0.02290 0.02367 0.02463 Eigenvalues --- 0.02490 0.02519 0.02751 0.02889 0.03910 Eigenvalues --- 0.04855 0.04921 0.05306 0.05574 0.05636 Eigenvalues --- 0.05717 0.05856 0.06028 0.06547 0.06606 Eigenvalues --- 0.07094 0.08257 0.08331 0.09359 0.12522 Eigenvalues --- 0.14596 0.15034 0.15362 0.15979 0.15996 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16015 Eigenvalues --- 0.16033 0.16056 0.16195 0.16856 0.17295 Eigenvalues --- 0.17828 0.18822 0.20794 0.22017 0.22249 Eigenvalues --- 0.22644 0.23046 0.23276 0.24016 0.24211 Eigenvalues --- 0.24496 0.24733 0.24840 0.25003 0.25077 Eigenvalues --- 0.25221 0.25487 0.25849 0.26751 0.27096 Eigenvalues --- 0.27838 0.28824 0.29383 0.31074 0.31403 Eigenvalues --- 0.32143 0.33060 0.33793 0.34454 0.34504 Eigenvalues --- 0.34522 0.34561 0.34789 0.35180 0.35342 Eigenvalues --- 0.35405 0.35425 0.35467 0.35503 0.35544 Eigenvalues --- 0.35602 0.35625 0.35858 0.35926 0.36052 Eigenvalues --- 0.36362 0.41183 0.42124 0.42516 0.42639 Eigenvalues --- 0.43020 0.44468 0.45105 0.45630 0.46470 Eigenvalues --- 0.46755 0.46909 0.47513 0.47725 0.47807 Eigenvalues --- 0.48784 0.49013 0.49801 0.51089 0.52485 Eigenvalues --- 0.53683 0.54132 0.56155 0.56923 0.61119 Eigenvalues --- 0.64108 0.67232 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.14340772D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82780337D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55473 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 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-3.13562 D102 0.01473 -0.00000 0.00000 -0.00001 -0.00001 0.01473 D103 0.00511 0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13048 -0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14036 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D124 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-9.036392D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726681 2.571943 2 9 0 -3.562991 -1.071743 1.753721 3 9 0 -7.004175 -1.083848 -1.411533 4 8 0 -0.860875 0.258460 -1.269388 5 7 0 -2.103472 2.031834 0.710608 6 7 0 1.541902 -1.033022 0.241345 7 7 0 -1.798988 2.729515 -0.403053 8 7 0 -3.482940 3.731101 0.711440 9 7 0 8.620931 0.986143 -1.665621 10 6 0 -1.547675 -0.221114 -0.144927 11 6 0 -0.889162 -1.576749 0.259134 12 6 0 -1.407293 0.798726 1.007997 13 6 0 -3.027263 -0.455950 -0.471875 14 6 0 -0.801470 -2.524445 -0.938171 15 6 0 0.471846 -1.400742 0.874602 16 6 0 -3.961823 -0.867189 0.477983 17 6 0 -3.505977 -0.269865 -1.770084 18 6 0 2.641019 -0.979562 1.066899 19 6 0 -5.299321 -1.084685 0.194685 20 6 0 -4.839749 -0.476104 -2.105849 21 6 0 -3.110459 2.639857 1.357034 22 6 0 2.392181 -1.322840 2.372490 23 6 0 -5.716746 -0.880309 -1.111881 24 6 0 3.933584 -0.568408 0.501215 25 6 0 -2.655895 3.736684 -0.357955 26 6 0 5.117457 -0.612689 1.250858 27 6 0 3.990443 -0.117279 -0.824700 28 6 0 6.322814 -0.213581 0.698913 29 6 0 5.191564 0.283444 -1.386944 30 6 0 6.367438 0.238898 -0.627074 31 6 0 7.610003 0.650956 -1.200532 32 1 0 -1.538702 -2.019637 1.021255 33 1 0 -0.345913 1.022486 1.144190 34 1 0 -1.815388 0.405584 1.939312 35 1 0 -0.137763 -2.106952 -1.696579 36 1 0 -1.789386 -2.680565 -1.379120 37 1 0 -0.406936 -3.493525 -0.621807 38 1 0 -1.036877 1.216830 -1.329786 39 1 0 -2.794830 0.038133 -2.528387 40 1 0 -5.988624 -1.401982 0.967880 41 1 0 -5.200496 -0.328852 -3.117475 42 1 0 -3.527736 2.261400 2.279971 43 1 0 3.074638 -1.355101 3.209631 44 1 0 -2.674861 4.499378 -1.124168 45 1 0 5.104024 -0.969905 2.275538 46 1 0 3.073683 -0.086011 -1.403064 47 1 0 7.234561 -0.252379 1.285448 48 1 0 5.227057 0.633101 -2.413349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429020 0.000000 3 F 8.732541 4.675546 0.000000 4 O 4.610876 4.267324 6.289844 0.000000 5 N 5.067316 3.584755 6.182867 2.934159 0.000000 6 N 2.560374 5.324351 8.704598 3.118265 4.785635 7 N 5.929246 4.713061 6.530907 2.781493 1.348967 8 N 7.147315 4.915290 6.331654 4.781019 2.188708 9 N 9.349955 12.820871 15.763672 9.517939 11.034163 10 C 3.857807 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104542 6.358260 2.388550 3.834090 12 C 3.665447 2.949879 6.381480 2.403527 1.446949 13 C 5.007361 2.370544 4.134373 2.416537 2.905293 14 C 3.915890 4.120998 6.385369 2.803176 5.017307 15 C 1.749068 4.142583 7.824175 3.020892 4.294384 16 C 5.218504 1.352190 3.587912 3.733132 3.451365 17 C 6.245468 3.614341 3.609503 2.743427 3.663151 18 C 2.536988 6.242592 9.959079 4.387960 5.630776 19 C 6.522255 2.333582 2.342320 4.862855 4.493587 20 C 7.387960 4.108671 2.352906 4.131669 4.659334 21 C 5.947314 3.760070 6.057389 4.198782 1.342230 22 C 1.712244 5.992494 10.132495 5.132850 5.850349 23 C 7.481949 3.589845 1.337420 4.990099 4.985759 24 C 3.978312 7.617135 11.115703 5.177411 6.576561 25 C 7.068691 5.329444 6.576861 4.018812 2.086508 26 C 4.705983 8.707111 12.419512 6.546067 7.708903 27 C 4.969022 8.038259 11.052612 4.886124 6.641660 28 C 6.079708 9.978887 13.521093 7.463404 8.720339 29 C 6.287105 9.399071 12.272170 6.053632 7.789361 30 C 6.764804 10.295600 13.459757 7.256821 8.761297 31 C 8.190139 11.684652 14.718297 8.480245 9.995543 32 H 2.772008 2.352181 6.055209 3.300943 4.102425 33 H 3.282701 3.886761 7.436452 2.583463 2.072628 34 H 3.387921 2.295877 6.353745 3.350894 2.058493 35 H 4.374445 4.970756 6.948065 2.510092 5.175724 36 H 4.787462 3.943181 5.453859 3.084160 5.164525 37 H 3.825937 4.633448 7.067798 3.834425 5.931540 38 H 5.200566 4.596394 6.395971 0.976267 2.442348 39 H 6.451717 4.489805 4.497198 2.318147 3.865736 40 H 6.925031 2.571051 2.606561 5.835773 5.191502 41 H 8.343605 5.192482 2.594902 4.753176 5.460643 42 H 5.848560 3.374615 6.074827 4.870510 2.131696 43 H 2.448292 6.801329 11.091041 6.176847 6.673025 44 H 8.005496 6.333120 7.070923 4.614870 3.127565 45 H 4.438826 8.683306 12.657644 7.046658 7.962878 46 H 4.892590 7.415012 10.127140 3.951870 5.979616 47 H 6.782687 10.838716 14.515738 8.504365 9.630520 48 H 7.110080 9.876027 12.391714 6.205797 8.090254 6 7 8 9 10 6 N 0.000000 7 N 5.072818 0.000000 8 N 6.940237 2.254099 0.000000 9 N 7.604353 10.639931 12.636807 0.000000 10 C 3.217746 2.972541 4.483148 10.352320 0.000000 11 C 2.491190 4.450864 5.924993 10.035684 1.560337 12 C 3.555391 2.423311 3.604869 10.380204 1.545644 13 C 4.660361 3.414761 4.374846 11.797673 1.533370 14 C 3.017780 5.374523 7.003097 10.081421 2.547822 15 C 1.296631 4.883453 6.480954 8.863269 2.551358 16 C 5.511306 4.288399 4.629050 12.897890 2.575566 17 C 5.487198 3.711990 4.708102 12.192225 2.545281 18 C 1.375665 5.969227 7.734312 6.862216 4.425938 19 C 6.841578 5.211310 5.172820 14.195861 3.864704 20 C 6.822386 4.735160 5.242005 13.547024 3.840310 21 C 6.031523 2.196793 1.321494 12.226885 3.589336 22 C 2.312736 6.456866 7.925809 7.774000 4.803505 23 C 7.385290 5.374207 5.438703 14.469251 4.330206 24 C 2.450212 6.675056 8.575244 5.392868 5.530128 25 C 6.382066 1.323146 1.351902 11.680851 4.115543 26 C 3.739036 7.857669 9.650198 4.830781 6.820963 27 C 2.823188 6.465255 8.545245 4.833850 5.580647 28 C 4.872162 8.708605 10.569460 3.508803 7.915600 29 C 4.207665 7.471219 9.567475 3.511695 6.871284 30 C 5.065346 8.540718 10.536463 2.591367 7.943117 31 C 6.460390 9.668789 11.670318 1.162167 9.259475 32 H 3.327430 4.964963 6.078408 10.930332 2.143537 33 H 2.933273 2.723846 4.167110 9.396842 2.156988 34 H 4.027912 3.299636 3.917584 11.056642 2.192823 35 H 2.780315 5.274874 7.146442 9.288859 2.819905 36 H 4.054354 5.497433 6.953274 11.040902 2.762346 37 H 3.255316 6.380588 7.964583 10.132095 3.498197 38 H 3.765686 1.930767 4.058495 9.666398 1.931965 39 H 5.256047 3.571035 4.960644 11.487501 2.702496 40 H 7.574484 6.041671 5.717759 15.035876 4.728088 41 H 7.565545 5.319019 5.838990 13.959546 4.710706 42 H 6.380473 3.225883 2.149958 12.836825 3.995453 43 H 3.356148 7.313535 8.666732 7.746668 5.822780 44 H 7.088947 2.102279 2.147719 11.841913 4.951010 45 H 4.102516 8.277205 9.913718 5.632717 7.117896 46 H 2.438701 5.715779 7.875962 5.656006 4.791463 47 H 5.840027 9.661663 11.448250 3.487803 8.898013 48 H 4.837740 7.602733 9.758379 3.493152 7.195305 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529496 3.898469 3.074128 0.000000 15 C 1.504035 2.895965 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839248 4.483236 17 C 3.559971 3.641991 1.396117 3.617951 4.908800 18 C 3.670326 4.422059 5.896729 4.272903 2.218035 19 C 4.437994 4.399613 2.449869 4.856639 5.819669 20 C 4.734100 4.806556 2.440365 4.676203 6.160445 21 C 4.890738 2.532265 3.596645 6.104869 5.421447 22 C 3.911260 4.560579 6.181608 4.754339 2.436683 23 C 5.066585 5.087674 2.796963 5.185875 6.520401 24 C 4.932974 5.536322 7.029435 5.321527 3.579920 25 C 5.633358 3.472238 4.210591 6.555707 6.139634 26 C 6.163797 6.680078 8.326395 6.593964 4.726976 27 C 5.207234 5.773508 7.034727 5.363744 4.112837 28 C 7.352837 7.802234 9.426209 7.666521 5.972775 29 C 6.568495 7.038905 8.302601 6.633408 5.497892 30 C 7.532608 7.964504 9.421641 7.689349 6.300909 31 C 8.906688 9.284992 10.719497 8.994714 7.711610 32 H 1.094934 2.821456 2.624951 2.153531 2.108754 33 H 2.799012 1.093227 3.462236 4.138174 2.571661 34 H 2.758720 1.090160 2.832791 4.230013 3.102879 35 H 2.161141 4.167662 3.546114 1.090867 2.735201 36 H 2.170873 4.236718 2.702655 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718684 38 H 3.217230 2.403591 2.737854 3.769074 3.739954 39 H 3.742952 3.874245 2.127766 3.615118 4.931720 40 H 5.151445 5.082649 3.426008 5.639107 6.461143 41 H 5.616613 5.716585 3.426120 5.377865 7.018625 42 H 5.077129 2.872910 3.899631 6.379129 5.602053 43 H 4.946338 5.438186 7.182976 5.796191 3.496994 44 H 6.482404 4.455074 5.010484 7.271746 6.979130 45 H 6.352355 6.865272 8.598270 6.900679 4.858530 46 H 4.548554 5.164797 6.182679 4.602053 3.699437 47 H 8.294706 8.709962 10.413197 8.642023 6.871815 48 H 7.030913 7.466435 8.549220 6.963432 6.128554 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630006 6.807180 0.000000 19 C 1.384364 2.782145 7.988793 0.000000 20 C 2.756789 1.390762 8.141356 2.423641 0.000000 21 C 3.714421 4.289730 6.801755 4.473744 4.969025 22 C 6.646062 7.284088 1.372708 7.997422 8.548291 23 C 2.368036 2.386079 8.637660 1.386769 1.385813 24 C 7.901093 7.784279 1.469616 9.252408 9.152960 25 C 4.857972 4.332342 7.233982 5.526184 5.056870 26 C 9.115670 9.143700 2.510216 10.480818 10.508667 27 C 8.093076 7.557337 2.478432 9.395463 8.929859 28 C 10.307753 10.134310 3.778592 11.665637 11.512532 29 C 9.412036 8.723541 3.757901 10.697290 10.085682 30 C 10.446924 9.952369 4.270877 11.770320 11.326917 31 C 11.791070 11.168586 5.700056 13.099990 12.533402 32 H 2.737663 3.837115 4.307424 3.962274 4.801894 33 H 4.133946 4.488783 3.596656 5.466076 5.744831 34 H 2.891819 4.132062 4.747557 4.171620 5.127129 35 H 4.570467 3.837338 4.077922 5.591386 4.993580 36 H 3.384767 2.985132 5.338998 4.164534 3.833079 37 H 4.554603 4.616772 4.296716 5.514037 5.563905 38 H 4.020756 2.915576 4.908682 5.078328 4.234399 39 H 3.349589 1.084259 6.596229 3.866306 2.150505 40 H 2.152655 3.865446 8.640543 1.083350 3.409542 41 H 3.840760 2.165719 8.911889 3.398743 1.084071 42 H 3.636436 4.776058 7.073112 4.322409 5.333922 43 H 7.563844 8.323448 2.218187 8.904280 9.574156 44 H 5.746582 4.884019 7.942175 6.309431 5.514150 45 H 9.242907 9.538827 2.743592 10.610029 10.877454 46 H 7.324406 6.592453 2.662020 8.582386 7.954149 47 H 11.242287 11.166725 4.655877 12.608755 12.543520 48 H 9.749164 8.803126 4.626057 10.979857 10.132397 21 22 23 24 25 21 C 0.000000 22 C 6.856615 0.000000 23 C 5.027906 8.836932 0.000000 24 C 7.787422 2.539048 9.789189 0.000000 25 C 2.085868 7.650960 5.590514 7.917906 0.000000 26 C 8.848104 3.031420 11.092074 1.401956 9.051538 27 C 7.923672 3.772247 9.741365 1.401714 7.697057 28 C 9.877341 4.413750 12.193215 2.423511 9.866042 29 C 9.055699 4.954800 10.973660 2.423491 8.635178 30 C 9.976564 5.219107 12.145582 2.801504 9.681295 31 C 11.199338 6.624804 13.414726 4.230703 10.752689 32 H 4.928901 4.214641 4.827462 5.685281 6.023752 33 H 3.209970 3.808731 6.128322 4.610690 3.867729 34 H 2.647307 4.569325 5.117020 6.005620 4.132810 35 H 6.379159 4.855180 5.742088 4.875785 6.502384 36 H 6.126880 5.779575 4.328567 6.383514 6.555509 37 H 6.988793 4.638184 5.938278 5.353280 7.576501 38 H 3.680183 5.649355 5.132899 5.589734 3.148863 39 H 4.686693 7.264704 3.374555 7.403913 4.290613 40 H 4.977122 8.498063 2.161358 9.968091 6.266643 41 H 5.762180 9.422127 2.143135 9.827702 5.533401 42 H 1.081279 6.921036 5.115346 8.175762 3.145668 43 H 7.592577 1.080552 9.807615 2.948252 8.455351 44 H 3.131122 8.473474 6.180150 8.485038 1.081269 45 H 9.019521 2.736431 11.338946 2.163181 9.450059 46 H 7.300145 4.031005 8.831044 2.144392 6.966586 47 H 10.741955 5.077026 13.186274 3.407542 10.790483 48 H 9.367872 5.896311 11.124345 3.407547 8.717672 26 27 28 29 30 26 C 0.000000 27 C 2.413200 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424367 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717378 3.719227 2.451973 2.453295 1.429200 32 H 6.807105 6.131717 8.072742 7.510000 8.386002 33 H 5.703823 4.896895 6.796915 6.133228 6.987165 34 H 7.040966 6.451420 8.255440 7.757337 8.577457 35 H 6.207861 4.664874 7.145787 5.849068 6.997463 36 H 7.674462 6.346986 8.729949 7.584133 8.696126 37 H 6.505768 5.547715 7.602096 6.796627 7.734543 38 H 6.919732 5.225792 7.767029 6.298250 7.501602 39 H 8.792642 6.997615 9.675239 8.071280 9.359618 40 H 11.137688 10.219862 12.371586 11.549133 12.566171 41 H 11.208169 9.474964 12.139389 10.552941 11.846584 42 H 9.168360 8.474674 10.279037 9.663580 10.509800 43 H 2.925932 4.318186 4.261152 5.319277 5.301289 44 H 9.617391 8.113537 10.319581 8.928818 10.008095 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872374 1.084810 3.406262 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302551 3.269920 0.000000 34 H 9.937647 2.607889 1.781051 0.000000 35 H 8.238931 3.058901 4.231629 4.727258 0.000000 36 H 9.973937 2.502292 4.707791 4.531774 1.776983 37 H 9.043393 2.480503 4.849416 4.872999 1.774873 38 H 8.666340 4.031618 2.575997 3.457051 3.462726 39 H 10.507107 4.290948 4.522607 4.588536 3.514726 40 H 13.922615 4.492901 6.144048 4.650470 6.467527 41 H 12.990134 5.778978 6.599613 6.129392 5.550843 42 H 11.779501 4.885479 3.598458 2.547987 6.810828 43 H 6.636515 5.149126 4.649638 5.350334 5.912333 44 H 10.981558 6.956383 4.760066 5.184858 7.099868 45 H 4.581505 6.841123 5.911969 7.062810 6.674347 46 H 4.600254 5.557907 4.405782 5.942740 3.805750 47 H 2.671529 8.953387 7.688226 9.097364 8.165971 48 H 2.673887 8.037974 6.623119 8.282117 6.066543 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969684 4.804738 0.000000 39 H 3.118180 4.670085 2.432359 0.000000 40 H 4.977629 6.169027 6.054523 4.949560 0.000000 41 H 4.493118 6.262726 4.787556 2.503784 4.296846 42 H 6.390135 7.160927 4.508420 5.347932 4.604121 43 H 6.817053 5.601261 6.642717 8.325659 9.336507 44 H 7.238829 8.323602 3.674288 4.678561 7.084049 45 H 7.987614 6.718180 7.449217 9.299770 11.177813 46 H 5.511961 4.933176 4.312710 5.976722 9.459311 47 H 9.717388 8.516756 8.798563 10.733984 13.276862 48 H 7.828185 7.209754 6.383707 8.044743 11.889734 41 42 43 44 45 41 H 0.000000 42 H 6.216105 0.000000 43 H 10.467249 7.585162 0.000000 44 H 5.802061 4.162224 9.279735 0.000000 45 H 11.648119 9.216758 2.267005 10.098619 0.000000 46 H 8.453415 7.915417 4.784093 7.358624 4.293678 47 H 13.191749 11.096630 4.714174 11.250871 2.456484 48 H 10.495476 10.066032 6.340643 8.891029 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757735 0.0628111 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1733529894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1915. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 368 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2607. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3153 597. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 -0.000000015 -0.000000968 -0.000000878 2 9 0.000000024 -0.000000843 -0.000000468 3 9 0.000000169 0.000000136 -0.000000169 4 8 -0.000000021 0.000000362 -0.000000016 5 7 -0.000000013 -0.000000624 0.000000852 6 7 0.000000263 0.000000157 -0.000000435 7 7 -0.000000046 0.000000022 0.000000886 8 7 -0.000000173 -0.000000456 0.000001261 9 7 0.000000016 0.000001145 0.000000257 10 6 0.000000169 -0.000000033 0.000000075 11 6 0.000000003 -0.000000021 -0.000000399 12 6 -0.000000110 -0.000000256 0.000000381 13 6 -0.000000015 0.000000030 -0.000000459 14 6 0.000000222 0.000000042 -0.000001093 15 6 0.000000100 -0.000000519 -0.000000155 16 6 -0.000000271 -0.000000605 0.000000265 17 6 -0.000000064 0.000000469 -0.000000089 18 6 -0.000000248 -0.000000436 -0.000000501 19 6 0.000000470 -0.000000346 0.000000005 20 6 -0.000000138 0.000000473 0.000000059 21 6 -0.000000063 -0.000000723 0.000001233 22 6 0.000000327 -0.000000689 -0.000000395 23 6 -0.000000130 0.000000170 -0.000000721 24 6 0.000000128 0.000000074 -0.000000136 25 6 -0.000000466 0.000000118 0.000001854 26 6 0.000000216 -0.000000247 -0.000000191 27 6 -0.000000070 0.000000711 -0.000000392 28 6 -0.000000077 -0.000000017 0.000000201 29 6 -0.000000164 0.000000789 0.000000095 30 6 0.000000122 0.000000668 -0.000000169 31 6 -0.000000270 0.000000904 0.000000201 32 1 0.000000149 -0.000000377 -0.000000749 33 1 -0.000000056 -0.000000460 0.000000453 34 1 -0.000000010 -0.000000922 0.000000178 35 1 0.000000103 0.000000691 -0.000000749 36 1 0.000000137 0.000000462 -0.000000918 37 1 0.000000119 0.000000274 -0.000001242 38 1 -0.000000136 0.000000461 0.000000600 39 1 0.000000022 0.000000791 0.000000156 40 1 0.000000013 -0.000000744 -0.000000407 41 1 -0.000000054 0.000000881 -0.000000015 42 1 -0.000000154 -0.000001024 0.000001011 43 1 0.000000156 -0.000001002 -0.000000539 44 1 -0.000000222 0.000000196 0.000001771 45 1 0.000000061 -0.000000582 -0.000000475 46 1 0.000000028 0.000000690 0.000000002 47 1 0.000000076 -0.000000068 -0.000000174 48 1 -0.000000103 0.000001248 0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001854 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000072 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 20 53 DE= 1.50D-11 DEPred=-9.04D-12 R=-1.66D+00 Trust test=-1.66D+00 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00145 0.00268 0.00302 0.00369 0.00536 Eigenvalues --- 0.00590 0.00954 0.01239 0.01499 0.01622 Eigenvalues --- 0.01809 0.01959 0.02008 0.02066 0.02078 Eigenvalues --- 0.02136 0.02143 0.02172 0.02175 0.02185 Eigenvalues --- 0.02206 0.02208 0.02212 0.02238 0.02248 Eigenvalues --- 0.02268 0.02276 0.02289 0.02372 0.02459 Eigenvalues --- 0.02493 0.02519 0.02753 0.02895 0.03908 Eigenvalues --- 0.04846 0.04919 0.05254 0.05573 0.05635 Eigenvalues --- 0.05719 0.05847 0.06033 0.06531 0.06589 Eigenvalues --- 0.07075 0.08257 0.08337 0.09378 0.12499 Eigenvalues --- 0.14688 0.15088 0.15464 0.15981 0.15998 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16015 Eigenvalues --- 0.16045 0.16066 0.16217 0.16875 0.17347 Eigenvalues --- 0.17838 0.18820 0.20692 0.22030 0.22317 Eigenvalues --- 0.22655 0.23107 0.23313 0.24007 0.24191 Eigenvalues --- 0.24557 0.24742 0.24881 0.25003 0.25082 Eigenvalues --- 0.25387 0.25556 0.25850 0.26772 0.27121 Eigenvalues --- 0.27861 0.28814 0.29362 0.31120 0.31326 Eigenvalues --- 0.32223 0.33073 0.33886 0.34464 0.34503 Eigenvalues --- 0.34530 0.34594 0.34788 0.35185 0.35343 Eigenvalues --- 0.35405 0.35427 0.35464 0.35520 0.35540 Eigenvalues --- 0.35600 0.35642 0.35867 0.35913 0.36051 Eigenvalues --- 0.36393 0.41275 0.42159 0.42513 0.42626 Eigenvalues --- 0.43025 0.44619 0.45067 0.45626 0.46490 Eigenvalues --- 0.46763 0.47386 0.47656 0.47723 0.48002 Eigenvalues --- 0.48897 0.49153 0.49840 0.51060 0.52460 Eigenvalues --- 0.53673 0.54088 0.56216 0.56920 0.61088 Eigenvalues --- 0.64182 0.67200 1.26793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-5.66025385D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.44999960D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55473 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94474 -0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 -0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D3 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D4 3.13229 -0.00000 0.00000 -0.00001 -0.00001 3.13228 D5 -2.79238 0.00000 0.00000 0.00001 0.00001 -2.79237 D6 -0.71241 -0.00000 0.00000 0.00001 0.00001 -0.71241 D7 1.41114 0.00000 0.00000 0.00001 0.00001 1.41115 D8 3.10117 0.00000 0.00000 0.00001 0.00001 3.10118 D9 0.00207 -0.00000 0.00000 -0.00000 -0.00000 0.00207 D10 -0.99656 0.00000 0.00000 0.00000 0.00000 -0.99656 D11 1.08634 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000369 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.504746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726733 2.571939 2 9 0 -3.562984 -1.071718 1.753736 3 9 0 -7.004191 -1.083828 -1.411492 4 8 0 -0.860877 0.258416 -1.269412 5 7 0 -2.103436 2.031833 0.710569 6 7 0 1.541892 -1.033033 0.241349 7 7 0 -1.798950 2.729493 -0.403106 8 7 0 -3.482870 3.731128 0.711391 9 7 0 8.620897 0.986248 -1.665583 10 6 0 -1.547673 -0.221135 -0.144939 11 6 0 -0.889170 -1.576770 0.259139 12 6 0 -1.407273 0.798719 1.007971 13 6 0 -3.027266 -0.455961 -0.471872 14 6 0 -0.801487 -2.524483 -0.938155 15 6 0 0.471839 -1.400767 0.874605 16 6 0 -3.961824 -0.867177 0.477999 17 6 0 -3.505987 -0.269889 -1.770080 18 6 0 2.641011 -0.979584 1.066900 19 6 0 -5.299326 -1.084662 0.194713 20 6 0 -4.839764 -0.476117 -2.105833 21 6 0 -3.110403 2.639887 1.356998 22 6 0 2.392179 -1.322882 2.372487 23 6 0 -5.716758 -0.880299 -1.111853 24 6 0 3.933572 -0.568408 0.501221 25 6 0 -2.655837 3.736680 -0.358013 26 6 0 5.117458 -0.612761 1.250839 27 6 0 3.990411 -0.117185 -0.824664 28 6 0 6.322809 -0.213625 0.698902 29 6 0 5.191528 0.283565 -1.386899 30 6 0 6.367415 0.238951 -0.627052 31 6 0 7.609973 0.651038 -1.200502 32 1 0 -1.538714 -2.019643 1.021266 33 1 0 -0.345890 1.022468 1.144158 34 1 0 -1.815370 0.405594 1.939291 35 1 0 -0.137771 -2.107007 -1.696564 36 1 0 -1.789403 -2.680593 -1.379105 37 1 0 -0.406968 -3.493564 -0.621777 38 1 0 -1.036865 1.216788 -1.329819 39 1 0 -2.794841 0.038091 -2.528392 40 1 0 -5.988627 -1.401941 0.967917 41 1 0 -5.200517 -0.328875 -3.117459 42 1 0 -3.527677 2.261452 2.279946 43 1 0 3.074639 -1.355147 3.209625 44 1 0 -2.674797 4.499362 -1.124237 45 1 0 5.104037 -0.970057 2.275491 46 1 0 3.073642 -0.085867 -1.403009 47 1 0 7.234567 -0.252478 1.285418 48 1 0 5.227007 0.633296 -2.413279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732540 4.675546 0.000000 4 O 4.610896 4.267325 6.289843 0.000000 5 N 5.067347 3.584761 6.182871 2.934159 0.000000 6 N 2.560373 5.324337 8.704597 3.118258 4.785602 7 N 5.929277 4.713066 6.530910 2.781491 1.348967 8 N 7.147345 4.915306 6.331677 4.781021 2.188708 9 N 9.349953 12.820839 15.763666 9.517916 11.034068 10 C 3.857822 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358261 2.388551 3.834090 12 C 3.665476 2.949880 6.381479 2.403529 1.446949 13 C 5.007369 2.370545 4.134372 2.416537 2.905297 14 C 3.915875 4.121003 6.385380 2.803173 5.017307 15 C 1.749067 4.142577 7.824176 3.020898 4.294380 16 C 5.218508 1.352190 3.587912 3.733132 3.451370 17 C 6.245476 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242578 9.959077 4.387962 5.630753 19 C 6.522255 2.333582 2.342320 4.862854 4.493591 20 C 7.387965 4.108671 2.352906 4.131668 4.659337 21 C 5.947344 3.760085 6.057406 4.198785 1.342230 22 C 1.712244 5.992487 10.132494 5.132865 5.850354 23 C 7.481951 3.589845 1.337420 4.990098 4.985763 24 C 3.978311 7.617116 11.115700 5.177404 6.576515 25 C 7.068722 5.329455 6.576876 4.018812 2.086508 26 C 4.705983 8.707101 12.419512 6.546075 7.708896 27 C 4.969021 8.038225 11.052604 4.886090 6.641551 28 C 6.079707 9.978872 13.521093 7.463405 8.720311 29 C 6.287103 9.399035 12.272161 6.053597 7.789243 30 C 6.764802 10.295573 13.459752 7.256804 8.761219 31 C 8.190137 11.684622 14.718291 8.480224 9.995454 32 H 2.772005 2.352178 6.055205 3.300943 4.102427 33 H 3.282733 3.886759 7.436451 2.583468 2.072628 34 H 3.387950 2.295873 6.353738 3.350895 2.058493 35 H 4.374429 4.970762 6.948085 2.510092 5.175725 36 H 4.787451 3.943191 5.453872 3.084147 5.164524 37 H 3.825911 4.633447 7.067803 3.834425 5.931540 38 H 5.200590 4.596395 6.395974 0.976267 2.442346 39 H 6.451727 4.489805 4.497199 2.318144 3.865736 40 H 6.925029 2.571052 2.606559 5.835774 5.191507 41 H 8.343611 5.192482 2.594902 4.753174 5.460646 42 H 5.848589 3.374636 6.074847 4.870515 2.131697 43 H 2.448293 6.801322 11.091040 6.176863 6.673034 44 H 8.005526 6.333130 7.070939 4.614868 3.127565 45 H 4.438825 8.683307 12.657646 7.046679 7.962914 46 H 4.892588 7.414968 10.127128 3.951812 5.979465 47 H 6.782687 10.838707 14.515740 8.504373 9.630515 48 H 7.110078 9.875982 12.391703 6.205747 8.090100 6 7 8 9 10 6 N 0.000000 7 N 5.072785 0.000000 8 N 6.940202 2.254099 0.000000 9 N 7.604354 10.639829 12.636675 0.000000 10 C 3.217733 2.972540 4.483154 10.352292 0.000000 11 C 2.491190 4.450861 5.924997 10.035686 1.560337 12 C 3.555362 2.423311 3.604869 10.380138 1.545644 13 C 4.660354 3.414763 4.374861 11.797653 1.533371 14 C 3.017793 5.374520 7.003105 10.081453 2.547822 15 C 1.296632 4.883449 6.480950 8.863269 2.551359 16 C 5.511297 4.288403 4.629069 12.897868 2.575567 17 C 5.487196 3.711992 4.708118 12.192216 2.545282 18 C 1.375665 5.969206 7.734281 6.862215 4.425931 19 C 6.841571 5.211314 5.172842 14.195843 3.864704 20 C 6.822386 4.735162 5.242025 13.547019 3.840310 21 C 6.031488 2.196793 1.321494 12.226770 3.589342 22 C 2.312736 6.456875 7.925810 7.773996 4.803511 23 C 7.385288 5.374210 5.438726 14.469242 4.330207 24 C 2.450213 6.675010 8.575185 5.392867 5.530114 25 C 6.382031 1.323146 1.351902 11.680726 4.115546 26 C 3.739033 7.857664 9.650182 4.830780 6.820963 27 C 2.823191 6.465137 8.545110 4.833850 5.580610 28 C 4.872160 8.708578 10.569417 3.508803 7.915592 29 C 4.207668 7.471090 9.567324 3.511695 6.871246 30 C 5.065346 8.540636 10.536358 2.591367 7.943093 31 C 6.460390 9.668695 11.670195 1.162168 9.259448 32 H 3.327432 4.964962 6.078416 10.930336 2.143536 33 H 2.933234 2.723847 4.167106 9.396766 2.156988 34 H 4.027886 3.299636 3.917585 11.056580 2.192821 35 H 2.780323 5.274872 7.146450 9.288889 2.819908 36 H 4.054362 5.497426 6.953285 11.040930 2.762342 37 H 3.255343 6.380585 7.964589 10.132157 3.498196 38 H 3.765668 1.930763 4.058495 9.666347 1.931965 39 H 5.256047 3.571034 4.960656 11.487494 2.702495 40 H 7.574478 6.041676 5.717782 15.035856 4.728089 41 H 7.565547 5.319021 5.839009 13.959548 4.710706 42 H 6.380441 3.225884 2.149958 12.836712 3.995462 43 H 3.356149 7.313548 8.666735 7.746662 5.822787 44 H 7.088912 2.102278 2.147719 11.841778 4.951012 45 H 4.102509 8.277245 9.913754 5.632717 7.117908 46 H 2.438708 5.715611 7.875785 5.656007 4.791408 47 H 5.840025 9.661661 11.448234 3.487802 8.898013 48 H 4.837745 7.602559 9.758180 3.493153 7.195256 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529497 3.898468 3.074133 0.000000 15 C 1.504035 2.895961 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839255 4.483234 17 C 3.559972 3.641990 1.396117 3.617957 4.908803 18 C 3.670325 4.422040 5.896725 4.272909 2.218035 19 C 4.437994 4.399612 2.449868 4.856648 5.819667 20 C 4.734102 4.806555 2.440365 4.676212 6.160447 21 C 4.890742 2.532265 3.596658 6.104877 5.421443 22 C 3.911260 4.560585 6.181612 4.754334 2.436683 23 C 5.066586 5.087673 2.796963 5.185885 6.520401 24 C 4.932974 5.536286 7.029425 5.321542 3.579920 25 C 5.633359 3.472238 4.210601 6.555710 6.139631 26 C 6.163794 6.680073 8.326395 6.593958 4.726973 27 C 5.207239 5.773424 7.034702 5.363791 4.112839 28 C 7.352836 7.802213 9.426205 7.666525 5.972773 29 C 6.568499 7.038818 8.302575 6.633455 5.497894 30 C 7.532609 7.964447 9.421625 7.689376 6.300909 31 C 8.906690 9.284929 10.719478 8.994744 7.711610 32 H 1.094934 2.821457 2.624948 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138170 2.571654 34 H 2.758718 1.090160 2.832786 4.230012 3.102874 35 H 2.161141 4.167660 3.546125 1.090867 2.735198 36 H 2.170873 4.236716 2.702658 1.093063 3.439532 37 H 2.163939 4.698977 4.014407 1.093096 2.718687 38 H 3.217230 2.403590 2.737857 3.769072 3.739956 39 H 3.742952 3.874244 2.127765 3.615121 4.931724 40 H 5.151446 5.082649 3.426008 5.639116 6.461141 41 H 5.616615 5.716585 3.426120 5.377874 7.018629 42 H 5.077137 2.872911 3.899648 6.379142 5.602050 43 H 4.946339 5.438194 7.182980 5.796186 3.496994 44 H 6.482404 4.455074 5.010493 7.271747 6.979127 45 H 6.352347 6.865300 8.598279 6.900650 4.858524 46 H 4.548561 5.164680 6.182642 4.602126 3.699441 47 H 8.294703 8.709959 10.413198 8.642016 6.871813 48 H 7.030920 7.466324 8.549185 6.963497 6.128557 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629997 6.807181 0.000000 19 C 1.384363 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714439 4.289743 6.801726 4.473762 4.969040 22 C 6.646060 7.284095 1.372708 7.997418 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901081 7.784277 1.469617 9.252398 9.152959 25 C 4.857985 4.332353 7.233956 5.526198 5.056883 26 C 9.115666 9.143704 2.510216 10.480814 10.508672 27 C 8.093050 7.557323 2.478433 9.395443 8.929850 28 C 10.307744 10.134312 3.778591 11.665630 11.512535 29 C 9.412008 8.723526 3.757900 10.697268 10.085673 30 C 10.446905 9.952361 4.270877 11.770305 11.326913 31 C 11.791049 11.168577 5.700055 13.099972 12.533398 32 H 2.737660 3.837111 4.307424 3.962270 4.801890 33 H 4.133946 4.488785 3.596630 5.466074 5.744832 34 H 2.891813 4.132058 4.747538 4.171614 5.127124 35 H 4.570479 3.837354 4.077922 5.591401 4.993600 36 H 3.384778 2.985132 5.339002 4.164547 3.833086 37 H 4.554603 4.616774 4.296732 5.514039 5.563909 38 H 4.020758 2.915579 4.908674 5.078330 4.234402 39 H 3.349589 1.084259 6.596232 3.866306 2.150506 40 H 2.152655 3.865446 8.640535 1.083350 3.409542 41 H 3.840761 2.165719 8.911893 3.398744 1.084071 42 H 3.636457 4.776073 7.073082 4.322432 5.333940 43 H 7.563842 8.323455 2.218187 8.904277 9.574161 44 H 5.746594 4.884030 7.942149 6.309445 5.514164 45 H 9.242911 9.538837 2.743589 10.610030 10.877461 46 H 7.324371 6.592430 2.662020 8.582360 7.954134 47 H 11.242284 11.166731 4.655877 12.608752 12.543526 48 H 9.749129 8.803104 4.626057 10.979830 10.132383 21 22 23 24 25 21 C 0.000000 22 C 6.856615 0.000000 23 C 5.027924 8.836932 0.000000 24 C 7.787367 2.539047 9.789185 0.000000 25 C 2.085868 7.650965 5.590528 7.917852 0.000000 26 C 8.848088 3.031420 11.092074 1.401956 9.051527 27 C 7.923551 3.772244 9.741353 1.401714 7.696925 28 C 9.877302 4.413749 12.193213 2.423510 9.866005 29 C 9.055566 4.954797 10.973647 2.423491 8.635030 30 C 9.976471 5.219105 12.145574 2.801503 9.681196 31 C 11.199232 6.624801 13.414716 4.230702 10.752574 32 H 4.928909 4.214641 4.827458 5.685283 6.023755 33 H 3.209966 3.808738 6.128322 4.610645 3.867728 34 H 2.647308 4.569329 5.117013 6.005586 4.132810 35 H 6.379167 4.855170 5.742107 4.875795 6.502388 36 H 6.126891 5.779572 4.328579 6.383525 6.555511 37 H 6.988800 4.638179 5.938282 5.353312 7.576504 38 H 3.680184 5.649367 5.132901 5.589712 3.148862 39 H 4.686702 7.264713 3.374555 7.403913 4.290621 40 H 4.977141 8.498058 2.161358 9.968080 6.266658 41 H 5.762194 9.422133 2.143135 9.827705 5.533414 42 H 1.081279 6.921034 5.115367 8.175708 3.145668 43 H 7.592580 1.080552 9.807615 2.948250 8.455359 44 H 3.131122 8.473479 6.180164 8.484983 1.081269 45 H 9.019554 2.736433 11.338949 2.163180 9.450099 46 H 7.299985 4.031001 8.831026 2.144392 6.966406 47 H 10.741941 5.077027 13.186276 3.407542 10.790474 48 H 9.367699 5.896307 11.124328 3.407547 8.717473 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807102 6.131723 8.072742 7.510006 8.386004 33 H 5.703816 4.896792 6.796890 6.133125 6.987098 34 H 7.040960 6.451345 8.255420 7.757258 8.577404 35 H 6.207849 4.664921 7.145785 5.849116 6.997486 36 H 7.674455 6.347025 8.729950 7.584174 8.696148 37 H 6.505767 5.547797 7.602111 6.796711 7.734595 38 H 6.919735 5.225723 7.767020 6.298178 7.501560 39 H 8.792649 6.997603 9.675243 8.071267 9.359614 40 H 11.137683 10.219841 12.371577 11.549111 12.566154 41 H 11.208176 9.474961 12.139396 10.552939 11.846586 42 H 9.168343 8.474560 10.278996 9.663453 10.509709 43 H 2.925934 4.318180 4.261151 5.319270 5.301284 44 H 9.617380 8.113399 10.319544 8.928661 10.007991 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871878 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302478 3.269919 0.000000 34 H 9.937588 2.607889 1.781051 0.000000 35 H 8.238958 3.058901 4.231622 4.727256 0.000000 36 H 9.973963 2.502295 4.707785 4.531774 1.776984 37 H 9.043451 2.480500 4.849412 4.872997 1.774874 38 H 8.666292 4.031618 2.575999 3.457049 3.462728 39 H 10.507100 4.290944 4.522608 4.588531 3.514741 40 H 13.922597 4.492898 6.144047 4.650465 6.467542 41 H 12.990135 5.778974 6.599614 6.129387 5.550864 42 H 11.779397 4.885492 3.598453 2.547989 6.810839 43 H 6.636509 5.149126 4.649648 5.350341 5.912323 44 H 10.981435 6.956385 4.760065 5.184858 7.099871 45 H 4.581506 6.841115 5.912002 7.062836 6.674312 46 H 4.600254 5.557916 4.405639 5.942638 3.805832 47 H 2.671529 8.953385 7.688222 9.097361 8.165957 48 H 2.673887 8.037983 6.622989 8.282016 6.066612 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969675 4.804738 0.000000 39 H 3.118174 4.670086 2.432361 0.000000 40 H 4.977644 6.169030 6.054526 4.949560 0.000000 41 H 4.493122 6.262731 4.787559 2.503785 4.296846 42 H 6.390153 7.160938 4.508422 5.347944 4.604145 43 H 6.817049 5.601255 6.642731 8.325668 9.336501 44 H 7.238828 8.323603 3.674285 4.678568 7.084064 45 H 7.987586 6.718142 7.449244 9.299782 11.177812 46 H 5.512022 4.933292 4.312602 5.976700 9.459285 47 H 9.717379 8.516753 8.798568 10.733993 13.276857 48 H 7.828243 7.209863 6.383607 8.044723 11.889707 41 42 43 44 45 41 H 0.000000 42 H 6.216122 0.000000 43 H 10.467255 7.585161 0.000000 44 H 5.802074 4.162224 9.279744 0.000000 45 H 11.648127 9.216787 2.267015 10.098661 0.000000 46 H 8.453408 7.915268 4.784085 7.358436 4.293677 47 H 13.191757 11.096613 4.714176 11.250862 2.456486 48 H 10.495470 10.065870 6.340635 8.890815 4.956857 46 47 48 46 H 0.000000 47 H 4.956682 0.000000 48 H 2.484919 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757724 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741336121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2417 910. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1448 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 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 0.000000164 -0.000000912 -0.000000511 2 9 0.000000099 -0.000000913 -0.000000181 3 9 0.000000109 0.000000135 -0.000000257 4 8 0.000000054 0.000000404 0.000000246 5 7 -0.000000100 -0.000000312 0.000000883 6 7 0.000000024 0.000000051 -0.000000410 7 7 -0.000000116 0.000000098 0.000001152 8 7 -0.000000243 -0.000000576 0.000001768 9 7 -0.000000103 0.000001096 0.000000274 10 6 -0.000000131 0.000000032 -0.000000100 11 6 0.000000072 -0.000000210 -0.000000643 12 6 0.000000016 -0.000000539 0.000000448 13 6 0.000000039 -0.000000024 -0.000000011 14 6 0.000000122 0.000000354 -0.000000924 15 6 0.000000102 -0.000000338 -0.000000541 16 6 0.000000004 -0.000000355 -0.000000501 17 6 -0.000000005 0.000000454 0.000000030 18 6 0.000000142 -0.000000290 -0.000000399 19 6 0.000000078 -0.000000402 -0.000000292 20 6 0.000000049 0.000000537 -0.000000078 21 6 -0.000000295 -0.000000665 0.000001031 22 6 0.000000032 -0.000000774 -0.000000523 23 6 -0.000000085 0.000000040 -0.000000099 24 6 0.000000046 0.000000046 -0.000000217 25 6 -0.000000174 -0.000000109 0.000001335 26 6 -0.000000002 -0.000000160 -0.000000262 27 6 0.000000019 0.000000527 -0.000000111 28 6 0.000000022 0.000000108 -0.000000111 29 6 -0.000000101 0.000000798 0.000000024 30 6 -0.000000055 0.000000600 0.000000022 31 6 -0.000000011 0.000000945 0.000000151 32 1 0.000000138 -0.000000467 -0.000000689 33 1 -0.000000030 -0.000000490 0.000000416 34 1 0.000000035 -0.000000797 0.000000200 35 1 0.000000082 0.000000615 -0.000000756 36 1 0.000000155 0.000000410 -0.000000942 37 1 0.000000199 0.000000198 -0.000001289 38 1 -0.000000171 0.000000421 0.000000511 39 1 -0.000000063 0.000000816 0.000000082 40 1 0.000000096 -0.000000719 -0.000000412 41 1 -0.000000050 0.000000885 -0.000000032 42 1 -0.000000036 -0.000001066 0.000000878 43 1 0.000000123 -0.000001063 -0.000000517 44 1 -0.000000297 0.000000311 0.000001782 45 1 0.000000100 -0.000000542 -0.000000397 46 1 -0.000000016 0.000000698 -0.000000048 47 1 0.000000039 -0.000000062 -0.000000155 48 1 -0.000000075 0.000001204 0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001782 RMS 0.000000509 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 0.000000047 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 20 54 DE= 4.46D-11 DEPred=-2.50D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00194 0.00249 0.00311 0.00384 0.00545 Eigenvalues --- 0.00582 0.00960 0.01258 0.01499 0.01636 Eigenvalues --- 0.01812 0.01948 0.02016 0.02067 0.02078 Eigenvalues --- 0.02136 0.02144 0.02175 0.02176 0.02185 Eigenvalues --- 0.02207 0.02210 0.02212 0.02238 0.02248 Eigenvalues --- 0.02269 0.02276 0.02290 0.02378 0.02463 Eigenvalues --- 0.02493 0.02519 0.02758 0.02888 0.03913 Eigenvalues --- 0.04865 0.04922 0.05333 0.05577 0.05637 Eigenvalues --- 0.05714 0.05866 0.06034 0.06544 0.06610 Eigenvalues --- 0.07099 0.08261 0.08316 0.09362 0.12536 Eigenvalues --- 0.14547 0.14960 0.15366 0.15980 0.15997 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16016 Eigenvalues --- 0.16032 0.16054 0.16199 0.16835 0.17288 Eigenvalues --- 0.17834 0.18830 0.20838 0.22011 0.22203 Eigenvalues --- 0.22638 0.22989 0.23297 0.24029 0.24191 Eigenvalues --- 0.24474 0.24735 0.24846 0.25005 0.25095 Eigenvalues --- 0.25177 0.25491 0.25852 0.26753 0.27137 Eigenvalues --- 0.27802 0.28820 0.29391 0.31006 0.31445 Eigenvalues --- 0.32064 0.33029 0.33763 0.34449 0.34501 Eigenvalues --- 0.34508 0.34558 0.34790 0.35168 0.35342 Eigenvalues --- 0.35405 0.35427 0.35468 0.35511 0.35552 Eigenvalues --- 0.35603 0.35626 0.35858 0.35923 0.36050 Eigenvalues --- 0.36348 0.41130 0.42089 0.42520 0.42613 Eigenvalues --- 0.43034 0.44394 0.45128 0.45629 0.46453 Eigenvalues --- 0.46754 0.46901 0.47540 0.47722 0.47816 Eigenvalues --- 0.48771 0.49022 0.49808 0.51111 0.52493 Eigenvalues --- 0.53693 0.54101 0.56222 0.56935 0.61168 Eigenvalues --- 0.64096 0.67215 1.26828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-4.92278564D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93576967D-03 Quartic linear search produced a step of -0.83593. Iteration 1 RMS(Cart)= 0.00004332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 -0.00000 0.00000 3.30526 R2 3.23567 -0.00000 -0.00000 0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 -0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 -0.00000 0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 -0.00000 0.00000 -0.00000 1.84488 R7 2.54918 0.00000 -0.00000 0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 -0.00000 0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 -0.00000 0.00000 2.59963 R12 2.50038 0.00000 -0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 -0.00000 0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 -0.00000 0.00000 2.55472 R15 2.19618 -0.00000 -0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 -0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 -0.00000 0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 -0.00000 0.00000 0.00000 2.89033 R20 2.84221 -0.00000 -0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 -0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 -0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 -0.00000 -0.00000 0.00000 0.00000 2.63531 R25 2.63828 -0.00000 0.00000 -0.00000 0.00000 2.63828 R26 2.06144 -0.00000 -0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 -0.00000 -0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 -0.00000 0.00000 0.00000 2.59404 R33 2.77717 -0.00000 -0.00000 0.00000 0.00000 2.77717 R34 2.62061 -0.00000 -0.00000 0.00000 0.00000 2.62061 R35 2.04723 -0.00000 -0.00000 0.00000 0.00000 2.04723 R36 2.61881 0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 -0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 -0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 -0.00000 0.00000 0.00000 2.64886 R42 2.04330 0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04922 R47 2.64897 0.00000 -0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 -0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 -0.00000 0.00000 -0.00000 2.64701 R50 2.05018 0.00000 -0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 -0.00000 0.00000 -0.00000 1.56185 A2 1.87241 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.057878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726721 2.571934 2 9 0 -3.562987 -1.071729 1.753728 3 9 0 -7.004186 -1.083828 -1.411510 4 8 0 -0.860876 0.258439 -1.269402 5 7 0 -2.103449 2.031832 0.710594 6 7 0 1.541896 -1.033028 0.241344 7 7 0 -1.798967 2.729504 -0.403074 8 7 0 -3.482900 3.731113 0.711427 9 7 0 8.620913 0.986201 -1.665598 10 6 0 -1.547674 -0.221125 -0.144935 11 6 0 -0.889167 -1.576761 0.259132 12 6 0 -1.407279 0.798719 1.007984 13 6 0 -3.027265 -0.455954 -0.471874 14 6 0 -0.801480 -2.524464 -0.938171 15 6 0 0.471842 -1.400760 0.874599 16 6 0 -3.961824 -0.867180 0.477991 17 6 0 -3.505984 -0.269874 -1.770082 18 6 0 2.641014 -0.979578 1.066897 19 6 0 -5.299324 -1.084668 0.194700 20 6 0 -4.839758 -0.476104 -2.105840 21 6 0 -3.110425 2.639869 1.357025 22 6 0 2.392180 -1.322873 2.372484 23 6 0 -5.716754 -0.880297 -1.111866 24 6 0 3.933577 -0.568409 0.501216 25 6 0 -2.655865 3.736682 -0.357975 26 6 0 5.117450 -0.612692 1.250860 27 6 0 3.990432 -0.117264 -0.824694 28 6 0 6.322804 -0.213569 0.698920 29 6 0 5.191551 0.283475 -1.386932 30 6 0 6.367425 0.238927 -0.627062 31 6 0 7.609987 0.651001 -1.200514 32 1 0 -1.538709 -2.019643 1.021254 33 1 0 -0.345897 1.022472 1.144172 34 1 0 -1.815373 0.405583 1.939302 35 1 0 -0.137767 -2.106978 -1.696578 36 1 0 -1.789396 -2.680575 -1.379121 37 1 0 -0.406956 -3.493546 -0.621801 38 1 0 -1.036873 1.216810 -1.329803 39 1 0 -2.794836 0.038115 -2.528390 40 1 0 -5.988627 -1.401956 0.967899 41 1 0 -5.200509 -0.328856 -3.117466 42 1 0 -3.527697 2.261423 2.279969 43 1 0 3.074639 -1.355143 3.209622 44 1 0 -2.674829 4.499370 -1.124192 45 1 0 5.104018 -0.969920 2.275536 46 1 0 3.073672 -0.085996 -1.403057 47 1 0 7.234552 -0.252367 1.285455 48 1 0 5.227042 0.633144 -2.413333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732540 4.675545 0.000000 4 O 4.610888 4.267325 6.289843 0.000000 5 N 5.067334 3.584756 6.182870 2.934159 0.000000 6 N 2.560373 5.324344 8.704598 3.118261 4.785614 7 N 5.929265 4.713060 6.530906 2.781493 1.348967 8 N 7.147331 4.915292 6.331664 4.781021 2.188708 9 N 9.349954 12.820854 15.763670 9.517927 11.034110 10 C 3.857816 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104544 6.358261 2.388550 3.834090 12 C 3.665464 2.949879 6.381481 2.403528 1.446949 13 C 5.007366 2.370545 4.134372 2.416537 2.905296 14 C 3.915881 4.121004 6.385377 2.803174 5.017307 15 C 1.749067 4.142581 7.824176 3.020896 4.294381 16 C 5.218507 1.352190 3.587912 3.733133 3.451367 17 C 6.245472 3.614341 3.609503 2.743427 3.663155 18 C 2.536987 6.242584 9.959078 4.387962 5.630761 19 C 6.522255 2.333582 2.342320 4.862854 4.493588 20 C 7.387962 4.108672 2.352906 4.131669 4.659338 21 C 5.947330 3.760073 6.057399 4.198785 1.342230 22 C 1.712244 5.992491 10.132494 5.132860 5.850351 23 C 7.481950 3.589845 1.337420 4.990099 4.985762 24 C 3.978312 7.617125 11.115702 5.177407 6.576532 25 C 7.068710 5.329444 6.576865 4.018813 2.086508 26 C 4.705983 8.707100 12.419510 6.546065 7.708877 27 C 4.969023 8.038247 11.052611 4.886114 6.641619 28 C 6.079707 9.978874 13.521091 7.463400 8.720304 29 C 6.287105 9.399057 12.272168 6.053620 7.789313 30 C 6.764804 10.295585 13.459756 7.256812 8.761252 31 C 8.190138 11.684635 14.718294 8.480234 9.995492 32 H 2.772006 2.352182 6.055206 3.300942 4.102425 33 H 3.282721 3.886761 7.436452 2.583464 2.072628 34 H 3.387935 2.295876 6.353743 3.350894 2.058493 35 H 4.374435 4.970763 6.948079 2.510092 5.175725 36 H 4.787455 3.943191 5.453868 3.084151 5.164524 37 H 3.825921 4.633451 7.067801 3.834425 5.931539 38 H 5.200582 4.596393 6.395970 0.976267 2.442348 39 H 6.451722 4.489805 4.497199 2.318145 3.865739 40 H 6.925030 2.571052 2.606559 5.835774 5.191504 41 H 8.343608 5.192482 2.594902 4.753175 5.460647 42 H 5.848574 3.374622 6.074841 4.870514 2.131697 43 H 2.448293 6.801325 11.091040 6.176858 6.673031 44 H 8.005514 6.333120 7.070926 4.614869 3.127565 45 H 4.438825 8.683296 12.657641 7.046659 7.962860 46 H 4.892590 7.414999 10.127140 3.951857 5.979573 47 H 6.782687 10.838703 14.515736 8.504361 9.630487 48 H 7.110080 9.876011 12.391714 6.205782 8.090200 6 7 8 9 10 6 N 0.000000 7 N 5.072799 0.000000 8 N 6.940216 2.254099 0.000000 9 N 7.604354 10.639877 12.636736 0.000000 10 C 3.217739 2.972540 4.483150 10.352305 0.000000 11 C 2.491190 4.450862 5.924994 10.035685 1.560337 12 C 3.555372 2.423311 3.604869 10.380166 1.545644 13 C 4.660358 3.414761 4.374852 11.797663 1.533371 14 C 3.017788 5.374521 7.003101 10.081439 2.547822 15 C 1.296632 4.883452 6.480951 8.863269 2.551359 16 C 5.511302 4.288399 4.629056 12.897879 2.575567 17 C 5.487197 3.711991 4.708111 12.192222 2.545282 18 C 1.375665 5.969215 7.734293 6.862216 4.425934 19 C 6.841574 5.211309 5.172827 14.195852 3.864704 20 C 6.822386 4.735160 5.242016 13.547023 3.840311 21 C 6.031501 2.196794 1.321494 12.226821 3.589339 22 C 2.312736 6.456872 7.925809 7.773998 4.803508 23 C 7.385290 5.374207 5.438713 14.469248 4.330207 24 C 2.450213 6.675031 8.575209 5.392867 5.530120 25 C 6.382046 1.323146 1.351902 11.680785 4.115544 26 C 3.739036 7.857646 9.650163 4.830780 6.820956 27 C 2.823188 6.465214 8.545196 4.833850 5.580634 28 C 4.872162 8.708572 10.569413 3.508803 7.915590 29 C 4.207665 7.471170 9.567415 3.511695 6.871269 30 C 5.065346 8.540674 10.536405 2.591367 7.943103 31 C 6.460390 9.668739 11.670251 1.162168 9.259460 32 H 3.327431 4.964962 6.078410 10.930334 2.143536 33 H 2.933248 2.723847 4.167109 9.396797 2.156988 34 H 4.027893 3.299636 3.917584 11.056604 2.192822 35 H 2.780320 5.274874 7.146447 9.288875 2.819907 36 H 4.054359 5.497428 6.953279 11.040917 2.762343 37 H 3.255333 6.380586 7.964585 10.132130 3.498196 38 H 3.765677 1.930766 4.058496 9.666374 1.931964 39 H 5.256046 3.571036 4.960653 11.487498 2.702495 40 H 7.574482 6.041670 5.717765 15.035866 4.728089 41 H 7.565547 5.319020 5.839002 13.959549 4.710706 42 H 6.380452 3.225884 2.149958 12.836760 3.995458 43 H 3.356148 7.313546 8.666735 7.746665 5.822785 44 H 7.088928 2.102278 2.147719 11.841844 4.951010 45 H 4.102515 8.277191 9.913693 5.632716 7.117891 46 H 2.438701 5.715734 7.875913 5.656007 4.791448 47 H 5.840028 9.661633 11.448205 3.487801 8.898004 48 H 4.837741 7.602675 9.758311 3.493153 7.195289 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074132 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161112 3.095450 1.394543 3.839255 4.483236 17 C 3.559971 3.641992 1.396117 3.617954 4.908802 18 C 3.670325 4.422046 5.896727 4.272907 2.218035 19 C 4.437995 4.399613 2.449868 4.856646 5.819668 20 C 4.734101 4.806557 2.440365 4.676208 6.160447 21 C 4.890739 2.532265 3.596652 6.104873 5.421444 22 C 3.911260 4.560581 6.181611 4.754336 2.436683 23 C 5.066586 5.087674 2.796963 5.185882 6.520402 24 C 4.932975 5.536298 7.029430 5.321536 3.579921 25 C 5.633358 3.472238 4.210594 6.555708 6.139633 26 C 6.163798 6.680057 8.326390 6.593971 4.726976 27 C 5.207235 5.773476 7.034719 5.363759 4.112838 28 C 7.352838 7.802207 9.426203 7.666532 5.972775 29 C 6.568496 7.038868 8.302592 6.633425 5.497893 30 C 7.532609 7.964470 9.421633 7.689364 6.300910 31 C 8.906689 9.284954 10.719487 8.994730 7.711610 32 H 1.094934 2.821456 2.624949 2.153531 2.108753 33 H 2.799009 1.093227 3.462237 4.138171 2.571657 34 H 2.758717 1.090160 2.832790 4.230012 3.102873 35 H 2.161141 4.167660 3.546122 1.090867 2.735199 36 H 2.170873 4.236717 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718685 38 H 3.217230 2.403591 2.737853 3.769073 3.739957 39 H 3.742950 3.874245 2.127765 3.615118 4.931722 40 H 5.151447 5.082649 3.426008 5.639115 6.461143 41 H 5.616614 5.716587 3.426120 5.377870 7.018627 42 H 5.077133 2.872911 3.899642 6.379137 5.602049 43 H 4.946339 5.438191 7.182979 5.796188 3.496994 44 H 6.482403 4.455074 5.010486 7.271746 6.979129 45 H 6.352355 6.865258 8.598267 6.900683 4.858529 46 H 4.548554 5.164762 6.182670 4.602070 3.699438 47 H 8.294707 8.709938 10.413191 8.642033 6.871816 48 H 7.030914 7.466394 8.549210 6.963452 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.630001 6.807181 0.000000 19 C 1.384363 2.782145 7.988788 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714428 4.289740 6.801736 4.473752 4.969036 22 C 6.646061 7.284092 1.372708 7.997420 8.548294 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901086 7.784278 1.469617 9.252402 9.152960 25 C 4.857974 4.332348 7.233967 5.526187 5.056876 26 C 9.115663 9.143699 2.510216 10.480812 10.508668 27 C 8.093068 7.557334 2.478433 9.395457 8.929858 28 C 10.307744 10.134308 3.778592 11.665630 11.512532 29 C 9.412026 8.723538 3.757901 10.697282 10.085681 30 C 10.446914 9.952366 4.270877 11.770312 11.326916 31 C 11.791059 11.168582 5.700056 13.099980 12.533401 32 H 2.737662 3.837111 4.307424 3.962272 4.801891 33 H 4.133947 4.488784 3.596639 5.466075 5.744833 34 H 2.891817 4.132062 4.747541 4.171618 5.127129 35 H 4.570477 3.837348 4.077922 5.591397 4.993593 36 H 3.384776 2.985131 5.339000 4.164544 3.833083 37 H 4.554605 4.616772 4.296726 5.514040 5.563907 38 H 4.020755 2.915575 4.908680 5.078326 4.234398 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640539 1.083350 3.409542 41 H 3.840761 2.165719 8.911892 3.398744 1.084071 42 H 3.636447 4.776070 7.073091 4.322422 5.333936 43 H 7.563843 8.323452 2.218187 8.904278 9.574160 44 H 5.746583 4.884023 7.942162 6.309432 5.514154 45 H 9.242901 9.538827 2.743591 10.610023 10.877454 46 H 7.324398 6.592450 2.662020 8.582380 7.954148 47 H 11.242278 11.166723 4.655877 12.608748 12.543520 48 H 9.749153 8.803122 4.626058 10.979850 10.132396 21 22 23 24 25 21 C 0.000000 22 C 6.856613 0.000000 23 C 5.027916 8.836932 0.000000 24 C 7.787388 2.539048 9.789188 0.000000 25 C 2.085868 7.650964 5.590518 7.917876 0.000000 26 C 8.848070 3.031418 11.092072 1.401956 9.051509 27 C 7.923626 3.772247 9.741363 1.401714 7.697012 28 C 9.877297 4.413749 12.193212 2.423510 9.866002 29 C 9.055644 4.954800 10.973657 2.423491 8.635122 30 C 9.976510 5.219106 12.145579 2.801503 9.681243 31 C 11.199278 6.624802 13.414721 4.230702 10.752628 32 H 4.928903 4.214641 4.827460 5.685283 6.023752 33 H 3.209968 3.808734 6.128323 4.610660 3.867729 34 H 2.647307 4.569323 5.117019 6.005596 4.132810 35 H 6.379164 4.855174 5.742101 4.875791 6.502387 36 H 6.126886 5.779573 4.328575 6.383521 6.555509 37 H 6.988796 4.638181 5.938281 5.353300 7.576502 38 H 3.680184 5.649365 5.132897 5.589724 3.148863 39 H 4.686701 7.264708 3.374555 7.403913 4.290619 40 H 4.977129 8.498061 2.161358 9.968086 6.266645 41 H 5.762191 9.422131 2.143135 9.827705 5.533408 42 H 1.081279 6.921032 5.115361 8.175727 3.145668 43 H 7.592578 1.080552 9.807615 2.948252 8.455359 44 H 3.131122 8.473479 6.180152 8.485009 1.081269 45 H 9.019496 2.736429 11.338943 2.163181 9.450040 46 H 7.300099 4.031005 8.831042 2.144392 6.966538 47 H 10.741912 5.077025 13.186271 3.407542 10.790445 48 H 9.367811 5.896311 11.124342 3.407547 8.717606 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807106 6.131719 8.072744 7.510001 8.386003 33 H 5.703797 4.896854 6.796882 6.133183 6.987124 34 H 7.040943 6.451389 8.255412 7.757302 8.577423 35 H 6.207865 4.664887 7.145795 5.849084 6.997476 36 H 7.674468 6.346997 8.729958 7.584147 8.696138 37 H 6.505786 5.547745 7.602120 6.796661 7.734574 38 H 6.919725 5.225771 7.767016 6.298226 7.501582 39 H 8.792642 6.997613 9.675238 8.071277 9.359616 40 H 11.137682 10.219856 12.371578 11.549125 12.566162 41 H 11.208172 9.474966 12.139392 10.552944 11.846586 42 H 9.168324 8.474629 10.278991 9.663526 10.509746 43 H 2.925929 4.318186 4.261150 5.319276 5.301287 44 H 9.617363 8.113490 10.319541 8.928760 10.008041 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302507 3.269920 0.000000 34 H 9.937610 2.607888 1.781051 0.000000 35 H 8.238945 3.058901 4.231623 4.727256 0.000000 36 H 9.973951 2.502294 4.707787 4.531774 1.776984 37 H 9.043426 2.480501 4.849413 4.872996 1.774874 38 H 8.666317 4.031617 2.575998 3.457050 3.462727 39 H 10.507104 4.290944 4.522607 4.588535 3.514734 40 H 13.922606 4.492900 6.144048 4.650470 6.467539 41 H 12.990136 5.778974 6.599614 6.129392 5.550856 42 H 11.779440 4.885484 3.598456 2.547988 6.810835 43 H 6.636513 5.149126 4.649645 5.350336 5.912326 44 H 10.981494 6.956382 4.760066 5.184858 7.099870 45 H 4.581505 6.841123 5.911952 7.062793 6.674346 46 H 4.600254 5.557908 4.405738 5.942708 3.805768 47 H 2.671529 8.953389 7.688197 9.097338 8.165977 48 H 2.673887 8.037976 6.623070 8.282078 6.066563 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969676 4.804738 0.000000 39 H 3.118173 4.670083 2.432358 0.000000 40 H 4.977641 6.169031 6.054522 4.949560 0.000000 41 H 4.493119 6.262727 4.787556 2.503785 4.296846 42 H 6.390146 7.160932 4.508422 5.347943 4.604133 43 H 6.817050 5.601256 6.642729 8.325665 9.336504 44 H 7.238826 8.323602 3.674286 4.678566 7.084049 45 H 7.987616 6.718191 7.449215 9.299771 11.177806 46 H 5.511973 4.933207 4.312685 5.976719 9.459305 47 H 9.717396 8.516778 8.798552 10.733984 13.276854 48 H 7.828201 7.209791 6.383677 8.044739 11.889726 41 42 43 44 45 41 H 0.000000 42 H 6.216120 0.000000 43 H 10.467253 7.585159 0.000000 44 H 5.802066 4.162224 9.279745 0.000000 45 H 11.648121 9.216729 2.267001 10.098601 0.000000 46 H 8.453417 7.915373 4.784093 7.358574 4.293678 47 H 13.191751 11.096584 4.714171 11.250832 2.456484 48 H 10.495479 10.065973 6.340642 8.890959 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757730 0.0628114 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1737432810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. 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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3503. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2532 2090. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3503. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3307 2883. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000181 -0.000000961 -0.000000571 2 9 0.000000108 -0.000000885 -0.000000305 3 9 -0.000000007 0.000000124 -0.000000285 4 8 -0.000000091 0.000000464 0.000000179 5 7 -0.000000130 -0.000000389 0.000000741 6 7 0.000000000 -0.000000060 -0.000000357 7 7 -0.000000249 0.000000064 0.000001252 8 7 -0.000000200 -0.000000371 0.000001512 9 7 -0.000000106 0.000001143 0.000000269 10 6 0.000000001 -0.000000033 -0.000000061 11 6 0.000000164 -0.000000191 -0.000000564 12 6 0.000000005 -0.000000487 0.000000344 13 6 0.000000035 -0.000000020 0.000000045 14 6 0.000000104 0.000000369 -0.000000840 15 6 0.000000069 -0.000000261 -0.000000619 16 6 0.000000167 -0.000000376 -0.000000298 17 6 -0.000000029 0.000000475 -0.000000017 18 6 0.000000188 -0.000000217 -0.000000344 19 6 -0.000000091 -0.000000396 -0.000000410 20 6 0.000000017 0.000000525 -0.000000092 21 6 -0.000000115 -0.000000723 0.000001091 22 6 0.000000039 -0.000000731 -0.000000547 23 6 0.000000092 0.000000061 -0.000000052 24 6 -0.000000024 0.000000044 -0.000000290 25 6 -0.000000187 -0.000000108 0.000001409 26 6 -0.000000002 -0.000000218 -0.000000336 27 6 -0.000000006 0.000000543 0.000000104 28 6 0.000000070 0.000000156 -0.000000272 29 6 -0.000000010 0.000000848 0.000000045 30 6 -0.000000089 0.000000579 0.000000110 31 6 -0.000000011 0.000000886 0.000000164 32 1 0.000000101 -0.000000501 -0.000000691 33 1 -0.000000051 -0.000000476 0.000000449 34 1 -0.000000012 -0.000000839 0.000000232 35 1 0.000000092 0.000000610 -0.000000761 36 1 0.000000116 0.000000410 -0.000000976 37 1 0.000000202 0.000000185 -0.000001302 38 1 -0.000000063 0.000000437 0.000000507 39 1 -0.000000065 0.000000798 0.000000084 40 1 0.000000115 -0.000000716 -0.000000398 41 1 -0.000000024 0.000000880 0.000000011 42 1 -0.000000110 -0.000001122 0.000000980 43 1 0.000000108 -0.000001050 -0.000000525 44 1 -0.000000305 0.000000284 0.000001814 45 1 0.000000098 -0.000000602 -0.000000406 46 1 -0.000000037 0.000000711 -0.000000061 47 1 0.000000011 -0.000000079 -0.000000187 48 1 -0.000000069 0.000001216 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001814 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000029 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 55 DE= -1.46D-11 DEPred=-2.06D-11 R= 7.07D-01 Trust test= 7.07D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00145 0.00215 0.00302 0.00376 0.00539 Eigenvalues --- 0.00577 0.00957 0.01254 0.01500 0.01619 Eigenvalues --- 0.01809 0.01934 0.02012 0.02066 0.02079 Eigenvalues --- 0.02136 0.02142 0.02171 0.02175 0.02185 Eigenvalues --- 0.02205 0.02207 0.02211 0.02238 0.02248 Eigenvalues --- 0.02268 0.02276 0.02289 0.02384 0.02464 Eigenvalues --- 0.02493 0.02519 0.02753 0.02890 0.03907 Eigenvalues --- 0.04845 0.04922 0.05271 0.05574 0.05636 Eigenvalues --- 0.05712 0.05838 0.06020 0.06559 0.06593 Eigenvalues --- 0.07052 0.08227 0.08337 0.09322 0.12502 Eigenvalues --- 0.14220 0.15100 0.15310 0.15980 0.15984 Eigenvalues --- 0.15999 0.16001 0.16005 0.16006 0.16016 Eigenvalues --- 0.16030 0.16052 0.16181 0.16800 0.17268 Eigenvalues --- 0.17844 0.18761 0.20516 0.21992 0.22250 Eigenvalues --- 0.22648 0.23080 0.23241 0.23960 0.24193 Eigenvalues --- 0.24505 0.24699 0.24815 0.25003 0.25042 Eigenvalues --- 0.25214 0.25501 0.25848 0.26764 0.27185 Eigenvalues --- 0.27855 0.28794 0.29345 0.31086 0.31394 Eigenvalues --- 0.32110 0.33062 0.33576 0.34431 0.34500 Eigenvalues --- 0.34508 0.34555 0.34789 0.34992 0.35331 Eigenvalues --- 0.35405 0.35428 0.35467 0.35495 0.35542 Eigenvalues --- 0.35601 0.35627 0.35867 0.35913 0.36059 Eigenvalues --- 0.36318 0.41046 0.42153 0.42515 0.42680 Eigenvalues --- 0.43001 0.44552 0.45053 0.45618 0.46216 Eigenvalues --- 0.46512 0.46775 0.47499 0.47703 0.47801 Eigenvalues --- 0.48731 0.49047 0.49804 0.51103 0.52474 Eigenvalues --- 0.53686 0.54079 0.56070 0.56934 0.61053 Eigenvalues --- 0.64084 0.67163 1.26709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.24761441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67683 0.32317 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 -0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 -0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 -0.00000 0.00000 -0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 -0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 -0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 0.00000 -0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 -0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 -0.00000 0.00000 0.00000 2.94861 R17 2.92084 -0.00000 -0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 -0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 -0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63531 -0.00000 -0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 -0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 -0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 -0.00000 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-3.14015 D97 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D98 -0.00264 -0.00000 -0.00000 0.00000 0.00000 -0.00264 D99 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D100 3.13837 -0.00000 -0.00000 0.00000 0.00000 3.13837 D101 -3.13561 -0.00000 0.00000 -0.00000 0.00000 -3.13561 D102 0.01473 0.00000 0.00000 0.00000 0.00000 0.01473 D103 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D104 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 -0.00000 -0.00000 0.00000 -0.00000 3.13649 D106 -0.00312 0.00000 -0.00000 0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 -0.00000 0.00000 -0.00000 -0.00426 D108 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 -0.00000 -0.00000 -0.00000 -0.00000 3.13049 D112 -0.00704 -0.00000 -0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D114 -3.13964 0.00000 0.00000 -0.00000 0.00000 -3.13964 D115 3.14036 0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00106 -0.00000 -0.00000 0.00000 -0.00000 -0.00107 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 -0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 -0.00000 0.00000 -0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 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=-6.566022D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726706 2.571941 2 9 0 -3.562988 -1.071732 1.753728 3 9 0 -7.004182 -1.083837 -1.411515 4 8 0 -0.860875 0.258440 -1.269398 5 7 0 -2.103455 2.031833 0.710592 6 7 0 1.541897 -1.033027 0.241347 7 7 0 -1.798971 2.729505 -0.403076 8 7 0 -3.482908 3.731112 0.711420 9 7 0 8.620916 0.986190 -1.665604 10 6 0 -1.547674 -0.221123 -0.144932 11 6 0 -0.889166 -1.576759 0.259136 12 6 0 -1.407284 0.798722 1.007986 13 6 0 -3.027265 -0.455955 -0.471874 14 6 0 -0.801478 -2.524463 -0.938164 15 6 0 0.471843 -1.400754 0.874603 16 6 0 -3.961824 -0.867183 0.477990 17 6 0 -3.505982 -0.269875 -1.770083 18 6 0 2.641015 -0.979572 1.066899 19 6 0 -5.299323 -1.084673 0.194697 20 6 0 -4.839755 -0.476108 -2.105842 21 6 0 -3.110433 2.639870 1.357019 22 6 0 2.392180 -1.322860 2.372488 23 6 0 -5.716751 -0.880303 -1.111869 24 6 0 3.933578 -0.568408 0.501217 25 6 0 -2.655870 3.736682 -0.357980 26 6 0 5.117456 -0.612716 1.250851 27 6 0 3.990429 -0.117241 -0.824686 28 6 0 6.322810 -0.213596 0.698909 29 6 0 5.191548 0.283495 -1.386926 30 6 0 6.367427 0.238922 -0.627064 31 6 0 7.609989 0.650993 -1.200519 32 1 0 -1.538708 -2.019640 1.021260 33 1 0 -0.345902 1.022477 1.144176 34 1 0 -1.815379 0.405587 1.939303 35 1 0 -0.137766 -2.106978 -1.696572 36 1 0 -1.789394 -2.680577 -1.379114 37 1 0 -0.406952 -3.493544 -0.621794 38 1 0 -1.036873 1.216811 -1.329801 39 1 0 -2.794834 0.038115 -2.528390 40 1 0 -5.988626 -1.401963 0.967896 41 1 0 -5.200505 -0.328861 -3.117468 42 1 0 -3.527707 2.261423 2.279963 43 1 0 3.074638 -1.355123 3.209628 44 1 0 -2.674833 4.499370 -1.124198 45 1 0 5.104028 -0.969965 2.275520 46 1 0 3.073666 -0.085954 -1.403042 47 1 0 7.234562 -0.252415 1.285437 48 1 0 5.227036 0.633181 -2.413321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732541 4.675546 0.000000 4 O 4.610885 4.267325 6.289843 0.000000 5 N 5.067330 3.584757 6.182869 2.934159 0.000000 6 N 2.560374 5.324345 8.704597 3.118261 4.785619 7 N 5.929260 4.713062 6.530907 2.781492 1.348967 8 N 7.147327 4.915296 6.331664 4.781020 2.188708 9 N 9.349954 12.820857 15.763669 9.517928 11.034120 10 C 3.857814 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104542 6.358260 2.388550 3.834090 12 C 3.665460 2.949880 6.381480 2.403528 1.446949 13 C 5.007365 2.370545 4.134372 2.416537 2.905295 14 C 3.915883 4.121001 6.385375 2.803175 5.017307 15 C 1.749067 4.142581 7.824176 3.020895 4.294381 16 C 5.218506 1.352190 3.587912 3.733132 3.451367 17 C 6.245472 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242586 9.959078 4.387960 5.630765 19 C 6.522255 2.333582 2.342320 4.862855 4.493588 20 C 7.387962 4.108671 2.352906 4.131669 4.659336 21 C 5.947326 3.760076 6.057397 4.198784 1.342230 22 C 1.712244 5.992492 10.132494 5.132857 5.850350 23 C 7.481950 3.589845 1.337420 4.990099 4.985761 24 C 3.978311 7.617127 11.115702 5.177407 6.576539 25 C 7.068705 5.329447 6.576865 4.018812 2.086508 26 C 4.705983 8.707106 12.419512 6.546069 7.708896 27 C 4.969022 8.038245 11.052609 4.886109 6.641613 28 C 6.079707 9.978880 13.521092 7.463403 8.720323 29 C 6.287104 9.399056 12.272166 6.053616 7.789309 30 C 6.764803 10.295588 13.459755 7.256813 8.761261 31 C 8.190138 11.684638 14.718293 8.480235 9.995502 32 H 2.772007 2.352180 6.055207 3.300943 4.102425 33 H 3.282715 3.886760 7.436452 2.583465 2.072628 34 H 3.387933 2.295876 6.353742 3.350894 2.058493 35 H 4.374437 4.970760 6.948075 2.510093 5.175725 36 H 4.787457 3.943186 5.453866 3.084154 5.164524 37 H 3.825925 4.633448 7.067800 3.834426 5.931540 38 H 5.200577 4.596394 6.395971 0.976267 2.442347 39 H 6.451721 4.489805 4.497199 2.318146 3.865737 40 H 6.925031 2.571051 2.606560 5.835774 5.191504 41 H 8.343608 5.192482 2.594902 4.753175 5.460645 42 H 5.848571 3.374624 6.074837 4.870513 2.131697 43 H 2.448293 6.801326 11.091041 6.176854 6.673028 44 H 8.005509 6.333123 7.070927 4.614869 3.127565 45 H 4.438825 8.683305 12.657644 7.046665 7.962889 46 H 4.892590 7.414993 10.127135 3.951845 5.979553 47 H 6.782687 10.838711 14.515738 8.504367 9.630513 48 H 7.110080 9.876008 12.391709 6.205775 8.090188 6 7 8 9 10 6 N 0.000000 7 N 5.072802 0.000000 8 N 6.940220 2.254099 0.000000 9 N 7.604354 10.639885 12.636748 0.000000 10 C 3.217740 2.972540 4.483150 10.352307 0.000000 11 C 2.491190 4.450862 5.924994 10.035685 1.560337 12 C 3.555377 2.423311 3.604869 10.380174 1.545644 13 C 4.660358 3.414761 4.374852 11.797664 1.533370 14 C 3.017786 5.374522 7.003101 10.081435 2.547822 15 C 1.296632 4.883451 6.480952 8.863269 2.551358 16 C 5.511302 4.288400 4.629058 12.897880 2.575567 17 C 5.487197 3.711991 4.708109 12.192221 2.545282 18 C 1.375665 5.969217 7.734297 6.862216 4.425935 19 C 6.841575 5.211310 5.172829 14.195853 3.864704 20 C 6.822386 4.735160 5.242014 13.547021 3.840310 21 C 6.031506 2.196793 1.321494 12.226833 3.589339 22 C 2.312736 6.456869 7.925809 7.773998 4.803507 23 C 7.385289 5.374208 5.438713 14.469247 4.330207 24 C 2.450213 6.675035 8.575216 5.392867 5.530122 25 C 6.382050 1.323146 1.351902 11.680795 4.115544 26 C 3.739035 7.857664 9.650187 4.830780 6.820962 27 C 2.823189 6.465205 8.545187 4.833850 5.580631 28 C 4.872162 8.708590 10.569437 3.508803 7.915595 29 C 4.207666 7.471164 9.567409 3.511695 6.871267 30 C 5.065346 8.540681 10.536415 2.591367 7.943105 31 C 6.460390 9.668746 11.670262 1.162167 9.259463 32 H 3.327431 4.964962 6.078410 10.930334 2.143536 33 H 2.933254 2.723847 4.167109 9.396807 2.156988 34 H 4.027899 3.299636 3.917584 11.056614 2.192822 35 H 2.780318 5.274874 7.146447 9.288872 2.819907 36 H 4.054357 5.497429 6.953279 11.040914 2.762344 37 H 3.255329 6.380587 7.964585 10.132124 3.498197 38 H 3.765678 1.930766 4.058495 9.666376 1.931964 39 H 5.256046 3.571034 4.960650 11.487497 2.702495 40 H 7.574482 6.041672 5.717767 15.035867 4.728089 41 H 7.565546 5.319019 5.838999 13.959547 4.710706 42 H 6.380458 3.225883 2.149958 12.836773 3.995458 43 H 3.356148 7.313541 8.666732 7.746665 5.822783 44 H 7.088931 2.102278 2.147719 11.841854 4.951010 45 H 4.102513 8.277218 9.913728 5.632717 7.117899 46 H 2.438704 5.715709 7.875888 5.656007 4.791440 47 H 5.840026 9.661658 11.448238 3.487802 8.898011 48 H 4.837742 7.602659 9.758294 3.493153 7.195284 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074130 0.000000 15 C 1.504035 2.895963 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839252 4.483235 17 C 3.559972 3.641991 1.396117 3.617954 4.908802 18 C 3.670325 4.422049 5.896727 4.272905 2.218035 19 C 4.437994 4.399613 2.449868 4.856643 5.819668 20 C 4.734101 4.806556 2.440365 4.676207 6.160446 21 C 4.890739 2.532265 3.596651 6.104873 5.421445 22 C 3.911260 4.560581 6.181610 4.754337 2.436683 23 C 5.066585 5.087674 2.796963 5.185880 6.520402 24 C 4.932974 5.536304 7.029430 5.321534 3.579920 25 C 5.633358 3.472238 4.210595 6.555708 6.139633 26 C 6.163796 6.680073 8.326394 6.593962 4.726975 27 C 5.207236 5.773472 7.034716 5.363764 4.112838 28 C 7.352837 7.802222 9.426207 7.666524 5.972774 29 C 6.568496 7.038867 8.302590 6.633428 5.497893 30 C 7.532608 7.964477 9.421633 7.689361 6.300909 31 C 8.906689 9.284962 10.719488 8.994727 7.711610 32 H 1.094934 2.821456 2.624950 2.153531 2.108753 33 H 2.799010 1.093227 3.462237 4.138172 2.571658 34 H 2.758718 1.090160 2.832789 4.230012 3.102876 35 H 2.161141 4.167661 3.546120 1.090867 2.735199 36 H 2.170873 4.236717 2.702656 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718685 38 H 3.217230 2.403591 2.737854 3.769074 3.739955 39 H 3.742952 3.874245 2.127765 3.615120 4.931722 40 H 5.151446 5.082649 3.426008 5.639112 6.461143 41 H 5.616614 5.716585 3.426120 5.377869 7.018627 42 H 5.077133 2.872910 3.899640 6.379135 5.602051 43 H 4.946339 5.438189 7.182978 5.796189 3.496994 44 H 6.482404 4.455074 5.010487 7.271746 6.979129 45 H 6.352352 6.865280 8.598273 6.900668 4.858527 46 H 4.548557 5.164747 6.182663 4.602083 3.699439 47 H 8.294705 8.709957 10.413196 8.642021 6.871815 48 H 7.030916 7.466387 8.549205 6.963460 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630002 6.807180 0.000000 19 C 1.384363 2.782145 7.988789 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714429 4.289737 6.801741 4.473752 4.969033 22 C 6.646061 7.284091 1.372708 7.997420 8.548294 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901087 7.784278 1.469617 9.252403 9.152959 25 C 4.857976 4.332346 7.233970 5.526189 5.056874 26 C 9.115668 9.143701 2.510216 10.480816 10.508669 27 C 8.093065 7.557331 2.478433 9.395455 8.929855 28 C 10.307749 10.134310 3.778591 11.665633 11.512533 29 C 9.412024 8.723535 3.757901 10.697280 10.085678 30 C 10.446915 9.952365 4.270877 11.770313 11.326915 31 C 11.791060 11.168581 5.700055 13.099982 12.533400 32 H 2.737662 3.837113 4.307424 3.962272 4.801893 33 H 4.133946 4.488784 3.596643 5.466075 5.744832 34 H 2.891817 4.132061 4.747547 4.171617 5.127127 35 H 4.570474 3.837346 4.077921 5.591394 4.993590 36 H 3.384772 2.985132 5.339000 4.164540 3.833083 37 H 4.554603 4.616773 4.296724 5.514038 5.563907 38 H 4.020756 2.915576 4.908679 5.078328 4.234399 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640539 1.083350 3.409542 41 H 3.840761 2.165719 8.911891 3.398744 1.084071 42 H 3.636446 4.776066 7.073097 4.322420 5.333932 43 H 7.563844 8.323451 2.218187 8.904279 9.574159 44 H 5.746585 4.884022 7.942163 6.309435 5.514154 45 H 9.242908 9.538831 2.743591 10.610028 10.877456 46 H 7.324392 6.592443 2.662020 8.582375 7.954142 47 H 11.242285 11.166726 4.655877 12.608753 12.543522 48 H 9.749149 8.803116 4.626057 10.979846 10.132391 21 22 23 24 25 21 C 0.000000 22 C 6.856614 0.000000 23 C 5.027915 8.836932 0.000000 24 C 7.787396 2.539047 9.789187 0.000000 25 C 2.085868 7.650962 5.590518 7.917881 0.000000 26 C 8.848093 3.031419 11.092074 1.401956 9.051530 27 C 7.923619 3.772246 9.741360 1.401714 7.697001 28 C 9.877320 4.413750 12.193214 2.423510 9.866023 29 C 9.055641 4.954799 10.973654 2.423491 8.635115 30 C 9.976521 5.219106 12.145578 2.801503 9.681251 31 C 11.199289 6.624802 13.414721 4.230702 10.752637 32 H 4.928903 4.214641 4.827461 5.685282 6.023752 33 H 3.209968 3.808733 6.128322 4.610668 3.867730 34 H 2.647307 4.569326 5.117017 6.005603 4.132810 35 H 6.379164 4.855175 5.742098 4.875789 6.502387 36 H 6.126885 5.779574 4.328573 6.383519 6.555509 37 H 6.988796 4.638182 5.938280 5.353296 7.576502 38 H 3.680184 5.649361 5.132898 5.589724 3.148863 39 H 4.686698 7.264707 3.374555 7.403913 4.290616 40 H 4.977130 8.498062 2.161358 9.968086 6.266648 41 H 5.762188 9.422130 2.143135 9.827703 5.533406 42 H 1.081279 6.921034 5.115357 8.175736 3.145668 43 H 7.592577 1.080552 9.807615 2.948251 8.455354 44 H 3.131122 8.473476 6.180154 8.485013 1.081269 45 H 9.019529 2.736431 11.338946 2.163181 9.450071 46 H 7.300077 4.031004 8.831036 2.144392 6.966511 47 H 10.741943 5.077026 13.186274 3.407542 10.790475 48 H 9.367798 5.896310 11.124337 3.407547 8.717588 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131720 8.072742 7.510002 8.386003 33 H 5.703816 4.896850 6.796900 6.133182 6.987133 34 H 7.040960 6.451387 8.255428 7.757302 8.577432 35 H 6.207856 4.664893 7.145787 5.849088 6.997473 36 H 7.674460 6.347002 8.729950 7.584150 8.696136 37 H 6.505770 5.547751 7.602106 6.796665 7.734568 38 H 6.919733 5.225763 7.767024 6.298220 7.501584 39 H 8.792644 6.997610 9.675239 8.071274 9.359615 40 H 11.137686 10.219853 12.371582 11.549124 12.566163 41 H 11.208172 9.474962 12.139391 10.552940 11.846584 42 H 9.168348 8.474624 10.279014 9.663523 10.509757 43 H 2.925932 4.318184 4.261151 5.319274 5.301287 44 H 9.617383 8.113478 10.319562 8.928751 10.008048 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302517 3.269919 0.000000 34 H 9.937619 2.607888 1.781051 0.000000 35 H 8.238943 3.058901 4.231626 4.727257 0.000000 36 H 9.973948 2.502294 4.707788 4.531774 1.776983 37 H 9.043420 2.480501 4.849414 4.872997 1.774873 38 H 8.666319 4.031618 2.575998 3.457050 3.462728 39 H 10.507103 4.290946 4.522607 4.588534 3.514734 40 H 13.922607 4.492900 6.144048 4.650469 6.467535 41 H 12.990134 5.778976 6.599614 6.129390 5.550854 42 H 11.779453 4.885484 3.598456 2.547988 6.810834 43 H 6.636512 5.149126 4.649641 5.350336 5.912328 44 H 10.981503 6.956383 4.760066 5.184858 7.099870 45 H 4.581505 6.841120 5.911979 7.062817 6.674333 46 H 4.600254 5.557911 4.405721 5.942697 3.805783 47 H 2.671529 8.953387 7.688220 9.097359 8.165966 48 H 2.673887 8.037977 6.623063 8.282073 6.066571 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969679 4.804739 0.000000 39 H 3.118177 4.670086 2.432359 0.000000 40 H 4.977636 6.169028 6.054523 4.949560 0.000000 41 H 4.493120 6.262728 4.787556 2.503785 4.296846 42 H 6.390144 7.160932 4.508421 5.347939 4.604133 43 H 6.817051 5.601259 6.642724 8.325663 9.336505 44 H 7.238827 8.323603 3.674287 4.678563 7.084053 45 H 7.987603 6.718167 7.449227 9.299774 11.177812 46 H 5.511986 4.933226 4.312666 5.976712 9.459300 47 H 9.717385 8.516758 8.798564 10.733987 13.276859 48 H 7.828209 7.209801 6.383666 8.044734 11.889723 41 42 43 44 45 41 H 0.000000 42 H 6.216115 0.000000 43 H 10.467252 7.585160 0.000000 44 H 5.802065 4.162224 9.279739 0.000000 45 H 11.648122 9.216764 2.267008 10.098633 0.000000 46 H 8.453411 7.915354 4.784090 7.358546 4.293678 47 H 13.191752 11.096616 4.714174 11.250863 2.456485 48 H 10.495473 10.065962 6.340640 8.890939 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757731 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1737437853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3648 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3371 2822. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000122 -0.000000970 -0.000000668 2 9 0.000000071 -0.000000876 -0.000000328 3 9 0.000000066 0.000000127 -0.000000244 4 8 -0.000000063 0.000000406 0.000000118 5 7 -0.000000096 -0.000000421 0.000000886 6 7 0.000000079 0.000000016 -0.000000413 7 7 -0.000000155 -0.000000015 0.000000996 8 7 -0.000000241 -0.000000554 0.000001477 9 7 -0.000000050 0.000001147 0.000000260 10 6 0.000000033 -0.000000039 -0.000000022 11 6 0.000000062 -0.000000130 -0.000000519 12 6 -0.000000056 -0.000000431 0.000000392 13 6 -0.000000002 -0.000000001 -0.000000141 14 6 0.000000145 0.000000264 -0.000000939 15 6 0.000000093 -0.000000340 -0.000000450 16 6 -0.000000010 -0.000000442 -0.000000186 17 6 -0.000000017 0.000000459 -0.000000004 18 6 0.000000006 -0.000000294 -0.000000392 19 6 0.000000163 -0.000000380 -0.000000216 20 6 -0.000000019 0.000000514 -0.000000049 21 6 -0.000000133 -0.000000656 0.000001123 22 6 0.000000138 -0.000000757 -0.000000464 23 6 -0.000000031 0.000000099 -0.000000291 24 6 0.000000056 0.000000048 -0.000000228 25 6 -0.000000231 0.000000064 0.000001630 26 6 0.000000147 -0.000000184 -0.000000250 27 6 0.000000015 0.000000600 -0.000000196 28 6 0.000000024 0.000000141 -0.000000220 29 6 0.000000066 0.000000808 0.000000139 30 6 0.000000062 0.000000642 -0.000000047 31 6 -0.000000339 0.000000812 0.000000287 32 1 0.000000136 -0.000000455 -0.000000719 33 1 -0.000000053 -0.000000452 0.000000434 34 1 0.000000008 -0.000000858 0.000000205 35 1 0.000000096 0.000000647 -0.000000762 36 1 0.000000132 0.000000429 -0.000000947 37 1 0.000000173 0.000000220 -0.000001275 38 1 -0.000000098 0.000000448 0.000000535 39 1 -0.000000033 0.000000795 0.000000106 40 1 0.000000076 -0.000000726 -0.000000404 41 1 -0.000000046 0.000000882 -0.000000013 42 1 -0.000000094 -0.000001061 0.000000940 43 1 0.000000139 -0.000001037 -0.000000522 44 1 -0.000000274 0.000000249 0.000001790 45 1 0.000000068 -0.000000560 -0.000000409 46 1 -0.000000024 0.000000682 -0.000000037 47 1 -0.000000007 -0.000000053 -0.000000171 48 1 -0.000000103 0.000001194 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001790 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000033 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 20 56 DE= 3.64D-12 DEPred=-6.57D-12 R=-5.54D-01 Trust test=-5.54D-01 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00135 0.00235 0.00311 0.00372 0.00537 Eigenvalues --- 0.00578 0.00956 0.01249 0.01499 0.01635 Eigenvalues --- 0.01810 0.01956 0.02009 0.02065 0.02078 Eigenvalues --- 0.02136 0.02145 0.02174 0.02176 0.02185 Eigenvalues --- 0.02207 0.02209 0.02212 0.02238 0.02248 Eigenvalues --- 0.02269 0.02276 0.02290 0.02373 0.02461 Eigenvalues --- 0.02496 0.02519 0.02780 0.02897 0.03909 Eigenvalues --- 0.04859 0.04922 0.05318 0.05578 0.05636 Eigenvalues --- 0.05721 0.05857 0.06029 0.06537 0.06606 Eigenvalues --- 0.07093 0.08244 0.08317 0.09365 0.12516 Eigenvalues --- 0.14615 0.15102 0.15374 0.15980 0.15996 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16015 Eigenvalues --- 0.16036 0.16063 0.16198 0.16826 0.17293 Eigenvalues --- 0.17857 0.18812 0.20844 0.22027 0.22302 Eigenvalues --- 0.22663 0.23107 0.23287 0.24012 0.24203 Eigenvalues --- 0.24542 0.24753 0.24851 0.25003 0.25085 Eigenvalues --- 0.25348 0.25514 0.25847 0.26757 0.27185 Eigenvalues --- 0.27895 0.28810 0.29375 0.31091 0.31443 Eigenvalues --- 0.32134 0.33083 0.33853 0.34459 0.34504 Eigenvalues --- 0.34520 0.34571 0.34790 0.35196 0.35331 Eigenvalues --- 0.35405 0.35427 0.35468 0.35505 0.35548 Eigenvalues --- 0.35603 0.35626 0.35865 0.35917 0.36051 Eigenvalues --- 0.36362 0.41350 0.42324 0.42518 0.42635 Eigenvalues --- 0.43025 0.44564 0.45061 0.45643 0.46340 Eigenvalues --- 0.46711 0.46900 0.47512 0.47724 0.47795 Eigenvalues --- 0.48803 0.49072 0.49824 0.51113 0.52479 Eigenvalues --- 0.53703 0.54071 0.56179 0.56923 0.61108 Eigenvalues --- 0.64135 0.67224 1.26809 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.53552905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34966615D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 -0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 -0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 -0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 -0.00000 0.00000 0.00000 0.00000 1.94474 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 -0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 -0.00000 0.00000 0.00000 0.00000 1.93101 A32 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 -0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 -0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05251 -0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 -0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 -0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 -0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A55 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 -0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92268 -0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09006 A78 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 -0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D3 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 -0.00000 0.00000 0.00000 0.00000 3.13229 D5 -2.79238 0.00000 0.00000 -0.00000 -0.00000 -2.79238 D6 -0.71241 -0.00000 0.00000 -0.00000 -0.00000 -0.71241 D7 1.41114 -0.00000 0.00000 -0.00000 -0.00000 1.41114 D8 3.10118 0.00000 0.00000 -0.00000 -0.00000 3.10118 D9 0.00207 0.00000 0.00000 0.00000 0.00000 0.00208 D10 -0.99656 0.00000 0.00000 0.00000 0.00000 -0.99656 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-7.123141D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740238 -1.726699 2.571937 2 9 0 -3.562988 -1.071741 1.753723 3 9 0 -7.004180 -1.083836 -1.411523 4 8 0 -0.860876 0.258454 -1.269393 5 7 0 -2.103463 2.031832 0.710606 6 7 0 1.541900 -1.033027 0.241342 7 7 0 -1.798981 2.729510 -0.403058 8 7 0 -3.482923 3.731105 0.711443 9 7 0 8.620925 0.986164 -1.665611 10 6 0 -1.547675 -0.221118 -0.144931 11 6 0 -0.889164 -1.576755 0.259129 12 6 0 -1.407287 0.798721 1.007993 13 6 0 -3.027264 -0.455951 -0.471875 14 6 0 -0.801474 -2.524451 -0.938177 15 6 0 0.471844 -1.400751 0.874597 16 6 0 -3.961823 -0.867186 0.477986 17 6 0 -3.505981 -0.269866 -1.770083 18 6 0 2.641016 -0.979569 1.066897 19 6 0 -5.299323 -1.084678 0.194691 20 6 0 -4.839754 -0.476099 -2.105844 21 6 0 -3.110444 2.639860 1.357036 22 6 0 2.392179 -1.322854 2.372486 23 6 0 -5.716750 -0.880302 -1.111874 24 6 0 3.933581 -0.568409 0.501215 25 6 0 -2.655884 3.736684 -0.357956 26 6 0 5.117451 -0.612671 1.250865 27 6 0 3.990443 -0.117293 -0.824705 28 6 0 6.322806 -0.213557 0.698922 29 6 0 5.191564 0.283436 -1.386946 30 6 0 6.367434 0.238908 -0.627069 31 6 0 7.609997 0.650972 -1.200524 32 1 0 -1.538705 -2.019643 1.021250 33 1 0 -0.345906 1.022479 1.144184 34 1 0 -1.815381 0.405581 1.939309 35 1 0 -0.137765 -2.106958 -1.696584 36 1 0 -1.789390 -2.680566 -1.379127 37 1 0 -0.406943 -3.493532 -0.621814 38 1 0 -1.036876 1.216824 -1.329791 39 1 0 -2.794834 0.038130 -2.528388 40 1 0 -5.988625 -1.401972 0.967888 41 1 0 -5.200503 -0.328847 -3.117470 42 1 0 -3.527717 2.261406 2.279977 43 1 0 3.074636 -1.355120 3.209626 44 1 0 -2.674850 4.499376 -1.124170 45 1 0 5.104015 -0.969875 2.275550 46 1 0 3.073686 -0.086040 -1.403073 47 1 0 7.234551 -0.252339 1.285463 48 1 0 5.227059 0.633082 -2.413354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429018 0.000000 3 F 8.732539 4.675546 0.000000 4 O 4.610880 4.267325 6.289843 0.000000 5 N 5.067320 3.584755 6.182867 2.934159 0.000000 6 N 2.560373 5.324348 8.704599 3.118265 4.785628 7 N 5.929252 4.713060 6.530904 2.781492 1.348967 8 N 7.147318 4.915291 6.331658 4.781020 2.188708 9 N 9.349955 12.820864 15.763672 9.517935 11.034143 10 C 3.857809 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358260 2.388550 3.834090 12 C 3.665451 2.949879 6.381480 2.403527 1.446949 13 C 5.007361 2.370544 4.134373 2.416537 2.905294 14 C 3.915888 4.121002 6.385374 2.803175 5.017307 15 C 1.749068 4.142581 7.824175 3.020894 4.294383 16 C 5.218503 1.352190 3.587912 3.733132 3.451365 17 C 6.245468 3.614341 3.609503 2.743427 3.663152 18 C 2.536987 6.242587 9.959079 4.387961 5.630769 19 C 6.522253 2.333582 2.342320 4.862854 4.493586 20 C 7.387959 4.108671 2.352906 4.131669 4.659335 21 C 5.947316 3.760072 6.057394 4.198784 1.342230 22 C 1.712244 5.992490 10.132493 5.132853 5.850346 23 C 7.481948 3.589845 1.337420 4.990099 4.985759 24 C 3.978312 7.617130 11.115703 5.177410 6.576549 25 C 7.068696 5.329444 6.576860 4.018812 2.086508 26 C 4.705983 8.707102 12.419511 6.546064 7.708882 27 C 4.969023 8.038257 11.052615 4.886126 6.641656 28 C 6.079708 9.978878 13.521092 7.463400 8.720316 29 C 6.287105 9.399068 12.272172 6.053633 7.789353 30 C 6.764804 10.295594 13.459758 7.256819 8.761280 31 C 8.190139 11.684644 14.718297 8.480242 9.995524 32 H 2.772008 2.352182 6.055208 3.300943 4.102426 33 H 3.282707 3.886761 7.436451 2.583463 2.072628 34 H 3.387923 2.295877 6.353744 3.350894 2.058493 35 H 4.374443 4.970759 6.948072 2.510091 5.175723 36 H 4.787461 3.943186 5.453865 3.084156 5.164525 37 H 3.825933 4.633451 7.067801 3.834424 5.931540 38 H 5.200572 4.596393 6.395970 0.976267 2.442348 39 H 6.451718 4.489805 4.497198 2.318147 3.865737 40 H 6.925028 2.571051 2.606561 5.835774 5.191502 41 H 8.343605 5.192482 2.594902 4.753175 5.460644 42 H 5.848561 3.374619 6.074834 4.870512 2.131696 43 H 2.448292 6.801324 11.091039 6.176851 6.673024 44 H 8.005501 6.333119 7.070921 4.614869 3.127565 45 H 4.438826 8.683295 12.657641 7.046654 7.962852 46 H 4.892591 7.415012 10.127144 3.951876 5.979622 47 H 6.782687 10.838705 14.515735 8.504360 9.630493 48 H 7.110081 9.876025 12.391718 6.205799 8.090251 6 7 8 9 10 6 N 0.000000 7 N 5.072812 0.000000 8 N 6.940230 2.254099 0.000000 9 N 7.604353 10.639912 12.636780 0.000000 10 C 3.217744 2.972540 4.483149 10.352314 0.000000 11 C 2.491190 4.450863 5.924994 10.035684 1.560337 12 C 3.555385 2.423311 3.604869 10.380189 1.545644 13 C 4.660361 3.414759 4.374849 11.797670 1.533370 14 C 3.017783 5.374521 7.003099 10.081426 2.547822 15 C 1.296631 4.883453 6.480953 8.863269 2.551358 16 C 5.511305 4.288397 4.629053 12.897886 2.575566 17 C 5.487199 3.711989 4.708106 12.192225 2.545281 18 C 1.375665 5.969223 7.734303 6.862216 4.425936 19 C 6.841577 5.211307 5.172823 14.195858 3.864704 20 C 6.822387 4.735157 5.242009 13.547025 3.840310 21 C 6.031515 2.196793 1.321494 12.226860 3.589338 22 C 2.312736 6.456866 7.925805 7.773999 4.803505 23 C 7.385291 5.374204 5.438707 14.469251 4.330206 24 C 2.450213 6.675047 8.575229 5.392867 5.530125 25 C 6.382060 1.323146 1.351902 11.680827 4.115544 26 C 3.739037 7.857650 9.650171 4.830780 6.820957 27 C 2.823187 6.465254 8.545239 4.833850 5.580647 28 C 4.872163 8.708584 10.569430 3.508803 7.915593 29 C 4.207664 7.471214 9.567465 3.511694 6.871282 30 C 5.065346 8.540703 10.536441 2.591367 7.943112 31 C 6.460390 9.668772 11.670292 1.162167 9.259470 32 H 3.327431 4.964963 6.078410 10.930332 2.143537 33 H 2.933264 2.723847 4.167109 9.396825 2.156988 34 H 4.027905 3.299636 3.917584 11.056627 2.192823 35 H 2.780317 5.274872 7.146444 9.288864 2.819906 36 H 4.054355 5.497429 6.953277 11.040907 2.762345 37 H 3.255321 6.380586 7.964584 10.132107 3.498197 38 H 3.765684 1.930766 4.058496 9.666390 1.931965 39 H 5.256048 3.571033 4.960648 11.487501 2.702496 40 H 7.574483 6.041668 5.717761 15.035872 4.728088 41 H 7.565546 5.319017 5.838995 13.959549 4.710706 42 H 6.380465 3.225883 2.149958 12.836798 3.995456 43 H 3.356148 7.313537 8.666728 7.746668 5.822780 44 H 7.088941 2.102279 2.147719 11.841889 4.951010 45 H 4.102517 8.277182 9.913685 5.632716 7.117889 46 H 2.438700 5.715788 7.875969 5.656006 4.791466 47 H 5.840028 9.661637 11.448213 3.487802 8.898005 48 H 4.837740 7.602732 9.758375 3.493152 7.195305 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529496 3.898469 3.074130 0.000000 15 C 1.504035 2.895964 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839252 4.483236 17 C 3.559971 3.641991 1.396117 3.617952 4.908801 18 C 3.670326 4.422053 5.896728 4.272905 2.218036 19 C 4.437994 4.399612 2.449868 4.856643 5.819668 20 C 4.734100 4.806556 2.440365 4.676205 6.160445 21 C 4.890739 2.532265 3.596649 6.104871 5.421446 22 C 3.911260 4.560577 6.181608 4.754339 2.436683 23 C 5.066585 5.087673 2.796963 5.185879 6.520401 24 C 4.932974 5.536312 7.029433 5.321531 3.579921 25 C 5.633358 3.472238 4.210592 6.555707 6.139634 26 C 6.163799 6.680061 8.326391 6.593972 4.726977 27 C 5.207234 5.773504 7.034728 5.363744 4.112837 28 C 7.352839 7.802216 9.426205 7.666530 5.972776 29 C 6.568494 7.038898 8.302601 6.633409 5.497892 30 C 7.532608 7.964490 9.421638 7.689354 6.300909 31 C 8.906688 9.284977 10.719494 8.994719 7.711610 32 H 1.094934 2.821458 2.624950 2.153531 2.108753 33 H 2.799011 1.093227 3.462236 4.138173 2.571660 34 H 2.758720 1.090160 2.832790 4.230014 3.102877 35 H 2.161141 4.167661 3.546117 1.090867 2.735201 36 H 2.170873 4.236718 2.702657 1.093063 3.439531 37 H 2.163939 4.698978 4.014407 1.093096 2.718685 38 H 3.217230 2.403591 2.737854 3.769073 3.739955 39 H 3.742951 3.874245 2.127766 3.615117 4.931721 40 H 5.151446 5.082648 3.426008 5.639112 6.461143 41 H 5.616613 5.716585 3.426120 5.377867 7.018626 42 H 5.077132 2.872910 3.899637 6.379133 5.602051 43 H 4.946338 5.438185 7.182976 5.796191 3.496994 44 H 6.482404 4.455074 5.010484 7.271745 6.979130 45 H 6.352357 6.865252 8.598265 6.900691 4.858531 46 H 4.548552 5.164801 6.182682 4.602047 3.699436 47 H 8.294707 8.709941 10.413191 8.642034 6.871816 48 H 7.030912 7.466432 8.549221 6.963430 6.128553 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630003 6.807181 0.000000 19 C 1.384363 2.782145 7.988791 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714425 4.289735 6.801746 4.473748 4.969030 22 C 6.646060 7.284089 1.372708 7.997419 8.548291 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901090 7.784279 1.469617 9.252405 9.152961 25 C 4.857972 4.332344 7.233975 5.526184 5.056871 26 C 9.115665 9.143698 2.510216 10.480814 10.508667 27 C 8.093076 7.557340 2.478433 9.395464 8.929862 28 C 10.307747 10.134308 3.778592 11.665632 11.512532 29 C 9.412035 8.723544 3.757901 10.697290 10.085685 30 C 10.446920 9.952369 4.270877 11.770317 11.326918 31 C 11.791066 11.168586 5.700056 13.099986 12.533403 32 H 2.737663 3.837113 4.307425 3.962273 4.801892 33 H 4.133946 4.488783 3.596648 5.466075 5.744831 34 H 2.891818 4.132062 4.747549 4.171619 5.127129 35 H 4.570472 3.837342 4.077923 5.591392 4.993586 36 H 3.384772 2.985131 5.339000 4.164540 3.833081 37 H 4.554605 4.616772 4.296721 5.514040 5.563907 38 H 4.020755 2.915575 4.908682 5.078327 4.234398 39 H 3.349589 1.084259 6.596230 3.866306 2.150505 40 H 2.152655 3.865446 8.640540 1.083350 3.409542 41 H 3.840760 2.165719 8.911891 3.398743 1.084071 42 H 3.636442 4.776065 7.073101 4.322416 5.333930 43 H 7.563842 8.323449 2.218187 8.904277 9.574156 44 H 5.746581 4.884020 7.942170 6.309430 5.514150 45 H 9.242900 9.538825 2.743592 10.610023 10.877452 46 H 7.324409 6.592458 2.662020 8.582389 7.954154 47 H 11.242280 11.166722 4.655877 12.608749 12.543519 48 H 9.749164 8.803129 4.626057 10.979859 10.132401 21 22 23 24 25 21 C 0.000000 22 C 6.856610 0.000000 23 C 5.027911 8.836931 0.000000 24 C 7.787407 2.539048 9.789189 0.000000 25 C 2.085868 7.650959 5.590514 7.917894 0.000000 26 C 8.848078 3.031419 11.092072 1.401956 9.051515 27 C 7.923665 3.772248 9.741367 1.401714 7.697054 28 C 9.877313 4.413750 12.193213 2.423511 9.866016 29 C 9.055689 4.954801 10.973662 2.423491 8.635171 30 C 9.976543 5.219107 12.145582 2.801504 9.681276 31 C 11.199314 6.624804 13.414725 4.230702 10.752667 32 H 4.928903 4.214641 4.827461 5.685282 6.023753 33 H 3.209968 3.808730 6.128322 4.610677 3.867729 34 H 2.647307 4.569321 5.117019 6.005609 4.132810 35 H 6.379162 4.855179 5.742094 4.875788 6.502384 36 H 6.126884 5.779576 4.328572 6.383517 6.555509 37 H 6.988796 4.638185 5.938281 5.353288 7.576501 38 H 3.680184 5.649358 5.132898 5.589731 3.148863 39 H 4.686697 7.264705 3.374555 7.403915 4.290615 40 H 4.977125 8.498060 2.161358 9.968089 6.266643 41 H 5.762185 9.422128 2.143135 9.827704 5.533403 42 H 1.081279 6.921029 5.115354 8.175746 3.145668 43 H 7.592573 1.080552 9.807613 2.948253 8.455351 44 H 3.131122 8.473473 6.180149 8.485027 1.081269 45 H 9.019489 2.736429 11.338942 2.163181 9.450030 46 H 7.300150 4.031006 8.831048 2.144392 6.966595 47 H 10.741920 5.077025 13.186271 3.407542 10.790451 48 H 9.367868 5.896312 11.124348 3.407547 8.717671 26 27 28 29 30 26 C 0.000000 27 C 2.413200 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424367 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807107 6.131717 8.072744 7.509999 8.386002 33 H 5.703803 4.896889 6.796894 6.133219 6.987149 34 H 7.040948 6.451415 8.255422 7.757330 8.577443 35 H 6.207869 4.664873 7.145795 5.849068 6.997468 36 H 7.674470 6.346985 8.729956 7.584133 8.696131 37 H 6.505783 5.547716 7.602112 6.796631 7.734554 38 H 6.919724 5.225794 7.767020 6.298249 7.501596 39 H 8.792641 6.997619 9.675238 8.071283 9.359619 40 H 11.137683 10.219862 12.371581 11.549132 12.566167 41 H 11.208170 9.474968 12.139390 10.552945 11.846586 42 H 9.168332 8.474667 10.279007 9.663568 10.509777 43 H 2.925930 4.318187 4.261151 5.319279 5.301290 44 H 9.617368 8.113535 10.319555 8.928811 10.008077 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872374 1.084810 3.406262 2.156616 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302534 3.269921 0.000000 34 H 9.937632 2.607890 1.781051 0.000000 35 H 8.238936 3.058901 4.231626 4.727257 0.000000 36 H 9.973942 2.502293 4.707789 4.531776 1.776983 37 H 9.043404 2.480502 4.849415 4.873000 1.774873 38 H 8.666333 4.031618 2.575997 3.457051 3.462725 39 H 10.507107 4.290946 4.522607 4.588536 3.514729 40 H 13.922612 4.492901 6.144047 4.650470 6.467533 41 H 12.990136 5.778976 6.599613 6.129392 5.550848 42 H 11.779476 4.885483 3.598456 2.547987 6.810831 43 H 6.636515 5.149126 4.649638 5.350331 5.912333 44 H 10.981536 6.956383 4.760066 5.184858 7.099867 45 H 4.581504 6.841126 5.911945 7.062788 6.674358 46 H 4.600254 5.557905 4.405785 5.942742 3.805742 47 H 2.671529 8.953389 7.688202 9.097342 8.165981 48 H 2.673887 8.037973 6.623114 8.282112 6.066540 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969680 4.804738 0.000000 39 H 3.118177 4.670084 2.432359 0.000000 40 H 4.977636 6.169031 6.054522 4.949560 0.000000 41 H 4.493119 6.262727 4.787555 2.503784 4.296846 42 H 6.390142 7.160931 4.508421 5.347939 4.604127 43 H 6.817053 5.601262 6.642721 8.325661 9.336503 44 H 7.238827 8.323602 3.674287 4.678562 7.084047 45 H 7.987625 6.718201 7.449207 9.299769 11.177806 46 H 5.511955 4.933168 4.312719 5.976728 9.459314 47 H 9.717398 8.516775 8.798551 10.733983 13.276855 48 H 7.828182 7.209753 6.383709 8.044747 11.889735 41 42 43 44 45 41 H 0.000000 42 H 6.216113 0.000000 43 H 10.467249 7.585154 0.000000 44 H 5.802061 4.162224 9.279736 0.000000 45 H 11.648119 9.216723 2.267001 10.098591 0.000000 46 H 8.453420 7.915420 4.784095 7.358634 4.293678 47 H 13.191749 11.096593 4.714172 11.250838 2.456483 48 H 10.495481 10.066026 6.340645 8.891029 4.956857 46 47 48 46 H 0.000000 47 H 4.956680 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757734 0.0628112 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735660853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 3495 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3495 3070. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 -0.000000008 -0.000000923 -0.000000770 2 9 0.000000049 -0.000000865 -0.000000384 3 9 0.000000153 0.000000134 -0.000000191 4 8 -0.000000017 0.000000359 0.000000028 5 7 -0.000000153 -0.000000549 0.000000843 6 7 0.000000224 0.000000200 -0.000000430 7 7 0.000000056 0.000000118 0.000001021 8 7 -0.000000134 -0.000000442 0.000001529 9 7 -0.000000017 0.000001134 0.000000259 10 6 0.000000123 0.000000019 0.000000024 11 6 0.000000017 -0.000000081 -0.000000438 12 6 -0.000000058 -0.000000331 0.000000381 13 6 -0.000000031 0.000000003 -0.000000362 14 6 0.000000194 0.000000094 -0.000001067 15 6 0.000000137 -0.000000507 -0.000000241 16 6 -0.000000213 -0.000000535 0.000000035 17 6 -0.000000045 0.000000467 -0.000000043 18 6 -0.000000172 -0.000000428 -0.000000519 19 6 0.000000382 -0.000000359 -0.000000063 20 6 -0.000000092 0.000000488 0.000000038 21 6 -0.000000115 -0.000000755 0.000001166 22 6 0.000000244 -0.000000715 -0.000000402 23 6 -0.000000110 0.000000134 -0.000000567 24 6 0.000000120 0.000000081 -0.000000148 25 6 -0.000000485 -0.000000044 0.000001591 26 6 0.000000150 -0.000000234 -0.000000185 27 6 -0.000000086 0.000000665 -0.000000330 28 6 -0.000000081 -0.000000026 0.000000203 29 6 -0.000000206 0.000000797 0.000000068 30 6 0.000000099 0.000000667 -0.000000156 31 6 -0.000000126 0.000000931 0.000000158 32 1 0.000000152 -0.000000382 -0.000000730 33 1 -0.000000044 -0.000000472 0.000000454 34 1 -0.000000004 -0.000000909 0.000000177 35 1 0.000000096 0.000000677 -0.000000748 36 1 0.000000151 0.000000455 -0.000000918 37 1 0.000000130 0.000000259 -0.000001248 38 1 -0.000000130 0.000000438 0.000000598 39 1 0.000000003 0.000000799 0.000000151 40 1 0.000000039 -0.000000741 -0.000000408 41 1 -0.000000059 0.000000881 -0.000000023 42 1 -0.000000127 -0.000001015 0.000000938 43 1 0.000000147 -0.000001018 -0.000000543 44 1 -0.000000239 0.000000248 0.000001762 45 1 0.000000074 -0.000000587 -0.000000477 46 1 0.000000016 0.000000701 -0.000000001 47 1 0.000000093 -0.000000082 -0.000000163 48 1 -0.000000098 0.000001250 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001762 RMS 0.000000519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000057 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 20 57 DE= -5.91D-12 DEPred=-7.12D-12 R= 8.30D-01 Trust test= 8.30D-01 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00140 0.00233 0.00303 0.00366 0.00537 Eigenvalues --- 0.00583 0.00953 0.01234 0.01499 0.01631 Eigenvalues --- 0.01811 0.01959 0.02010 0.02068 0.02078 Eigenvalues --- 0.02136 0.02144 0.02173 0.02175 0.02185 Eigenvalues --- 0.02206 0.02209 0.02212 0.02238 0.02248 Eigenvalues --- 0.02269 0.02276 0.02291 0.02386 0.02464 Eigenvalues --- 0.02500 0.02519 0.02782 0.02892 0.03908 Eigenvalues --- 0.04850 0.04922 0.05273 0.05576 0.05636 Eigenvalues --- 0.05722 0.05851 0.06026 0.06524 0.06599 Eigenvalues --- 0.07090 0.08266 0.08333 0.09380 0.12497 Eigenvalues --- 0.14702 0.15117 0.15476 0.15981 0.15997 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16015 Eigenvalues --- 0.16044 0.16071 0.16219 0.16868 0.17366 Eigenvalues --- 0.17852 0.18830 0.20745 0.22033 0.22322 Eigenvalues --- 0.22669 0.23106 0.23306 0.24006 0.24194 Eigenvalues --- 0.24555 0.24754 0.24877 0.25002 0.25086 Eigenvalues --- 0.25467 0.25573 0.25853 0.26769 0.27197 Eigenvalues --- 0.27890 0.28809 0.29364 0.31090 0.31380 Eigenvalues --- 0.32169 0.33082 0.33928 0.34465 0.34503 Eigenvalues --- 0.34528 0.34600 0.34790 0.35200 0.35328 Eigenvalues --- 0.35405 0.35428 0.35468 0.35523 0.35543 Eigenvalues --- 0.35603 0.35636 0.35869 0.35931 0.36051 Eigenvalues --- 0.36389 0.41373 0.42222 0.42515 0.42625 Eigenvalues --- 0.43033 0.44625 0.45085 0.45629 0.46476 Eigenvalues --- 0.46754 0.47376 0.47606 0.47744 0.47897 Eigenvalues --- 0.48908 0.49197 0.49758 0.51105 0.52478 Eigenvalues --- 0.53669 0.54059 0.56255 0.56940 0.61110 Eigenvalues --- 0.64212 0.67140 1.26829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.75658303D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.39640102D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -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 0.000353 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.097258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726726 2.571939 2 9 0 -3.562985 -1.071722 1.753734 3 9 0 -7.004189 -1.083831 -1.411498 4 8 0 -0.860876 0.258422 -1.269409 5 7 0 -2.103441 2.031833 0.710574 6 7 0 1.541893 -1.033030 0.241349 7 7 0 -1.798956 2.729496 -0.403099 8 7 0 -3.482879 3.731125 0.711399 9 7 0 8.620902 0.986231 -1.665589 10 6 0 -1.547673 -0.221132 -0.144937 11 6 0 -0.889169 -1.576767 0.259139 12 6 0 -1.407276 0.798720 1.007974 13 6 0 -3.027266 -0.455960 -0.471873 14 6 0 -0.801484 -2.524478 -0.938156 15 6 0 0.471840 -1.400763 0.874605 16 6 0 -3.961824 -0.867179 0.477996 17 6 0 -3.505986 -0.269886 -1.770081 18 6 0 2.641012 -0.979580 1.066900 19 6 0 -5.299325 -1.084665 0.194709 20 6 0 -4.839762 -0.476115 -2.105835 21 6 0 -3.110410 2.639883 1.357004 22 6 0 2.392180 -1.322876 2.372488 23 6 0 -5.716756 -0.880301 -1.111857 24 6 0 3.933573 -0.568407 0.501220 25 6 0 -2.655846 3.736680 -0.358005 26 6 0 5.117457 -0.612750 1.250842 27 6 0 3.990416 -0.117198 -0.824669 28 6 0 6.322809 -0.213619 0.698903 29 6 0 5.191533 0.283549 -1.386906 30 6 0 6.367418 0.238943 -0.627055 31 6 0 7.609978 0.651025 -1.200506 32 1 0 -1.538712 -2.019642 1.021265 33 1 0 -0.345893 1.022470 1.144162 34 1 0 -1.815373 0.405592 1.939293 35 1 0 -0.137768 -2.107000 -1.696565 36 1 0 -1.789400 -2.680588 -1.379107 37 1 0 -0.406965 -3.493559 -0.621780 38 1 0 -1.036868 1.216793 -1.329815 39 1 0 -2.794840 0.038097 -2.528392 40 1 0 -5.988627 -1.401948 0.967911 41 1 0 -5.200514 -0.328872 -3.117461 42 1 0 -3.527683 2.261446 2.279951 43 1 0 3.074639 -1.355141 3.209626 44 1 0 -2.674807 4.499364 -1.124227 45 1 0 5.104035 -0.970036 2.275498 46 1 0 3.073648 -0.085886 -1.403017 47 1 0 7.234566 -0.252465 1.285422 48 1 0 5.227014 0.633269 -2.413289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732540 4.675545 0.000000 4 O 4.610893 4.267325 6.289843 0.000000 5 N 5.067343 3.584760 6.182870 2.934159 0.000000 6 N 2.560374 5.324339 8.704597 3.118259 4.785605 7 N 5.929273 4.713065 6.530910 2.781491 1.348967 8 N 7.147340 4.915304 6.331676 4.781021 2.188708 9 N 9.349953 12.820844 15.763667 9.517919 11.034082 10 C 3.857820 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358261 2.388551 3.834090 12 C 3.665472 2.949880 6.381479 2.403529 1.446949 13 C 5.007368 2.370545 4.134372 2.416537 2.905297 14 C 3.915877 4.121002 6.385379 2.803174 5.017308 15 C 1.749067 4.142578 7.824176 3.020897 4.294380 16 C 5.218507 1.352190 3.587912 3.733133 3.451370 17 C 6.245475 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242580 9.959077 4.387962 5.630756 19 C 6.522255 2.333582 2.342320 4.862854 4.493591 20 C 7.387965 4.108672 2.352906 4.131669 4.659337 21 C 5.947339 3.760084 6.057406 4.198786 1.342230 22 C 1.712244 5.992489 10.132494 5.132863 5.850354 23 C 7.481951 3.589845 1.337420 4.990098 4.985763 24 C 3.978311 7.617119 11.115701 5.177405 6.576521 25 C 7.068718 5.329453 6.576873 4.018813 2.086508 26 C 4.705983 8.707103 12.419512 6.546074 7.708896 27 C 4.969021 8.038230 11.052605 4.886094 6.641566 28 C 6.079707 9.978874 13.521093 7.463405 8.720315 29 C 6.287103 9.399040 12.272162 6.053602 7.789260 30 C 6.764803 10.295577 13.459753 7.256806 8.761230 31 C 8.190137 11.684626 14.718292 8.480227 9.995467 32 H 2.772005 2.352178 6.055205 3.300942 4.102426 33 H 3.282728 3.886759 7.436452 2.583467 2.072628 34 H 3.387946 2.295874 6.353739 3.350895 2.058493 35 H 4.374430 4.970762 6.948084 2.510094 5.175725 36 H 4.787452 3.943190 5.453871 3.084148 5.164524 37 H 3.825914 4.633446 7.067801 3.834426 5.931540 38 H 5.200587 4.596395 6.395973 0.976267 2.442347 39 H 6.451725 4.489805 4.497199 2.318145 3.865736 40 H 6.925030 2.571052 2.606559 5.835774 5.191507 41 H 8.343610 5.192482 2.594902 4.753175 5.460646 42 H 5.848584 3.374635 6.074847 4.870515 2.131697 43 H 2.448293 6.801324 11.091040 6.176862 6.673033 44 H 8.005522 6.333129 7.070937 4.614868 3.127565 45 H 4.438825 8.683307 12.657645 7.046676 7.962909 46 H 4.892588 7.414974 10.127130 3.951819 5.979486 47 H 6.782687 10.838709 14.515739 8.504372 9.630516 48 H 7.110079 9.875989 12.391705 6.205754 8.090122 6 7 8 9 10 6 N 0.000000 7 N 5.072788 0.000000 8 N 6.940205 2.254099 0.000000 9 N 7.604354 10.639845 12.636694 0.000000 10 C 3.217735 2.972540 4.483153 10.352296 0.000000 11 C 2.491190 4.450861 5.924996 10.035686 1.560337 12 C 3.555365 2.423311 3.604869 10.380147 1.545644 13 C 4.660355 3.414763 4.374860 11.797656 1.533371 14 C 3.017792 5.374521 7.003105 10.081448 2.547822 15 C 1.296632 4.883450 6.480950 8.863269 2.551359 16 C 5.511298 4.288403 4.629068 12.897871 2.575567 17 C 5.487196 3.711992 4.708117 12.192218 2.545282 18 C 1.375665 5.969209 7.734284 6.862215 4.425932 19 C 6.841572 5.211313 5.172841 14.195846 3.864704 20 C 6.822386 4.735162 5.242024 13.547020 3.840311 21 C 6.031492 2.196794 1.321494 12.226787 3.589342 22 C 2.312736 6.456874 7.925809 7.773997 4.803510 23 C 7.385288 5.374210 5.438724 14.469244 4.330207 24 C 2.450213 6.675017 8.575192 5.392867 5.530116 25 C 6.382035 1.323146 1.351902 11.680745 4.115546 26 C 3.739033 7.857665 9.650183 4.830780 6.820963 27 C 2.823191 6.465153 8.545129 4.833850 5.580615 28 C 4.872161 8.708582 10.569422 3.508803 7.915594 29 C 4.207667 7.471109 9.567345 3.511695 6.871251 30 C 5.065346 8.540648 10.536372 2.591367 7.943096 31 C 6.460390 9.668709 11.670213 1.162168 9.259452 32 H 3.327432 4.964962 6.078414 10.930335 2.143536 33 H 2.933238 2.723848 4.167107 9.396778 2.156988 34 H 4.027888 3.299636 3.917584 11.056589 2.192821 35 H 2.780322 5.274874 7.146451 9.288883 2.819908 36 H 4.054361 5.497427 6.953284 11.040925 2.762342 37 H 3.255341 6.380586 7.964589 10.132149 3.498196 38 H 3.765670 1.930764 4.058496 9.666356 1.931964 39 H 5.256047 3.571034 4.960655 11.487495 2.702495 40 H 7.574479 6.041675 5.717780 15.035859 4.728089 41 H 7.565547 5.319021 5.839009 13.959548 4.710706 42 H 6.380444 3.225884 2.149958 12.836728 3.995462 43 H 3.356149 7.313547 8.666734 7.746662 5.822787 44 H 7.088916 2.102278 2.147719 11.841799 4.951012 45 H 4.102510 8.277240 9.913748 5.632717 7.117906 46 H 2.438707 5.715634 7.875809 5.656007 4.791415 47 H 5.840025 9.661662 11.448236 3.487802 8.898013 48 H 4.837744 7.602584 9.758208 3.493153 7.195263 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074133 0.000000 15 C 1.504035 2.895961 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839255 4.483234 17 C 3.559972 3.641991 1.396117 3.617957 4.908803 18 C 3.670325 4.422042 5.896726 4.272907 2.218035 19 C 4.437994 4.399612 2.449868 4.856647 5.819667 20 C 4.734102 4.806555 2.440365 4.676211 6.160447 21 C 4.890741 2.532265 3.596658 6.104877 5.421443 22 C 3.911260 4.560585 6.181612 4.754335 2.436683 23 C 5.066586 5.087673 2.796963 5.185884 6.520402 24 C 4.932974 5.536290 7.029427 5.321539 3.579920 25 C 5.633359 3.472238 4.210600 6.555710 6.139631 26 C 6.163795 6.680073 8.326395 6.593958 4.726974 27 C 5.207238 5.773436 7.034705 5.363784 4.112839 28 C 7.352836 7.802216 9.426206 7.666524 5.972773 29 C 6.568498 7.038830 8.302579 6.633448 5.497894 30 C 7.532609 7.964455 9.421627 7.689371 6.300909 31 C 8.906689 9.284938 10.719481 8.994739 7.711610 32 H 1.094934 2.821456 2.624948 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138170 2.571654 34 H 2.758717 1.090160 2.832787 4.230012 3.102874 35 H 2.161141 4.167661 3.546125 1.090867 2.735198 36 H 2.170873 4.236716 2.702658 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718687 38 H 3.217230 2.403591 2.737856 3.769073 3.739956 39 H 3.742952 3.874244 2.127765 3.615121 4.931724 40 H 5.151446 5.082649 3.426008 5.639115 6.461141 41 H 5.616615 5.716585 3.426120 5.377873 7.018629 42 H 5.077136 2.872911 3.899647 6.379141 5.602050 43 H 4.946339 5.438194 7.182980 5.796186 3.496994 44 H 6.482404 4.455074 5.010492 7.271747 6.979127 45 H 6.352348 6.865296 8.598278 6.900654 4.858524 46 H 4.548560 5.164696 6.182648 4.602116 3.699441 47 H 8.294703 8.709960 10.413198 8.642016 6.871814 48 H 7.030919 7.466339 8.549190 6.963488 6.128557 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629998 6.807181 0.000000 19 C 1.384363 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714437 4.289743 6.801729 4.473761 4.969040 22 C 6.646061 7.284094 1.372708 7.997419 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901082 7.784277 1.469617 9.252399 9.152960 25 C 4.857983 4.332352 7.233959 5.526196 5.056881 26 C 9.115667 9.143703 2.510216 10.480815 10.508671 27 C 8.093054 7.557325 2.478433 9.395446 8.929851 28 C 10.307746 10.134312 3.778591 11.665631 11.512535 29 C 9.412012 8.723529 3.757900 10.697271 10.085674 30 C 10.446908 9.952363 4.270877 11.770307 11.326914 31 C 11.791052 11.168578 5.700055 13.099975 12.533399 32 H 2.737660 3.837111 4.307424 3.962270 4.801891 33 H 4.133946 4.488785 3.596633 5.466075 5.744833 34 H 2.891814 4.132058 4.747540 4.171614 5.127124 35 H 4.570479 3.837354 4.077921 5.591400 4.993599 36 H 3.384777 2.985132 5.339001 4.164546 3.833085 37 H 4.554603 4.616774 4.296730 5.514038 5.563909 38 H 4.020757 2.915578 4.908676 5.078329 4.234401 39 H 3.349589 1.084259 6.596231 3.866306 2.150506 40 H 2.152655 3.865446 8.640536 1.083350 3.409542 41 H 3.840761 2.165719 8.911893 3.398744 1.084071 42 H 3.636456 4.776073 7.073085 4.322431 5.333940 43 H 7.563843 8.323454 2.218187 8.904278 9.574161 44 H 5.746592 4.884028 7.942153 6.309443 5.514162 45 H 9.242910 9.538836 2.743590 10.610029 10.877460 46 H 7.324376 6.592433 2.662020 8.582363 7.954136 47 H 11.242284 11.166730 4.655877 12.608752 12.543526 48 H 9.749134 8.803107 4.626057 10.979834 10.132385 21 22 23 24 25 21 C 0.000000 22 C 6.856614 0.000000 23 C 5.027923 8.836932 0.000000 24 C 7.787374 2.539047 9.789186 0.000000 25 C 2.085868 7.650965 5.590526 7.917859 0.000000 26 C 8.848090 3.031420 11.092075 1.401956 9.051529 27 C 7.923567 3.772244 9.741355 1.401714 7.696944 28 C 9.877307 4.413749 12.193214 2.423510 9.866011 29 C 9.055584 4.954797 10.973649 2.423491 8.635052 30 C 9.976483 5.219105 12.145576 2.801503 9.681211 31 C 11.199246 6.624801 13.414718 4.230702 10.752591 32 H 4.928907 4.214641 4.827459 5.685283 6.023754 33 H 3.209966 3.808736 6.128322 4.610650 3.867729 34 H 2.647307 4.569328 5.117014 6.005591 4.132810 35 H 6.379168 4.855170 5.742106 4.875792 6.502389 36 H 6.126890 5.779572 4.328578 6.383523 6.555510 37 H 6.988799 4.638179 5.938281 5.353308 7.576504 38 H 3.680184 5.649366 5.132900 5.589716 3.148862 39 H 4.686702 7.264712 3.374555 7.403913 4.290620 40 H 4.977140 8.498059 2.161358 9.968082 6.266656 41 H 5.762194 9.422133 2.143135 9.827705 5.533413 42 H 1.081279 6.921034 5.115367 8.175714 3.145668 43 H 7.592579 1.080552 9.807616 2.948251 8.455359 44 H 3.131122 8.473479 6.180162 8.484991 1.081269 45 H 9.019548 2.736432 11.338949 2.163180 9.450094 46 H 7.300006 4.031002 8.831029 2.144392 6.966431 47 H 10.741942 5.077026 13.186276 3.407542 10.790476 48 H 9.367723 5.896308 11.124330 3.407547 8.717502 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807103 6.131722 8.072742 7.510005 8.386004 33 H 5.703816 4.896806 6.796893 6.133139 6.987107 34 H 7.040961 6.451355 8.255423 7.757269 8.577411 35 H 6.207849 4.664914 7.145784 5.849108 6.997482 36 H 7.674456 6.347018 8.729949 7.584167 8.696144 37 H 6.505767 5.547786 7.602109 6.796700 7.734589 38 H 6.919736 5.225733 7.767022 6.298189 7.501567 39 H 8.792648 6.997605 9.675242 8.071269 9.359614 40 H 11.137684 10.219844 12.371579 11.549114 12.566157 41 H 11.208176 9.474962 12.139395 10.552939 11.846586 42 H 9.168344 8.474575 10.279001 9.663470 10.509721 43 H 2.925933 4.318181 4.261151 5.319271 5.301285 44 H 9.617382 8.113419 10.319550 8.928684 10.008006 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871878 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302489 3.269918 0.000000 34 H 9.937596 2.607888 1.781051 0.000000 35 H 8.238953 3.058901 4.231623 4.727256 0.000000 36 H 9.973958 2.502295 4.707785 4.531773 1.776984 37 H 9.043443 2.480500 4.849412 4.872996 1.774874 38 H 8.666300 4.031617 2.575999 3.457049 3.462729 39 H 10.507101 4.290944 4.522608 4.588531 3.514741 40 H 13.922600 4.492898 6.144047 4.650466 6.467541 41 H 12.990135 5.778975 6.599615 6.129387 5.550863 42 H 11.779411 4.885490 3.598453 2.547989 6.810839 43 H 6.636510 5.149126 4.649646 5.350341 5.912323 44 H 10.981453 6.956384 4.760065 5.184858 7.099872 45 H 4.581506 6.841116 5.911997 7.062832 6.674315 46 H 4.600254 5.557915 4.405659 5.942652 3.805820 47 H 2.671529 8.953385 7.688223 9.097361 8.165957 48 H 2.673887 8.037981 6.623007 8.282030 6.066601 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969675 4.804739 0.000000 39 H 3.118175 4.670087 2.432360 0.000000 40 H 4.977643 6.169028 6.054525 4.949560 0.000000 41 H 4.493122 6.262730 4.787558 2.503785 4.296846 42 H 6.390152 7.160936 4.508422 5.347944 4.604144 43 H 6.817049 5.601256 6.642730 8.325667 9.336502 44 H 7.238828 8.323604 3.674286 4.678567 7.084062 45 H 7.987589 6.718147 7.449241 9.299780 11.177812 46 H 5.512013 4.933278 4.312618 5.976703 9.459289 47 H 9.717379 8.516754 8.798568 10.733992 13.276858 48 H 7.828234 7.209849 6.383622 8.044726 11.889711 41 42 43 44 45 41 H 0.000000 42 H 6.216122 0.000000 43 H 10.467255 7.585160 0.000000 44 H 5.802073 4.162224 9.279743 0.000000 45 H 11.648126 9.216781 2.267013 10.098655 0.000000 46 H 8.453409 7.915288 4.784086 7.358462 4.293677 47 H 13.191757 11.096614 4.714175 11.250864 2.456485 48 H 10.495471 10.065892 6.340636 8.890846 4.956857 46 47 48 46 H 0.000000 47 H 4.956682 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757726 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1739811904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 19. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2043 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2411 908. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000168 -0.000000971 -0.000000548 2 9 0.000000096 -0.000000905 -0.000000232 3 9 0.000000061 0.000000128 -0.000000269 4 8 -0.000000034 0.000000466 0.000000243 5 7 0.000000065 -0.000000268 0.000000755 6 7 -0.000000047 -0.000000097 -0.000000340 7 7 -0.000000389 -0.000000049 0.000001180 8 7 -0.000000435 -0.000000473 0.000001527 9 7 -0.000000084 0.000001130 0.000000255 10 6 -0.000000076 -0.000000007 -0.000000076 11 6 0.000000115 -0.000000188 -0.000000595 12 6 -0.000000031 -0.000000477 0.000000432 13 6 0.000000062 -0.000000010 0.000000004 14 6 0.000000129 0.000000393 -0.000000880 15 6 0.000000116 -0.000000255 -0.000000642 16 6 0.000000101 -0.000000366 -0.000000390 17 6 -0.000000028 0.000000454 -0.000000014 18 6 0.000000173 -0.000000213 -0.000000388 19 6 -0.000000010 -0.000000408 -0.000000329 20 6 0.000000055 0.000000537 -0.000000093 21 6 -0.000000152 -0.000000735 0.000001088 22 6 0.000000070 -0.000000759 -0.000000552 23 6 -0.000000028 0.000000061 -0.000000117 24 6 0.000000014 0.000000034 -0.000000259 25 6 0.000000098 -0.000000040 0.000001472 26 6 -0.000000004 -0.000000167 -0.000000302 27 6 0.000000038 0.000000516 -0.000000029 28 6 0.000000070 0.000000167 -0.000000264 29 6 -0.000000002 0.000000806 0.000000068 30 6 -0.000000055 0.000000602 0.000000043 31 6 -0.000000144 0.000000863 0.000000237 32 1 0.000000118 -0.000000498 -0.000000697 33 1 -0.000000070 -0.000000480 0.000000410 34 1 0.000000030 -0.000000805 0.000000228 35 1 0.000000075 0.000000608 -0.000000753 36 1 0.000000129 0.000000405 -0.000000957 37 1 0.000000205 0.000000197 -0.000001298 38 1 -0.000000113 0.000000409 0.000000486 39 1 -0.000000072 0.000000803 0.000000086 40 1 0.000000097 -0.000000718 -0.000000397 41 1 -0.000000035 0.000000881 0.000000000 42 1 -0.000000089 -0.000001102 0.000000979 43 1 0.000000128 -0.000001053 -0.000000499 44 1 -0.000000321 0.000000294 0.000001808 45 1 0.000000094 -0.000000550 -0.000000387 46 1 -0.000000015 0.000000702 -0.000000047 47 1 0.000000005 -0.000000061 -0.000000171 48 1 -0.000000077 0.000001201 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001808 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000037 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 20 58 DE= 5.46D-12 DEPred=-2.10D-11 R=-2.60D-01 Trust test=-2.60D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00198 0.00220 0.00300 0.00378 0.00542 Eigenvalues --- 0.00577 0.00958 0.01248 0.01500 0.01638 Eigenvalues --- 0.01810 0.01950 0.02013 0.02067 0.02078 Eigenvalues --- 0.02136 0.02144 0.02175 0.02176 0.02184 Eigenvalues --- 0.02207 0.02209 0.02212 0.02238 0.02248 Eigenvalues --- 0.02269 0.02276 0.02291 0.02386 0.02463 Eigenvalues --- 0.02497 0.02520 0.02816 0.02898 0.03910 Eigenvalues --- 0.04861 0.04924 0.05306 0.05578 0.05637 Eigenvalues --- 0.05718 0.05865 0.06033 0.06548 0.06607 Eigenvalues --- 0.07101 0.08262 0.08315 0.09372 0.12527 Eigenvalues --- 0.14658 0.15032 0.15338 0.15980 0.15996 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16015 Eigenvalues --- 0.16027 0.16060 0.16201 0.16842 0.17291 Eigenvalues --- 0.17850 0.18819 0.20850 0.22030 0.22249 Eigenvalues --- 0.22661 0.23019 0.23291 0.24023 0.24193 Eigenvalues --- 0.24511 0.24739 0.24848 0.25004 0.25091 Eigenvalues --- 0.25288 0.25517 0.25850 0.26756 0.27212 Eigenvalues --- 0.27842 0.28814 0.29388 0.31081 0.31453 Eigenvalues --- 0.32066 0.33070 0.33862 0.34456 0.34503 Eigenvalues --- 0.34516 0.34561 0.34793 0.35159 0.35329 Eigenvalues --- 0.35405 0.35430 0.35469 0.35517 0.35550 Eigenvalues --- 0.35605 0.35629 0.35862 0.35921 0.36058 Eigenvalues --- 0.36336 0.41276 0.42149 0.42520 0.42612 Eigenvalues --- 0.43038 0.44411 0.45092 0.45632 0.46387 Eigenvalues --- 0.46730 0.46877 0.47519 0.47720 0.47802 Eigenvalues --- 0.48853 0.49069 0.49799 0.51118 0.52485 Eigenvalues --- 0.53667 0.54037 0.56258 0.56954 0.61162 Eigenvalues --- 0.64056 0.67110 1.26831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.98272369D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98130490D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55473 R15 2.19618 0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 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-0.00000 -0.00000 -3.13561 D102 0.01473 -0.00000 0.00000 -0.00001 -0.00001 0.01473 D103 0.00512 0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 -0.00001 -0.00001 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13048 -0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14036 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.822404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726679 2.571945 2 9 0 -3.562992 -1.071743 1.753722 3 9 0 -7.004174 -1.083848 -1.411535 4 8 0 -0.860874 0.258459 -1.269386 5 7 0 -2.103471 2.031834 0.710607 6 7 0 1.541902 -1.033023 0.241346 7 7 0 -1.798986 2.729514 -0.403054 8 7 0 -3.482938 3.731103 0.711436 9 7 0 8.620929 0.986146 -1.665622 10 6 0 -1.547675 -0.221114 -0.144926 11 6 0 -0.889162 -1.576750 0.259136 12 6 0 -1.407294 0.798725 1.007998 13 6 0 -3.027263 -0.455951 -0.471874 14 6 0 -0.801470 -2.524447 -0.938169 15 6 0 0.471846 -1.400742 0.874603 16 6 0 -3.961824 -0.867189 0.477983 17 6 0 -3.505976 -0.269867 -1.770084 18 6 0 2.641019 -0.979563 1.066900 19 6 0 -5.299322 -1.084685 0.194684 20 6 0 -4.839748 -0.476105 -2.105849 21 6 0 -3.110459 2.639859 1.357032 22 6 0 2.392181 -1.322838 2.372491 23 6 0 -5.716745 -0.880310 -1.111882 24 6 0 3.933584 -0.568408 0.501215 25 6 0 -2.655892 3.736685 -0.357957 26 6 0 5.117458 -0.612696 1.250855 27 6 0 3.990441 -0.117273 -0.824699 28 6 0 6.322814 -0.213587 0.698910 29 6 0 5.191562 0.283452 -1.386942 30 6 0 6.367437 0.238899 -0.627074 31 6 0 7.610001 0.650958 -1.200533 32 1 0 -1.538702 -2.019638 1.021257 33 1 0 -0.345914 1.022486 1.144192 34 1 0 -1.815390 0.405585 1.939312 35 1 0 -0.137763 -2.106954 -1.696577 36 1 0 -1.789386 -2.680566 -1.379117 37 1 0 -0.406936 -3.493526 -0.621804 38 1 0 -1.036876 1.216829 -1.329785 39 1 0 -2.794828 0.038131 -2.528387 40 1 0 -5.988625 -1.401982 0.967879 41 1 0 -5.200494 -0.328854 -3.117476 42 1 0 -3.527736 2.261402 2.279969 43 1 0 3.074638 -1.355097 3.209632 44 1 0 -2.674857 4.499378 -1.124171 45 1 0 5.104026 -0.969918 2.275533 46 1 0 3.073680 -0.086001 -1.403060 47 1 0 7.234563 -0.252390 1.285443 48 1 0 5.227053 0.633114 -2.413345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732542 4.675546 0.000000 4 O 4.610875 4.267325 6.289844 0.000000 5 N 5.067316 3.584756 6.182868 2.934158 0.000000 6 N 2.560374 5.324352 8.704597 3.118264 4.785635 7 N 5.929245 4.713062 6.530908 2.781493 1.348966 8 N 7.147314 4.915292 6.331656 4.781018 2.188708 9 N 9.349955 12.820871 15.763670 9.517936 11.034160 10 C 3.857806 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104542 6.358260 2.388550 3.834091 12 C 3.665447 2.949879 6.381480 2.403527 1.446949 13 C 5.007361 2.370544 4.134373 2.416537 2.905293 14 C 3.915891 4.120998 6.385369 2.803176 5.017307 15 C 1.749068 4.142584 7.824176 3.020891 4.294384 16 C 5.218506 1.352190 3.587912 3.733132 3.451366 17 C 6.245468 3.614341 3.609503 2.743427 3.663151 18 C 2.536988 6.242593 9.959079 4.387959 5.630776 19 C 6.522256 2.333582 2.342320 4.862855 4.493587 20 C 7.387960 4.108671 2.352906 4.131669 4.659334 21 C 5.947314 3.760072 6.057390 4.198782 1.342230 22 C 1.712244 5.992496 10.132495 5.132849 5.850348 23 C 7.481950 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617136 11.115703 5.177409 6.576560 25 C 7.068690 5.329446 6.576863 4.018812 2.086508 26 C 4.705983 8.707113 12.419512 6.546066 7.708906 27 C 4.969022 8.038259 11.052611 4.886121 6.641655 28 C 6.079708 9.978889 13.521093 7.463404 8.720341 29 C 6.287105 9.399071 12.272167 6.053629 7.789356 30 C 6.764804 10.295601 13.459756 7.256820 8.761295 31 C 8.190139 11.684652 14.718295 8.480243 9.995540 32 H 2.772009 2.352181 6.055210 3.300943 4.102425 33 H 3.282700 3.886761 7.436452 2.583463 2.072628 34 H 3.387922 2.295878 6.353744 3.350894 2.058493 35 H 4.374446 4.970756 6.948064 2.510091 5.175723 36 H 4.787463 3.943180 5.453859 3.084160 5.164525 37 H 3.825938 4.633449 7.067798 3.834425 5.931540 38 H 5.200565 4.596394 6.395971 0.976267 2.442347 39 H 6.451716 4.489805 4.497198 2.318147 3.865735 40 H 6.925033 2.571051 2.606561 5.835773 5.191503 41 H 8.343605 5.192482 2.594902 4.753175 5.460643 42 H 5.848561 3.374617 6.074827 4.870510 2.131696 43 H 2.448292 6.801330 11.091042 6.176845 6.673023 44 H 8.005494 6.333122 7.070925 4.614869 3.127565 45 H 4.438826 8.683309 12.657644 7.046658 7.962884 46 H 4.892590 7.415010 10.127138 3.951865 5.979608 47 H 6.782687 10.838718 14.515738 8.504365 9.630524 48 H 7.110080 9.876025 12.391711 6.205793 8.090247 6 7 8 9 10 6 N 0.000000 7 N 5.072817 0.000000 8 N 6.940238 2.254099 0.000000 9 N 7.604353 10.639926 12.636803 0.000000 10 C 3.217746 2.972540 4.483148 10.352319 0.000000 11 C 2.491190 4.450863 5.924993 10.035684 1.560338 12 C 3.555392 2.423311 3.604869 10.380203 1.545644 13 C 4.660361 3.414761 4.374846 11.797671 1.533370 14 C 3.017779 5.374522 7.003097 10.081421 2.547822 15 C 1.296631 4.883452 6.480954 8.863269 2.551358 16 C 5.511306 4.288400 4.629052 12.897890 2.575566 17 C 5.487197 3.711990 4.708102 12.192223 2.545281 18 C 1.375665 5.969226 7.734311 6.862216 4.425938 19 C 6.841578 5.211310 5.172822 14.195860 3.864704 20 C 6.822385 4.735160 5.242006 13.547021 3.840310 21 C 6.031524 2.196793 1.321494 12.226882 3.589336 22 C 2.312736 6.456864 7.925809 7.773999 4.803504 23 C 7.385290 5.374208 5.438705 14.469250 4.330206 24 C 2.450213 6.675054 8.575243 5.392867 5.530128 25 C 6.382065 1.323145 1.351902 11.680845 4.115544 26 C 3.739036 7.857670 9.650201 4.830780 6.820964 27 C 2.823188 6.465249 8.545238 4.833850 5.580645 28 C 4.872162 8.708605 10.569461 3.508803 7.915600 29 C 4.207665 7.471212 9.567468 3.511694 6.871282 30 C 5.065346 8.540715 10.536460 2.591367 7.943116 31 C 6.460390 9.668785 11.670313 1.162167 9.259474 32 H 3.327430 4.964963 6.078409 10.930332 2.143537 33 H 2.933274 2.723845 4.167110 9.396842 2.156988 34 H 4.027914 3.299636 3.917584 11.056643 2.192823 35 H 2.780314 5.274873 7.146441 9.288859 2.819905 36 H 4.054353 5.497432 6.953275 11.040902 2.762346 37 H 3.255315 6.380587 7.964583 10.132096 3.498197 38 H 3.765685 1.930766 4.058495 9.666395 1.931965 39 H 5.256046 3.571034 4.960644 11.487498 2.702496 40 H 7.574485 6.041672 5.717761 15.035875 4.728088 41 H 7.565544 5.319019 5.838991 13.959543 4.710706 42 H 6.380475 3.225883 2.149958 12.836823 3.995453 43 H 3.356148 7.313532 8.666730 7.746667 5.822779 44 H 7.088946 2.102279 2.147719 11.841906 4.951010 45 H 4.102515 8.277210 9.913725 5.632717 7.117897 46 H 2.438702 5.715768 7.875952 5.656006 4.791459 47 H 5.840027 9.661665 11.448254 3.487803 8.898013 48 H 4.837741 7.602723 9.758368 3.493152 7.195303 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529496 3.898469 3.074127 0.000000 15 C 1.504035 2.895966 3.866445 2.483986 0.000000 16 C 3.161111 3.095450 1.394543 3.839248 4.483237 17 C 3.559971 3.641991 1.396117 3.617951 4.908800 18 C 3.670325 4.422060 5.896729 4.272903 2.218035 19 C 4.437994 4.399613 2.449869 4.856638 5.819670 20 C 4.734100 4.806555 2.440365 4.676202 6.160444 21 C 4.890738 2.532265 3.596645 6.104869 5.421448 22 C 3.911260 4.560579 6.181608 4.754339 2.436683 23 C 5.066585 5.087674 2.796964 5.185874 6.520401 24 C 4.932974 5.536322 7.029434 5.321527 3.579920 25 C 5.633358 3.472238 4.210592 6.555707 6.139634 26 C 6.163797 6.680081 8.326395 6.593962 4.726976 27 C 5.207234 5.773506 7.034725 5.363746 4.112837 28 C 7.352837 7.802236 9.426209 7.666520 5.972775 29 C 6.568495 7.038902 8.302599 6.633410 5.497892 30 C 7.532608 7.964503 9.421640 7.689349 6.300909 31 C 8.906688 9.284991 10.719495 8.994714 7.711610 32 H 1.094934 2.821456 2.624952 2.153531 2.108754 33 H 2.799012 1.093227 3.462236 4.138175 2.571661 34 H 2.758721 1.090160 2.832790 4.230014 3.102881 35 H 2.161141 4.167662 3.546113 1.090867 2.735201 36 H 2.170873 4.236718 2.702655 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718684 38 H 3.217230 2.403591 2.737854 3.769074 3.739953 39 H 3.742952 3.874245 2.127766 3.615117 4.931719 40 H 5.151445 5.082649 3.426008 5.639106 6.461144 41 H 5.616613 5.716585 3.426120 5.377864 7.018624 42 H 5.077130 2.872910 3.899632 6.379129 5.602054 43 H 4.946338 5.438185 7.182976 5.796192 3.496994 44 H 6.482404 4.455074 5.010486 7.271745 6.979129 45 H 6.352354 6.865277 8.598271 6.900676 4.858529 46 H 4.548554 5.164791 6.182676 4.602058 3.699438 47 H 8.294705 8.709966 10.413197 8.642021 6.871815 48 H 7.030913 7.466430 8.549217 6.963435 6.128554 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630006 6.807179 0.000000 19 C 1.384364 2.782145 7.988793 0.000000 20 C 2.756789 1.390762 8.141356 2.423641 0.000000 21 C 3.714423 4.289731 6.801756 4.473746 4.969026 22 C 6.646063 7.284088 1.372708 7.997423 8.548291 23 C 2.368036 2.386079 8.637660 1.386769 1.385813 24 C 7.901093 7.784278 1.469616 9.252408 9.152958 25 C 4.857974 4.332343 7.233980 5.526187 5.056871 26 C 9.115671 9.143699 2.510216 10.480819 10.508666 27 C 8.093075 7.557335 2.478432 9.395462 8.929856 28 C 10.307754 10.134309 3.778592 11.665637 11.512531 29 C 9.412034 8.723539 3.757900 10.697288 10.085679 30 C 10.446924 9.952367 4.270877 11.770320 11.326915 31 C 11.791070 11.168584 5.700056 13.099989 12.533400 32 H 2.737664 3.837115 4.307424 3.962274 4.801895 33 H 4.133946 4.488783 3.596657 5.466076 5.744831 34 H 2.891819 4.132062 4.747559 4.171620 5.127129 35 H 4.570467 3.837336 4.077921 5.591385 4.993579 36 H 3.384766 2.985131 5.338998 4.164533 3.833079 37 H 4.554603 4.616771 4.296716 5.514037 5.563905 38 H 4.020756 2.915576 4.908680 5.078328 4.234399 39 H 3.349589 1.084259 6.596228 3.866306 2.150505 40 H 2.152655 3.865446 8.640544 1.083350 3.409542 41 H 3.840760 2.165719 8.911888 3.398743 1.084071 42 H 3.636437 4.776058 7.073113 4.322410 5.333922 43 H 7.563845 8.323447 2.218187 8.904282 9.574156 44 H 5.746584 4.884020 7.942173 6.309434 5.514152 45 H 9.242909 9.538827 2.743591 10.610030 10.877454 46 H 7.324404 6.592449 2.662020 8.582384 7.954145 47 H 11.242288 11.166724 4.655877 12.608756 12.543520 48 H 9.749162 8.803122 4.626057 10.979855 10.132394 21 22 23 24 25 21 C 0.000000 22 C 6.856615 0.000000 23 C 5.027908 8.836932 0.000000 24 C 7.787422 2.539048 9.789189 0.000000 25 C 2.085868 7.650958 5.590516 7.917903 0.000000 26 C 8.848107 3.031420 11.092074 1.401956 9.051539 27 C 7.923667 3.772246 9.741363 1.401714 7.697049 28 C 9.877343 4.413750 12.193215 2.423510 9.866041 29 C 9.055694 4.954800 10.973658 2.423491 8.635170 30 C 9.976562 5.219107 12.145581 2.801504 9.681291 31 C 11.199336 6.624803 13.414724 4.230702 10.752683 32 H 4.928902 4.214642 4.827463 5.685281 6.023752 33 H 3.209969 3.808730 6.128322 4.610690 3.867729 34 H 2.647307 4.569326 5.117019 6.005621 4.132810 35 H 6.379159 4.855180 5.742087 4.875785 6.502383 36 H 6.126881 5.779576 4.328566 6.383514 6.555510 37 H 6.988794 4.638184 5.938278 5.353280 7.576501 38 H 3.680183 5.649353 5.132899 5.589732 3.148863 39 H 4.686693 7.264703 3.374555 7.403911 4.290614 40 H 4.977124 8.498065 2.161358 9.968092 6.266646 41 H 5.762181 9.422126 2.143135 9.827700 5.533403 42 H 1.081279 6.921037 5.115347 8.175763 3.145668 43 H 7.592577 1.080552 9.807616 2.948252 8.455348 44 H 3.131122 8.473471 6.180152 8.485035 1.081269 45 H 9.019528 2.736431 11.338946 2.163181 9.450064 46 H 7.300136 4.031004 8.831041 2.144392 6.966574 47 H 10.741959 5.077026 13.186274 3.407542 10.790485 48 H 9.367864 5.896310 11.124342 3.407547 8.717660 26 27 28 29 30 26 C 0.000000 27 C 2.413200 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424367 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807104 6.131718 8.072742 7.510000 8.386002 33 H 5.703826 4.896892 6.796917 6.133225 6.987165 34 H 7.040970 6.451419 8.255443 7.757336 8.577458 35 H 6.207859 4.664876 7.145786 5.849070 6.997464 36 H 7.674460 6.346988 8.729947 7.584135 8.696126 37 H 6.505765 5.547718 7.602094 6.796630 7.734544 38 H 6.919732 5.225787 7.767028 6.298245 7.501600 39 H 8.792640 6.997612 9.675237 8.071277 9.359616 40 H 11.137690 10.219861 12.371587 11.549132 12.566171 41 H 11.208168 9.474961 12.139387 10.552938 11.846581 42 H 9.168364 8.474671 10.279040 9.663575 10.509799 43 H 2.925932 4.318185 4.261152 5.319276 5.301289 44 H 9.617391 8.113528 10.319580 8.928808 10.008090 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872374 1.084810 3.406262 2.156616 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302551 3.269919 0.000000 34 H 9.937647 2.607889 1.781051 0.000000 35 H 8.238931 3.058901 4.231629 4.727258 0.000000 36 H 9.973937 2.502292 4.707791 4.531774 1.776983 37 H 9.043393 2.480503 4.849416 4.873000 1.774873 38 H 8.666337 4.031618 2.575997 3.457051 3.462726 39 H 10.507104 4.290949 4.522607 4.588535 3.514725 40 H 13.922615 4.492901 6.144048 4.650470 6.467526 41 H 12.990131 5.778978 6.599613 6.129392 5.550841 42 H 11.779500 4.885480 3.598458 2.547987 6.810828 43 H 6.636514 5.149126 4.649636 5.350335 5.912334 44 H 10.981551 6.956384 4.760065 5.184858 7.099867 45 H 4.581505 6.841122 5.911975 7.062816 6.674344 46 H 4.600254 5.557908 4.405776 5.942736 3.805755 47 H 2.671529 8.953387 7.688230 9.097369 8.165969 48 H 2.673887 8.037974 6.623114 8.282113 6.066546 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969684 4.804738 0.000000 39 H 3.118181 4.670085 2.432359 0.000000 40 H 4.977628 6.169028 6.054523 4.949560 0.000000 41 H 4.493117 6.262725 4.787556 2.503784 4.296846 42 H 6.390135 7.160928 4.508420 5.347932 4.604122 43 H 6.817053 5.601263 6.642714 8.325658 9.336508 44 H 7.238829 8.323602 3.674287 4.678561 7.084051 45 H 7.987610 6.718175 7.449218 9.299769 11.177815 46 H 5.511965 4.933182 4.312702 5.976718 9.459309 47 H 9.717385 8.516752 8.798563 10.733983 13.276864 48 H 7.828188 7.209758 6.383701 8.044739 11.889732 41 42 43 44 45 41 H 0.000000 42 H 6.216105 0.000000 43 H 10.467248 7.585162 0.000000 44 H 5.802063 4.162224 9.279731 0.000000 45 H 11.648118 9.216766 2.267006 10.098623 0.000000 46 H 8.453411 7.915409 4.784092 7.358610 4.293677 47 H 13.191747 11.096635 4.714174 11.250872 2.456484 48 H 10.495472 10.066025 6.340642 8.891015 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757734 0.0628111 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1734004507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3184 2909. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3153 597. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 -0.000000021 -0.000000927 -0.000000878 2 9 0.000000020 -0.000000837 -0.000000506 3 9 0.000000118 0.000000126 -0.000000182 4 8 0.000000012 0.000000347 -0.000000033 5 7 -0.000000153 -0.000000600 0.000000944 6 7 0.000000342 0.000000243 -0.000000464 7 7 0.000000114 0.000000105 0.000000942 8 7 -0.000000034 -0.000000459 0.000001421 9 7 -0.000000003 0.000001140 0.000000266 10 6 0.000000113 -0.000000072 0.000000077 11 6 -0.000000068 0.000000013 -0.000000412 12 6 -0.000000111 -0.000000298 0.000000368 13 6 -0.000000084 0.000000022 -0.000000475 14 6 0.000000207 0.000000011 -0.000001102 15 6 0.000000100 -0.000000591 -0.000000090 16 6 -0.000000268 -0.000000592 0.000000216 17 6 0.000000022 0.000000463 0.000000026 18 6 -0.000000308 -0.000000453 -0.000000507 19 6 0.000000534 -0.000000340 0.000000040 20 6 -0.000000165 0.000000473 0.000000039 21 6 -0.000000081 -0.000000790 0.000001178 22 6 0.000000330 -0.000000727 -0.000000372 23 6 -0.000000090 0.000000167 -0.000000676 24 6 0.000000129 0.000000079 -0.000000126 25 6 -0.000000666 0.000000071 0.000001700 26 6 0.000000272 -0.000000243 -0.000000183 27 6 -0.000000064 0.000000728 -0.000000432 28 6 -0.000000090 -0.000000013 0.000000171 29 6 -0.000000106 0.000000790 0.000000126 30 6 0.000000135 0.000000673 -0.000000188 31 6 -0.000000302 0.000000892 0.000000217 32 1 0.000000169 -0.000000365 -0.000000751 33 1 -0.000000031 -0.000000457 0.000000459 34 1 -0.000000008 -0.000000921 0.000000165 35 1 0.000000111 0.000000700 -0.000000755 36 1 0.000000149 0.000000464 -0.000000912 37 1 0.000000118 0.000000271 -0.000001236 38 1 -0.000000144 0.000000472 0.000000598 39 1 0.000000022 0.000000795 0.000000142 40 1 0.000000015 -0.000000743 -0.000000418 41 1 -0.000000065 0.000000885 -0.000000042 42 1 -0.000000124 -0.000000982 0.000000942 43 1 0.000000146 -0.000001008 -0.000000549 44 1 -0.000000212 0.000000208 0.000001766 45 1 0.000000060 -0.000000578 -0.000000469 46 1 0.000000014 0.000000688 -0.000000004 47 1 0.000000063 -0.000000071 -0.000000174 48 1 -0.000000114 0.000001245 0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001766 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000074 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 20 59 DE= -2.18D-11 DEPred=-1.82D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00143 0.00269 0.00301 0.00370 0.00540 Eigenvalues --- 0.00587 0.00954 0.01249 0.01500 0.01631 Eigenvalues --- 0.01811 0.01963 0.02012 0.02067 0.02079 Eigenvalues --- 0.02136 0.02144 0.02173 0.02175 0.02185 Eigenvalues --- 0.02206 0.02209 0.02212 0.02238 0.02248 Eigenvalues --- 0.02268 0.02276 0.02291 0.02385 0.02464 Eigenvalues --- 0.02500 0.02519 0.02795 0.02899 0.03908 Eigenvalues --- 0.04848 0.04924 0.05259 0.05576 0.05636 Eigenvalues --- 0.05721 0.05849 0.06030 0.06544 0.06593 Eigenvalues --- 0.07088 0.08273 0.08334 0.09387 0.12498 Eigenvalues --- 0.14699 0.15111 0.15487 0.15981 0.15997 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16015 Eigenvalues --- 0.16039 0.16067 0.16218 0.16870 0.17351 Eigenvalues --- 0.17843 0.18829 0.20723 0.22032 0.22327 Eigenvalues --- 0.22668 0.23131 0.23306 0.24009 0.24189 Eigenvalues --- 0.24557 0.24734 0.24878 0.25003 0.25085 Eigenvalues --- 0.25487 0.25572 0.25853 0.26786 0.27242 Eigenvalues --- 0.27940 0.28803 0.29368 0.31120 0.31395 Eigenvalues --- 0.32180 0.33091 0.33905 0.34464 0.34503 Eigenvalues --- 0.34541 0.34587 0.34791 0.35219 0.35327 Eigenvalues --- 0.35405 0.35429 0.35465 0.35524 0.35543 Eigenvalues --- 0.35606 0.35643 0.35872 0.35928 0.36058 Eigenvalues --- 0.36364 0.41376 0.42261 0.42517 0.42584 Eigenvalues --- 0.43047 0.44678 0.45073 0.45638 0.46440 Eigenvalues --- 0.46754 0.47316 0.47555 0.47736 0.47829 Eigenvalues --- 0.48937 0.49164 0.49862 0.51133 0.52441 Eigenvalues --- 0.53689 0.54034 0.56259 0.56962 0.61137 Eigenvalues --- 0.64189 0.67075 1.26813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-6.09007015D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52410 0.47590 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 -0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 -0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 -0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 -0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 -0.00000 0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 -0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55473 -0.00000 -0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 -0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 -0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 -0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 0.00000 2.06590 R23 2.06010 -0.00000 -0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 -0.00000 -0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 -0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 -0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 -0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 -0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 -0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 -0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 -0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 -0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 -0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 -0.00000 0.00000 -0.00000 2.09652 A4 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 -0.00000 0.00000 2.27579 A6 1.95767 -0.00000 -0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 -0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 -0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 -0.00000 0.00000 0.00000 1.92595 A15 1.93886 -0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 -0.00000 -0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 -0.00000 -0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 -0.00000 -0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94474 -0.00000 -0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 -0.00000 -0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 -0.00000 -0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 -0.00000 -0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 -0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 -0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 -0.00000 -0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 -0.00000 -0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 -0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 -0.00000 -0.00000 -0.00000 2.05251 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 -0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 -0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 -0.00000 -0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92863 -0.00000 -0.00000 0.00000 -0.00000 1.92863 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0.00000 0.00000 -0.00007 D117 -0.00106 -0.00000 -0.00000 0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D119 3.13648 -0.00000 -0.00000 0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 -0.00000 0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14084 -0.00000 0.00000 -0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.774023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726716 2.571938 2 9 0 -3.562987 -1.071729 1.753729 3 9 0 -7.004185 -1.083832 -1.411509 4 8 0 -0.860875 0.258434 -1.269402 5 7 0 -2.103448 2.031832 0.710588 6 7 0 1.541896 -1.033029 0.241346 7 7 0 -1.798965 2.729501 -0.403082 8 7 0 -3.482896 3.731116 0.711417 9 7 0 8.620910 0.986206 -1.665598 10 6 0 -1.547674 -0.221127 -0.144934 11 6 0 -0.889167 -1.576763 0.259136 12 6 0 -1.407280 0.798720 1.007982 13 6 0 -3.027265 -0.455956 -0.471874 14 6 0 -0.801481 -2.524468 -0.938164 15 6 0 0.471842 -1.400760 0.874602 16 6 0 -3.961824 -0.867181 0.477992 17 6 0 -3.505983 -0.269878 -1.770082 18 6 0 2.641013 -0.979576 1.066899 19 6 0 -5.299324 -1.084669 0.194701 20 6 0 -4.839758 -0.476108 -2.105840 21 6 0 -3.110422 2.639873 1.357017 22 6 0 2.392180 -1.322868 2.372487 23 6 0 -5.716753 -0.880300 -1.111865 24 6 0 3.933576 -0.568408 0.501218 25 6 0 -2.655860 3.736681 -0.357985 26 6 0 5.117454 -0.612717 1.250851 27 6 0 3.990426 -0.117236 -0.824684 28 6 0 6.322807 -0.213593 0.698911 29 6 0 5.191544 0.283503 -1.386922 30 6 0 6.367423 0.238930 -0.627061 31 6 0 7.609984 0.651006 -1.200514 32 1 0 -1.538710 -2.019642 1.021259 33 1 0 -0.345897 1.022472 1.144171 34 1 0 -1.815375 0.405587 1.939300 35 1 0 -0.137767 -2.106986 -1.696572 36 1 0 -1.789397 -2.680580 -1.379114 37 1 0 -0.406958 -3.493550 -0.621792 38 1 0 -1.036871 1.216805 -1.329806 39 1 0 -2.794836 0.038110 -2.528390 40 1 0 -5.988627 -1.401956 0.967901 41 1 0 -5.200509 -0.328861 -3.117466 42 1 0 -3.527696 2.261429 2.279962 43 1 0 3.074638 -1.355132 3.209626 44 1 0 -2.674823 4.499368 -1.124204 45 1 0 5.104026 -0.969970 2.275519 46 1 0 3.073662 -0.085949 -1.403040 47 1 0 7.234559 -0.252412 1.285439 48 1 0 5.227031 0.633193 -2.413316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732541 4.675546 0.000000 4 O 4.610888 4.267325 6.289843 0.000000 5 N 5.067334 3.584758 6.182870 2.934159 0.000000 6 N 2.560374 5.324343 8.704597 3.118260 4.785613 7 N 5.929264 4.713063 6.530907 2.781492 1.348967 8 N 7.147331 4.915297 6.331667 4.781021 2.188708 9 N 9.349953 12.820852 15.763667 9.517924 11.034104 10 C 3.857816 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104542 6.358261 2.388551 3.834090 12 C 3.665464 2.949880 6.381480 2.403528 1.446949 13 C 5.007366 2.370545 4.134372 2.416537 2.905296 14 C 3.915881 4.121002 6.385376 2.803175 5.017307 15 C 1.749067 4.142580 7.824176 3.020896 4.294381 16 C 5.218507 1.352190 3.587912 3.733132 3.451368 17 C 6.245473 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242584 9.959078 4.387960 5.630760 19 C 6.522255 2.333582 2.342320 4.862854 4.493589 20 C 7.387963 4.108671 2.352906 4.131669 4.659337 21 C 5.947330 3.760078 6.057401 4.198785 1.342230 22 C 1.712244 5.992490 10.132494 5.132859 5.850350 23 C 7.481951 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617124 11.115701 5.177405 6.576530 25 C 7.068709 5.329449 6.576868 4.018813 2.086508 26 C 4.705983 8.707103 12.419511 6.546068 7.708888 27 C 4.969022 8.038241 11.052608 4.886105 6.641600 28 C 6.079707 9.978876 13.521092 7.463401 8.720313 29 C 6.287104 9.399051 12.272165 6.053613 7.789295 30 C 6.764803 10.295584 13.459754 7.256810 8.761248 31 C 8.190137 11.684633 14.718292 8.480231 9.995487 32 H 2.772006 2.352180 6.055207 3.300942 4.102425 33 H 3.282720 3.886760 7.436452 2.583465 2.072628 34 H 3.387937 2.295876 6.353742 3.350894 2.058493 35 H 4.374435 4.970761 6.948079 2.510093 5.175725 36 H 4.787456 3.943188 5.453868 3.084151 5.164524 37 H 3.825922 4.633448 7.067800 3.834426 5.931540 38 H 5.200581 4.596394 6.395971 0.976267 2.442347 39 H 6.451722 4.489805 4.497199 2.318145 3.865737 40 H 6.925031 2.571052 2.606560 5.835774 5.191505 41 H 8.343609 5.192482 2.594902 4.753175 5.460646 42 H 5.848575 3.374627 6.074842 4.870514 2.131697 43 H 2.448293 6.801325 11.091040 6.176856 6.673028 44 H 8.005513 6.333124 7.070930 4.614869 3.127565 45 H 4.438825 8.683302 12.657643 7.046665 7.962884 46 H 4.892590 7.414990 10.127134 3.951841 5.979540 47 H 6.782687 10.838707 14.515737 8.504365 9.630504 48 H 7.110079 9.876003 12.391708 6.205770 8.090172 6 7 8 9 10 6 N 0.000000 7 N 5.072797 0.000000 8 N 6.940215 2.254099 0.000000 9 N 7.604354 10.639869 12.636726 0.000000 10 C 3.217738 2.972540 4.483151 10.352302 0.000000 11 C 2.491190 4.450862 5.924995 10.035685 1.560337 12 C 3.555372 2.423311 3.604869 10.380162 1.545644 13 C 4.660357 3.414761 4.374854 11.797660 1.533370 14 C 3.017788 5.374521 7.003102 10.081440 2.547822 15 C 1.296632 4.883451 6.480951 8.863269 2.551359 16 C 5.511301 4.288400 4.629060 12.897876 2.575567 17 C 5.487197 3.711991 4.708112 12.192219 2.545282 18 C 1.375665 5.969213 7.734291 6.862215 4.425933 19 C 6.841574 5.211310 5.172832 14.195850 3.864704 20 C 6.822386 4.735160 5.242017 13.547020 3.840310 21 C 6.031500 2.196793 1.321494 12.226814 3.589340 22 C 2.312736 6.456870 7.925807 7.773997 4.803508 23 C 7.385289 5.374208 5.438716 14.469245 4.330207 24 C 2.450213 6.675027 8.575206 5.392867 5.530119 25 C 6.382044 1.323146 1.351902 11.680775 4.115545 26 C 3.739035 7.857657 9.650176 4.830780 6.820960 27 C 2.823189 6.465192 8.545172 4.833850 5.580627 28 C 4.872162 8.708580 10.569423 3.508802 7.915592 29 C 4.207666 7.471149 9.567391 3.511695 6.871262 30 C 5.065346 8.540668 10.536398 2.591367 7.943101 31 C 6.460390 9.668731 11.670242 1.162168 9.259458 32 H 3.327431 4.964962 6.078411 10.930334 2.143536 33 H 2.933247 2.723847 4.167108 9.396794 2.156988 34 H 4.027894 3.299636 3.917584 11.056603 2.192822 35 H 2.780319 5.274874 7.146449 9.288876 2.819908 36 H 4.054359 5.497428 6.953280 11.040918 2.762343 37 H 3.255334 6.380586 7.964586 10.132134 3.498196 38 H 3.765675 1.930765 4.058496 9.666368 1.931964 39 H 5.256046 3.571034 4.960652 11.487495 2.702495 40 H 7.574481 6.041672 5.717771 15.035864 4.728089 41 H 7.565546 5.319019 5.839003 13.959546 4.710706 42 H 6.380452 3.225883 2.149958 12.836754 3.995459 43 H 3.356149 7.313542 8.666731 7.746664 5.822784 44 H 7.088926 2.102278 2.147719 11.841832 4.951011 45 H 4.102513 8.277214 9.913721 5.632716 7.117898 46 H 2.438704 5.715695 7.875873 5.656006 4.791435 47 H 5.840026 9.661649 11.448224 3.487802 8.898009 48 H 4.837743 7.602642 9.758274 3.493153 7.195279 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074131 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839253 4.483235 17 C 3.559972 3.641991 1.396117 3.617955 4.908802 18 C 3.670325 4.422045 5.896726 4.272907 2.218035 19 C 4.437994 4.399613 2.449868 4.856645 5.819668 20 C 4.734101 4.806556 2.440365 4.676209 6.160447 21 C 4.890740 2.532265 3.596653 6.104874 5.421444 22 C 3.911260 4.560581 6.181610 4.754337 2.436683 23 C 5.066586 5.087674 2.796963 5.185881 6.520402 24 C 4.932974 5.536298 7.029428 5.321537 3.579921 25 C 5.633358 3.472238 4.210596 6.555709 6.139632 26 C 6.163796 6.680067 8.326392 6.593965 4.726975 27 C 5.207236 5.773462 7.034713 5.363768 4.112838 28 C 7.352837 7.802214 9.426204 7.666527 5.972774 29 C 6.568497 7.038856 8.302587 6.633433 5.497893 30 C 7.532609 7.964467 9.421631 7.689365 6.300909 31 C 8.906689 9.284952 10.719485 8.994732 7.711610 32 H 1.094934 2.821456 2.624949 2.153531 2.108753 33 H 2.799009 1.093227 3.462237 4.138171 2.571656 34 H 2.758718 1.090160 2.832789 4.230012 3.102875 35 H 2.161141 4.167661 3.546122 1.090867 2.735199 36 H 2.170873 4.236717 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769073 3.739956 39 H 3.742952 3.874245 2.127765 3.615120 4.931722 40 H 5.151446 5.082649 3.426008 5.639114 6.461142 41 H 5.616615 5.716585 3.426120 5.377871 7.018627 42 H 5.077134 2.872910 3.899643 6.379137 5.602050 43 H 4.946339 5.438189 7.182979 5.796189 3.496994 44 H 6.482404 4.455074 5.010488 7.271747 6.979128 45 H 6.352351 6.865276 8.598272 6.900669 4.858527 46 H 4.548557 5.164737 6.182661 4.602089 3.699439 47 H 8.294705 8.709950 10.413194 8.642024 6.871815 48 H 7.030916 7.466375 8.549202 6.963465 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630000 6.807180 0.000000 19 C 1.384363 2.782145 7.988788 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714432 4.289740 6.801735 4.473755 4.969036 22 C 6.646061 7.284092 1.372708 7.997420 8.548294 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901085 7.784277 1.469617 9.252401 9.152959 25 C 4.857978 4.332348 7.233965 5.526191 5.056877 26 C 9.115666 9.143700 2.510216 10.480814 10.508668 27 C 8.093062 7.557329 2.478433 9.395453 8.929854 28 C 10.307746 10.134309 3.778591 11.665631 11.512532 29 C 9.412021 8.723533 3.757901 10.697278 10.085677 30 C 10.446912 9.952364 4.270877 11.770310 11.326914 31 C 11.791057 11.168579 5.700055 13.099978 12.533398 32 H 2.737661 3.837112 4.307424 3.962271 4.801892 33 H 4.133946 4.488784 3.596638 5.466075 5.744832 34 H 2.891817 4.132060 4.747543 4.171617 5.127127 35 H 4.570476 3.837349 4.077921 5.591397 4.993594 36 H 3.384774 2.985132 5.339001 4.164543 3.833083 37 H 4.554603 4.616773 4.296728 5.514038 5.563907 38 H 4.020756 2.915576 4.908677 5.078328 4.234399 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640538 1.083350 3.409542 41 H 3.840761 2.165719 8.911891 3.398744 1.084071 42 H 3.636450 4.776069 7.073091 4.322424 5.333936 43 H 7.563843 8.323452 2.218187 8.904278 9.574159 44 H 5.746587 4.884024 7.942158 6.309437 5.514156 45 H 9.242906 9.538830 2.743590 10.610027 10.877456 46 H 7.324389 6.592441 2.662020 8.582373 7.954142 47 H 11.242282 11.166726 4.655877 12.608751 12.543522 48 H 9.749146 8.803114 4.626057 10.979843 10.132390 21 22 23 24 25 21 C 0.000000 22 C 6.856612 0.000000 23 C 5.027918 8.836932 0.000000 24 C 7.787386 2.539047 9.789186 0.000000 25 C 2.085868 7.650962 5.590521 7.917871 0.000000 26 C 8.848083 3.031419 11.092073 1.401956 9.051521 27 C 7.923605 3.772246 9.741359 1.401714 7.696987 28 C 9.877307 4.413749 12.193212 2.423510 9.866010 29 C 9.055625 4.954799 10.973653 2.423491 8.635097 30 C 9.976505 5.219106 12.145577 2.801503 9.681235 31 C 11.199271 6.624802 13.414719 4.230702 10.752619 32 H 4.928904 4.214641 4.827460 5.685283 6.023753 33 H 3.209967 3.808733 6.128323 4.610660 3.867729 34 H 2.647307 4.569325 5.117017 6.005597 4.132810 35 H 6.379165 4.855173 5.742101 4.875791 6.502388 36 H 6.126887 5.779574 4.328575 6.383521 6.555509 37 H 6.988797 4.638182 5.938280 5.353302 7.576503 38 H 3.680184 5.649362 5.132899 5.589720 3.148863 39 H 4.686700 7.264708 3.374555 7.403912 4.290618 40 H 4.977133 8.498061 2.161358 9.968085 6.266650 41 H 5.762191 9.422131 2.143135 9.827704 5.533409 42 H 1.081279 6.921031 5.115362 8.175726 3.145668 43 H 7.592576 1.080552 9.807615 2.948251 8.455354 44 H 3.131122 8.473476 6.180156 8.485004 1.081269 45 H 9.019522 2.736431 11.338946 2.163181 9.450065 46 H 7.300063 4.031004 8.831035 2.144392 6.966496 47 H 10.741931 5.077026 13.186273 3.407542 10.790463 48 H 9.367780 5.896309 11.124336 3.407547 8.717568 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807104 6.131720 8.072743 7.510003 8.386003 33 H 5.703809 4.896838 6.796891 6.133169 6.987122 34 H 7.040954 6.451378 8.255420 7.757292 8.577423 35 H 6.207857 4.664897 7.145789 5.849092 6.997476 36 H 7.674462 6.347005 8.729952 7.584154 8.696139 37 H 6.505776 5.547760 7.602113 6.796675 7.734577 38 H 6.919730 5.225756 7.767019 6.298212 7.501577 39 H 8.792643 6.997609 9.675239 8.071272 9.359614 40 H 11.137684 10.219851 12.371579 11.549121 12.566161 41 H 11.208172 9.474962 12.139392 10.552940 11.846584 42 H 9.168337 8.474611 10.279001 9.663508 10.509741 43 H 2.925932 4.318183 4.261151 5.319274 5.301286 44 H 9.617374 8.113464 10.319549 8.928733 10.008032 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302505 3.269919 0.000000 34 H 9.937609 2.607888 1.781051 0.000000 35 H 8.238946 3.058901 4.231624 4.727256 0.000000 36 H 9.973952 2.502294 4.707787 4.531774 1.776983 37 H 9.043430 2.480501 4.849413 4.872997 1.774874 38 H 8.666311 4.031617 2.575999 3.457050 3.462728 39 H 10.507101 4.290945 4.522607 4.588533 3.514736 40 H 13.922604 4.492900 6.144048 4.650468 6.467538 41 H 12.990134 5.778976 6.599614 6.129390 5.550857 42 H 11.779435 4.885486 3.598455 2.547988 6.810836 43 H 6.636512 5.149126 4.649642 5.350336 5.912327 44 H 10.981483 6.956383 4.760066 5.184858 7.099871 45 H 4.581505 6.841120 5.911974 7.062813 6.674332 46 H 4.600254 5.557911 4.405709 5.942688 3.805789 47 H 2.671529 8.953387 7.688212 9.097352 8.165967 48 H 2.673887 8.037978 6.623049 8.282062 6.066577 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969677 4.804739 0.000000 39 H 3.118175 4.670085 2.432359 0.000000 40 H 4.977639 6.169029 6.054523 4.949560 0.000000 41 H 4.493120 6.262729 4.787556 2.503785 4.296846 42 H 6.390147 7.160933 4.508422 5.347942 4.604137 43 H 6.817051 5.601259 6.642726 8.325664 9.336504 44 H 7.238827 8.323603 3.674287 4.678565 7.084055 45 H 7.987604 6.718171 7.449226 9.299774 11.177810 46 H 5.511989 4.933235 4.312657 5.976711 9.459298 47 H 9.717387 8.516765 8.798560 10.733986 13.276857 48 H 7.828213 7.209813 6.383656 8.044732 11.889720 41 42 43 44 45 41 H 0.000000 42 H 6.216119 0.000000 43 H 10.467253 7.585157 0.000000 44 H 5.802067 4.162224 9.279739 0.000000 45 H 11.648122 9.216756 2.267008 10.098627 0.000000 46 H 8.453412 7.915341 4.784090 7.358530 4.293678 47 H 13.191752 11.096603 4.714173 11.250851 2.456485 48 H 10.495473 10.065945 6.340639 8.890917 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757729 0.0628114 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1738939468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2422 924. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2404 724. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000156 -0.000000920 -0.000000622 2 9 0.000000103 -0.000000890 -0.000000251 3 9 0.000000067 0.000000130 -0.000000256 4 8 -0.000000026 0.000000399 0.000000145 5 7 -0.000000185 -0.000000416 0.000000938 6 7 0.000000097 0.000000015 -0.000000443 7 7 -0.000000071 0.000000103 0.000001039 8 7 -0.000000164 -0.000000572 0.000001590 9 7 -0.000000092 0.000001122 0.000000272 10 6 -0.000000000 -0.000000044 -0.000000021 11 6 0.000000075 -0.000000161 -0.000000589 12 6 -0.000000017 -0.000000519 0.000000360 13 6 0.000000039 0.000000005 -0.000000064 14 6 0.000000123 0.000000313 -0.000000913 15 6 0.000000043 -0.000000322 -0.000000455 16 6 -0.000000004 -0.000000408 -0.000000314 17 6 -0.000000018 0.000000469 -0.000000002 18 6 0.000000089 -0.000000262 -0.000000357 19 6 0.000000054 -0.000000387 -0.000000314 20 6 -0.000000034 0.000000510 -0.000000054 21 6 -0.000000208 -0.000000629 0.000001074 22 6 0.000000080 -0.000000778 -0.000000473 23 6 0.000000019 0.000000072 -0.000000163 24 6 0.000000048 0.000000040 -0.000000239 25 6 -0.000000297 -0.000000016 0.000001489 26 6 0.000000051 -0.000000175 -0.000000269 27 6 -0.000000016 0.000000539 -0.000000075 28 6 0.000000018 0.000000110 -0.000000163 29 6 -0.000000014 0.000000824 0.000000068 30 6 -0.000000020 0.000000607 0.000000024 31 6 -0.000000075 0.000000904 0.000000169 32 1 0.000000129 -0.000000485 -0.000000696 33 1 -0.000000030 -0.000000455 0.000000434 34 1 0.000000002 -0.000000846 0.000000219 35 1 0.000000091 0.000000636 -0.000000762 36 1 0.000000131 0.000000417 -0.000000953 37 1 0.000000190 0.000000205 -0.000001282 38 1 -0.000000109 0.000000465 0.000000530 39 1 -0.000000042 0.000000805 0.000000089 40 1 0.000000104 -0.000000721 -0.000000409 41 1 -0.000000037 0.000000884 -0.000000011 42 1 -0.000000078 -0.000001071 0.000000914 43 1 0.000000119 -0.000001048 -0.000000541 44 1 -0.000000279 0.000000270 0.000001790 45 1 0.000000085 -0.000000568 -0.000000412 46 1 -0.000000039 0.000000705 -0.000000054 47 1 0.000000026 -0.000000068 -0.000000170 48 1 -0.000000086 0.000001213 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001790 RMS 0.000000507 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 0.000000020 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 20 60 DE= -4.09D-12 DEPred=-1.77D-11 R= 2.31D-01 Trust test= 2.31D-01 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00167 0.00209 0.00300 0.00381 0.00537 Eigenvalues --- 0.00574 0.00958 0.01251 0.01500 0.01640 Eigenvalues --- 0.01812 0.01950 0.02013 0.02067 0.02078 Eigenvalues --- 0.02136 0.02144 0.02175 0.02176 0.02185 Eigenvalues --- 0.02207 0.02210 0.02212 0.02238 0.02248 Eigenvalues --- 0.02269 0.02276 0.02292 0.02386 0.02466 Eigenvalues --- 0.02502 0.02520 0.02792 0.02897 0.03909 Eigenvalues --- 0.04855 0.04925 0.05302 0.05578 0.05636 Eigenvalues --- 0.05721 0.05861 0.06031 0.06548 0.06612 Eigenvalues --- 0.07111 0.08263 0.08332 0.09382 0.12513 Eigenvalues --- 0.14689 0.15099 0.15405 0.15980 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16014 Eigenvalues --- 0.16033 0.16065 0.16208 0.16860 0.17319 Eigenvalues --- 0.17845 0.18825 0.20879 0.22032 0.22305 Eigenvalues --- 0.22669 0.23108 0.23284 0.24020 0.24219 Eigenvalues --- 0.24530 0.24745 0.24850 0.25002 0.25089 Eigenvalues --- 0.25391 0.25528 0.25851 0.26773 0.27256 Eigenvalues --- 0.27957 0.28807 0.29386 0.31097 0.31474 Eigenvalues --- 0.32138 0.33085 0.33862 0.34459 0.34504 Eigenvalues --- 0.34523 0.34567 0.34794 0.35198 0.35328 Eigenvalues --- 0.35405 0.35428 0.35468 0.35510 0.35549 Eigenvalues --- 0.35608 0.35634 0.35870 0.35939 0.36056 Eigenvalues --- 0.36355 0.41354 0.42229 0.42519 0.42625 Eigenvalues --- 0.43035 0.44548 0.45081 0.45646 0.46377 Eigenvalues --- 0.46736 0.46925 0.47511 0.47742 0.47791 Eigenvalues --- 0.48857 0.49114 0.49858 0.51139 0.52480 Eigenvalues --- 0.53707 0.54067 0.56245 0.56966 0.61155 Eigenvalues --- 0.64199 0.67097 1.26825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-6.84218282D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66732572D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -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 0.000176 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.082050D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726682 2.571943 2 9 0 -3.562991 -1.071745 1.753721 3 9 0 -7.004175 -1.083847 -1.411533 4 8 0 -0.860875 0.258459 -1.269388 5 7 0 -2.103471 2.031834 0.710608 6 7 0 1.541902 -1.033022 0.241345 7 7 0 -1.798986 2.729515 -0.403053 8 7 0 -3.482938 3.731102 0.711439 9 7 0 8.620929 0.986144 -1.665621 10 6 0 -1.547675 -0.221114 -0.144927 11 6 0 -0.889162 -1.576750 0.259135 12 6 0 -1.407293 0.798725 1.007998 13 6 0 -3.027264 -0.455951 -0.471875 14 6 0 -0.801470 -2.524447 -0.938171 15 6 0 0.471846 -1.400743 0.874602 16 6 0 -3.961824 -0.867190 0.477983 17 6 0 -3.505977 -0.269865 -1.770084 18 6 0 2.641018 -0.979563 1.066899 19 6 0 -5.299321 -1.084685 0.194685 20 6 0 -4.839749 -0.476102 -2.105849 21 6 0 -3.110458 2.639858 1.357034 22 6 0 2.392181 -1.322840 2.372490 23 6 0 -5.716746 -0.880309 -1.111881 24 6 0 3.933584 -0.568408 0.501215 25 6 0 -2.655893 3.736685 -0.357955 26 6 0 5.117457 -0.612688 1.250858 27 6 0 3.990442 -0.117280 -0.824701 28 6 0 6.322813 -0.213579 0.698913 29 6 0 5.191564 0.283444 -1.386945 30 6 0 6.367437 0.238899 -0.627074 31 6 0 7.610002 0.650957 -1.200532 32 1 0 -1.538702 -2.019638 1.021256 33 1 0 -0.345913 1.022485 1.144191 34 1 0 -1.815389 0.405583 1.939311 35 1 0 -0.137762 -2.106954 -1.696578 36 1 0 -1.789386 -2.680565 -1.379120 37 1 0 -0.406938 -3.493527 -0.621806 38 1 0 -1.036876 1.216829 -1.329785 39 1 0 -2.794830 0.038134 -2.528387 40 1 0 -5.988625 -1.401983 0.967880 41 1 0 -5.200497 -0.328850 -3.117475 42 1 0 -3.527735 2.261401 2.279971 43 1 0 3.074638 -1.355101 3.209631 44 1 0 -2.674857 4.499378 -1.124168 45 1 0 5.104023 -0.969903 2.275539 46 1 0 3.073683 -0.086013 -1.403065 47 1 0 7.234560 -0.252376 1.285449 48 1 0 5.227056 0.633100 -2.413350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429020 0.000000 3 F 8.732541 4.675546 0.000000 4 O 4.610875 4.267325 6.289844 0.000000 5 N 5.067316 3.584757 6.182868 2.934159 0.000000 6 N 2.560374 5.324351 8.704598 3.118264 4.785634 7 N 5.929245 4.713063 6.530908 2.781493 1.348967 8 N 7.147314 4.915292 6.331655 4.781019 2.188708 9 N 9.349955 12.820870 15.763671 9.517938 11.034160 10 C 3.857807 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104542 6.358260 2.388550 3.834090 12 C 3.665447 2.949880 6.381480 2.403527 1.446949 13 C 5.007361 2.370545 4.134373 2.416537 2.905294 14 C 3.915890 4.120997 6.385370 2.803177 5.017307 15 C 1.749068 4.142583 7.824176 3.020892 4.294383 16 C 5.218505 1.352190 3.587912 3.733132 3.451366 17 C 6.245468 3.614341 3.609503 2.743427 3.663151 18 C 2.536987 6.242592 9.959079 4.387960 5.630775 19 C 6.522255 2.333582 2.342320 4.862855 4.493587 20 C 7.387960 4.108671 2.352906 4.131669 4.659334 21 C 5.947314 3.760072 6.057390 4.198782 1.342230 22 C 1.712244 5.992495 10.132495 5.132850 5.850348 23 C 7.481950 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617135 11.115703 5.177410 6.576559 25 C 7.068691 5.329446 6.576862 4.018812 2.086508 26 C 4.705983 8.707111 12.419512 6.546066 7.708901 27 C 4.969023 8.038259 11.052612 4.886123 6.641659 28 C 6.079708 9.978887 13.521093 7.463403 8.720337 29 C 6.287105 9.399071 12.272169 6.053631 7.789360 30 C 6.764804 10.295600 13.459757 7.256821 8.761295 31 C 8.190139 11.684651 14.718296 8.480244 9.995540 32 H 2.772008 2.352180 6.055209 3.300943 4.102425 33 H 3.282700 3.886761 7.436452 2.583464 2.072628 34 H 3.387922 2.295877 6.353744 3.350894 2.058493 35 H 4.374445 4.970756 6.948066 2.510092 5.175724 36 H 4.787462 3.943180 5.453860 3.084159 5.164524 37 H 3.825937 4.633447 7.067798 3.834426 5.931540 38 H 5.200565 4.596394 6.395972 0.976267 2.442348 39 H 6.451717 4.489805 4.497198 2.318147 3.865735 40 H 6.925031 2.571051 2.606561 5.835774 5.191503 41 H 8.343606 5.192482 2.594902 4.753176 5.460643 42 H 5.848560 3.374617 6.074827 4.870510 2.131696 43 H 2.448292 6.801329 11.091042 6.176847 6.673024 44 H 8.005495 6.333122 7.070924 4.614869 3.127565 45 H 4.438826 8.683305 12.657644 7.046657 7.962876 46 H 4.892590 7.415012 10.127140 3.951869 5.979616 47 H 6.782687 10.838715 14.515738 8.504364 9.630518 48 H 7.110080 9.876027 12.391714 6.205796 8.090253 6 7 8 9 10 6 N 0.000000 7 N 5.072816 0.000000 8 N 6.940236 2.254099 0.000000 9 N 7.604353 10.639927 12.636804 0.000000 10 C 3.217746 2.972541 4.483148 10.352319 0.000000 11 C 2.491190 4.450863 5.924993 10.035684 1.560337 12 C 3.555391 2.423311 3.604869 10.380203 1.545644 13 C 4.660361 3.414761 4.374847 11.797672 1.533370 14 C 3.017780 5.374523 7.003097 10.081421 2.547822 15 C 1.296631 4.883452 6.480954 8.863269 2.551358 16 C 5.511306 4.288400 4.629052 12.897890 2.575566 17 C 5.487198 3.711991 4.708102 12.192225 2.545281 18 C 1.375665 5.969225 7.734310 6.862216 4.425938 19 C 6.841578 5.211311 5.172822 14.195861 3.864704 20 C 6.822386 4.735160 5.242005 13.547023 3.840310 21 C 6.031522 2.196793 1.321494 12.226883 3.589336 22 C 2.312736 6.456864 7.925808 7.773999 4.803505 23 C 7.385290 5.374208 5.438704 14.469251 4.330206 24 C 2.450213 6.675054 8.575242 5.392867 5.530128 25 C 6.382064 1.323146 1.351902 11.680847 4.115544 26 C 3.739036 7.857666 9.650195 4.830780 6.820963 27 C 2.823188 6.465253 8.545243 4.833850 5.580647 28 C 4.872162 8.708601 10.569456 3.508803 7.915599 29 C 4.207665 7.471217 9.567473 3.511694 6.871283 30 C 5.065346 8.540715 10.536460 2.591367 7.943116 31 C 6.460389 9.668786 11.670314 1.162167 9.259474 32 H 3.327430 4.964963 6.078408 10.930332 2.143537 33 H 2.933272 2.723846 4.167110 9.396842 2.156988 34 H 4.027912 3.299636 3.917584 11.056642 2.192823 35 H 2.780314 5.274875 7.146443 9.288859 2.819906 36 H 4.054354 5.497432 6.953275 11.040902 2.762345 37 H 3.255317 6.380588 7.964583 10.132097 3.498197 38 H 3.765684 1.930767 4.058495 9.666396 1.931965 39 H 5.256047 3.571034 4.960643 11.487499 2.702496 40 H 7.574484 6.041672 5.717761 15.035875 4.728088 41 H 7.565545 5.319019 5.838990 13.959545 4.710706 42 H 6.380473 3.225883 2.149958 12.836823 3.995454 43 H 3.356148 7.313533 8.666730 7.746668 5.822780 44 H 7.088945 2.102279 2.147719 11.841908 4.951010 45 H 4.102516 8.277202 9.913715 5.632716 7.117895 46 H 2.438701 5.715778 7.875961 5.656006 4.791463 47 H 5.840027 9.661659 11.448246 3.487802 8.898012 48 H 4.837740 7.602731 9.758377 3.493152 7.195305 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529496 3.898469 3.074128 0.000000 15 C 1.504035 2.895965 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839248 4.483237 17 C 3.559972 3.641991 1.396117 3.617952 4.908801 18 C 3.670326 4.422059 5.896729 4.272903 2.218035 19 C 4.437994 4.399613 2.449868 4.856639 5.819669 20 C 4.734101 4.806555 2.440365 4.676204 6.160445 21 C 4.890738 2.532265 3.596645 6.104869 5.421447 22 C 3.911260 4.560579 6.181609 4.754339 2.436683 23 C 5.066585 5.087673 2.796963 5.185875 6.520402 24 C 4.932974 5.536321 7.029434 5.321528 3.579920 25 C 5.633358 3.472238 4.210592 6.555707 6.139634 26 C 6.163797 6.680077 8.326394 6.593965 4.726976 27 C 5.207234 5.773508 7.034727 5.363745 4.112837 28 C 7.352837 7.802233 9.426209 7.666522 5.972775 29 C 6.568495 7.038905 8.302601 6.633408 5.497892 30 C 7.532608 7.964503 9.421641 7.689350 6.300909 31 C 8.906688 9.284990 10.719496 8.994714 7.711610 32 H 1.094934 2.821456 2.624952 2.153531 2.108754 33 H 2.799011 1.093227 3.462236 4.138174 2.571661 34 H 2.758720 1.090160 2.832790 4.230013 3.102880 35 H 2.161141 4.167662 3.546114 1.090867 2.735201 36 H 2.170873 4.236718 2.702655 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718684 38 H 3.217230 2.403591 2.737854 3.769075 3.739953 39 H 3.742952 3.874244 2.127766 3.615119 4.931720 40 H 5.151445 5.082649 3.426008 5.639107 6.461144 41 H 5.616614 5.716585 3.426120 5.377866 7.018625 42 H 5.077130 2.872910 3.899632 6.379130 5.602054 43 H 4.946338 5.438185 7.182977 5.796192 3.496994 44 H 6.482404 4.455074 5.010485 7.271746 6.979130 45 H 6.352355 6.865271 8.598270 6.900680 4.858530 46 H 4.548554 5.164797 6.182679 4.602054 3.699437 47 H 8.294706 8.709961 10.413196 8.642024 6.871815 48 H 7.030913 7.466435 8.549220 6.963432 6.128554 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630006 6.807180 0.000000 19 C 1.384363 2.782145 7.988793 0.000000 20 C 2.756789 1.390762 8.141356 2.423641 0.000000 21 C 3.714423 4.289730 6.801754 4.473745 4.969025 22 C 6.646063 7.284089 1.372708 7.997422 8.548292 23 C 2.368036 2.386079 8.637660 1.386769 1.385813 24 C 7.901093 7.784279 1.469617 9.252407 9.152960 25 C 4.857974 4.332342 7.233980 5.526186 5.056870 26 C 9.115670 9.143699 2.510216 10.480818 10.508667 27 C 8.093076 7.557337 2.478433 9.395463 8.929858 28 C 10.307753 10.134309 3.778592 11.665637 11.512532 29 C 9.412036 8.723541 3.757901 10.697290 10.085681 30 C 10.446924 9.952368 4.270877 11.770320 11.326916 31 C 11.791070 11.168585 5.700056 13.099989 12.533401 32 H 2.737663 3.837115 4.307424 3.962274 4.801895 33 H 4.133946 4.488783 3.596655 5.466076 5.744831 34 H 2.891818 4.132062 4.747557 4.171619 5.127128 35 H 4.570468 3.837339 4.077921 5.591386 4.993582 36 H 3.384767 2.985132 5.338998 4.164534 3.833080 37 H 4.554602 4.616772 4.296717 5.514036 5.563906 38 H 4.020756 2.915576 4.908680 5.078328 4.234399 39 H 3.349589 1.084259 6.596229 3.866306 2.150505 40 H 2.152655 3.865446 8.640543 1.083350 3.409542 41 H 3.840760 2.165719 8.911889 3.398743 1.084071 42 H 3.636437 4.776058 7.073112 4.322410 5.333922 43 H 7.563845 8.323448 2.218187 8.904281 9.574157 44 H 5.746584 4.884020 7.942173 6.309433 5.514151 45 H 9.242907 9.538827 2.743591 10.610028 10.877454 46 H 7.324406 6.592453 2.662020 8.582386 7.954148 47 H 11.242287 11.166724 4.655877 12.608755 12.543520 48 H 9.749164 8.803125 4.626057 10.979857 10.132397 21 22 23 24 25 21 C 0.000000 22 C 6.856614 0.000000 23 C 5.027907 8.836932 0.000000 24 C 7.787420 2.539048 9.789189 0.000000 25 C 2.085868 7.650958 5.590515 7.917903 0.000000 26 C 8.848102 3.031419 11.092074 1.401956 9.051535 27 C 7.923670 3.772247 9.741365 1.401714 7.697055 28 C 9.877339 4.413750 12.193215 2.423510 9.866038 29 C 9.055698 4.954800 10.973660 2.423491 8.635176 30 C 9.976562 5.219107 12.145582 2.801504 9.681292 31 C 11.199336 6.624803 13.414725 4.230702 10.752685 32 H 4.928901 4.214641 4.827463 5.685282 6.023752 33 H 3.209970 3.808730 6.128322 4.610689 3.867729 34 H 2.647307 4.569325 5.117019 6.005620 4.132810 35 H 6.379160 4.855179 5.742089 4.875785 6.502385 36 H 6.126880 5.779576 4.328568 6.383514 6.555509 37 H 6.988793 4.638185 5.938278 5.353282 7.576501 38 H 3.680183 5.649353 5.132899 5.589732 3.148863 39 H 4.686692 7.264704 3.374555 7.403913 4.290613 40 H 4.977124 8.498064 2.161358 9.968091 6.266645 41 H 5.762180 9.422127 2.143135 9.827702 5.533401 42 H 1.081279 6.921036 5.115346 8.175761 3.145668 43 H 7.592576 1.080552 9.807616 2.948252 8.455349 44 H 3.131122 8.473471 6.180151 8.485035 1.081269 45 H 9.019519 2.736431 11.338945 2.163181 9.450055 46 H 7.300144 4.031005 8.831044 2.144392 6.966585 47 H 10.741952 5.077026 13.186274 3.407542 10.790479 48 H 9.367871 5.896311 11.124345 3.407547 8.717670 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424367 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807105 6.131718 8.072742 7.510000 8.386002 33 H 5.703821 4.896895 6.796913 6.133227 6.987164 34 H 7.040965 6.451421 8.255439 7.757338 8.577457 35 H 6.207861 4.664874 7.145787 5.849068 6.997463 36 H 7.674463 6.346986 8.729949 7.584133 8.696126 37 H 6.505770 5.547717 7.602099 6.796629 7.734546 38 H 6.919730 5.225790 7.767027 6.298249 7.501600 39 H 8.792641 6.997615 9.675238 8.071279 9.359617 40 H 11.137689 10.219862 12.371586 11.549133 12.566170 41 H 11.208169 9.474963 12.139389 10.552941 11.846583 42 H 9.168359 8.474674 10.279035 9.663579 10.509798 43 H 2.925932 4.318186 4.261152 5.319277 5.301289 44 H 9.617387 8.113534 10.319576 8.928815 10.008091 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872374 1.084810 3.406262 2.156616 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302550 3.269919 0.000000 34 H 9.937646 2.607888 1.781051 0.000000 35 H 8.238931 3.058901 4.231629 4.727258 0.000000 36 H 9.973937 2.502293 4.707790 4.531773 1.776983 37 H 9.043395 2.480502 4.849416 4.872999 1.774873 38 H 8.666338 4.031618 2.575997 3.457050 3.462727 39 H 10.507105 4.290949 4.522606 4.588535 3.514728 40 H 13.922615 4.492901 6.144048 4.650470 6.467527 41 H 12.990133 5.778979 6.599613 6.129391 5.550845 42 H 11.779499 4.885479 3.598458 2.547987 6.810829 43 H 6.636515 5.149126 4.649637 5.350335 5.912333 44 H 10.981553 6.956383 4.760065 5.184858 7.099869 45 H 4.581505 6.841123 5.911967 7.062809 6.674347 46 H 4.600254 5.557907 4.405782 5.942741 3.805750 47 H 2.671529 8.953387 7.688225 9.097364 8.165971 48 H 2.673887 8.037974 6.623119 8.282117 6.066543 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969684 4.804739 0.000000 39 H 3.118181 4.670086 2.432359 0.000000 40 H 4.977628 6.169026 6.054524 4.949560 0.000000 41 H 4.493119 6.262727 4.787556 2.503784 4.296846 42 H 6.390135 7.160927 4.508420 5.347932 4.604122 43 H 6.817053 5.601263 6.642715 8.325659 9.336507 44 H 7.238829 8.323603 3.674288 4.678561 7.084051 45 H 7.987614 6.718182 7.449215 9.299769 11.177813 46 H 5.511961 4.933177 4.312709 5.976721 9.459311 47 H 9.717388 8.516758 8.798561 10.733983 13.276862 48 H 7.828185 7.209755 6.383706 8.044742 11.889734 41 42 43 44 45 41 H 0.000000 42 H 6.216105 0.000000 43 H 10.467249 7.585162 0.000000 44 H 5.802061 4.162224 9.279732 0.000000 45 H 11.648119 9.216756 2.267004 10.098615 0.000000 46 H 8.453414 7.915417 4.784093 7.358622 4.293678 47 H 13.191748 11.096628 4.714173 11.250865 2.456484 48 H 10.495475 10.066032 6.340643 8.891026 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757735 0.0628111 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1733702464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3696. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1634 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3696. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2255 2121. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 -0.000000014 -0.000001000 -0.000000778 2 9 0.000000039 -0.000000848 -0.000000423 3 9 0.000000132 0.000000135 -0.000000185 4 8 -0.000000036 0.000000387 0.000000031 5 7 -0.000000023 -0.000000555 0.000000833 6 7 0.000000220 0.000000104 -0.000000352 7 7 -0.000000136 0.000000012 0.000000917 8 7 -0.000000224 -0.000000457 0.000001332 9 7 -0.000000041 0.000001140 0.000000275 10 6 0.000000139 -0.000000030 0.000000043 11 6 0.000000026 -0.000000046 -0.000000432 12 6 -0.000000089 -0.000000302 0.000000401 13 6 -0.000000009 0.000000024 -0.000000392 14 6 0.000000218 0.000000129 -0.000001061 15 6 0.000000175 -0.000000435 -0.000000304 16 6 -0.000000167 -0.000000558 0.000000150 17 6 -0.000000059 0.000000460 -0.000000068 18 6 -0.000000212 -0.000000376 -0.000000575 19 6 0.000000369 -0.000000358 -0.000000037 20 6 -0.000000071 0.000000489 0.000000029 21 6 -0.000000068 -0.000000719 0.000001229 22 6 0.000000316 -0.000000690 -0.000000454 23 6 -0.000000123 0.000000156 -0.000000641 24 6 0.000000099 0.000000059 -0.000000152 25 6 -0.000000323 0.000000068 0.000001765 26 6 0.000000050 -0.000000261 -0.000000224 27 6 -0.000000114 0.000000634 -0.000000225 28 6 -0.000000069 -0.000000073 0.000000344 29 6 -0.000000364 0.000000805 -0.000000021 30 6 -0.000000023 0.000000635 -0.000000086 31 6 0.000000149 0.000001014 0.000000027 32 1 0.000000130 -0.000000407 -0.000000730 33 1 -0.000000070 -0.000000464 0.000000446 34 1 -0.000000004 -0.000000901 0.000000185 35 1 0.000000088 0.000000668 -0.000000738 36 1 0.000000132 0.000000452 -0.000000925 37 1 0.000000136 0.000000254 -0.000001248 38 1 -0.000000119 0.000000442 0.000000571 39 1 -0.000000002 0.000000781 0.000000151 40 1 0.000000018 -0.000000738 -0.000000397 41 1 -0.000000051 0.000000877 -0.000000009 42 1 -0.000000138 -0.000001040 0.000001008 43 1 0.000000151 -0.000001017 -0.000000519 44 1 -0.000000243 0.000000218 0.000001769 45 1 0.000000087 -0.000000587 -0.000000479 46 1 0.000000049 0.000000710 0.000000005 47 1 0.000000136 -0.000000071 -0.000000171 48 1 -0.000000067 0.000001280 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001769 RMS 0.000000522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000073 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 20 61 DE= 1.68D-11 DEPred=-5.08D-12 R=-3.31D+00 Trust test=-3.31D+00 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 ITU= 0 Eigenvalues --- 0.00142 0.00292 0.00310 0.00366 0.00542 Eigenvalues --- 0.00606 0.00952 0.01240 0.01501 0.01630 Eigenvalues --- 0.01813 0.01961 0.02009 0.02067 0.02079 Eigenvalues --- 0.02136 0.02143 0.02172 0.02176 0.02186 Eigenvalues --- 0.02205 0.02209 0.02211 0.02238 0.02248 Eigenvalues --- 0.02268 0.02276 0.02291 0.02390 0.02463 Eigenvalues --- 0.02501 0.02520 0.02791 0.02903 0.03908 Eigenvalues --- 0.04843 0.04924 0.05241 0.05575 0.05636 Eigenvalues --- 0.05720 0.05845 0.06033 0.06532 0.06595 Eigenvalues --- 0.07088 0.08264 0.08331 0.09386 0.12488 Eigenvalues --- 0.14680 0.15066 0.15463 0.15981 0.15996 Eigenvalues --- 0.15998 0.16001 0.16005 0.16006 0.16016 Eigenvalues --- 0.16043 0.16062 0.16228 0.16864 0.17328 Eigenvalues --- 0.17849 0.18806 0.20701 0.22029 0.22313 Eigenvalues --- 0.22659 0.23092 0.23309 0.23999 0.24180 Eigenvalues --- 0.24540 0.24721 0.24887 0.25004 0.25087 Eigenvalues --- 0.25528 0.25558 0.25857 0.26793 0.27274 Eigenvalues --- 0.27902 0.28805 0.29362 0.31111 0.31378 Eigenvalues --- 0.32184 0.33075 0.33938 0.34463 0.34503 Eigenvalues --- 0.34518 0.34577 0.34795 0.35131 0.35342 Eigenvalues --- 0.35405 0.35431 0.35470 0.35539 0.35545 Eigenvalues --- 0.35611 0.35650 0.35865 0.35930 0.36052 Eigenvalues --- 0.36369 0.41205 0.42094 0.42508 0.42678 Eigenvalues --- 0.43049 0.44640 0.45063 0.45635 0.46499 Eigenvalues --- 0.46769 0.47405 0.47689 0.47711 0.48124 Eigenvalues --- 0.48972 0.49353 0.49849 0.51098 0.52458 Eigenvalues --- 0.53680 0.54012 0.56312 0.56958 0.61111 Eigenvalues --- 0.64217 0.67051 1.26816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-7.50435311D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41999876D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64885 R42 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90645 0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 0.00000 0.00000 1.85596 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 -0.00000 0.00000 0.00000 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0.00001 0.00512 D104 -3.12773 0.00000 0.00000 0.00001 0.00001 -3.12772 D105 3.13649 -0.00000 0.00000 -0.00001 -0.00001 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00001 -0.00001 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13931 D109 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 0.00000 0.00000 -0.00001 -0.00001 3.13048 D112 -0.00704 -0.00000 0.00000 -0.00001 -0.00001 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00190 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000442 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-4.001108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726727 2.571942 2 9 0 -3.562983 -1.071717 1.753738 3 9 0 -7.004191 -1.083832 -1.411490 4 8 0 -0.860877 0.258414 -1.269412 5 7 0 -2.103438 2.031834 0.710564 6 7 0 1.541892 -1.033033 0.241351 7 7 0 -1.798950 2.729492 -0.403111 8 7 0 -3.482871 3.731129 0.711382 9 7 0 8.620897 0.986250 -1.665584 10 6 0 -1.547673 -0.221135 -0.144938 11 6 0 -0.889170 -1.576769 0.259142 12 6 0 -1.407275 0.798721 1.007970 13 6 0 -3.027266 -0.455963 -0.471871 14 6 0 -0.801486 -2.524483 -0.938151 15 6 0 0.471839 -1.400765 0.874607 16 6 0 -3.961823 -0.867178 0.478000 17 6 0 -3.505987 -0.269892 -1.770080 18 6 0 2.641011 -0.979582 1.066902 19 6 0 -5.299326 -1.084663 0.194715 20 6 0 -4.839764 -0.476121 -2.105832 21 6 0 -3.110405 2.639889 1.356990 22 6 0 2.392180 -1.322878 2.372489 23 6 0 -5.716758 -0.880303 -1.111851 24 6 0 3.933572 -0.568408 0.501221 25 6 0 -2.655837 3.736679 -0.358021 26 6 0 5.117462 -0.612782 1.250833 27 6 0 3.990408 -0.117165 -0.824656 28 6 0 6.322813 -0.213646 0.698895 29 6 0 5.191524 0.283587 -1.386891 30 6 0 6.367415 0.238951 -0.627051 31 6 0 7.609974 0.651038 -1.200502 32 1 0 -1.538713 -2.019643 1.021269 33 1 0 -0.345892 1.022470 1.144157 34 1 0 -1.815373 0.405598 1.939290 35 1 0 -0.137773 -2.107007 -1.696562 36 1 0 -1.789403 -2.680596 -1.379099 37 1 0 -0.406965 -3.493564 -0.621772 38 1 0 -1.036863 1.216786 -1.329820 39 1 0 -2.794841 0.038087 -2.528392 40 1 0 -5.988627 -1.401942 0.967919 41 1 0 -5.200517 -0.328881 -3.117458 42 1 0 -3.527681 2.261456 2.279939 43 1 0 3.074639 -1.355139 3.209628 44 1 0 -2.674795 4.499360 -1.124247 45 1 0 5.104045 -0.970098 2.275478 46 1 0 3.073636 -0.085830 -1.402996 47 1 0 7.234574 -0.252516 1.285405 48 1 0 5.227000 0.633334 -2.413266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429020 0.000000 3 F 8.732540 4.675546 0.000000 4 O 4.610895 4.267325 6.289843 0.000000 5 N 5.067347 3.584761 6.182869 2.934158 0.000000 6 N 2.560374 5.324337 8.704597 3.118259 4.785604 7 N 5.929275 4.713067 6.530911 2.781490 1.348967 8 N 7.147345 4.915309 6.331677 4.781020 2.188708 9 N 9.349953 12.820839 15.763666 9.517916 11.034069 10 C 3.857822 2.896538 5.667627 1.402176 2.473182 11 C 2.833109 3.104540 6.358261 2.388551 3.834090 12 C 3.665476 2.949879 6.381478 2.403529 1.446949 13 C 5.007369 2.370545 4.134373 2.416536 2.905296 14 C 3.915876 4.121002 6.385380 2.803173 5.017307 15 C 1.749067 4.142576 7.824175 3.020898 4.294380 16 C 5.218507 1.352190 3.587912 3.733132 3.451370 17 C 6.245475 3.614341 3.609503 2.743426 3.663152 18 C 2.536987 6.242578 9.959078 4.387963 5.630755 19 C 6.522254 2.333582 2.342320 4.862854 4.493590 20 C 7.387964 4.108671 2.352906 4.131668 4.659335 21 C 5.947344 3.760087 6.057405 4.198785 1.342230 22 C 1.712244 5.992487 10.132494 5.132865 5.850356 23 C 7.481950 3.589845 1.337420 4.990098 4.985762 24 C 3.978311 7.617116 11.115700 5.177404 6.576517 25 C 7.068721 5.329457 6.576877 4.018811 2.086508 26 C 4.705983 8.707104 12.419514 6.546079 7.708909 27 C 4.969020 8.038221 11.052603 4.886085 6.641540 28 C 6.079707 9.978875 13.521094 7.463409 8.720322 29 C 6.287102 9.399032 12.272160 6.053593 7.789234 30 C 6.764802 10.295572 13.459753 7.256804 8.761221 31 C 8.190137 11.684621 14.718292 8.480224 9.995455 32 H 2.772005 2.352178 6.055205 3.300943 4.102428 33 H 3.282733 3.886758 7.436451 2.583468 2.072628 34 H 3.387951 2.295872 6.353736 3.350895 2.058493 35 H 4.374431 4.970761 6.948083 2.510091 5.175723 36 H 4.787451 3.943190 5.453872 3.084149 5.164525 37 H 3.825912 4.633448 7.067804 3.834424 5.931540 38 H 5.200587 4.596396 6.395977 0.976267 2.442346 39 H 6.451726 4.489804 4.497199 2.318145 3.865735 40 H 6.925028 2.571051 2.606560 5.835773 5.191507 41 H 8.343610 5.192482 2.594902 4.753174 5.460644 42 H 5.848591 3.374637 6.074843 4.870515 2.131697 43 H 2.448293 6.801321 11.091040 6.176863 6.673034 44 H 8.005525 6.333133 7.070941 4.614867 3.127565 45 H 4.438825 8.683312 12.657648 7.046685 7.962936 46 H 4.892587 7.414961 10.127126 3.951802 5.979442 47 H 6.782688 10.838711 14.515742 8.504379 9.630533 48 H 7.110077 9.875977 12.391701 6.205740 8.090082 6 7 8 9 10 6 N 0.000000 7 N 5.072785 0.000000 8 N 6.940203 2.254099 0.000000 9 N 7.604354 10.639828 12.636674 0.000000 10 C 3.217734 2.972540 4.483154 10.352292 0.000000 11 C 2.491190 4.450861 5.924997 10.035686 1.560337 12 C 3.555364 2.423311 3.604869 10.380139 1.545643 13 C 4.660355 3.414763 4.374861 11.797653 1.533370 14 C 3.017793 5.374519 7.003104 10.081453 2.547822 15 C 1.296632 4.883448 6.480950 8.863269 2.551358 16 C 5.511297 4.288404 4.629070 12.897868 2.575567 17 C 5.487197 3.711992 4.708116 12.192216 2.545282 18 C 1.375665 5.969206 7.734283 6.862216 4.425932 19 C 6.841572 5.211315 5.172843 14.195844 3.864704 20 C 6.822386 4.735162 5.242023 13.547019 3.840310 21 C 6.031491 2.196793 1.321494 12.226771 3.589342 22 C 2.312736 6.456874 7.925811 7.773996 4.803511 23 C 7.385288 5.374211 5.438725 14.469242 4.330207 24 C 2.450212 6.675011 8.575186 5.392867 5.530115 25 C 6.382032 1.323146 1.351902 11.680723 4.115546 26 C 3.739032 7.857676 9.650197 4.830781 6.820967 27 C 2.823192 6.465123 8.545097 4.833850 5.580606 28 C 4.872160 8.708588 10.569430 3.508803 7.915596 29 C 4.207668 7.471078 9.567311 3.511695 6.871243 30 C 5.065346 8.540635 10.536358 2.591367 7.943093 31 C 6.460390 9.668694 11.670195 1.162167 9.259449 32 H 3.327432 4.964963 6.078418 10.930336 2.143537 33 H 2.933237 2.723847 4.167106 9.396768 2.156989 34 H 4.027888 3.299636 3.917585 11.056581 2.192821 35 H 2.780324 5.274870 7.146448 9.288890 2.819906 36 H 4.054362 5.497426 6.953285 11.040932 2.762343 37 H 3.255340 6.380584 7.964590 10.132155 3.498196 38 H 3.765667 1.930762 4.058495 9.666344 1.931965 39 H 5.256047 3.571034 4.960654 11.487494 2.702495 40 H 7.574478 6.041677 5.717783 15.035856 4.728089 41 H 7.565548 5.319021 5.839007 13.959548 4.710706 42 H 6.380444 3.225883 2.149958 12.836714 3.995462 43 H 3.356149 7.313546 8.666735 7.746662 5.822787 44 H 7.088912 2.102278 2.147719 11.841775 4.951012 45 H 4.102507 8.277266 9.913781 5.632718 7.117915 46 H 2.438710 5.715584 7.875757 5.656007 4.791400 47 H 5.840024 9.661677 11.448256 3.487803 8.898018 48 H 4.837746 7.602537 9.758156 3.493152 7.195250 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529497 3.898468 3.074132 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161110 3.095449 1.394543 3.839254 4.483233 17 C 3.559972 3.641990 1.396117 3.617957 4.908803 18 C 3.670325 4.422042 5.896725 4.272908 2.218035 19 C 4.437994 4.399611 2.449868 4.856647 5.819667 20 C 4.734102 4.806554 2.440365 4.676211 6.160447 21 C 4.890743 2.532265 3.596658 6.104877 5.421444 22 C 3.911260 4.560586 6.181612 4.754334 2.436683 23 C 5.066586 5.087672 2.796963 5.185884 6.520401 24 C 4.932974 5.536288 7.029425 5.321541 3.579920 25 C 5.633359 3.472238 4.210602 6.555709 6.139630 26 C 6.163793 6.680083 8.326397 6.593951 4.726973 27 C 5.207239 5.773417 7.034699 5.363797 4.112839 28 C 7.352835 7.802222 9.426208 7.666520 5.972773 29 C 6.568500 7.038812 8.302573 6.633461 5.497894 30 C 7.532609 7.964448 9.421625 7.689376 6.300909 31 C 8.906690 9.284930 10.719479 8.994744 7.711610 32 H 1.094934 2.821458 2.624948 2.153530 2.108753 33 H 2.799009 1.093227 3.462237 4.138170 2.571655 34 H 2.758719 1.090160 2.832785 4.230013 3.102876 35 H 2.161141 4.167659 3.546123 1.090867 2.735199 36 H 2.170873 4.236717 2.702658 1.093063 3.439532 37 H 2.163939 4.698977 4.014407 1.093096 2.718686 38 H 3.217230 2.403590 2.737858 3.769072 3.739954 39 H 3.742952 3.874243 2.127765 3.615121 4.931724 40 H 5.151445 5.082647 3.426008 5.639116 6.461140 41 H 5.616615 5.716583 3.426120 5.377873 7.018628 42 H 5.077138 2.872911 3.899646 6.379142 5.602052 43 H 4.946339 5.438195 7.182980 5.796187 3.496995 44 H 6.482404 4.455074 5.010494 7.271746 6.979126 45 H 6.352345 6.865317 8.598283 6.900639 4.858522 46 H 4.548564 5.164663 6.182637 4.602139 3.699442 47 H 8.294702 8.709972 10.413202 8.642008 6.871813 48 H 7.030921 7.466312 8.549181 6.963506 6.128558 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629997 6.807181 0.000000 19 C 1.384363 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714439 4.289741 6.801729 4.473762 4.969038 22 C 6.646060 7.284094 1.372708 7.997418 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901081 7.784277 1.469616 9.252398 9.152959 25 C 4.857986 4.332353 7.233956 5.526200 5.056883 26 C 9.115668 9.143706 2.510215 10.480817 10.508673 27 C 8.093047 7.557321 2.478432 9.395441 8.929848 28 C 10.307747 10.134314 3.778591 11.665632 11.512537 29 C 9.412006 8.723525 3.757900 10.697267 10.085672 30 C 10.446905 9.952362 4.270877 11.770305 11.326914 31 C 11.791049 11.168577 5.700055 13.099973 12.533398 32 H 2.737660 3.837111 4.307424 3.962270 4.801891 33 H 4.133945 4.488784 3.596633 5.466074 5.744832 34 H 2.891812 4.132057 4.747541 4.171612 5.127122 35 H 4.570477 3.837352 4.077923 5.591399 4.993597 36 H 3.384777 2.985133 5.339002 4.164547 3.833086 37 H 4.554604 4.616774 4.296729 5.514041 5.563910 38 H 4.020760 2.915582 4.908673 5.078332 4.234405 39 H 3.349589 1.084259 6.596233 3.866306 2.150506 40 H 2.152655 3.865446 8.640534 1.083350 3.409542 41 H 3.840761 2.165719 8.911893 3.398744 1.084071 42 H 3.636456 4.776070 7.073086 4.322429 5.333936 43 H 7.563842 8.323454 2.218186 8.904276 9.574161 44 H 5.746596 4.884030 7.942149 6.309448 5.514165 45 H 9.242915 9.538840 2.743589 10.610033 10.877464 46 H 7.324366 6.592425 2.662020 8.582356 7.954131 47 H 11.242287 11.166734 4.655877 12.608755 12.543529 48 H 9.749125 8.803100 4.626057 10.979827 10.132381 21 22 23 24 25 21 C 0.000000 22 C 6.856617 0.000000 23 C 5.027922 8.836932 0.000000 24 C 7.787370 2.539047 9.789185 0.000000 25 C 2.085868 7.650965 5.590529 7.917852 0.000000 26 C 8.848104 3.031421 11.092076 1.401956 9.051541 27 C 7.923539 3.772243 9.741351 1.401714 7.696910 28 C 9.877315 4.413750 12.193215 2.423510 9.866017 29 C 9.055555 4.954796 10.973646 2.423491 8.635016 30 C 9.976472 5.219104 12.145575 2.801503 9.681195 31 C 11.199233 6.624801 13.414717 4.230702 10.752572 32 H 4.928911 4.214641 4.827459 5.685282 6.023757 33 H 3.209965 3.808739 6.128321 4.610648 3.867727 34 H 2.647308 4.569331 5.117012 6.005589 4.132811 35 H 6.379166 4.855172 5.742105 4.875796 6.502385 36 H 6.126891 5.779572 4.328579 6.383525 6.555511 37 H 6.988800 4.638178 5.938283 5.353309 7.576503 38 H 3.680183 5.649365 5.132904 5.589710 3.148861 39 H 4.686700 7.264713 3.374555 7.403914 4.290620 40 H 4.977141 8.498057 2.161358 9.968080 6.266660 41 H 5.762191 9.422133 2.143135 9.827706 5.533414 42 H 1.081279 6.921038 5.115363 8.175712 3.145668 43 H 7.592581 1.080552 9.807615 2.948250 8.455358 44 H 3.131122 8.473479 6.180167 8.484983 1.081269 45 H 9.019579 2.736435 11.338952 2.163180 9.450123 46 H 7.299961 4.031000 8.831023 2.144392 6.966376 47 H 10.741961 5.077027 13.186278 3.407542 10.790494 48 H 9.367680 5.896306 11.124325 3.407547 8.717448 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717378 3.719227 2.451973 2.453296 1.429200 32 H 6.807101 6.131724 8.072740 7.510006 8.386004 33 H 5.703829 4.896783 6.796901 6.133117 6.987100 34 H 7.040971 6.451338 8.255429 7.757253 8.577406 35 H 6.207844 4.664930 7.145782 5.849123 6.997488 36 H 7.674450 6.347031 8.729946 7.584180 8.696149 37 H 6.505755 5.547804 7.602101 6.796717 7.734593 38 H 6.919740 5.225713 7.767024 6.298169 7.501558 39 H 8.792651 6.997602 9.675245 8.071266 9.359615 40 H 11.137684 10.219839 12.371579 11.549109 12.566154 41 H 11.208178 9.474960 12.139397 10.552938 11.846586 42 H 9.168358 8.474550 10.279010 9.663444 10.509711 43 H 2.925936 4.318178 4.261152 5.319268 5.301283 44 H 9.617394 8.113383 10.319555 8.928645 10.007989 45 H 1.085243 3.402721 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302480 3.269920 0.000000 34 H 9.937590 2.607891 1.781051 0.000000 35 H 8.238960 3.058901 4.231623 4.727256 0.000000 36 H 9.973965 2.502294 4.707786 4.531774 1.776983 37 H 9.043449 2.480500 4.849412 4.872998 1.774873 38 H 8.666290 4.031618 2.575998 3.457049 3.462726 39 H 10.507101 4.290945 4.522609 4.588530 3.514738 40 H 13.922597 4.492898 6.144045 4.650463 6.467540 41 H 12.990136 5.778974 6.599614 6.129385 5.550861 42 H 11.779400 4.885494 3.598454 2.547989 6.810838 43 H 6.636509 5.149126 4.649647 5.350342 5.912326 44 H 10.981432 6.956387 4.760064 5.184858 7.099867 45 H 4.581506 6.841112 5.912023 7.062853 6.674303 46 H 4.600254 5.557918 4.405620 5.942624 3.805848 47 H 2.671529 8.953383 7.688238 9.097374 8.165951 48 H 2.673887 8.037984 6.622976 8.282006 6.066623 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969677 4.804737 0.000000 39 H 3.118175 4.670086 2.432364 0.000000 40 H 4.977643 6.169031 6.054527 4.949560 0.000000 41 H 4.493123 6.262731 4.787562 2.503785 4.296846 42 H 6.390153 7.160939 4.508421 5.347941 4.604143 43 H 6.817049 5.601255 6.642728 8.325668 9.336500 44 H 7.238829 8.323603 3.674285 4.678568 7.084067 45 H 7.987576 6.718123 7.449254 9.299785 11.177815 46 H 5.512035 4.933309 4.312582 5.976696 9.459280 47 H 9.717372 8.516738 8.798575 10.733996 13.276860 48 H 7.828253 7.209875 6.383593 8.044720 11.889703 41 42 43 44 45 41 H 0.000000 42 H 6.216117 0.000000 43 H 10.467255 7.585163 0.000000 44 H 5.802075 4.162224 9.279742 0.000000 45 H 11.648129 9.216813 2.267020 10.098685 0.000000 46 H 8.453405 7.915247 4.784083 7.358405 4.293677 47 H 13.191759 11.096634 4.714178 11.250882 2.456486 48 H 10.495468 10.065852 6.340632 8.890787 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741971184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1681. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3495 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2433 767. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000170 -0.000000900 -0.000000581 2 9 0.000000049 -0.000000915 -0.000000234 3 9 0.000000254 0.000000148 -0.000000207 4 8 0.000000163 0.000000299 0.000000222 5 7 0.000000037 -0.000000523 0.000000969 6 7 0.000000096 0.000000211 -0.000000530 7 7 0.000000006 0.000000084 0.000001044 8 7 -0.000000173 -0.000000666 0.000001721 9 7 -0.000000048 0.000001087 0.000000273 10 6 -0.000000152 0.000000120 -0.000000130 11 6 -0.000000009 -0.000000207 -0.000000616 12 6 -0.000000012 -0.000000456 0.000000519 13 6 0.000000023 -0.000000048 -0.000000099 14 6 0.000000148 0.000000202 -0.000001016 15 6 0.000000045 -0.000000495 -0.000000332 16 6 -0.000000233 -0.000000420 -0.000000381 17 6 -0.000000037 0.000000439 -0.000000022 18 6 0.000000033 -0.000000457 -0.000000311 19 6 0.000000407 -0.000000383 -0.000000087 20 6 0.000000035 0.000000538 -0.000000039 21 6 -0.000000393 -0.000000511 0.000000980 22 6 0.000000066 -0.000000740 -0.000000487 23 6 -0.000000302 0.000000048 -0.000000311 24 6 0.000000109 0.000000060 -0.000000111 25 6 -0.000000423 0.000000048 0.000001524 26 6 0.000000179 -0.000000167 -0.000000172 27 6 0.000000067 0.000000656 -0.000000461 28 6 -0.000000028 0.000000064 0.000000015 29 6 -0.000000103 0.000000763 0.000000067 30 6 0.000000063 0.000000637 -0.000000095 31 6 -0.000000277 0.000000915 0.000000229 32 1 0.000000168 -0.000000371 -0.000000719 33 1 0.000000009 -0.000000506 0.000000411 34 1 0.000000053 -0.000000795 0.000000155 35 1 0.000000112 0.000000653 -0.000000775 36 1 0.000000182 0.000000434 -0.000000910 37 1 0.000000166 0.000000234 -0.000001265 38 1 -0.000000277 0.000000436 0.000000553 39 1 -0.000000017 0.000000838 0.000000088 40 1 0.000000051 -0.000000726 -0.000000430 41 1 -0.000000076 0.000000889 -0.000000072 42 1 -0.000000006 -0.000001040 0.000000850 43 1 0.000000121 -0.000001053 -0.000000545 44 1 -0.000000253 0.000000265 0.000001778 45 1 0.000000087 -0.000000515 -0.000000423 46 1 -0.000000013 0.000000681 -0.000000032 47 1 0.000000032 -0.000000059 -0.000000149 48 1 -0.000000100 0.000001204 0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001778 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000079 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 20 62 DE= 5.55D-11 DEPred=-4.00D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= -1 0 Eigenvalues --- 0.00198 0.00248 0.00314 0.00381 0.00545 Eigenvalues --- 0.00595 0.00961 0.01261 0.01499 0.01639 Eigenvalues --- 0.01816 0.01949 0.02015 0.02066 0.02079 Eigenvalues --- 0.02137 0.02144 0.02175 0.02175 0.02186 Eigenvalues --- 0.02207 0.02210 0.02212 0.02238 0.02248 Eigenvalues --- 0.02268 0.02276 0.02291 0.02391 0.02465 Eigenvalues --- 0.02498 0.02520 0.02795 0.02894 0.03915 Eigenvalues --- 0.04874 0.04927 0.05344 0.05581 0.05638 Eigenvalues --- 0.05712 0.05860 0.06044 0.06552 0.06614 Eigenvalues --- 0.07112 0.08285 0.08328 0.09371 0.12518 Eigenvalues --- 0.14443 0.14941 0.15410 0.15983 0.15998 Eigenvalues --- 0.15999 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16028 0.16057 0.16209 0.16826 0.17300 Eigenvalues --- 0.17832 0.18855 0.20871 0.22002 0.22200 Eigenvalues --- 0.22648 0.22987 0.23318 0.24039 0.24185 Eigenvalues --- 0.24405 0.24723 0.24865 0.25006 0.25122 Eigenvalues --- 0.25175 0.25544 0.25857 0.26765 0.27294 Eigenvalues --- 0.27840 0.28806 0.29392 0.30954 0.31528 Eigenvalues --- 0.32014 0.33010 0.33715 0.34445 0.34497 Eigenvalues --- 0.34511 0.34552 0.34794 0.35223 0.35343 Eigenvalues --- 0.35406 0.35429 0.35466 0.35522 0.35578 Eigenvalues --- 0.35611 0.35646 0.35871 0.35942 0.36051 Eigenvalues --- 0.36327 0.41119 0.42132 0.42509 0.42552 Eigenvalues --- 0.43062 0.44364 0.45132 0.45646 0.46462 Eigenvalues --- 0.46765 0.47001 0.47585 0.47733 0.47841 Eigenvalues --- 0.48801 0.49143 0.49912 0.51238 0.52581 Eigenvalues --- 0.53718 0.54080 0.56345 0.57001 0.61236 Eigenvalues --- 0.64153 0.67034 1.26890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-9.42761484D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52629 0.47371 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 -0.00000 -0.00000 0.00000 0.00000 3.23567 R3 2.55527 0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 -0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 -0.00000 0.00000 -0.00000 2.64973 R6 1.84488 0.00000 -0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 -0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 -0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 -0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 -0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 -0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 -0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 -0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 -0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 -0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 -0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 0.00000 -0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 -0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 -0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 -0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 -0.00000 0.00000 0.00000 2.04723 R36 2.61881 0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 -0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 -0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64885 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 0.00000 -0.00000 0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 -0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 -0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 -0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 -0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 -0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 -0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 -0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 -0.00000 0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 -0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 -0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 -0.00000 -0.00000 0.00000 -0.00000 1.78997 A9 1.87350 0.00000 -0.00000 0.00000 -0.00000 1.87350 A10 1.90501 0.00000 -0.00000 0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 -0.00000 0.00000 0.00000 1.96730 A17 1.85596 -0.00000 -0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 -0.00000 -0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 -0.00000 0.00000 0.00000 1.94475 A22 1.89472 0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 -0.00000 -0.00000 0.00000 -0.00000 1.87843 A24 1.89247 -0.00000 -0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 -0.00000 0.00000 -0.00000 0.00000 1.94473 A26 1.90797 0.00000 -0.00000 0.00000 0.00000 1.90797 A27 2.14907 0.00000 0.00000 -0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 -0.00000 -0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93100 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 -0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 -0.00000 0.00000 0.00000 1.89267 A36 1.98248 0.00000 -0.00000 0.00000 0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 -0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 0.00000 -0.00000 0.00000 0.00000 2.08238 A40 2.04235 -0.00000 -0.00000 0.00000 0.00000 2.04235 A41 2.15845 0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 0.00000 -0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A44 2.09704 0.00000 -0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 -0.00000 0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 -0.00000 0.00000 0.00000 2.07441 A47 2.20868 0.00000 0.00000 -0.00000 0.00000 2.20868 A48 2.04932 0.00000 -0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 -0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 -0.00000 0.00000 0.00000 2.12267 A53 2.09248 -0.00000 -0.00000 0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A55 2.14367 -0.00000 -0.00000 0.00000 -0.00000 2.14367 A56 2.21086 -0.00000 0.00000 -0.00000 -0.00000 2.21086 A57 1.92267 0.00000 0.00000 -0.00000 0.00000 1.92267 A58 2.10837 -0.00000 -0.00000 0.00000 -0.00000 2.10837 A59 2.25213 -0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 -0.00000 0.00000 0.00000 2.08619 A62 2.12735 -0.00000 -0.00000 -0.00000 -0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 0.00000 2.12710 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 -0.00000 0.00000 -0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 0.00000 -0.00000 0.00000 0.00000 2.15643 A69 2.10937 -0.00000 0.00000 -0.00000 0.00000 2.10937 A70 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A71 2.07382 0.00000 -0.00000 -0.00000 -0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 0.00000 2.10847 A73 2.07087 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.101143D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726726 2.571936 2 9 0 -3.562985 -1.071723 1.753732 3 9 0 -7.004189 -1.083826 -1.411500 4 8 0 -0.860876 0.258426 -1.269408 5 7 0 -2.103442 2.031832 0.710581 6 7 0 1.541894 -1.033031 0.241346 7 7 0 -1.798960 2.729497 -0.403091 8 7 0 -3.482885 3.731119 0.711411 9 7 0 8.620906 0.986223 -1.665590 10 6 0 -1.547673 -0.221130 -0.144938 11 6 0 -0.889169 -1.576766 0.259135 12 6 0 -1.407275 0.798718 1.007977 13 6 0 -3.027266 -0.455958 -0.471874 14 6 0 -0.801483 -2.524474 -0.938163 15 6 0 0.471840 -1.400764 0.874601 16 6 0 -3.961824 -0.867178 0.477995 17 6 0 -3.505986 -0.269881 -1.770082 18 6 0 2.641012 -0.979580 1.066899 19 6 0 -5.299325 -1.084664 0.194707 20 6 0 -4.839762 -0.476110 -2.105836 21 6 0 -3.110412 2.639877 1.357013 22 6 0 2.392179 -1.322876 2.372486 23 6 0 -5.716756 -0.880297 -1.111859 24 6 0 3.933574 -0.568408 0.501219 25 6 0 -2.655852 3.736680 -0.357993 26 6 0 5.117453 -0.612725 1.250850 27 6 0 3.990422 -0.117224 -0.824679 28 6 0 6.322806 -0.213596 0.698911 29 6 0 5.191540 0.283520 -1.386916 30 6 0 6.367420 0.238939 -0.627056 31 6 0 7.609980 0.651019 -1.200508 32 1 0 -1.538712 -2.019644 1.021259 33 1 0 -0.345892 1.022469 1.144163 34 1 0 -1.815370 0.405588 1.939296 35 1 0 -0.137768 -2.106994 -1.696571 36 1 0 -1.789399 -2.680584 -1.379115 37 1 0 -0.406964 -3.493556 -0.621789 38 1 0 -1.036870 1.216798 -1.329813 39 1 0 -2.794839 0.038102 -2.528392 40 1 0 -5.988627 -1.401947 0.967908 41 1 0 -5.200514 -0.328865 -3.117462 42 1 0 -3.527683 2.261437 2.279960 43 1 0 3.074638 -1.355142 3.209624 44 1 0 -2.674815 4.499365 -1.124214 45 1 0 5.104027 -0.969987 2.275514 46 1 0 3.073657 -0.085931 -1.403033 47 1 0 7.234559 -0.252421 1.285437 48 1 0 5.227025 0.633219 -2.413306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732540 4.675545 0.000000 4 O 4.610892 4.267325 6.289843 0.000000 5 N 5.067338 3.584757 6.182870 2.934160 0.000000 6 N 2.560373 5.324340 8.704597 3.118260 4.785607 7 N 5.929270 4.713062 6.530906 2.781492 1.348967 8 N 7.147335 4.915297 6.331670 4.781022 2.188708 9 N 9.349953 12.820846 15.763669 9.517922 11.034089 10 C 3.857818 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104543 6.358261 2.388551 3.834090 12 C 3.665468 2.949879 6.381480 2.403528 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905296 14 C 3.915879 4.121004 6.385380 2.803174 5.017308 15 C 1.749067 4.142578 7.824176 3.020897 4.294380 16 C 5.218506 1.352190 3.587912 3.733133 3.451368 17 C 6.245474 3.614341 3.609503 2.743426 3.663155 18 C 2.536987 6.242580 9.959077 4.387961 5.630755 19 C 6.522254 2.333582 2.342320 4.862854 4.493589 20 C 7.387963 4.108672 2.352906 4.131669 4.659337 21 C 5.947333 3.760078 6.057403 4.198786 1.342230 22 C 1.712244 5.992488 10.132493 5.132862 5.850350 23 C 7.481950 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617120 11.115701 5.177405 6.576522 25 C 7.068714 5.329448 6.576868 4.018814 2.086508 26 C 4.705983 8.707099 12.419511 6.546070 7.708884 27 C 4.969022 8.038235 11.052608 4.886102 6.641584 28 C 6.079707 9.978872 13.521092 7.463402 8.720306 29 C 6.287104 9.399045 12.272165 6.053608 7.789277 30 C 6.764803 10.295578 13.459754 7.256808 8.761235 31 C 8.190137 11.684628 14.718293 8.480229 9.995473 32 H 2.772006 2.352180 6.055205 3.300942 4.102425 33 H 3.282726 3.886760 7.436452 2.583466 2.072628 34 H 3.387939 2.295875 6.353741 3.350894 2.058493 35 H 4.374432 4.970764 6.948085 2.510094 5.175726 36 H 4.787454 3.943192 5.453872 3.084148 5.164524 37 H 3.825917 4.633449 7.067802 3.834426 5.931539 38 H 5.200586 4.596394 6.395970 0.976267 2.442348 39 H 6.451724 4.489805 4.497199 2.318145 3.865738 40 H 6.925029 2.571052 2.606559 5.835774 5.191505 41 H 8.343609 5.192482 2.594902 4.753175 5.460647 42 H 5.848577 3.374629 6.074846 4.870515 2.131697 43 H 2.448293 6.801322 11.091039 6.176860 6.673029 44 H 8.005519 6.333123 7.070929 4.614869 3.127565 45 H 4.438825 8.683300 12.657643 7.046669 7.962885 46 H 4.892589 7.414983 10.127134 3.951834 5.979518 47 H 6.782687 10.838704 14.515737 8.504367 9.630500 48 H 7.110079 9.875997 12.391709 6.205764 8.090150 6 7 8 9 10 6 N 0.000000 7 N 5.072792 0.000000 8 N 6.940208 2.254099 0.000000 9 N 7.604354 10.639855 12.636706 0.000000 10 C 3.217736 2.972540 4.483152 10.352298 0.000000 11 C 2.491190 4.450862 5.924995 10.035686 1.560337 12 C 3.555366 2.423311 3.604869 10.380151 1.545644 13 C 4.660356 3.414761 4.374856 11.797658 1.533371 14 C 3.017791 5.374521 7.003103 10.081446 2.547822 15 C 1.296632 4.883451 6.480950 8.863269 2.551359 16 C 5.511299 4.288399 4.629061 12.897873 2.575567 17 C 5.487197 3.711991 4.708115 12.192219 2.545282 18 C 1.375665 5.969210 7.734285 6.862216 4.425932 19 C 6.841573 5.211309 5.172834 14.195848 3.864704 20 C 6.822386 4.735160 5.242021 13.547022 3.840311 21 C 6.031493 2.196794 1.321494 12.226795 3.589341 22 C 2.312736 6.456872 7.925806 7.773997 4.803509 23 C 7.385289 5.374207 5.438719 14.469245 4.330207 24 C 2.450213 6.675021 8.575195 5.392867 5.530117 25 C 6.382039 1.323146 1.351902 11.680757 4.115545 26 C 3.739035 7.857655 9.650170 4.830780 6.820959 27 C 2.823190 6.465176 8.545152 4.833850 5.580622 28 C 4.872161 8.708575 10.569413 3.508803 7.915591 29 C 4.207666 7.471131 9.567369 3.511695 6.871257 30 C 5.065346 8.540656 10.536381 2.591367 7.943098 31 C 6.460390 9.668718 11.670223 1.162168 9.259454 32 H 3.327431 4.964962 6.078412 10.930335 2.143536 33 H 2.933239 2.723848 4.167108 9.396781 2.156988 34 H 4.027887 3.299636 3.917584 11.056590 2.192821 35 H 2.780321 5.274875 7.146451 9.288881 2.819908 36 H 4.054360 5.497426 6.953282 11.040923 2.762343 37 H 3.255339 6.380586 7.964587 10.132145 3.498196 38 H 3.765673 1.930765 4.058497 9.666362 1.931964 39 H 5.256047 3.571034 4.960656 11.487497 2.702495 40 H 7.574480 6.041671 5.717771 15.035861 4.728089 41 H 7.565547 5.319019 5.839007 13.959550 4.710706 42 H 6.380445 3.225883 2.149958 12.836734 3.995460 43 H 3.356149 7.313545 8.666730 7.746663 5.822785 44 H 7.088921 2.102278 2.147719 11.841815 4.951011 45 H 4.102512 8.277218 9.913721 5.632717 7.117899 46 H 2.438705 5.715673 7.875849 5.656007 4.791428 47 H 5.840026 9.661647 11.448218 3.487802 8.898008 48 H 4.837743 7.602619 9.758246 3.493153 7.195272 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074133 0.000000 15 C 1.504035 2.895961 3.866445 2.483987 0.000000 16 C 3.161112 3.095450 1.394543 3.839256 4.483234 17 C 3.559972 3.641991 1.396117 3.617957 4.908803 18 C 3.670325 4.422041 5.896725 4.272908 2.218035 19 C 4.437995 4.399612 2.449868 4.856648 5.819667 20 C 4.734102 4.806556 2.440365 4.676211 6.160447 21 C 4.890740 2.532265 3.596656 6.104876 5.421442 22 C 3.911260 4.560581 6.181610 4.754336 2.436683 23 C 5.066586 5.087674 2.796963 5.185884 6.520402 24 C 4.932974 5.536290 7.029427 5.321539 3.579921 25 C 5.633358 3.472238 4.210597 6.555710 6.139632 26 C 6.163796 6.680063 8.326392 6.593965 4.726974 27 C 5.207237 5.773449 7.034710 5.363775 4.112839 28 C 7.352837 7.802208 9.426204 7.666529 5.972774 29 C 6.568497 7.038842 8.302583 6.633440 5.497893 30 C 7.532609 7.964457 9.421628 7.689370 6.300909 31 C 8.906689 9.284940 10.719483 8.994737 7.711610 32 H 1.094934 2.821456 2.624948 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138170 2.571655 34 H 2.758717 1.090160 2.832788 4.230012 3.102872 35 H 2.161141 4.167661 3.546125 1.090867 2.735198 36 H 2.170873 4.236717 2.702658 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718687 38 H 3.217230 2.403591 2.737854 3.769073 3.739957 39 H 3.742951 3.874245 2.127765 3.615120 4.931723 40 H 5.151447 5.082649 3.426008 5.639117 6.461142 41 H 5.616615 5.716586 3.426120 5.377873 7.018628 42 H 5.077135 2.872911 3.899646 6.379140 5.602048 43 H 4.946339 5.438190 7.182979 5.796188 3.496994 44 H 6.482404 4.455074 5.010488 7.271747 6.979128 45 H 6.352351 6.865277 8.598272 6.900667 4.858526 46 H 4.548558 5.164720 6.182656 4.602098 3.699440 47 H 8.294705 8.709947 10.413194 8.642025 6.871814 48 H 7.030917 7.466358 8.549197 6.963475 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629999 6.807181 0.000000 19 C 1.384363 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714433 4.289743 6.801728 4.473757 4.969039 22 C 6.646059 7.284093 1.372708 7.997418 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901083 7.784277 1.469617 9.252399 9.152960 25 C 4.857978 4.332350 7.233961 5.526190 5.056878 26 C 9.115664 9.143701 2.510216 10.480813 10.508670 27 C 8.093059 7.557329 2.478433 9.395450 8.929855 28 C 10.307744 10.134310 3.778591 11.665629 11.512534 29 C 9.412017 8.723532 3.757901 10.697275 10.085677 30 C 10.446909 9.952364 4.270877 11.770308 11.326915 31 C 11.791054 11.168580 5.700055 13.099976 12.533400 32 H 2.737661 3.837111 4.307424 3.962271 4.801891 33 H 4.133946 4.488785 3.596632 5.466075 5.744833 34 H 2.891816 4.132060 4.747537 4.171616 5.127127 35 H 4.570480 3.837354 4.077921 5.591401 4.993599 36 H 3.384778 2.985132 5.339001 4.164547 3.833085 37 H 4.554604 4.616773 4.296731 5.514039 5.563908 38 H 4.020756 2.915576 4.908677 5.078327 4.234399 39 H 3.349589 1.084259 6.596231 3.866306 2.150506 40 H 2.152655 3.865446 8.640536 1.083350 3.409542 41 H 3.840761 2.165719 8.911893 3.398744 1.084071 42 H 3.636453 4.776073 7.073083 4.322428 5.333940 43 H 7.563842 8.323453 2.218187 8.904276 9.574160 44 H 5.746586 4.884025 7.942155 6.309436 5.514157 45 H 9.242905 9.538832 2.743590 10.610025 10.877457 46 H 7.324385 6.592440 2.662020 8.582370 7.954142 47 H 11.242280 11.166727 4.655877 12.608749 12.543523 48 H 9.749141 8.803113 4.626057 10.979840 10.132390 21 22 23 24 25 21 C 0.000000 22 C 6.856610 0.000000 23 C 5.027920 8.836932 0.000000 24 C 7.787375 2.539047 9.789186 0.000000 25 C 2.085868 7.650963 5.590521 7.917863 0.000000 26 C 8.848076 3.031419 11.092073 1.401956 9.051518 27 C 7.923586 3.772246 9.741358 1.401714 7.696969 28 C 9.877297 4.413749 12.193212 2.423510 9.866003 29 C 9.055604 4.954798 10.973652 2.423491 8.635077 30 C 9.976489 5.219105 12.145577 2.801503 9.681220 31 C 11.199253 6.624802 13.414719 4.230702 10.752602 32 H 4.928905 4.214641 4.827459 5.685283 6.023753 33 H 3.209967 3.808733 6.128323 4.610650 3.867729 34 H 2.647307 4.569322 5.117017 6.005588 4.132810 35 H 6.379167 4.855172 5.742107 4.875792 6.502389 36 H 6.126889 5.779573 4.328578 6.383523 6.555509 37 H 6.988798 4.638182 5.938282 5.353308 7.576503 38 H 3.680185 5.649365 5.132898 5.589718 3.148864 39 H 4.686703 7.264710 3.374555 7.403914 4.290620 40 H 4.977135 8.498059 2.161357 9.968082 6.266649 41 H 5.762194 9.422132 2.143135 9.827705 5.533410 42 H 1.081279 6.921028 5.115366 8.175714 3.145668 43 H 7.592574 1.080552 9.807614 2.948251 8.455356 44 H 3.131122 8.473478 6.180155 8.484996 1.081269 45 H 9.019522 2.736431 11.338946 2.163181 9.450069 46 H 7.300041 4.031003 8.831034 2.144392 6.966473 47 H 10.741924 5.077026 13.186273 3.407542 10.790460 48 H 9.367755 5.896309 11.124335 3.407547 8.717542 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131721 8.072743 7.510003 8.386004 33 H 5.703804 4.896821 6.796884 6.133152 6.987109 34 H 7.040949 6.451365 8.255413 7.757278 8.577411 35 H 6.207856 4.664904 7.145789 5.849099 6.997480 36 H 7.674462 6.347010 8.729954 7.584160 8.696143 37 H 6.505778 5.547773 7.602117 6.796688 7.734586 38 H 6.919730 5.225748 7.767018 6.298203 7.501572 39 H 8.792646 6.997609 9.675241 8.071273 9.359615 40 H 11.137682 10.219848 12.371577 11.549118 12.566158 41 H 11.208174 9.474964 12.139394 10.552942 11.846587 42 H 9.168329 8.474592 10.278990 9.663487 10.509724 43 H 2.925932 4.318183 4.261150 5.319273 5.301286 44 H 9.617372 8.113446 10.319543 8.928713 10.008018 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871878 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302491 3.269920 0.000000 34 H 9.937597 2.607888 1.781051 0.000000 35 H 8.238951 3.058901 4.231622 4.727256 0.000000 36 H 9.973957 2.502295 4.707785 4.531774 1.776983 37 H 9.043440 2.480500 4.849412 4.872996 1.774874 38 H 8.666305 4.031617 2.575999 3.457050 3.462729 39 H 10.507103 4.290944 4.522608 4.588533 3.514740 40 H 13.922601 4.492899 6.144048 4.650468 6.467542 41 H 12.990137 5.778974 6.599614 6.129390 5.550863 42 H 11.779416 4.885487 3.598454 2.547988 6.810838 43 H 6.636511 5.149126 4.649643 5.350334 5.912325 44 H 10.981467 6.956383 4.760066 5.184858 7.099873 45 H 4.581505 6.841119 5.911975 7.062811 6.674328 46 H 4.600254 5.557912 4.405687 5.942671 3.805800 47 H 2.671529 8.953387 7.688207 9.097347 8.165966 48 H 2.673887 8.037979 6.623028 8.282046 6.066587 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969674 4.804739 0.000000 39 H 3.118173 4.670085 2.432359 0.000000 40 H 4.977645 6.169030 6.054523 4.949560 0.000000 41 H 4.493121 6.262729 4.787556 2.503785 4.296846 42 H 6.390150 7.160934 4.508423 5.347945 4.604140 43 H 6.817050 5.601258 6.642730 8.325666 9.336501 44 H 7.238826 8.323604 3.674287 4.678567 7.084053 45 H 7.987601 6.718168 7.449230 9.299776 11.177808 46 H 5.511997 4.933252 4.312644 5.976710 9.459295 47 H 9.717388 8.516767 8.798561 10.733989 13.276855 48 H 7.828221 7.209829 6.383643 8.044732 11.889717 41 42 43 44 45 41 H 0.000000 42 H 6.216123 0.000000 43 H 10.467254 7.585154 0.000000 44 H 5.802068 4.162224 9.279742 0.000000 45 H 11.648124 9.216753 2.267008 10.098631 0.000000 46 H 8.453413 7.915319 4.784089 7.358507 4.293678 47 H 13.191755 11.096594 4.714173 11.250848 2.456485 48 H 10.495475 10.065920 6.340639 8.890890 4.956857 46 47 48 46 H 0.000000 47 H 4.956682 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757728 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740356508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1634 1441. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 818 240. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000176 -0.000000934 -0.000000578 2 9 0.000000094 -0.000000888 -0.000000319 3 9 0.000000033 0.000000126 -0.000000276 4 8 -0.000000059 0.000000464 0.000000187 5 7 0.000000084 -0.000000448 0.000000688 6 7 -0.000000009 -0.000000070 -0.000000340 7 7 -0.000000314 0.000000047 0.000001266 8 7 -0.000000220 -0.000000314 0.000001377 9 7 -0.000000075 0.000001163 0.000000261 10 6 0.000000016 -0.000000012 -0.000000044 11 6 0.000000162 -0.000000220 -0.000000541 12 6 -0.000000051 -0.000000458 0.000000367 13 6 0.000000071 -0.000000006 0.000000041 14 6 0.000000102 0.000000371 -0.000000839 15 6 0.000000052 -0.000000248 -0.000000622 16 6 0.000000134 -0.000000398 -0.000000216 17 6 -0.000000080 0.000000467 -0.000000096 18 6 0.000000203 -0.000000203 -0.000000298 19 6 -0.000000055 -0.000000397 -0.000000381 20 6 0.000000020 0.000000525 -0.000000082 21 6 -0.000000160 -0.000000696 0.000001067 22 6 0.000000069 -0.000000770 -0.000000604 23 6 0.000000049 0.000000074 -0.000000127 24 6 -0.000000036 0.000000019 -0.000000282 25 6 -0.000000198 -0.000000074 0.000001512 26 6 -0.000000004 -0.000000176 -0.000000322 27 6 0.000000014 0.000000505 0.000000045 28 6 0.000000075 0.000000118 -0.000000235 29 6 -0.000000055 0.000000853 0.000000046 30 6 -0.000000072 0.000000582 0.000000107 31 6 -0.000000050 0.000000867 0.000000171 32 1 0.000000108 -0.000000503 -0.000000710 33 1 -0.000000061 -0.000000472 0.000000422 34 1 -0.000000001 -0.000000845 0.000000258 35 1 0.000000098 0.000000628 -0.000000783 36 1 0.000000111 0.000000405 -0.000000972 37 1 0.000000203 0.000000201 -0.000001301 38 1 -0.000000095 0.000000419 0.000000504 39 1 -0.000000055 0.000000801 0.000000087 40 1 0.000000107 -0.000000718 -0.000000388 41 1 -0.000000022 0.000000877 0.000000022 42 1 -0.000000132 -0.000001144 0.000001049 43 1 0.000000115 -0.000001061 -0.000000526 44 1 -0.000000301 0.000000253 0.000001837 45 1 0.000000099 -0.000000585 -0.000000402 46 1 -0.000000029 0.000000728 -0.000000051 47 1 0.000000013 -0.000000080 -0.000000190 48 1 -0.000000070 0.000001228 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001837 RMS 0.000000510 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 0.000000033 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 63 DE= -4.00D-11 DEPred=-3.10D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 -1 0 Eigenvalues --- 0.00151 0.00232 0.00300 0.00375 0.00540 Eigenvalues --- 0.00582 0.00957 0.01251 0.01501 0.01623 Eigenvalues --- 0.01812 0.01932 0.02012 0.02065 0.02079 Eigenvalues --- 0.02136 0.02142 0.02171 0.02176 0.02186 Eigenvalues --- 0.02205 0.02207 0.02211 0.02238 0.02248 Eigenvalues --- 0.02268 0.02276 0.02291 0.02395 0.02467 Eigenvalues --- 0.02495 0.02520 0.02789 0.02894 0.03907 Eigenvalues --- 0.04858 0.04926 0.05269 0.05576 0.05636 Eigenvalues --- 0.05710 0.05833 0.06016 0.06560 0.06599 Eigenvalues --- 0.07062 0.08255 0.08337 0.09314 0.12516 Eigenvalues --- 0.14064 0.15068 0.15315 0.15973 0.15986 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16017 Eigenvalues --- 0.16023 0.16056 0.16185 0.16780 0.17245 Eigenvalues --- 0.17851 0.18786 0.20546 0.21959 0.22221 Eigenvalues --- 0.22646 0.23037 0.23257 0.23957 0.24187 Eigenvalues --- 0.24442 0.24683 0.24838 0.25003 0.25063 Eigenvalues --- 0.25201 0.25548 0.25853 0.26783 0.27304 Eigenvalues --- 0.27862 0.28779 0.29355 0.31057 0.31500 Eigenvalues --- 0.32021 0.33029 0.33464 0.34420 0.34499 Eigenvalues --- 0.34506 0.34547 0.34795 0.35035 0.35332 Eigenvalues --- 0.35406 0.35430 0.35472 0.35503 0.35545 Eigenvalues --- 0.35610 0.35642 0.35875 0.35936 0.36060 Eigenvalues --- 0.36291 0.40983 0.42171 0.42531 0.42686 Eigenvalues --- 0.43033 0.44443 0.45041 0.45634 0.46102 Eigenvalues --- 0.46514 0.46770 0.47501 0.47709 0.47808 Eigenvalues --- 0.48753 0.49143 0.49856 0.51187 0.52510 Eigenvalues --- 0.53685 0.54033 0.56155 0.56995 0.61077 Eigenvalues --- 0.64142 0.67008 1.26761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.15441743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79608 0.20392 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 -0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 -0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 -0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 -0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 -0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 0.00000 2.73434 R9 2.53645 0.00000 -0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 -0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 -0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 0.00000 2.55472 R15 2.19618 0.00000 -0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 -0.00000 0.00000 0.00000 2.94861 R17 2.92084 -0.00000 -0.00000 0.00000 -0.00000 2.92084 R18 2.89765 -0.00000 -0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 -0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 -0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 -0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63531 -0.00000 -0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 -0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 -0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D119 3.13648 -0.00000 -0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 -0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 -0.00000 0.00000 -3.14083 D124 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.879756D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726713 2.571941 2 9 0 -3.562987 -1.071725 1.753731 3 9 0 -7.004185 -1.083835 -1.411508 4 8 0 -0.860875 0.258431 -1.269403 5 7 0 -2.103448 2.031834 0.710583 6 7 0 1.541895 -1.033029 0.241349 7 7 0 -1.798963 2.729501 -0.403087 8 7 0 -3.482897 3.731116 0.711407 9 7 0 8.620909 0.986210 -1.665598 10 6 0 -1.547673 -0.221127 -0.144934 11 6 0 -0.889167 -1.576762 0.259139 12 6 0 -1.407280 0.798722 1.007981 13 6 0 -3.027265 -0.455957 -0.471873 14 6 0 -0.801481 -2.524470 -0.938159 15 6 0 0.471842 -1.400758 0.874605 16 6 0 -3.961824 -0.867180 0.477993 17 6 0 -3.505983 -0.269881 -1.770082 18 6 0 2.641014 -0.979576 1.066900 19 6 0 -5.299324 -1.084669 0.194703 20 6 0 -4.839757 -0.476113 -2.105839 21 6 0 -3.110424 2.639875 1.357009 22 6 0 2.392180 -1.322866 2.372489 23 6 0 -5.716753 -0.880303 -1.111864 24 6 0 3.933576 -0.568408 0.501218 25 6 0 -2.655860 3.736680 -0.357994 26 6 0 5.117458 -0.612739 1.250844 27 6 0 3.990421 -0.117214 -0.824676 28 6 0 6.322811 -0.213614 0.698904 29 6 0 5.191540 0.283527 -1.386914 30 6 0 6.367423 0.238932 -0.627060 31 6 0 7.609983 0.651009 -1.200513 32 1 0 -1.538710 -2.019640 1.021264 33 1 0 -0.345897 1.022475 1.144169 34 1 0 -1.815376 0.405591 1.939299 35 1 0 -0.137767 -2.106989 -1.696567 36 1 0 -1.789397 -2.680583 -1.379109 37 1 0 -0.406958 -3.493551 -0.621785 38 1 0 -1.036870 1.216802 -1.329808 39 1 0 -2.794835 0.038105 -2.528391 40 1 0 -5.988627 -1.401954 0.967903 41 1 0 -5.200508 -0.328868 -3.117466 42 1 0 -3.527699 2.261432 2.279954 43 1 0 3.074639 -1.355129 3.209628 44 1 0 -2.674822 4.499366 -1.124214 45 1 0 5.104034 -0.970011 2.275505 46 1 0 3.073655 -0.085911 -1.403026 47 1 0 7.234566 -0.252450 1.285425 48 1 0 5.227023 0.633234 -2.413302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429023 0.000000 3 F 8.732541 4.675546 0.000000 4 O 4.610888 4.267325 6.289843 0.000000 5 N 5.067336 3.584758 6.182870 2.934159 0.000000 6 N 2.560374 5.324343 8.704597 3.118260 4.785613 7 N 5.929266 4.713063 6.530909 2.781492 1.348967 8 N 7.147334 4.915297 6.331665 4.781020 2.188708 9 N 9.349953 12.820851 15.763667 9.517923 11.034101 10 C 3.857817 2.896539 5.667626 1.402176 2.473181 11 C 2.833109 3.104542 6.358260 2.388551 3.834090 12 C 3.665466 2.949880 6.381480 2.403528 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905296 14 C 3.915881 4.121002 6.385376 2.803175 5.017307 15 C 1.749067 4.142580 7.824175 3.020896 4.294381 16 C 5.218508 1.352190 3.587912 3.733132 3.451368 17 C 6.245473 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242584 9.959078 4.387960 5.630761 19 C 6.522256 2.333582 2.342320 4.862854 4.493589 20 C 7.387963 4.108671 2.352906 4.131669 4.659337 21 C 5.947333 3.760077 6.057398 4.198784 1.342230 22 C 1.712244 5.992491 10.132494 5.132859 5.850352 23 C 7.481951 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617124 11.115701 5.177405 6.576531 25 C 7.068711 5.329448 6.576867 4.018812 2.086508 26 C 4.705983 8.707106 12.419512 6.546071 7.708900 27 C 4.969021 8.038237 11.052606 4.886099 6.641587 28 C 6.079707 9.978879 13.521092 7.463404 8.720322 29 C 6.287103 9.399048 12.272162 6.053607 7.789282 30 C 6.764803 10.295583 13.459753 7.256808 8.761246 31 C 8.190137 11.684633 14.718292 8.480230 9.995485 32 H 2.772007 2.352180 6.055206 3.300943 4.102425 33 H 3.282722 3.886760 7.436452 2.583465 2.072628 34 H 3.387939 2.295875 6.353742 3.350894 2.058493 35 H 4.374434 4.970761 6.948078 2.510093 5.175725 36 H 4.787455 3.943188 5.453867 3.084152 5.164524 37 H 3.825920 4.633448 7.067800 3.834426 5.931539 38 H 5.200582 4.596394 6.395971 0.976267 2.442347 39 H 6.451723 4.489805 4.497199 2.318145 3.865737 40 H 6.925031 2.571052 2.606560 5.835774 5.191505 41 H 8.343609 5.192482 2.594902 4.753175 5.460646 42 H 5.848578 3.374625 6.074838 4.870513 2.131697 43 H 2.448293 6.801326 11.091041 6.176857 6.673030 44 H 8.005515 6.333124 7.070930 4.614868 3.127565 45 H 4.438825 8.683308 12.657645 7.046671 7.962905 46 H 4.892589 7.414982 10.127131 3.951829 5.979514 47 H 6.782687 10.838712 14.515739 8.504370 9.630520 48 H 7.110079 9.875997 12.391705 6.205762 8.090151 6 7 8 9 10 6 N 0.000000 7 N 5.072796 0.000000 8 N 6.940214 2.254099 0.000000 9 N 7.604354 10.639865 12.636723 0.000000 10 C 3.217737 2.972540 4.483150 10.352301 0.000000 11 C 2.491190 4.450862 5.924994 10.035685 1.560337 12 C 3.555372 2.423311 3.604869 10.380161 1.545644 13 C 4.660356 3.414762 4.374853 11.797660 1.533370 14 C 3.017788 5.374522 7.003101 10.081442 2.547822 15 C 1.296632 4.883451 6.480951 8.863269 2.551358 16 C 5.511300 4.288401 4.629059 12.897876 2.575567 17 C 5.487196 3.711992 4.708110 12.192218 2.545282 18 C 1.375665 5.969214 7.734293 6.862216 4.425933 19 C 6.841573 5.211311 5.172830 14.195849 3.864704 20 C 6.822385 4.735161 5.242015 13.547019 3.840310 21 C 6.031500 2.196793 1.321494 12.226812 3.589339 22 C 2.312736 6.456872 7.925811 7.773997 4.803509 23 C 7.385288 5.374209 5.438714 14.469244 4.330207 24 C 2.450212 6.675027 8.575207 5.392867 5.530119 25 C 6.382043 1.323146 1.351902 11.680771 4.115545 26 C 3.739034 7.857668 9.650191 4.830780 6.820963 27 C 2.823190 6.465176 8.545156 4.833850 5.580622 28 C 4.872161 8.708589 10.569436 3.508803 7.915595 29 C 4.207667 7.471134 9.567376 3.511695 6.871258 30 C 5.065346 8.540665 10.536396 2.591367 7.943101 31 C 6.460390 9.668728 11.670240 1.162168 9.259457 32 H 3.327431 4.964962 6.078411 10.930334 2.143536 33 H 2.933247 2.723847 4.167109 9.396793 2.156988 34 H 4.027894 3.299636 3.917584 11.056601 2.192822 35 H 2.780319 5.274874 7.146447 9.288877 2.819907 36 H 4.054359 5.497428 6.953279 11.040920 2.762343 37 H 3.255334 6.380586 7.964586 10.132136 3.498196 38 H 3.765674 1.930765 4.058495 9.666365 1.931964 39 H 5.256046 3.571035 4.960650 11.487495 2.702495 40 H 7.574480 6.041673 5.717769 15.035863 4.728089 41 H 7.565546 5.319021 5.839000 13.959545 4.710706 42 H 6.380452 3.225883 2.149958 12.836753 3.995458 43 H 3.356148 7.313543 8.666735 7.746663 5.822784 44 H 7.088925 2.102278 2.147719 11.841828 4.951010 45 H 4.102511 8.277235 9.913748 5.632717 7.117904 46 H 2.438706 5.715665 7.875843 5.656007 4.791425 47 H 5.840026 9.661665 11.448246 3.487802 8.898013 48 H 4.837744 7.602617 9.758247 3.493153 7.195272 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074131 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839253 4.483235 17 C 3.559972 3.641991 1.396117 3.617955 4.908802 18 C 3.670325 4.422046 5.896726 4.272906 2.218035 19 C 4.437994 4.399613 2.449868 4.856645 5.819668 20 C 4.734101 4.806556 2.440365 4.676208 6.160446 21 C 4.890739 2.532265 3.596652 6.104873 5.421444 22 C 3.911260 4.560583 6.181611 4.754336 2.436683 23 C 5.066585 5.087674 2.796963 5.185881 6.520401 24 C 4.932974 5.536298 7.029428 5.321536 3.579920 25 C 5.633358 3.472238 4.210596 6.555708 6.139632 26 C 6.163795 6.680076 8.326395 6.593958 4.726974 27 C 5.207237 5.773452 7.034709 5.363775 4.112839 28 C 7.352836 7.802221 9.426206 7.666522 5.972774 29 C 6.568497 7.038847 8.302583 6.633439 5.497893 30 C 7.532608 7.964466 9.421630 7.689366 6.300909 31 C 8.906689 9.284950 10.719484 8.994733 7.711610 32 H 1.094934 2.821456 2.624949 2.153531 2.108754 33 H 2.799009 1.093227 3.462237 4.138171 2.571657 34 H 2.758718 1.090160 2.832789 4.230012 3.102875 35 H 2.161141 4.167661 3.546122 1.090867 2.735199 36 H 2.170873 4.236717 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769074 3.739956 39 H 3.742952 3.874245 2.127765 3.615119 4.931722 40 H 5.151446 5.082649 3.426008 5.639113 6.461142 41 H 5.616614 5.716585 3.426120 5.377870 7.018627 42 H 5.077133 2.872911 3.899640 6.379136 5.602050 43 H 4.946339 5.438191 7.182979 5.796188 3.496994 44 H 6.482404 4.455074 5.010488 7.271746 6.979128 45 H 6.352349 6.865292 8.598276 6.900658 4.858525 46 H 4.548559 5.164717 6.182653 4.602102 3.699440 47 H 8.294704 8.709962 10.413198 8.642016 6.871814 48 H 7.030918 7.466360 8.549196 6.963476 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630001 6.807180 0.000000 19 C 1.384363 2.782145 7.988788 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714430 4.289738 6.801737 4.473753 4.969034 22 C 6.646062 7.284092 1.372708 7.997420 8.548294 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901085 7.784277 1.469617 9.252401 9.152958 25 C 4.857978 4.332348 7.233966 5.526190 5.056876 26 C 9.115668 9.143702 2.510216 10.480816 10.508669 27 C 8.093059 7.557326 2.478433 9.395450 8.929851 28 C 10.307748 10.134310 3.778591 11.665632 11.512533 29 C 9.412017 8.723530 3.757900 10.697275 10.085674 30 C 10.446912 9.952363 4.270877 11.770310 11.326913 31 C 11.791056 11.168579 5.700055 13.099978 12.533398 32 H 2.737661 3.837112 4.307424 3.962271 4.801892 33 H 4.133946 4.488784 3.596639 5.466075 5.744832 34 H 2.891816 4.132060 4.747544 4.171617 5.127127 35 H 4.570476 3.837349 4.077921 5.591396 4.993593 36 H 3.384774 2.985131 5.339000 4.164543 3.833083 37 H 4.554603 4.616772 4.296726 5.514038 5.563907 38 H 4.020756 2.915577 4.908678 5.078328 4.234399 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640538 1.083350 3.409542 41 H 3.840761 2.165719 8.911891 3.398744 1.084071 42 H 3.636447 4.776067 7.073093 4.322421 5.333932 43 H 7.563844 8.323452 2.218187 8.904279 9.574160 44 H 5.746587 4.884024 7.942159 6.309437 5.514156 45 H 9.242911 9.538833 2.743590 10.610030 10.877458 46 H 7.324382 6.592435 2.662020 8.582367 7.954137 47 H 11.242286 11.166728 4.655877 12.608754 12.543524 48 H 9.749140 8.803109 4.626057 10.979839 10.132386 21 22 23 24 25 21 C 0.000000 22 C 6.856615 0.000000 23 C 5.027916 8.836933 0.000000 24 C 7.787387 2.539047 9.789186 0.000000 25 C 2.085868 7.650964 5.590520 7.917872 0.000000 26 C 8.848097 3.031420 11.092074 1.401956 9.051535 27 C 7.923591 3.772245 9.741356 1.401714 7.696970 28 C 9.877319 4.413750 12.193214 2.423510 9.866022 29 C 9.055611 4.954798 10.973650 2.423491 8.635081 30 C 9.976504 5.219105 12.145576 2.801503 9.681232 31 C 11.199270 6.624801 13.414718 4.230702 10.752616 32 H 4.928904 4.214641 4.827460 5.685282 6.023753 33 H 3.209968 3.808735 6.128323 4.610660 3.867729 34 H 2.647307 4.569327 5.117017 6.005597 4.132810 35 H 6.379164 4.855173 5.742101 4.875790 6.502387 36 H 6.126886 5.779573 4.328574 6.383520 6.555509 37 H 6.988796 4.638181 5.938280 5.353301 7.576502 38 H 3.680183 5.649363 5.132899 5.589720 3.148862 39 H 4.686698 7.264709 3.374555 7.403912 4.290617 40 H 4.977131 8.498061 2.161358 9.968084 6.266650 41 H 5.762188 9.422131 2.143135 9.827703 5.533408 42 H 1.081279 6.921035 5.115358 8.175728 3.145668 43 H 7.592579 1.080552 9.807616 2.948251 8.455357 44 H 3.131122 8.473478 6.180156 8.485004 1.081269 45 H 9.019547 2.736432 11.338948 2.163180 9.450090 46 H 7.300037 4.031002 8.831031 2.144392 6.966465 47 H 10.741950 5.077026 13.186275 3.407542 10.790482 48 H 9.367757 5.896308 11.124332 3.407547 8.717540 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807103 6.131721 8.072742 7.510004 8.386003 33 H 5.703820 4.896825 6.796900 6.133158 6.987121 34 H 7.040963 6.451369 8.255427 7.757284 8.577422 35 H 6.207851 4.664905 7.145784 5.849099 6.997477 36 H 7.674456 6.347011 8.729948 7.584160 8.696140 37 H 6.505766 5.547771 7.602105 6.796684 7.734578 38 H 6.919736 5.225746 7.767024 6.298202 7.501576 39 H 8.792645 6.997605 9.675240 8.071269 9.359613 40 H 11.137686 10.219848 12.371581 11.549118 12.566160 41 H 11.208173 9.474960 12.139392 10.552937 11.846583 42 H 9.168352 8.474598 10.279013 9.663496 10.509742 43 H 2.925933 4.318182 4.261151 5.319272 5.301285 44 H 9.617388 8.113446 10.319561 8.928715 10.008029 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302503 3.269919 0.000000 34 H 9.937608 2.607888 1.781051 0.000000 35 H 8.238948 3.058901 4.231624 4.727257 0.000000 36 H 9.973953 2.502294 4.707787 4.531774 1.776983 37 H 9.043431 2.480501 4.849413 4.872997 1.774873 38 H 8.666309 4.031617 2.575998 3.457050 3.462728 39 H 10.507101 4.290945 4.522607 4.588533 3.514736 40 H 13.922603 4.492899 6.144048 4.650468 6.467537 41 H 12.990133 5.778975 6.599614 6.129390 5.550857 42 H 11.779435 4.885485 3.598456 2.547988 6.810834 43 H 6.636511 5.149126 4.649644 5.350338 5.912326 44 H 10.981479 6.956383 4.760066 5.184858 7.099870 45 H 4.581506 6.841117 5.911994 7.062828 6.674321 46 H 4.600254 5.557913 4.405685 5.942670 3.805805 47 H 2.671529 8.953386 7.688225 9.097363 8.165959 48 H 2.673887 8.037980 6.623031 8.282049 6.066589 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969677 4.804739 0.000000 39 H 3.118175 4.670085 2.432359 0.000000 40 H 4.977639 6.169029 6.054523 4.949560 0.000000 41 H 4.493120 6.262728 4.787557 2.503785 4.296846 42 H 6.390145 7.160932 4.508421 5.347939 4.604133 43 H 6.817050 5.601258 6.642726 8.325664 9.336504 44 H 7.238827 8.323603 3.674286 4.678565 7.084055 45 H 7.987593 6.718153 7.449237 9.299777 11.177814 46 H 5.512002 4.933256 4.312637 5.976705 9.459293 47 H 9.717380 8.516753 8.798568 10.733989 13.276860 48 H 7.828223 7.209828 6.383640 8.044727 11.889715 41 42 43 44 45 41 H 0.000000 42 H 6.216115 0.000000 43 H 10.467253 7.585162 0.000000 44 H 5.802068 4.162224 9.279741 0.000000 45 H 11.648124 9.216781 2.267012 10.098652 0.000000 46 H 8.453408 7.915316 4.784087 7.358497 4.293677 47 H 13.191753 11.096623 4.714175 11.250871 2.456485 48 H 10.495470 10.065924 6.340637 8.890887 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757729 0.0628114 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1739457019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 561. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3202 2893. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2280 2052. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000123 -0.000000957 -0.000000621 2 9 0.000000078 -0.000000880 -0.000000303 3 9 0.000000041 0.000000125 -0.000000257 4 8 -0.000000046 0.000000410 0.000000156 5 7 -0.000000198 -0.000000332 0.000000905 6 7 0.000000050 0.000000008 -0.000000395 7 7 -0.000000108 0.000000011 0.000001029 8 7 -0.000000209 -0.000000580 0.000001611 9 7 -0.000000094 0.000001129 0.000000279 10 6 -0.000000008 -0.000000050 -0.000000046 11 6 0.000000050 -0.000000132 -0.000000543 12 6 -0.000000032 -0.000000475 0.000000378 13 6 -0.000000019 -0.000000006 -0.000000126 14 6 0.000000130 0.000000280 -0.000000937 15 6 0.000000149 -0.000000324 -0.000000496 16 6 0.000000033 -0.000000415 -0.000000269 17 6 0.000000010 0.000000459 0.000000036 18 6 0.000000004 -0.000000270 -0.000000414 19 6 0.000000114 -0.000000385 -0.000000251 20 6 0.000000001 0.000000522 -0.000000060 21 6 -0.000000158 -0.000000698 0.000001126 22 6 0.000000109 -0.000000779 -0.000000463 23 6 -0.000000001 0.000000088 -0.000000220 24 6 0.000000071 0.000000044 -0.000000226 25 6 -0.000000225 0.000000000 0.000001506 26 6 0.000000103 -0.000000183 -0.000000257 27 6 0.000000004 0.000000578 -0.000000162 28 6 0.000000007 0.000000120 -0.000000178 29 6 0.000000017 0.000000815 0.000000099 30 6 0.000000017 0.000000629 -0.000000025 31 6 -0.000000184 0.000000867 0.000000216 32 1 0.000000142 -0.000000469 -0.000000712 33 1 -0.000000041 -0.000000452 0.000000437 34 1 0.000000006 -0.000000844 0.000000210 35 1 0.000000088 0.000000638 -0.000000755 36 1 0.000000141 0.000000423 -0.000000944 37 1 0.000000183 0.000000217 -0.000001284 38 1 -0.000000102 0.000000450 0.000000518 39 1 -0.000000049 0.000000794 0.000000106 40 1 0.000000085 -0.000000724 -0.000000402 41 1 -0.000000047 0.000000883 -0.000000016 42 1 -0.000000073 -0.000001046 0.000000899 43 1 0.000000138 -0.000001044 -0.000000516 44 1 -0.000000281 0.000000281 0.000001776 45 1 0.000000079 -0.000000562 -0.000000411 46 1 -0.000000021 0.000000696 -0.000000037 47 1 0.000000017 -0.000000065 -0.000000168 48 1 -0.000000094 0.000001206 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001776 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000024 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 20 64 DE= -3.05D-11 DEPred=-2.88D-12 R= 1.06D+01 Trust test= 1.06D+01 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 -1 0 Eigenvalues --- 0.00158 0.00223 0.00303 0.00371 0.00541 Eigenvalues --- 0.00590 0.00956 0.01254 0.01500 0.01637 Eigenvalues --- 0.01814 0.01952 0.02011 0.02065 0.02079 Eigenvalues --- 0.02136 0.02144 0.02174 0.02176 0.02186 Eigenvalues --- 0.02206 0.02210 0.02212 0.02238 0.02248 Eigenvalues --- 0.02269 0.02276 0.02292 0.02387 0.02465 Eigenvalues --- 0.02499 0.02520 0.02793 0.02899 0.03907 Eigenvalues --- 0.04862 0.04927 0.05298 0.05579 0.05636 Eigenvalues --- 0.05717 0.05845 0.06029 0.06544 0.06606 Eigenvalues --- 0.07103 0.08268 0.08325 0.09358 0.12519 Eigenvalues --- 0.14537 0.15030 0.15377 0.15984 0.15992 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16016 Eigenvalues --- 0.16032 0.16061 0.16195 0.16827 0.17310 Eigenvalues --- 0.17851 0.18834 0.20842 0.22011 0.22267 Eigenvalues --- 0.22661 0.23060 0.23287 0.24018 0.24198 Eigenvalues --- 0.24497 0.24738 0.24848 0.25003 0.25091 Eigenvalues --- 0.25334 0.25554 0.25852 0.26770 0.27322 Eigenvalues --- 0.27879 0.28786 0.29377 0.31116 0.31509 Eigenvalues --- 0.32124 0.33056 0.33778 0.34454 0.34505 Eigenvalues --- 0.34526 0.34561 0.34794 0.35191 0.35335 Eigenvalues --- 0.35406 0.35428 0.35471 0.35515 0.35552 Eigenvalues --- 0.35610 0.35649 0.35871 0.35940 0.36053 Eigenvalues --- 0.36337 0.41250 0.42243 0.42527 0.42660 Eigenvalues --- 0.43036 0.44495 0.45049 0.45666 0.46454 Eigenvalues --- 0.46752 0.46922 0.47531 0.47730 0.47814 Eigenvalues --- 0.48847 0.49240 0.49977 0.51184 0.52521 Eigenvalues --- 0.53703 0.54054 0.56236 0.56975 0.61125 Eigenvalues --- 0.64158 0.67094 1.26819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-6.69996054D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57914457D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 -0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 -0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 -0.00000 0.00000 0.00000 0.00000 1.94473 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 -0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 -0.00000 0.00000 0.00000 0.00000 1.93100 A32 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 -0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.10837 A59 2.25213 0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 A61 2.08619 0.00000 0.00000 -0.00000 -0.00000 2.08619 A62 2.12735 -0.00000 0.00000 -0.00000 -0.00000 2.12735 A63 2.12710 -0.00000 0.00000 0.00000 0.00000 2.12710 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A66 2.00426 -0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 -0.00000 0.00000 0.00000 0.00000 2.12249 A68 2.15643 0.00000 0.00000 -0.00000 -0.00000 2.15643 A69 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A71 2.07382 0.00000 0.00000 -0.00000 -0.00000 2.07382 A72 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07087 0.00000 0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 0.00000 0.00000 -0.00000 -0.00000 2.10384 A75 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A76 2.10118 -0.00000 0.00000 -0.00000 -0.00000 2.10118 A77 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D3 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 -0.00000 0.00000 0.00000 0.00000 3.13228 D5 -2.79238 0.00000 0.00000 -0.00000 -0.00000 -2.79238 D6 -0.71241 -0.00000 0.00000 -0.00000 -0.00000 -0.71241 D7 1.41114 -0.00000 0.00000 -0.00000 -0.00000 1.41114 D8 3.10118 0.00000 0.00000 -0.00000 -0.00000 3.10118 D9 0.00207 0.00000 0.00000 0.00000 0.00000 0.00207 D10 -0.99656 0.00000 0.00000 0.00000 0.00000 -0.99656 D11 1.08634 0.00000 0.00000 0.00000 0.00000 1.08635 D12 -3.13353 -0.00000 0.00000 0.00000 0.00000 -3.13353 D13 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 D14 -2.10787 0.00000 0.00000 0.00000 0.00000 -2.10787 D15 -0.04456 0.00000 0.00000 0.00000 0.00000 -0.04456 D16 -0.00742 -0.00000 0.00000 -0.00000 -0.00000 -0.00742 D17 3.14070 0.00000 0.00000 -0.00000 -0.00000 3.14070 D18 -3.10075 -0.00000 0.00000 0.00000 0.00000 -3.10075 D19 0.04737 -0.00000 0.00000 0.00000 0.00000 0.04737 D20 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D21 -3.12563 -0.00000 0.00000 -0.00000 -0.00000 -3.12564 D22 0.00253 0.00000 0.00000 0.00000 0.00000 0.00253 D23 -3.13361 0.00000 0.00000 -0.00000 -0.00000 -3.13361 D24 0.00391 -0.00000 0.00000 -0.00000 -0.00000 0.00391 D25 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 D26 0.00908 -0.00000 0.00000 0.00000 0.00000 0.00908 D27 -3.13935 -0.00000 0.00000 -0.00000 -0.00000 -3.13935 D28 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D29 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D30 -0.90346 0.00000 0.00000 0.00000 0.00000 -0.90346 D31 1.25887 0.00000 0.00000 0.00000 0.00000 1.25887 D32 -2.97454 -0.00000 0.00000 0.00000 0.00000 -2.97454 D33 -2.97404 0.00000 0.00000 0.00000 0.00000 -2.97404 D34 -0.81172 0.00000 0.00000 0.00000 0.00000 -0.81172 D35 1.23807 -0.00000 0.00000 0.00000 0.00000 1.23807 D36 1.19296 -0.00000 0.00000 0.00000 0.00000 1.19296 D37 -2.92790 0.00000 0.00000 0.00000 0.00000 -2.92790 D38 -0.87812 -0.00000 0.00000 0.00000 0.00000 -0.87812 D39 1.17325 0.00000 0.00000 0.00000 0.00000 1.17325 D40 -0.91099 0.00000 0.00000 0.00000 0.00000 -0.91099 D41 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D42 -3.05882 -0.00000 0.00000 0.00000 0.00000 -3.05882 D43 1.14012 -0.00000 0.00000 0.00000 0.00000 1.14012 D44 -0.96048 0.00000 0.00000 0.00000 0.00000 -0.96048 D45 -0.95436 0.00000 0.00000 0.00000 0.00000 -0.95436 D46 -3.03860 0.00000 0.00000 0.00000 0.00000 -3.03860 D47 1.14398 0.00000 0.00000 0.00000 0.00000 1.14398 D48 -3.08297 0.00000 0.00000 0.00000 0.00000 -3.08297 D49 0.06581 -0.00000 0.00000 0.00000 0.00000 0.06581 D50 1.14054 -0.00000 0.00000 0.00000 0.00000 1.14054 D51 -1.99387 -0.00000 0.00000 0.00000 0.00000 -1.99387 D52 -0.97178 0.00000 0.00000 0.00000 0.00000 -0.97178 D53 2.17700 0.00000 0.00000 0.00000 0.00000 2.17700 D54 1.12402 -0.00000 0.00000 -0.00000 -0.00000 1.12402 D55 -0.97686 -0.00000 0.00000 -0.00000 -0.00000 -0.97686 D56 -3.06856 -0.00000 0.00000 -0.00000 -0.00000 -3.06857 D57 -1.06571 0.00000 0.00000 -0.00000 -0.00000 -1.06571 D58 3.11659 0.00000 0.00000 -0.00000 -0.00000 3.11659 D59 1.02489 0.00000 0.00000 -0.00000 -0.00000 1.02488 D60 -3.11801 -0.00000 0.00000 -0.00000 -0.00000 -3.11801 D61 1.06429 0.00000 0.00000 -0.00000 -0.00000 1.06429 D62 -1.02742 0.00000 0.00000 -0.00000 -0.00000 -1.02742 D63 1.93175 -0.00000 0.00000 -0.00001 -0.00001 1.93175 D64 -1.23352 -0.00000 0.00000 -0.00000 -0.00000 -1.23353 D65 -2.17803 -0.00000 0.00000 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3.13218 D84 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D85 0.00233 0.00000 0.00000 -0.00000 -0.00000 0.00233 D86 -3.13412 0.00000 0.00000 -0.00000 -0.00000 -3.13412 D87 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D88 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D89 -3.03440 -0.00000 0.00000 -0.00003 -0.00003 -3.03443 D90 0.10806 -0.00000 0.00000 -0.00003 -0.00003 0.10804 D91 0.11336 -0.00000 0.00000 -0.00003 -0.00003 0.11333 D92 -3.02736 -0.00000 0.00000 -0.00003 -0.00003 -3.02739 D93 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 0.00168 0.00000 0.00000 0.00000 0.00000 0.00168 D95 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D96 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D97 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D98 -0.00264 0.00000 0.00000 -0.00000 -0.00000 -0.00264 D99 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D100 3.13837 0.00000 0.00000 -0.00000 -0.00000 3.13837 D101 -3.13561 0.00000 0.00000 -0.00000 -0.00000 -3.13561 D102 0.01473 -0.00000 0.00000 -0.00000 -0.00000 0.01473 D103 0.00511 0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13048 0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14036 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.454760D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726712 2.571937 2 9 0 -3.562987 -1.071729 1.753729 3 9 0 -7.004184 -1.083833 -1.411511 4 8 0 -0.860876 0.258439 -1.269401 5 7 0 -2.103452 2.031832 0.710592 6 7 0 1.541897 -1.033029 0.241345 7 7 0 -1.798972 2.729503 -0.403077 8 7 0 -3.482905 3.731112 0.711424 9 7 0 8.620915 0.986195 -1.665600 10 6 0 -1.547674 -0.221124 -0.144934 11 6 0 -0.889166 -1.576760 0.259133 12 6 0 -1.407281 0.798721 1.007984 13 6 0 -3.027265 -0.455955 -0.471874 14 6 0 -0.801478 -2.524463 -0.938168 15 6 0 0.471842 -1.400757 0.874600 16 6 0 -3.961824 -0.867181 0.477991 17 6 0 -3.505983 -0.269876 -1.770082 18 6 0 2.641014 -0.979575 1.066898 19 6 0 -5.299324 -1.084670 0.194700 20 6 0 -4.839757 -0.476108 -2.105840 21 6 0 -3.110428 2.639870 1.357022 22 6 0 2.392179 -1.322865 2.372486 23 6 0 -5.716753 -0.880301 -1.111866 24 6 0 3.933578 -0.568409 0.501217 25 6 0 -2.655870 3.736681 -0.357978 26 6 0 5.117454 -0.612708 1.250855 27 6 0 3.990431 -0.117249 -0.824688 28 6 0 6.322808 -0.213586 0.698914 29 6 0 5.191550 0.283488 -1.386927 30 6 0 6.367427 0.238924 -0.627062 31 6 0 7.609989 0.650997 -1.200515 32 1 0 -1.538708 -2.019642 1.021256 33 1 0 -0.345898 1.022475 1.144171 34 1 0 -1.815374 0.405587 1.939302 35 1 0 -0.137766 -2.106978 -1.696576 36 1 0 -1.789394 -2.680576 -1.379119 37 1 0 -0.406953 -3.493544 -0.621799 38 1 0 -1.036874 1.216810 -1.329804 39 1 0 -2.794836 0.038113 -2.528390 40 1 0 -5.988626 -1.401958 0.967899 41 1 0 -5.200508 -0.328861 -3.117467 42 1 0 -3.527699 2.261423 2.279967 43 1 0 3.074637 -1.355130 3.209626 44 1 0 -2.674835 4.499369 -1.124197 45 1 0 5.104024 -0.969949 2.275526 46 1 0 3.073669 -0.085969 -1.403047 47 1 0 7.234558 -0.252397 1.285445 48 1 0 5.227039 0.633168 -2.413324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429020 0.000000 3 F 8.732539 4.675546 0.000000 4 O 4.610886 4.267325 6.289843 0.000000 5 N 5.067330 3.584755 6.182869 2.934159 0.000000 6 N 2.560374 5.324344 8.704597 3.118262 4.785617 7 N 5.929262 4.713059 6.530904 2.781492 1.348967 8 N 7.147327 4.915292 6.331663 4.781021 2.188708 9 N 9.349954 12.820854 15.763670 9.517928 11.034115 10 C 3.857814 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358260 2.388550 3.834090 12 C 3.665460 2.949879 6.381481 2.403528 1.446949 13 C 5.007364 2.370545 4.134373 2.416537 2.905295 14 C 3.915883 4.121004 6.385376 2.803174 5.017307 15 C 1.749067 4.142580 7.824175 3.020896 4.294381 16 C 5.218505 1.352190 3.587912 3.733132 3.451366 17 C 6.245471 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242584 9.959078 4.387961 5.630763 19 C 6.522253 2.333582 2.342320 4.862854 4.493587 20 C 7.387961 4.108671 2.352906 4.131669 4.659337 21 C 5.947325 3.760073 6.057399 4.198785 1.342230 22 C 1.712244 5.992489 10.132493 5.132858 5.850349 23 C 7.481949 3.589845 1.337420 4.990099 4.985761 24 C 3.978311 7.617125 11.115702 5.177408 6.576536 25 C 7.068707 5.329444 6.576863 4.018813 2.086508 26 C 4.705983 8.707102 12.419511 6.546068 7.708888 27 C 4.969022 8.038244 11.052610 4.886111 6.641614 28 C 6.079707 9.978876 13.521092 7.463403 8.720315 29 C 6.287104 9.399055 12.272168 6.053618 7.789310 30 C 6.764803 10.295586 13.459756 7.256813 8.761257 31 C 8.190138 11.684636 14.718295 8.480235 9.995497 32 H 2.772007 2.352182 6.055206 3.300942 4.102426 33 H 3.282718 3.886761 7.436452 2.583464 2.072628 34 H 3.387932 2.295876 6.353744 3.350894 2.058493 35 H 4.374437 4.970762 6.948078 2.510092 5.175725 36 H 4.787457 3.943190 5.453867 3.084152 5.164525 37 H 3.825925 4.633451 7.067801 3.834425 5.931540 38 H 5.200580 4.596393 6.395969 0.976267 2.442348 39 H 6.451721 4.489805 4.497199 2.318146 3.865739 40 H 6.925029 2.571051 2.606560 5.835774 5.191503 41 H 8.343607 5.192482 2.594902 4.753175 5.460646 42 H 5.848569 3.374622 6.074841 4.870514 2.131696 43 H 2.448292 6.801323 11.091039 6.176856 6.673027 44 H 8.005512 6.333119 7.070923 4.614869 3.127565 45 H 4.438825 8.683300 12.657642 7.046664 7.962878 46 H 4.892590 7.414995 10.127138 3.951850 5.979560 47 H 6.782687 10.838706 14.515737 8.504366 9.630503 48 H 7.110080 9.876008 12.391712 6.205778 8.090192 6 7 8 9 10 6 N 0.000000 7 N 5.072803 0.000000 8 N 6.940219 2.254099 0.000000 9 N 7.604354 10.639883 12.636742 0.000000 10 C 3.217740 2.972539 4.483150 10.352306 0.000000 11 C 2.491190 4.450862 5.924994 10.035685 1.560337 12 C 3.555375 2.423311 3.604869 10.380169 1.545644 13 C 4.660358 3.414759 4.374852 11.797664 1.533370 14 C 3.017787 5.374521 7.003101 10.081437 2.547822 15 C 1.296632 4.883452 6.480951 8.863269 2.551359 16 C 5.511302 4.288397 4.629055 12.897879 2.575567 17 C 5.487197 3.711989 4.708111 12.192222 2.545281 18 C 1.375665 5.969218 7.734295 6.862216 4.425934 19 C 6.841575 5.211307 5.172827 14.195853 3.864704 20 C 6.822386 4.735158 5.242015 13.547023 3.840310 21 C 6.031504 2.196793 1.321494 12.226826 3.589339 22 C 2.312736 6.456871 7.925807 7.773998 4.803507 23 C 7.385289 5.374205 5.438712 14.469248 4.330207 24 C 2.450213 6.675035 8.575213 5.392867 5.530121 25 C 6.382050 1.323146 1.351902 11.680792 4.115544 26 C 3.739035 7.857659 9.650177 4.830780 6.820960 27 C 2.823189 6.465210 8.545190 4.833850 5.580632 28 C 4.872162 8.708585 10.569427 3.508803 7.915593 29 C 4.207666 7.471168 9.567411 3.511695 6.871267 30 C 5.065346 8.540680 10.536411 2.591367 7.943104 31 C 6.460390 9.668745 11.670257 1.162167 9.259461 32 H 3.327431 4.964962 6.078410 10.930334 2.143536 33 H 2.933251 2.723847 4.167109 9.396801 2.156988 34 H 4.027895 3.299636 3.917584 11.056607 2.192822 35 H 2.780319 5.274874 7.146447 9.288873 2.819907 36 H 4.054358 5.497427 6.953279 11.040916 2.762344 37 H 3.255330 6.380586 7.964586 10.132127 3.498197 38 H 3.765680 1.930766 4.058497 9.666376 1.931964 39 H 5.256047 3.571034 4.960653 11.487499 2.702495 40 H 7.574481 6.041668 5.717764 15.035866 4.728089 41 H 7.565546 5.319018 5.839002 13.959549 4.710706 42 H 6.380454 3.225883 2.149958 12.836764 3.995458 43 H 3.356148 7.313543 8.666731 7.746665 5.822783 44 H 7.088932 2.102278 2.147719 11.841853 4.951010 45 H 4.102514 8.277210 9.913714 5.632716 7.117896 46 H 2.438703 5.715720 7.875897 5.656007 4.791443 47 H 5.840027 9.661650 11.448224 3.487802 8.898008 48 H 4.837742 7.602666 9.758300 3.493153 7.195286 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074131 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839254 4.483235 17 C 3.559971 3.641992 1.396117 3.617954 4.908802 18 C 3.670325 4.422047 5.896727 4.272906 2.218035 19 C 4.437994 4.399613 2.449868 4.856646 5.819668 20 C 4.734100 4.806557 2.440365 4.676207 6.160446 21 C 4.890739 2.532265 3.596652 6.104873 5.421444 22 C 3.911260 4.560580 6.181609 4.754337 2.436683 23 C 5.066585 5.087674 2.796963 5.185881 6.520401 24 C 4.932974 5.536301 7.029430 5.321535 3.579921 25 C 5.633358 3.472238 4.210593 6.555708 6.139633 26 C 6.163797 6.680065 8.326392 6.593966 4.726975 27 C 5.207236 5.773472 7.034717 5.363762 4.112838 28 C 7.352837 7.802215 9.426205 7.666527 5.972775 29 C 6.568496 7.038866 8.302591 6.633427 5.497893 30 C 7.532608 7.964472 9.421633 7.689363 6.300909 31 C 8.906689 9.284957 10.719488 8.994729 7.711610 32 H 1.094934 2.821457 2.624949 2.153531 2.108753 33 H 2.799010 1.093227 3.462237 4.138171 2.571658 34 H 2.758719 1.090160 2.832790 4.230013 3.102874 35 H 2.161141 4.167661 3.546121 1.090867 2.735199 36 H 2.170873 4.236718 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718686 38 H 3.217230 2.403592 2.737853 3.769073 3.739957 39 H 3.742951 3.874246 2.127766 3.615117 4.931722 40 H 5.151446 5.082649 3.426008 5.639115 6.461142 41 H 5.616613 5.716586 3.426120 5.377868 7.018626 42 H 5.077133 2.872910 3.899641 6.379136 5.602049 43 H 4.946339 5.438188 7.182977 5.796189 3.496994 44 H 6.482404 4.455074 5.010485 7.271746 6.979130 45 H 6.352353 6.865271 8.598270 6.900674 4.858528 46 H 4.548556 5.164751 6.182666 4.602079 3.699439 47 H 8.294706 8.709948 10.413194 8.642026 6.871815 48 H 7.030915 7.466388 8.549207 6.963457 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630001 6.807180 0.000000 19 C 1.384363 2.782145 7.988788 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714428 4.289740 6.801737 4.473752 4.969035 22 C 6.646060 7.284091 1.372708 7.997419 8.548293 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901086 7.784278 1.469617 9.252402 9.152960 25 C 4.857973 4.332346 7.233970 5.526185 5.056874 26 C 9.115665 9.143700 2.510216 10.480814 10.508668 27 C 8.093066 7.557333 2.478433 9.395456 8.929857 28 C 10.307746 10.134310 3.778591 11.665631 11.512533 29 C 9.412024 8.723537 3.757901 10.697281 10.085680 30 C 10.446914 9.952366 4.270877 11.770313 11.326916 31 C 11.791059 11.168582 5.700055 13.099981 12.533401 32 H 2.737662 3.837111 4.307424 3.962272 4.801891 33 H 4.133946 4.488784 3.596640 5.466075 5.744832 34 H 2.891818 4.132062 4.747542 4.171619 5.127129 35 H 4.570476 3.837347 4.077922 5.591396 4.993591 36 H 3.384776 2.985131 5.339000 4.164544 3.833082 37 H 4.554605 4.616772 4.296725 5.514040 5.563906 38 H 4.020755 2.915575 4.908681 5.078326 4.234397 39 H 3.349589 1.084259 6.596230 3.866306 2.150505 40 H 2.152655 3.865446 8.640538 1.083350 3.409542 41 H 3.840761 2.165719 8.911891 3.398744 1.084071 42 H 3.636447 4.776070 7.073092 4.322422 5.333936 43 H 7.563842 8.323451 2.218187 8.904277 9.574158 44 H 5.746582 4.884022 7.942164 6.309431 5.514152 45 H 9.242905 9.538829 2.743591 10.610025 10.877455 46 H 7.324394 6.592446 2.662020 8.582377 7.954146 47 H 11.242281 11.166726 4.655877 12.608750 12.543522 48 H 9.749151 8.803119 4.626057 10.979848 10.132394 21 22 23 24 25 21 C 0.000000 22 C 6.856611 0.000000 23 C 5.027916 8.836931 0.000000 24 C 7.787391 2.539048 9.789187 0.000000 25 C 2.085868 7.650963 5.590516 7.917880 0.000000 26 C 8.848082 3.031419 11.092073 1.401956 9.051524 27 C 7.923620 3.772246 9.741361 1.401714 7.697006 28 C 9.877309 4.413749 12.193213 2.423510 9.866016 29 C 9.055640 4.954799 10.973656 2.423491 8.635118 30 C 9.976515 5.219106 12.145579 2.801503 9.681249 31 C 11.199283 6.624802 13.414722 4.230702 10.752635 32 H 4.928904 4.214641 4.827459 5.685282 6.023752 33 H 3.209968 3.808733 6.128323 4.610663 3.867730 34 H 2.647307 4.569321 5.117019 6.005598 4.132810 35 H 6.379164 4.855175 5.742100 4.875790 6.502387 36 H 6.126886 5.779574 4.328575 6.383520 6.555508 37 H 6.988796 4.638183 5.938281 5.353298 7.576502 38 H 3.680185 5.649363 5.132897 5.589726 3.148864 39 H 4.686701 7.264708 3.374555 7.403914 4.290618 40 H 4.977129 8.498060 2.161358 9.968085 6.266644 41 H 5.762191 9.422129 2.143135 9.827704 5.533406 42 H 1.081279 6.921028 5.115361 8.175729 3.145668 43 H 7.592574 1.080552 9.807614 2.948252 8.455356 44 H 3.131122 8.473478 6.180150 8.485014 1.081269 45 H 9.019515 2.736431 11.338945 2.163181 9.450061 46 H 7.300084 4.031004 8.831039 2.144392 6.966522 47 H 10.741929 5.077026 13.186273 3.407542 10.790465 48 H 9.367801 5.896310 11.124340 3.407547 8.717596 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807105 6.131720 8.072743 7.510002 8.386003 33 H 5.703807 4.896849 6.796892 6.133180 6.987128 34 H 7.040951 6.451385 8.255419 7.757299 8.577426 35 H 6.207860 4.664892 7.145790 5.849087 6.997474 36 H 7.674463 6.347000 8.729953 7.584149 8.696137 37 H 6.505776 5.547749 7.602111 6.796663 7.734570 38 H 6.919732 5.225768 7.767023 6.298224 7.501585 39 H 8.792644 6.997613 9.675240 8.071277 9.359617 40 H 11.137683 10.219854 12.371580 11.549124 12.566162 41 H 11.208172 9.474965 12.139392 10.552943 11.846586 42 H 9.168335 8.474623 10.279002 9.663521 10.509749 43 H 2.925931 4.318184 4.261151 5.319275 5.301287 44 H 9.617378 8.113485 10.319557 8.928757 10.008049 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302511 3.269921 0.000000 34 H 9.937612 2.607890 1.781051 0.000000 35 H 8.238944 3.058901 4.231624 4.727257 0.000000 36 H 9.973950 2.502294 4.707787 4.531775 1.776983 37 H 9.043423 2.480501 4.849414 4.872998 1.774873 38 H 8.666320 4.031618 2.575998 3.457051 3.462727 39 H 10.507105 4.290944 4.522607 4.588535 3.514733 40 H 13.922606 4.492900 6.144048 4.650470 6.467538 41 H 12.990136 5.778974 6.599614 6.129392 5.550854 42 H 11.779444 4.885485 3.598455 2.547987 6.810834 43 H 6.636513 5.149126 4.649642 5.350332 5.912328 44 H 10.981503 6.956383 4.760066 5.184858 7.099870 45 H 4.581505 6.841121 5.911968 7.062805 6.674338 46 H 4.600254 5.557910 4.405725 5.942699 3.805778 47 H 2.671529 8.953387 7.688210 9.097348 8.165970 48 H 2.673887 8.037977 6.623063 8.282072 6.066569 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969677 4.804738 0.000000 39 H 3.118174 4.670083 2.432358 0.000000 40 H 4.977641 6.169031 6.054522 4.949560 0.000000 41 H 4.493118 6.262727 4.787555 2.503785 4.296846 42 H 6.390146 7.160932 4.508422 5.347943 4.604133 43 H 6.817051 5.601259 6.642727 8.325663 9.336502 44 H 7.238826 8.323602 3.674287 4.678565 7.084048 45 H 7.987608 6.718177 7.449225 9.299774 11.177808 46 H 5.511981 4.933219 4.312674 5.976716 9.459302 47 H 9.717390 8.516766 8.798561 10.733987 13.276856 48 H 7.828206 7.209798 6.383671 8.044738 11.889724 41 42 43 44 45 41 H 0.000000 42 H 6.216120 0.000000 43 H 10.467251 7.585154 0.000000 44 H 5.802064 4.162224 9.279742 0.000000 45 H 11.648122 9.216747 2.267006 10.098624 0.000000 46 H 8.453415 7.915358 4.784091 7.358558 4.293678 47 H 13.191752 11.096600 4.714173 11.250854 2.456484 48 H 10.495477 10.065963 6.340641 8.890949 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757731 0.0628114 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1738339679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 489. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2043 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 489. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3252 569. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000069 -0.000000938 -0.000000747 2 9 0.000000077 -0.000000875 -0.000000340 3 9 0.000000105 0.000000133 -0.000000228 4 8 -0.000000048 0.000000424 0.000000076 5 7 0.000000009 -0.000000504 0.000000677 6 7 0.000000100 0.000000073 -0.000000377 7 7 -0.000000199 0.000000086 0.000001178 8 7 -0.000000256 -0.000000302 0.000001388 9 7 -0.000000019 0.000001150 0.000000246 10 6 0.000000111 0.000000001 0.000000041 11 6 0.000000104 -0.000000102 -0.000000467 12 6 -0.000000044 -0.000000376 0.000000363 13 6 0.000000033 0.000000004 -0.000000201 14 6 0.000000161 0.000000209 -0.000000972 15 6 0.000000051 -0.000000392 -0.000000395 16 6 -0.000000072 -0.000000483 -0.000000044 17 6 -0.000000078 0.000000478 -0.000000098 18 6 0.000000053 -0.000000338 -0.000000381 19 6 0.000000138 -0.000000375 -0.000000244 20 6 -0.000000080 0.000000492 -0.000000003 21 6 -0.000000063 -0.000000782 0.000001138 22 6 0.000000171 -0.000000727 -0.000000481 23 6 -0.000000004 0.000000113 -0.000000368 24 6 0.000000045 0.000000054 -0.000000226 25 6 -0.000000249 -0.000000106 0.000001584 26 6 0.000000122 -0.000000197 -0.000000267 27 6 -0.000000026 0.000000604 -0.000000164 28 6 -0.000000016 0.000000078 -0.000000102 29 6 -0.000000030 0.000000816 0.000000127 30 6 0.000000081 0.000000646 -0.000000059 31 6 -0.000000275 0.000000849 0.000000248 32 1 0.000000130 -0.000000442 -0.000000714 33 1 -0.000000071 -0.000000477 0.000000443 34 1 -0.000000011 -0.000000891 0.000000211 35 1 0.000000093 0.000000656 -0.000000762 36 1 0.000000124 0.000000430 -0.000000947 37 1 0.000000163 0.000000227 -0.000001274 38 1 -0.000000096 0.000000428 0.000000565 39 1 -0.000000017 0.000000797 0.000000125 40 1 0.000000083 -0.000000730 -0.000000395 41 1 -0.000000037 0.000000879 0.000000005 42 1 -0.000000171 -0.000001076 0.000001036 43 1 0.000000134 -0.000001029 -0.000000547 44 1 -0.000000283 0.000000252 0.000001808 45 1 0.000000079 -0.000000598 -0.000000432 46 1 -0.000000015 0.000000714 -0.000000029 47 1 0.000000027 -0.000000089 -0.000000180 48 1 -0.000000103 0.000001236 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001808 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000036 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 20 65 DE= -3.00D-11 DEPred=-3.45D-12 R= 8.69D+00 Trust test= 8.69D+00 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 -1 0 Eigenvalues --- 0.00135 0.00259 0.00294 0.00368 0.00541 Eigenvalues --- 0.00601 0.00954 0.01255 0.01501 0.01633 Eigenvalues --- 0.01814 0.01961 0.02011 0.02066 0.02079 Eigenvalues --- 0.02136 0.02143 0.02173 0.02176 0.02186 Eigenvalues --- 0.02205 0.02210 0.02212 0.02239 0.02248 Eigenvalues --- 0.02269 0.02276 0.02293 0.02395 0.02467 Eigenvalues --- 0.02502 0.02520 0.02791 0.02898 0.03908 Eigenvalues --- 0.04852 0.04927 0.05258 0.05577 0.05636 Eigenvalues --- 0.05720 0.05843 0.06031 0.06543 0.06599 Eigenvalues --- 0.07103 0.08301 0.08326 0.09384 0.12497 Eigenvalues --- 0.14693 0.15088 0.15450 0.15983 0.15997 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16072 0.16207 0.16872 0.17417 Eigenvalues --- 0.17847 0.18847 0.20786 0.22035 0.22314 Eigenvalues --- 0.22677 0.23112 0.23314 0.24017 0.24211 Eigenvalues --- 0.24534 0.24752 0.24860 0.25000 0.25085 Eigenvalues --- 0.25371 0.25565 0.25851 0.26785 0.27337 Eigenvalues --- 0.27892 0.28800 0.29380 0.31150 0.31481 Eigenvalues --- 0.32133 0.33079 0.33920 0.34464 0.34505 Eigenvalues --- 0.34533 0.34583 0.34792 0.35173 0.35324 Eigenvalues --- 0.35406 0.35428 0.35471 0.35524 0.35548 Eigenvalues --- 0.35611 0.35655 0.35880 0.35927 0.36055 Eigenvalues --- 0.36333 0.41450 0.42380 0.42531 0.42599 Eigenvalues --- 0.43027 0.44565 0.45044 0.45660 0.46445 Eigenvalues --- 0.46748 0.47296 0.47590 0.47742 0.47843 Eigenvalues --- 0.48901 0.49295 0.50151 0.51201 0.52617 Eigenvalues --- 0.53683 0.54015 0.56325 0.57031 0.61208 Eigenvalues --- 0.64217 0.67053 1.26878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.97170652D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35425749D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 -0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90645 -0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94473 -0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93100 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 -0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 -0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 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0.00000 2.10837 A59 2.25213 -0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 -0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 0.00000 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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=-1.621196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726722 2.571944 2 9 0 -3.562986 -1.071719 1.753736 3 9 0 -7.004188 -1.083835 -1.411498 4 8 0 -0.860875 0.258418 -1.269408 5 7 0 -2.103441 2.031835 0.710568 6 7 0 1.541893 -1.033030 0.241353 7 7 0 -1.798951 2.729495 -0.403105 8 7 0 -3.482880 3.731126 0.711382 9 7 0 8.620898 0.986239 -1.665590 10 6 0 -1.547673 -0.221133 -0.144935 11 6 0 -0.889169 -1.576767 0.259145 12 6 0 -1.407277 0.798722 1.007973 13 6 0 -3.027265 -0.455962 -0.471872 14 6 0 -0.801485 -2.524481 -0.938148 15 6 0 0.471840 -1.400762 0.874609 16 6 0 -3.961824 -0.867179 0.477998 17 6 0 -3.505985 -0.269890 -1.770081 18 6 0 2.641012 -0.979580 1.066903 19 6 0 -5.299325 -1.084666 0.194710 20 6 0 -4.839760 -0.476121 -2.105835 21 6 0 -3.110413 2.639886 1.356991 22 6 0 2.392181 -1.322874 2.372491 23 6 0 -5.716755 -0.880304 -1.111857 24 6 0 3.933573 -0.568408 0.501221 25 6 0 -2.655841 3.736679 -0.358018 26 6 0 5.117463 -0.612782 1.250831 27 6 0 3.990409 -0.117166 -0.824657 28 6 0 6.322814 -0.213649 0.698892 29 6 0 5.191525 0.283583 -1.386894 30 6 0 6.367416 0.238947 -0.627055 31 6 0 7.609975 0.651031 -1.200507 32 1 0 -1.538712 -2.019640 1.021272 33 1 0 -0.345894 1.022472 1.144163 34 1 0 -1.815376 0.405598 1.939293 35 1 0 -0.137770 -2.107005 -1.696559 36 1 0 -1.789401 -2.680594 -1.379097 37 1 0 -0.406964 -3.493561 -0.621769 38 1 0 -1.036864 1.216790 -1.329816 39 1 0 -2.794838 0.038091 -2.528391 40 1 0 -5.988627 -1.401947 0.967913 41 1 0 -5.200512 -0.328880 -3.117462 42 1 0 -3.527691 2.261450 2.279937 43 1 0 3.074641 -1.355134 3.209629 44 1 0 -2.674799 4.499361 -1.124242 45 1 0 5.104046 -0.970096 2.275478 46 1 0 3.073636 -0.085831 -1.402997 47 1 0 7.234576 -0.252519 1.285402 48 1 0 5.227001 0.633328 -2.413269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429024 0.000000 3 F 8.732542 4.675546 0.000000 4 O 4.610894 4.267325 6.289843 0.000000 5 N 5.067346 3.584762 6.182870 2.934158 0.000000 6 N 2.560373 5.324339 8.704596 3.118257 4.785605 7 N 5.929274 4.713068 6.530914 2.781490 1.348967 8 N 7.147345 4.915307 6.331673 4.781019 2.188708 9 N 9.349952 12.820843 15.763663 9.517915 11.034077 10 C 3.857821 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104540 6.358261 2.388551 3.834090 12 C 3.665475 2.949880 6.381479 2.403529 1.446949 13 C 5.007370 2.370545 4.134372 2.416537 2.905296 14 C 3.915876 4.121000 6.385378 2.803174 5.017307 15 C 1.749067 4.142578 7.824176 3.020896 4.294380 16 C 5.218509 1.352190 3.587912 3.733132 3.451370 17 C 6.245476 3.614341 3.609503 2.743426 3.663152 18 C 2.536987 6.242581 9.959078 4.387961 5.630757 19 C 6.522257 2.333582 2.342320 4.862854 4.493591 20 C 7.387966 4.108671 2.352906 4.131669 4.659336 21 C 5.947345 3.760085 6.057401 4.198783 1.342230 22 C 1.712244 5.992491 10.132495 5.132863 5.850357 23 C 7.481952 3.589845 1.337420 4.990098 4.985762 24 C 3.978311 7.617120 11.115700 5.177403 6.576521 25 C 7.068720 5.329457 6.576876 4.018811 2.086508 26 C 4.705983 8.707108 12.419514 6.546077 7.708913 27 C 4.969020 8.038224 11.052601 4.886084 6.641545 28 C 6.079707 9.978879 13.521093 7.463407 8.720328 29 C 6.287102 9.399035 12.272158 6.053593 7.789240 30 C 6.764802 10.295576 13.459751 7.256803 8.761227 31 C 8.190136 11.684625 14.718289 8.480223 9.995462 32 H 2.772005 2.352178 6.055206 3.300943 4.102427 33 H 3.282730 3.886759 7.436451 2.583468 2.072628 34 H 3.387951 2.295873 6.353737 3.350895 2.058493 35 H 4.374430 4.970760 6.948081 2.510093 5.175724 36 H 4.787451 3.943187 5.453869 3.084150 5.164524 37 H 3.825912 4.633445 7.067801 3.834425 5.931539 38 H 5.200586 4.596396 6.395976 0.976267 2.442345 39 H 6.451726 4.489805 4.497199 2.318145 3.865734 40 H 6.925032 2.571051 2.606560 5.835774 5.191508 41 H 8.343611 5.192482 2.594902 4.753175 5.460644 42 H 5.848592 3.374634 6.074838 4.870513 2.131697 43 H 2.448294 6.801326 11.091042 6.176861 6.673035 44 H 8.005523 6.333133 7.070941 4.614867 3.127565 45 H 4.438826 8.683316 12.657648 7.046683 7.962939 46 H 4.892587 7.414963 10.127123 3.951801 5.979447 47 H 6.782688 10.838716 14.515741 8.504377 9.630538 48 H 7.110077 9.875980 12.391698 6.205740 8.090090 6 7 8 9 10 6 N 0.000000 7 N 5.072786 0.000000 8 N 6.940205 2.254099 0.000000 9 N 7.604353 10.639834 12.636686 0.000000 10 C 3.217734 2.972540 4.483152 10.352293 0.000000 11 C 2.491190 4.450861 5.924996 10.035685 1.560337 12 C 3.555366 2.423311 3.604869 10.380145 1.545643 13 C 4.660354 3.414765 4.374857 11.797653 1.533371 14 C 3.017792 5.374521 7.003103 10.081450 2.547822 15 C 1.296632 4.883448 6.480951 8.863269 2.551358 16 C 5.511298 4.288406 4.629067 12.897869 2.575567 17 C 5.487195 3.711994 4.708113 12.192214 2.545282 18 C 1.375665 5.969207 7.734287 6.862215 4.425932 19 C 6.841572 5.211317 5.172840 14.195844 3.864705 20 C 6.822385 4.735164 5.242019 13.547016 3.840310 21 C 6.031493 2.196793 1.321494 12.226782 3.589340 22 C 2.312736 6.456873 7.925814 7.773996 4.803511 23 C 7.385288 5.374213 5.438721 14.469240 4.330207 24 C 2.450212 6.675013 8.575193 5.392867 5.530116 25 C 6.382033 1.323146 1.351902 11.680733 4.115546 26 C 3.739032 7.857678 9.650204 4.830780 6.820968 27 C 2.823192 6.465127 8.545104 4.833850 5.580607 28 C 4.872160 8.708592 10.569439 3.508803 7.915597 29 C 4.207668 7.471083 9.567320 3.511694 6.871244 30 C 5.065346 8.540640 10.536368 2.591367 7.943094 31 C 6.460390 9.668699 11.670207 1.162167 9.259450 32 H 3.327432 4.964963 6.078415 10.930335 2.143536 33 H 2.933239 2.723846 4.167107 9.396776 2.156988 34 H 4.027891 3.299636 3.917585 11.056589 2.192821 35 H 2.780323 5.274872 7.146448 9.288885 2.819907 36 H 4.054361 5.497428 6.953282 11.040927 2.762343 37 H 3.255340 6.380586 7.964588 10.132150 3.498196 38 H 3.765666 1.930763 4.058493 9.666347 1.931965 39 H 5.256046 3.571035 4.960650 11.487491 2.702495 40 H 7.574478 6.041679 5.717780 15.035857 4.728089 41 H 7.565546 5.319023 5.839003 13.959543 4.710706 42 H 6.380447 3.225884 2.149958 12.836727 3.995460 43 H 3.356148 7.313545 8.666739 7.746661 5.822787 44 H 7.088913 2.102278 2.147719 11.841784 4.951012 45 H 4.102507 8.277267 9.913787 5.632717 7.117915 46 H 2.438710 5.715588 7.875764 5.656006 4.791401 47 H 5.840024 9.661681 11.448265 3.487802 8.898019 48 H 4.837746 7.602544 9.758166 3.493152 7.195251 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529497 3.898468 3.074132 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161110 3.095450 1.394543 3.839253 4.483234 17 C 3.559973 3.641990 1.396117 3.617957 4.908803 18 C 3.670325 4.422045 5.896726 4.272907 2.218035 19 C 4.437994 4.399612 2.449868 4.856645 5.819667 20 C 4.734102 4.806555 2.440365 4.676210 6.160447 21 C 4.890741 2.532265 3.596654 6.104875 5.421445 22 C 3.911260 4.560588 6.181613 4.754334 2.436683 23 C 5.066586 5.087672 2.796963 5.185882 6.520401 24 C 4.932974 5.536292 7.029426 5.321539 3.579920 25 C 5.633358 3.472238 4.210601 6.555709 6.139630 26 C 6.163793 6.680087 8.326398 6.593950 4.726973 27 C 5.207239 5.773422 7.034699 5.363794 4.112839 28 C 7.352834 7.802227 9.426208 7.666517 5.972773 29 C 6.568499 7.038817 8.302572 6.633458 5.497894 30 C 7.532609 7.964454 9.421625 7.689373 6.300909 31 C 8.906689 9.284936 10.719478 8.994740 7.711610 32 H 1.094934 2.821456 2.624949 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138171 2.571655 34 H 2.758718 1.090160 2.832785 4.230012 3.102877 35 H 2.161141 4.167661 3.546123 1.090867 2.735199 36 H 2.170873 4.236717 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718686 38 H 3.217229 2.403590 2.737858 3.769073 3.739953 39 H 3.742953 3.874243 2.127765 3.615122 4.931723 40 H 5.151445 5.082648 3.426008 5.639113 6.461141 41 H 5.616616 5.716584 3.426120 5.377873 7.018628 42 H 5.077136 2.872911 3.899642 6.379139 5.602053 43 H 4.946339 5.438196 7.182981 5.796186 3.496995 44 H 6.482404 4.455074 5.010494 7.271747 6.979126 45 H 6.352344 6.865320 8.598284 6.900638 4.858522 46 H 4.548563 5.164668 6.182636 4.602136 3.699442 47 H 8.294701 8.709977 10.413202 8.642005 6.871812 48 H 7.030921 7.466318 8.549180 6.963503 6.128557 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629999 6.807181 0.000000 19 C 1.384363 2.782145 7.988787 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714436 4.289738 6.801733 4.473759 4.969034 22 C 6.646062 7.284095 1.372708 7.997421 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901082 7.784276 1.469616 9.252399 9.152958 25 C 4.857986 4.332351 7.233958 5.526200 5.056882 26 C 9.115670 9.143705 2.510215 10.480818 10.508672 27 C 8.093048 7.557319 2.478432 9.395441 8.929846 28 C 10.307749 10.134312 3.778591 11.665633 11.512535 29 C 9.412007 8.723522 3.757900 10.697266 10.085669 30 C 10.446906 9.952360 4.270876 11.770306 11.326911 31 C 11.791050 11.168575 5.700055 13.099973 12.533395 32 H 2.737660 3.837113 4.307424 3.962271 4.801892 33 H 4.133945 4.488785 3.596636 5.466074 5.744832 34 H 2.891813 4.132057 4.747544 4.171613 5.127123 35 H 4.570476 3.837351 4.077921 5.591397 4.993596 36 H 3.384774 2.985133 5.339001 4.164543 3.833085 37 H 4.554602 4.616774 4.296728 5.514038 5.563909 38 H 4.020759 2.915581 4.908673 5.078332 4.234404 39 H 3.349589 1.084259 6.596231 3.866306 2.150506 40 H 2.152655 3.865446 8.640536 1.083350 3.409542 41 H 3.840761 2.165719 8.911892 3.398744 1.084071 42 H 3.636451 4.776065 7.073092 4.322424 5.333931 43 H 7.563845 8.323455 2.218186 8.904279 9.574162 44 H 5.746596 4.884029 7.942151 6.309448 5.514164 45 H 9.242918 9.538840 2.743589 10.610036 10.877463 46 H 7.324366 6.592423 2.662020 8.582355 7.954128 47 H 11.242290 11.166733 4.655876 12.608757 12.543527 48 H 9.749125 8.803098 4.626057 10.979826 10.132377 21 22 23 24 25 21 C 0.000000 22 C 6.856621 0.000000 23 C 5.027919 8.836933 0.000000 24 C 7.787376 2.539047 9.789185 0.000000 25 C 2.085868 7.650966 5.590528 7.917856 0.000000 26 C 8.848111 3.031421 11.092076 1.401956 9.051545 27 C 7.923547 3.772243 9.741350 1.401714 7.696916 28 C 9.877324 4.413750 12.193214 2.423510 9.866023 29 C 9.055564 4.954796 10.973644 2.423491 8.635023 30 C 9.976482 5.219104 12.145573 2.801503 9.681203 31 C 11.199243 6.624800 13.414715 4.230701 10.752581 32 H 4.928908 4.214641 4.827460 5.685282 6.023755 33 H 3.209967 3.808739 6.128322 4.610652 3.867728 34 H 2.647308 4.569334 5.117012 6.005594 4.132811 35 H 6.379165 4.855171 5.742103 4.875793 6.502386 36 H 6.126888 5.779572 4.328576 6.383523 6.555511 37 H 6.988798 4.638177 5.938281 5.353307 7.576503 38 H 3.680182 5.649364 5.132903 5.589711 3.148861 39 H 4.686696 7.264712 3.374555 7.403912 4.290618 40 H 4.977138 8.498061 2.161358 9.968081 6.266660 41 H 5.762188 9.422133 2.143135 9.827703 5.533412 42 H 1.081279 6.921043 5.115358 8.175720 3.145668 43 H 7.592585 1.080552 9.807617 2.948250 8.455359 44 H 3.131122 8.473479 6.180166 8.484986 1.081269 45 H 9.019586 2.736435 11.338952 2.163180 9.450126 46 H 7.299968 4.031000 8.831021 2.144392 6.966382 47 H 10.741970 5.077028 13.186278 3.407542 10.790500 48 H 9.367689 5.896306 11.124322 3.407547 8.717456 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807101 6.131724 8.072740 7.510006 8.386004 33 H 5.703833 4.896790 6.796906 6.133125 6.987107 34 H 7.040976 6.451344 8.255435 7.757259 8.577412 35 H 6.207841 4.664926 7.145778 5.849119 6.997484 36 H 7.674448 6.347028 8.729943 7.584177 8.696146 37 H 6.505753 5.547801 7.602098 6.796713 7.734589 38 H 6.919741 5.225714 7.767025 6.298171 7.501560 39 H 8.792649 6.997599 9.675243 8.071262 9.359611 40 H 11.137687 10.219840 12.371581 11.549109 12.566155 41 H 11.208176 9.474956 12.139394 10.552934 11.846582 42 H 9.168368 8.474559 10.279021 9.663454 10.509723 43 H 2.925936 4.318178 4.261152 5.319268 5.301283 44 H 9.617397 8.113388 10.319560 8.928652 10.007995 45 H 1.085243 3.402721 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871878 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302487 3.269918 0.000000 34 H 9.937596 2.607888 1.781051 0.000000 35 H 8.238955 3.058901 4.231624 4.727256 0.000000 36 H 9.973960 2.502294 4.707786 4.531773 1.776983 37 H 9.043444 2.480500 4.849413 4.872997 1.774874 38 H 8.666292 4.031618 2.575998 3.457049 3.462728 39 H 10.507097 4.290946 4.522608 4.588530 3.514739 40 H 13.922598 4.492898 6.144046 4.650464 6.467537 41 H 12.990131 5.778976 6.599614 6.129386 5.550860 42 H 11.779412 4.885490 3.598455 2.547989 6.810836 43 H 6.636509 5.149126 4.649648 5.350346 5.912324 44 H 10.981440 6.956386 4.760064 5.184858 7.099869 45 H 4.581506 6.841112 5.912026 7.062858 6.674300 46 H 4.600254 5.557918 4.405626 5.942629 3.805845 47 H 2.671529 8.953383 7.688243 9.097380 8.165947 48 H 2.673887 8.037984 6.622984 8.282012 6.066619 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969678 4.804738 0.000000 39 H 3.118177 4.670088 2.432363 0.000000 40 H 4.977639 6.169028 6.054527 4.949560 0.000000 41 H 4.493123 6.262731 4.787561 2.503785 4.296846 42 H 6.390148 7.160935 4.508420 5.347936 4.604138 43 H 6.817049 5.601254 6.642727 8.325667 9.336504 44 H 7.238829 8.323603 3.674285 4.678566 7.084067 45 H 7.987574 6.718121 7.449254 9.299783 11.177818 46 H 5.512032 4.933307 4.312585 5.976693 9.459280 47 H 9.717369 8.516735 8.798576 10.733993 13.276863 48 H 7.828249 7.209871 6.383596 8.044716 11.889703 41 42 43 44 45 41 H 0.000000 42 H 6.216112 0.000000 43 H 10.467255 7.585170 0.000000 44 H 5.802074 4.162224 9.279742 0.000000 45 H 11.648128 9.216822 2.267020 10.098687 0.000000 46 H 8.453401 7.915254 4.784083 7.358410 4.293677 47 H 13.191757 11.096645 4.714178 11.250887 2.456486 48 H 10.495463 10.065863 6.340632 8.890795 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741398595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2318 1848. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1130. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1448 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000165 -0.000000938 -0.000000524 2 9 0.000000058 -0.000000900 -0.000000264 3 9 0.000000108 0.000000130 -0.000000244 4 8 0.000000038 0.000000366 0.000000243 5 7 -0.000000103 -0.000000320 0.000000986 6 7 0.000000029 0.000000032 -0.000000457 7 7 -0.000000084 -0.000000006 0.000001000 8 7 -0.000000212 -0.000000719 0.000001732 9 7 -0.000000081 0.000001112 0.000000278 10 6 -0.000000125 0.000000008 -0.000000160 11 6 0.000000011 -0.000000206 -0.000000610 12 6 -0.000000035 -0.000000481 0.000000487 13 6 -0.000000016 -0.000000025 -0.000000087 14 6 0.000000133 0.000000299 -0.000000956 15 6 0.000000173 -0.000000363 -0.000000497 16 6 -0.000000003 -0.000000388 -0.000000397 17 6 0.000000013 0.000000435 0.000000056 18 6 -0.000000013 -0.000000295 -0.000000403 19 6 0.000000248 -0.000000396 -0.000000136 20 6 0.000000101 0.000000552 -0.000000086 21 6 -0.000000323 -0.000000584 0.000001077 22 6 0.000000081 -0.000000790 -0.000000490 23 6 -0.000000182 0.000000065 -0.000000255 24 6 0.000000078 0.000000041 -0.000000173 25 6 -0.000000234 0.000000065 0.000001472 26 6 0.000000111 -0.000000186 -0.000000190 27 6 0.000000041 0.000000604 -0.000000304 28 6 0.000000031 0.000000112 -0.000000115 29 6 -0.000000053 0.000000792 0.000000053 30 6 0.000000018 0.000000629 -0.000000045 31 6 -0.000000190 0.000000890 0.000000216 32 1 0.000000144 -0.000000436 -0.000000719 33 1 -0.000000012 -0.000000469 0.000000417 34 1 0.000000042 -0.000000794 0.000000189 35 1 0.000000089 0.000000630 -0.000000753 36 1 0.000000165 0.000000425 -0.000000926 37 1 0.000000185 0.000000224 -0.000001279 38 1 -0.000000187 0.000000438 0.000000501 39 1 -0.000000059 0.000000811 0.000000097 40 1 0.000000051 -0.000000726 -0.000000409 41 1 -0.000000064 0.000000885 -0.000000041 42 1 0.000000000 -0.000001047 0.000000837 43 1 0.000000137 -0.000001057 -0.000000500 44 1 -0.000000271 0.000000278 0.000001771 45 1 0.000000080 -0.000000525 -0.000000413 46 1 -0.000000009 0.000000685 -0.000000023 47 1 0.000000020 -0.000000055 -0.000000151 48 1 -0.000000095 0.000001197 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001771 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000056 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 20 66 DE= 6.82D-11 DEPred=-1.62D-11 R=-4.21D+00 Trust test=-4.21D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 -1 0 Eigenvalues --- 0.00209 0.00231 0.00308 0.00381 0.00544 Eigenvalues --- 0.00592 0.00958 0.01262 0.01500 0.01641 Eigenvalues --- 0.01813 0.01952 0.02015 0.02064 0.02079 Eigenvalues --- 0.02136 0.02143 0.02175 0.02175 0.02185 Eigenvalues --- 0.02207 0.02211 0.02212 0.02238 0.02248 Eigenvalues --- 0.02269 0.02276 0.02293 0.02394 0.02467 Eigenvalues --- 0.02494 0.02520 0.02796 0.02895 0.03912 Eigenvalues --- 0.04867 0.04929 0.05320 0.05580 0.05637 Eigenvalues --- 0.05713 0.05859 0.06036 0.06549 0.06606 Eigenvalues --- 0.07127 0.08295 0.08327 0.09378 0.12529 Eigenvalues --- 0.14611 0.14945 0.15368 0.15984 0.15994 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16012 Eigenvalues --- 0.16027 0.16065 0.16194 0.16845 0.17315 Eigenvalues --- 0.17836 0.18847 0.20916 0.22029 0.22214 Eigenvalues --- 0.22672 0.22990 0.23306 0.24036 0.24194 Eigenvalues --- 0.24432 0.24733 0.24833 0.25004 0.25080 Eigenvalues --- 0.25202 0.25564 0.25849 0.26773 0.27345 Eigenvalues --- 0.27847 0.28817 0.29411 0.31032 0.31546 Eigenvalues --- 0.32012 0.33034 0.33807 0.34452 0.34503 Eigenvalues --- 0.34520 0.34555 0.34795 0.35217 0.35317 Eigenvalues --- 0.35406 0.35428 0.35467 0.35514 0.35563 Eigenvalues --- 0.35611 0.35653 0.35877 0.35942 0.36059 Eigenvalues --- 0.36312 0.41361 0.42237 0.42464 0.42538 Eigenvalues --- 0.43048 0.44299 0.45138 0.45655 0.46279 Eigenvalues --- 0.46732 0.46930 0.47532 0.47741 0.47799 Eigenvalues --- 0.48833 0.49215 0.50004 0.51290 0.52642 Eigenvalues --- 0.53701 0.54048 0.56327 0.57071 0.61310 Eigenvalues --- 0.64116 0.67038 1.26890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-5.23670483D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08671766D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55473 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 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0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D124 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.817234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726695 2.571942 2 9 0 -3.562989 -1.071732 1.753726 3 9 0 -7.004178 -1.083843 -1.411523 4 8 0 -0.860875 0.258449 -1.269393 5 7 0 -2.103462 2.031834 0.710599 6 7 0 1.541899 -1.033025 0.241346 7 7 0 -1.798979 2.729510 -0.403066 8 7 0 -3.482924 3.731106 0.711428 9 7 0 8.620921 0.986170 -1.665611 10 6 0 -1.547674 -0.221118 -0.144930 11 6 0 -0.889164 -1.576754 0.259136 12 6 0 -1.407287 0.798725 1.007991 13 6 0 -3.027264 -0.455952 -0.471874 14 6 0 -0.801474 -2.524454 -0.938167 15 6 0 0.471844 -1.400749 0.874603 16 6 0 -3.961824 -0.867183 0.477988 17 6 0 -3.505979 -0.269873 -1.770083 18 6 0 2.641017 -0.979569 1.066900 19 6 0 -5.299322 -1.084676 0.194693 20 6 0 -4.839751 -0.476109 -2.105845 21 6 0 -3.110445 2.639864 1.357025 22 6 0 2.392180 -1.322851 2.372489 23 6 0 -5.716748 -0.880307 -1.111874 24 6 0 3.933581 -0.568409 0.501216 25 6 0 -2.655883 3.736682 -0.357970 26 6 0 5.117457 -0.612708 1.250853 27 6 0 3.990434 -0.117255 -0.824691 28 6 0 6.322812 -0.213593 0.698910 29 6 0 5.191555 0.283476 -1.386932 30 6 0 6.367432 0.238911 -0.627068 31 6 0 7.609994 0.650977 -1.200524 32 1 0 -1.538706 -2.019639 1.021258 33 1 0 -0.345905 1.022483 1.144180 34 1 0 -1.815380 0.405588 1.939308 35 1 0 -0.137765 -2.106965 -1.696575 36 1 0 -1.789390 -2.680571 -1.379116 37 1 0 -0.406944 -3.493535 -0.621800 38 1 0 -1.036876 1.216819 -1.329796 39 1 0 -2.794831 0.038119 -2.528389 40 1 0 -5.988626 -1.401968 0.967890 41 1 0 -5.200500 -0.328862 -3.117472 42 1 0 -3.527719 2.261412 2.279966 43 1 0 3.074638 -1.355114 3.209629 44 1 0 -2.674849 4.499372 -1.124186 45 1 0 5.104027 -0.969945 2.275526 46 1 0 3.073672 -0.085974 -1.403050 47 1 0 7.234562 -0.252405 1.285440 48 1 0 5.227044 0.633152 -2.413330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732540 4.675546 0.000000 4 O 4.610881 4.267325 6.289843 0.000000 5 N 5.067324 3.584754 6.182869 2.934159 0.000000 6 N 2.560374 5.324348 8.704597 3.118263 4.785626 7 N 5.929255 4.713059 6.530907 2.781493 1.348967 8 N 7.147322 4.915287 6.331658 4.781019 2.188708 9 N 9.349954 12.820862 15.763669 9.517931 11.034137 10 C 3.857811 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104544 6.358259 2.388550 3.834090 12 C 3.665454 2.949879 6.381481 2.403527 1.446949 13 C 5.007363 2.370544 4.134373 2.416536 2.905294 14 C 3.915887 4.121002 6.385371 2.803175 5.017307 15 C 1.749068 4.142583 7.824175 3.020893 4.294383 16 C 5.218506 1.352190 3.587912 3.733132 3.451365 17 C 6.245469 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242589 9.959078 4.387960 5.630770 19 C 6.522255 2.333582 2.342320 4.862854 4.493587 20 C 7.387960 4.108671 2.352906 4.131669 4.659337 21 C 5.947321 3.760068 6.057394 4.198783 1.342230 22 C 1.712244 5.992493 10.132494 5.132854 5.850350 23 C 7.481949 3.589845 1.337420 4.990099 4.985761 24 C 3.978312 7.617131 11.115701 5.177408 6.576548 25 C 7.068700 5.329442 6.576862 4.018812 2.086508 26 C 4.705983 8.707109 12.419511 6.546068 7.708901 27 C 4.969022 8.038251 11.052609 4.886114 6.641632 28 C 6.079708 9.978883 13.521092 7.463404 8.720331 29 C 6.287104 9.399062 12.272166 6.053622 7.789330 30 C 6.764804 10.295593 13.459755 7.256816 8.761276 31 C 8.190138 11.684643 14.718293 8.480238 9.995518 32 H 2.772008 2.352182 6.055206 3.300942 4.102425 33 H 3.282711 3.886761 7.436452 2.583462 2.072628 34 H 3.387927 2.295877 6.353747 3.350894 2.058493 35 H 4.374441 4.970760 6.948070 2.510091 5.175724 36 H 4.787460 3.943187 5.453862 3.084156 5.164525 37 H 3.825930 4.633452 7.067798 3.834425 5.931539 38 H 5.200574 4.596392 6.395969 0.976267 2.442348 39 H 6.451719 4.489805 4.497198 2.318146 3.865739 40 H 6.925031 2.571051 2.606560 5.835773 5.191502 41 H 8.343606 5.192482 2.594902 4.753175 5.460646 42 H 5.848565 3.374614 6.074833 4.870511 2.131696 43 H 2.448292 6.801328 11.091040 6.176851 6.673027 44 H 8.005505 6.333117 7.070923 4.614869 3.127565 45 H 4.438826 8.683307 12.657644 7.046663 7.962887 46 H 4.892590 7.415000 10.127136 3.951854 5.979577 47 H 6.782687 10.838714 14.515737 8.504366 9.630518 48 H 7.110080 9.876015 12.391710 6.205783 8.090214 6 7 8 9 10 6 N 0.000000 7 N 5.072811 0.000000 8 N 6.940229 2.254099 0.000000 9 N 7.604353 10.639905 12.636774 0.000000 10 C 3.217743 2.972540 4.483148 10.352312 0.000000 11 C 2.491190 4.450863 5.924993 10.035684 1.560337 12 C 3.555383 2.423311 3.604869 10.380185 1.545644 13 C 4.660359 3.414760 4.374847 11.797667 1.533370 14 C 3.017783 5.374522 7.003098 10.081428 2.547822 15 C 1.296631 4.883453 6.480953 8.863268 2.551358 16 C 5.511304 4.288397 4.629050 12.897884 2.575566 17 C 5.487196 3.711991 4.708106 12.192221 2.545281 18 C 1.375665 5.969223 7.734305 6.862215 4.425936 19 C 6.841576 5.211308 5.172821 14.195856 3.864704 20 C 6.822384 4.735160 5.242010 13.547021 3.840310 21 C 6.031514 2.196793 1.321494 12.226855 3.589337 22 C 2.312736 6.456869 7.925810 7.773998 4.803506 23 C 7.385289 5.374207 5.438707 14.469248 4.330206 24 C 2.450213 6.675046 8.575230 5.392867 5.530124 25 C 6.382058 1.323146 1.351902 11.680820 4.115543 26 C 3.739035 7.857669 9.650195 4.830780 6.820963 27 C 2.823189 6.465226 8.545211 4.833850 5.580637 28 C 4.872162 8.708599 10.569450 3.508802 7.915597 29 C 4.207666 7.471187 9.567437 3.511694 6.871273 30 C 5.065346 8.540698 10.536437 2.591367 7.943110 31 C 6.460389 9.668766 11.670287 1.162168 9.259467 32 H 3.327431 4.964962 6.078408 10.930332 2.143537 33 H 2.933262 2.723846 4.167110 9.396820 2.156988 34 H 4.027903 3.299636 3.917584 11.056623 2.192823 35 H 2.780316 5.274874 7.146443 9.288865 2.819906 36 H 4.054355 5.497430 6.953276 11.040908 2.762345 37 H 3.255322 6.380587 7.964583 10.132110 3.498197 38 H 3.765683 1.930767 4.058496 9.666386 1.931964 39 H 5.256046 3.571036 4.960649 11.487497 2.702495 40 H 7.574483 6.041669 5.717758 15.035870 4.728089 41 H 7.565544 5.319020 5.838997 13.959545 4.710706 42 H 6.380464 3.225883 2.149958 12.836794 3.995454 43 H 3.356148 7.313540 8.666733 7.746666 5.822782 44 H 7.088940 2.102279 2.147719 11.841882 4.951010 45 H 4.102514 8.277217 9.913729 5.632716 7.117899 46 H 2.438703 5.715737 7.875917 5.656006 4.791448 47 H 5.840027 9.661664 11.448248 3.487802 8.898012 48 H 4.837742 7.602689 9.758329 3.493152 7.195292 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074129 0.000000 15 C 1.504035 2.895964 3.866444 2.483986 0.000000 16 C 3.161111 3.095450 1.394543 3.839251 4.483236 17 C 3.559970 3.641992 1.396117 3.617951 4.908800 18 C 3.670325 4.422053 5.896728 4.272904 2.218035 19 C 4.437994 4.399613 2.449868 4.856642 5.819668 20 C 4.734099 4.806557 2.440365 4.676203 6.160444 21 C 4.890738 2.532265 3.596647 6.104870 5.421446 22 C 3.911260 4.560580 6.181609 4.754338 2.436683 23 C 5.066584 5.087675 2.796964 5.185877 6.520401 24 C 4.932974 5.536311 7.029432 5.321530 3.579920 25 C 5.633358 3.472238 4.210591 6.555707 6.139634 26 C 6.163797 6.680076 8.326394 6.593962 4.726975 27 C 5.207235 5.773485 7.034720 5.363755 4.112838 28 C 7.352837 7.802227 9.426208 7.666522 5.972775 29 C 6.568495 7.038881 8.302593 6.633419 5.497892 30 C 7.532608 7.964487 9.421636 7.689355 6.300909 31 C 8.906688 9.284973 10.719491 8.994720 7.711610 32 H 1.094934 2.821457 2.624950 2.153531 2.108754 33 H 2.799011 1.093227 3.462237 4.138173 2.571660 34 H 2.758720 1.090160 2.832791 4.230013 3.102876 35 H 2.161141 4.167661 3.546117 1.090867 2.735200 36 H 2.170873 4.236719 2.702656 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718684 38 H 3.217231 2.403592 2.737853 3.769073 3.739956 39 H 3.742950 3.874246 2.127766 3.615115 4.931720 40 H 5.151446 5.082649 3.426008 5.639111 6.461143 41 H 5.616612 5.716587 3.426120 5.377864 7.018624 42 H 5.077130 2.872909 3.899634 6.379131 5.602050 43 H 4.946338 5.438187 7.182977 5.796190 3.496994 44 H 6.482404 4.455074 5.010484 7.271745 6.979131 45 H 6.352353 6.865278 8.598272 6.900671 4.858528 46 H 4.548555 5.164765 6.182668 4.602071 3.699438 47 H 8.294705 8.709960 10.413196 8.642020 6.871815 48 H 7.030914 7.466404 8.549210 6.963448 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630004 6.807179 0.000000 19 C 1.384363 2.782145 7.988791 0.000000 20 C 2.756789 1.390762 8.141356 2.423641 0.000000 21 C 3.714422 4.289735 6.801748 4.473746 4.969030 22 C 6.646062 7.284089 1.372708 7.997421 8.548292 23 C 2.368036 2.386079 8.637658 1.386769 1.385813 24 C 7.901090 7.784277 1.469617 9.252405 9.152958 25 C 4.857971 4.332345 7.233977 5.526184 5.056872 26 C 9.115669 9.143700 2.510216 10.480817 10.508667 27 C 8.093069 7.557332 2.478433 9.395458 8.929855 28 C 10.307751 10.134309 3.778591 11.665635 11.512532 29 C 9.412028 8.723536 3.757901 10.697284 10.085678 30 C 10.446919 9.952366 4.270877 11.770315 11.326914 31 C 11.791064 11.168582 5.700055 13.099984 12.533399 32 H 2.737663 3.837112 4.307425 3.962272 4.801891 33 H 4.133947 4.488784 3.596649 5.466076 5.744832 34 H 2.891820 4.132064 4.747550 4.171621 5.127131 35 H 4.570472 3.837340 4.077921 5.591390 4.993583 36 H 3.384772 2.985129 5.338999 4.164538 3.833079 37 H 4.554604 4.616770 4.296719 5.514038 5.563904 38 H 4.020754 2.915575 4.908682 5.078326 4.234397 39 H 3.349589 1.084259 6.596228 3.866306 2.150505 40 H 2.152655 3.865446 8.640541 1.083350 3.409542 41 H 3.840760 2.165719 8.911889 3.398743 1.084071 42 H 3.636438 4.776063 7.073103 4.322413 5.333929 43 H 7.563844 8.323449 2.218187 8.904279 9.574157 44 H 5.746580 4.884021 7.942171 6.309430 5.514152 45 H 9.242908 9.538829 2.743591 10.610029 10.877455 46 H 7.324397 6.592445 2.662020 8.582379 7.954143 47 H 11.242286 11.166725 4.655877 12.608754 12.543521 48 H 9.749154 8.803119 4.626057 10.979850 10.132392 21 22 23 24 25 21 C 0.000000 22 C 6.856614 0.000000 23 C 5.027911 8.836932 0.000000 24 C 7.787408 2.539048 9.789188 0.000000 25 C 2.085868 7.650963 5.590515 7.917894 0.000000 26 C 8.848100 3.031420 11.092074 1.401956 9.051538 27 C 7.923640 3.772246 9.741361 1.401714 7.697025 28 C 9.877331 4.413750 12.193214 2.423510 9.866035 29 C 9.055665 4.954799 10.973656 2.423491 8.635142 30 C 9.976539 5.219106 12.145579 2.801503 9.681272 31 C 11.199310 6.624802 13.414722 4.230702 10.752661 32 H 4.928901 4.214642 4.827460 5.685282 6.023752 33 H 3.209969 3.808733 6.128323 4.610677 3.867730 34 H 2.647307 4.569323 5.117021 6.005608 4.132810 35 H 6.379161 4.855177 5.742093 4.875787 6.502384 36 H 6.126882 5.779574 4.328569 6.383516 6.555508 37 H 6.988794 4.638182 5.938278 5.353287 7.576501 38 H 3.680184 5.649360 5.132897 5.589730 3.148863 39 H 4.686698 7.264705 3.374555 7.403912 4.290617 40 H 4.977123 8.498063 2.161358 9.968088 6.266642 41 H 5.762186 9.422127 2.143135 9.827701 5.533405 42 H 1.081279 6.921034 5.115352 8.175746 3.145668 43 H 7.592578 1.080552 9.807615 2.948252 8.455355 44 H 3.131122 8.473477 6.180150 8.485027 1.081269 45 H 9.019530 2.736432 11.338946 2.163181 9.450072 46 H 7.300103 4.031004 8.831038 2.144392 6.966541 47 H 10.741951 5.077026 13.186274 3.407542 10.790483 48 H 9.367827 5.896310 11.124339 3.407547 8.717622 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807105 6.131719 8.072743 7.510001 8.386002 33 H 5.703820 4.896866 6.796907 6.133198 6.987145 34 H 7.040961 6.451398 8.255431 7.757314 8.577440 35 H 6.207857 4.664885 7.145786 5.849079 6.997468 36 H 7.674460 6.346995 8.729948 7.584143 8.696131 37 H 6.505767 5.547735 7.602099 6.796648 7.734556 38 H 6.919735 5.225776 7.767028 6.298233 7.501593 39 H 8.792642 6.997611 9.675238 8.071275 9.359615 40 H 11.137687 10.219857 12.371584 11.549127 12.566166 41 H 11.208170 9.474961 12.139389 10.552939 11.846582 42 H 9.168354 8.474643 10.279025 9.663545 10.509775 43 H 2.925932 4.318184 4.261152 5.319275 5.301288 44 H 9.617392 8.113504 10.319575 8.928781 10.008072 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406262 2.156616 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302529 3.269921 0.000000 34 H 9.937628 2.607890 1.781051 0.000000 35 H 8.238937 3.058901 4.231626 4.727257 0.000000 36 H 9.973943 2.502293 4.707789 4.531776 1.776983 37 H 9.043407 2.480502 4.849415 4.872999 1.774873 38 H 8.666329 4.031618 2.575997 3.457051 3.462726 39 H 10.507103 4.290945 4.522607 4.588537 3.514727 40 H 13.922610 4.492900 6.144048 4.650472 6.467532 41 H 12.990132 5.778974 6.599613 6.129394 5.550846 42 H 11.779472 4.885480 3.598457 2.547986 6.810829 43 H 6.636513 5.149127 4.649641 5.350333 5.912331 44 H 10.981529 6.956382 4.760066 5.184858 7.099868 45 H 4.581505 6.841122 5.911977 7.062813 6.674338 46 H 4.600254 5.557909 4.405742 5.942711 3.805770 47 H 2.671529 8.953387 7.688224 9.097360 8.165967 48 H 2.673887 8.037976 6.623082 8.282088 6.066560 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969680 4.804738 0.000000 39 H 3.118175 4.670082 2.432358 0.000000 40 H 4.977635 6.169030 6.054522 4.949560 0.000000 41 H 4.493115 6.262724 4.787555 2.503784 4.296846 42 H 6.390138 7.160928 4.508420 5.347938 4.604124 43 H 6.817052 5.601260 6.642723 8.325660 9.336506 44 H 7.238827 8.323602 3.674287 4.678564 7.084046 45 H 7.987606 6.718170 7.449226 9.299772 11.177813 46 H 5.511976 4.933205 4.312684 5.976715 9.459304 47 H 9.717385 8.516755 8.798566 10.733985 13.276861 48 H 7.828199 7.209781 6.383682 8.044736 11.889727 41 42 43 44 45 41 H 0.000000 42 H 6.216113 0.000000 43 H 10.467249 7.585160 0.000000 44 H 5.802064 4.162224 9.279740 0.000000 45 H 11.648120 9.216763 2.267008 10.098633 0.000000 46 H 8.453411 7.915377 4.784091 7.358578 4.293677 47 H 13.191749 11.096624 4.714175 11.250872 2.456484 48 H 10.495473 10.065989 6.340641 8.890977 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757733 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1736847494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1085. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2859 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3153 597. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000032 -0.000000957 -0.000000899 2 9 0.000000037 -0.000000841 -0.000000474 3 9 0.000000063 0.000000125 -0.000000212 4 8 0.000000001 0.000000383 -0.000000057 5 7 -0.000000102 -0.000000585 0.000000861 6 7 0.000000276 0.000000148 -0.000000348 7 7 -0.000000043 0.000000099 0.000000968 8 7 -0.000000087 -0.000000389 0.000001225 9 7 -0.000000031 0.000001129 0.000000268 10 6 0.000000159 -0.000000111 0.000000172 11 6 0.000000021 0.000000031 -0.000000398 12 6 -0.000000068 -0.000000347 0.000000300 13 6 -0.000000025 0.000000036 -0.000000417 14 6 0.000000190 0.000000067 -0.000001042 15 6 0.000000086 -0.000000485 -0.000000198 16 6 -0.000000196 -0.000000587 0.000000258 17 6 -0.000000036 0.000000490 -0.000000064 18 6 -0.000000166 -0.000000399 -0.000000490 19 6 0.000000286 -0.000000347 -0.000000155 20 6 -0.000000229 0.000000456 0.000000038 21 6 -0.000000009 -0.000000817 0.000001192 22 6 0.000000308 -0.000000696 -0.000000437 23 6 0.000000098 0.000000170 -0.000000528 24 6 0.000000071 0.000000060 -0.000000186 25 6 -0.000000523 0.000000069 0.000001784 26 6 0.000000193 -0.000000218 -0.000000261 27 6 -0.000000085 0.000000665 -0.000000246 28 6 -0.000000107 -0.000000005 0.000000107 29 6 -0.000000116 0.000000797 0.000000123 30 6 0.000000086 0.000000637 -0.000000112 31 6 -0.000000166 0.000000941 0.000000161 32 1 0.000000165 -0.000000413 -0.000000732 33 1 -0.000000057 -0.000000448 0.000000461 34 1 -0.000000038 -0.000000927 0.000000198 35 1 0.000000105 0.000000687 -0.000000765 36 1 0.000000119 0.000000446 -0.000000940 37 1 0.000000132 0.000000250 -0.000001259 38 1 -0.000000107 0.000000494 0.000000589 39 1 0.000000018 0.000000796 0.000000130 40 1 0.000000066 -0.000000739 -0.000000400 41 1 -0.000000038 0.000000884 -0.000000010 42 1 -0.000000185 -0.000001019 0.000001041 43 1 0.000000155 -0.000001006 -0.000000540 44 1 -0.000000239 0.000000202 0.000001795 45 1 0.000000070 -0.000000597 -0.000000434 46 1 0.000000022 0.000000701 -0.000000028 47 1 0.000000068 -0.000000078 -0.000000163 48 1 -0.000000108 0.000001248 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001795 RMS 0.000000522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000062 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 20 67 DE= -4.18D-11 DEPred=-2.82D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 -1 0 Eigenvalues --- 0.00134 0.00293 0.00300 0.00372 0.00541 Eigenvalues --- 0.00603 0.00955 0.01260 0.01501 0.01633 Eigenvalues --- 0.01813 0.01964 0.02011 0.02065 0.02079 Eigenvalues --- 0.02136 0.02143 0.02173 0.02176 0.02186 Eigenvalues --- 0.02206 0.02210 0.02212 0.02238 0.02248 Eigenvalues --- 0.02269 0.02276 0.02293 0.02397 0.02469 Eigenvalues --- 0.02493 0.02520 0.02787 0.02898 0.03909 Eigenvalues --- 0.04854 0.04928 0.05260 0.05577 0.05636 Eigenvalues --- 0.05719 0.05844 0.06034 0.06554 0.06593 Eigenvalues --- 0.07103 0.08305 0.08339 0.09388 0.12499 Eigenvalues --- 0.14691 0.15135 0.15447 0.15985 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16014 Eigenvalues --- 0.16043 0.16076 0.16202 0.16869 0.17393 Eigenvalues --- 0.17844 0.18847 0.20768 0.22037 0.22318 Eigenvalues --- 0.22684 0.23130 0.23304 0.24005 0.24195 Eigenvalues --- 0.24550 0.24747 0.24857 0.25003 0.25085 Eigenvalues --- 0.25396 0.25591 0.25849 0.26816 0.27354 Eigenvalues --- 0.27993 0.28799 0.29386 0.31155 0.31511 Eigenvalues --- 0.32169 0.33087 0.33899 0.34463 0.34504 Eigenvalues --- 0.34538 0.34589 0.34792 0.35178 0.35322 Eigenvalues --- 0.35406 0.35426 0.35470 0.35520 0.35550 Eigenvalues --- 0.35611 0.35664 0.35880 0.35933 0.36064 Eigenvalues --- 0.36335 0.41435 0.42285 0.42527 0.42585 Eigenvalues --- 0.43030 0.44626 0.45062 0.45646 0.46419 Eigenvalues --- 0.46750 0.47298 0.47581 0.47737 0.47841 Eigenvalues --- 0.48869 0.49342 0.50177 0.51248 0.52566 Eigenvalues --- 0.53673 0.54032 0.56290 0.57087 0.61300 Eigenvalues --- 0.64177 0.66995 1.26863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.52495835D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61548 0.38452 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 -0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 -0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 -0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 -0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 -0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 -0.00000 0.00000 2.49726 R14 2.55473 -0.00000 -0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 -0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 -0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 -0.00000 0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 -0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 -0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 -0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 0.00000 2.06559 R28 2.06565 -0.00000 -0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 -0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 -0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 -0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 -0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 -0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 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0.00000 1.98248 A37 2.11082 -0.00000 -0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 0.00000 0.00000 -0.00000 0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 -0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 -0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 -0.00000 -0.00000 -0.00000 2.05251 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 -0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 -0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 -0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 -0.00000 -0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92863 -0.00000 -0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 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0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 -0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 0.00000 -0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 -0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 -0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 0.00000 0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 -0.00000 -0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00640 -0.00000 -0.00000 -0.00000 -0.00000 0.00640 D2 3.12694 -0.00000 -0.00000 0.00000 0.00000 3.12694 D3 -0.00466 0.00000 -0.00000 -0.00000 -0.00000 -0.00466 D4 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D5 -2.79238 0.00000 0.00000 0.00000 0.00000 -2.79238 D6 -0.71241 0.00000 0.00000 -0.00000 0.00000 -0.71241 D7 1.41114 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0.00000 3.14007 D26 0.00908 -0.00000 -0.00000 -0.00000 -0.00000 0.00908 D27 -3.13935 -0.00000 -0.00000 -0.00000 -0.00000 -3.13935 D28 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D29 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D30 -0.90346 0.00000 0.00000 0.00000 0.00000 -0.90346 D31 1.25886 0.00000 0.00000 0.00000 0.00000 1.25887 D32 -2.97454 0.00000 0.00000 0.00000 0.00000 -2.97453 D33 -2.97405 0.00000 0.00000 0.00000 0.00000 -2.97404 D34 -0.81172 -0.00000 0.00000 0.00000 0.00000 -0.81172 D35 1.23807 0.00000 0.00000 0.00000 0.00000 1.23807 D36 1.19296 0.00000 0.00000 0.00000 0.00000 1.19296 D37 -2.92790 0.00000 0.00000 0.00000 0.00000 -2.92790 D38 -0.87812 0.00000 0.00000 0.00000 0.00000 -0.87812 D39 1.17325 -0.00000 -0.00000 -0.00000 -0.00000 1.17325 D40 -0.91099 -0.00000 -0.00000 -0.00000 -0.00000 -0.91099 D41 -3.01159 -0.00000 -0.00000 -0.00000 -0.00000 -3.01159 D42 -3.05882 -0.00000 -0.00000 -0.00000 -0.00000 -3.05882 D43 1.14012 -0.00000 -0.00000 -0.00000 -0.00000 1.14012 D44 -0.96048 -0.00000 -0.00000 -0.00000 -0.00000 -0.96048 D45 -0.95436 -0.00000 -0.00000 -0.00000 -0.00000 -0.95436 D46 -3.03860 0.00000 -0.00000 -0.00000 -0.00000 -3.03860 D47 1.14398 0.00000 -0.00000 -0.00000 -0.00000 1.14398 D48 -3.08297 0.00000 -0.00000 0.00000 -0.00000 -3.08297 D49 0.06581 -0.00000 -0.00000 -0.00000 -0.00000 0.06581 D50 1.14054 0.00000 -0.00000 -0.00000 -0.00000 1.14054 D51 -1.99387 -0.00000 -0.00000 -0.00000 -0.00000 -1.99387 D52 -0.97178 0.00000 -0.00000 0.00000 -0.00000 -0.97178 D53 2.17700 0.00000 -0.00000 -0.00000 -0.00000 2.17700 D54 1.12402 0.00000 0.00000 0.00000 0.00000 1.12403 D55 -0.97687 0.00000 0.00000 0.00000 0.00000 -0.97686 D56 -3.06857 0.00000 0.00000 0.00000 0.00000 -3.06856 D57 -1.06571 -0.00000 0.00000 0.00000 0.00000 -1.06571 D58 3.11658 -0.00000 0.00000 0.00000 0.00000 3.11659 D59 1.02488 0.00000 0.00000 0.00000 0.00000 1.02489 D60 -3.11802 0.00000 0.00000 0.00000 0.00000 -3.11801 D61 1.06428 0.00000 0.00000 0.00000 0.00000 1.06429 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0.00000 -0.00264 D99 -0.00135 -0.00000 -0.00000 0.00000 0.00000 -0.00135 D100 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D101 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D102 0.01473 0.00000 0.00000 -0.00000 0.00000 0.01473 D103 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D104 -3.12773 0.00000 0.00000 -0.00000 0.00000 -3.12773 D105 3.13649 -0.00000 -0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 -0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 -0.00000 0.00000 -0.00000 -0.00426 D108 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 -0.00000 -0.00000 0.00000 -0.00000 3.13048 D112 -0.00704 -0.00000 -0.00000 0.00000 -0.00000 -0.00704 D113 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 0.00000 0.00000 -0.00000 0.00000 -3.13964 D115 3.14036 -0.00000 0.00000 -0.00000 0.00000 3.14037 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 -0.00000 0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 -0.00000 -0.00000 0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 -0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.572871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726721 2.571939 2 9 0 -3.562986 -1.071724 1.753732 3 9 0 -7.004187 -1.083831 -1.411504 4 8 0 -0.860875 0.258428 -1.269405 5 7 0 -2.103444 2.031833 0.710581 6 7 0 1.541894 -1.033030 0.241348 7 7 0 -1.798961 2.729499 -0.403090 8 7 0 -3.482889 3.731119 0.711407 9 7 0 8.620906 0.986219 -1.665593 10 6 0 -1.547673 -0.221129 -0.144936 11 6 0 -0.889168 -1.576765 0.259137 12 6 0 -1.407277 0.798720 1.007978 13 6 0 -3.027265 -0.455958 -0.471873 14 6 0 -0.801483 -2.524473 -0.938160 15 6 0 0.471841 -1.400762 0.874603 16 6 0 -3.961824 -0.867179 0.477994 17 6 0 -3.505984 -0.269882 -1.770082 18 6 0 2.641013 -0.979579 1.066900 19 6 0 -5.299325 -1.084666 0.194705 20 6 0 -4.839759 -0.476112 -2.105838 21 6 0 -3.110417 2.639877 1.357010 22 6 0 2.392180 -1.322873 2.372487 23 6 0 -5.716755 -0.880300 -1.111861 24 6 0 3.933575 -0.568408 0.501219 25 6 0 -2.655854 3.736680 -0.357995 26 6 0 5.117456 -0.612734 1.250846 27 6 0 3.990421 -0.117217 -0.824676 28 6 0 6.322808 -0.213606 0.698907 29 6 0 5.191539 0.283526 -1.386914 30 6 0 6.367421 0.238937 -0.627058 31 6 0 7.609981 0.651016 -1.200510 32 1 0 -1.538711 -2.019642 1.021262 33 1 0 -0.345894 1.022472 1.144166 34 1 0 -1.815373 0.405590 1.939297 35 1 0 -0.137768 -2.106992 -1.696569 36 1 0 -1.789399 -2.680584 -1.379111 37 1 0 -0.406961 -3.493554 -0.621786 38 1 0 -1.036870 1.216799 -1.329811 39 1 0 -2.794837 0.038103 -2.528391 40 1 0 -5.988627 -1.401950 0.967906 41 1 0 -5.200511 -0.328868 -3.117464 42 1 0 -3.527690 2.261436 2.279956 43 1 0 3.074639 -1.355137 3.209626 44 1 0 -2.674817 4.499365 -1.124216 45 1 0 5.104031 -0.970003 2.275508 46 1 0 3.073655 -0.085917 -1.403028 47 1 0 7.234563 -0.252439 1.285430 48 1 0 5.227022 0.633232 -2.413302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732540 4.675546 0.000000 4 O 4.610891 4.267325 6.289843 0.000000 5 N 5.067339 3.584758 6.182870 2.934159 0.000000 6 N 2.560374 5.324341 8.704597 3.118259 4.785609 7 N 5.929269 4.713063 6.530908 2.781492 1.348967 8 N 7.147336 4.915298 6.331669 4.781021 2.188708 9 N 9.349953 12.820848 15.763667 9.517921 11.034092 10 C 3.857818 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104542 6.358261 2.388551 3.834090 12 C 3.665468 2.949880 6.381480 2.403528 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905296 14 C 3.915879 4.121003 6.385377 2.803174 5.017307 15 C 1.749067 4.142579 7.824175 3.020897 4.294380 16 C 5.218507 1.352190 3.587912 3.733132 3.451368 17 C 6.245474 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242582 9.959077 4.387961 5.630758 19 C 6.522255 2.333582 2.342320 4.862854 4.493589 20 C 7.387964 4.108671 2.352906 4.131669 4.659337 21 C 5.947335 3.760078 6.057401 4.198785 1.342230 22 C 1.712244 5.992490 10.132494 5.132861 5.850352 23 C 7.481951 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617122 11.115700 5.177405 6.576525 25 C 7.068714 5.329449 6.576869 4.018813 2.086508 26 C 4.705983 8.707103 12.419511 6.546071 7.708893 27 C 4.969022 8.038235 11.052606 4.886099 6.641583 28 C 6.079707 9.978875 13.521092 7.463403 8.720313 29 C 6.287104 9.399046 12.272163 6.053607 7.789277 30 C 6.764803 10.295580 13.459753 7.256807 8.761239 31 C 8.190137 11.684629 14.718291 8.480228 9.995476 32 H 2.772006 2.352180 6.055206 3.300942 4.102426 33 H 3.282725 3.886760 7.436452 2.583465 2.072628 34 H 3.387941 2.295875 6.353742 3.350894 2.058493 35 H 4.374433 4.970762 6.948081 2.510093 5.175725 36 H 4.787454 3.943190 5.453869 3.084150 5.164524 37 H 3.825918 4.633448 7.067801 3.834426 5.931540 38 H 5.200585 4.596394 6.395971 0.976267 2.442347 39 H 6.451724 4.489805 4.497199 2.318145 3.865738 40 H 6.925030 2.571052 2.606560 5.835774 5.191505 41 H 8.343609 5.192482 2.594902 4.753175 5.460646 42 H 5.848579 3.374627 6.074842 4.870514 2.131697 43 H 2.448293 6.801324 11.091040 6.176859 6.673030 44 H 8.005518 6.333124 7.070931 4.614869 3.127565 45 H 4.438825 8.683305 12.657644 7.046670 7.962896 46 H 4.892589 7.414982 10.127132 3.951830 5.979512 47 H 6.782687 10.838708 14.515738 8.504369 9.630510 48 H 7.110079 9.875996 12.391706 6.205761 8.090146 6 7 8 9 10 6 N 0.000000 7 N 5.072794 0.000000 8 N 6.940210 2.254099 0.000000 9 N 7.604354 10.639857 12.636711 0.000000 10 C 3.217736 2.972540 4.483151 10.352299 0.000000 11 C 2.491190 4.450862 5.924995 10.035685 1.560337 12 C 3.555368 2.423311 3.604869 10.380154 1.545644 13 C 4.660356 3.414762 4.374855 11.797658 1.533371 14 C 3.017790 5.374521 7.003102 10.081444 2.547822 15 C 1.296632 4.883451 6.480951 8.863269 2.551359 16 C 5.511300 4.288401 4.629061 12.897873 2.575567 17 C 5.487196 3.711991 4.708113 12.192217 2.545282 18 C 1.375665 5.969212 7.734289 6.862215 4.425933 19 C 6.841573 5.211311 5.172833 14.195847 3.864704 20 C 6.822385 4.735161 5.242019 13.547019 3.840310 21 C 6.031496 2.196793 1.321494 12.226800 3.589340 22 C 2.312736 6.456872 7.925809 7.773997 4.803509 23 C 7.385288 5.374208 5.438717 14.469244 4.330207 24 C 2.450213 6.675023 8.575200 5.392867 5.530117 25 C 6.382040 1.323146 1.351902 11.680761 4.115545 26 C 3.739034 7.857662 9.650181 4.830780 6.820961 27 C 2.823190 6.465173 8.545151 4.833850 5.580621 28 C 4.872161 8.708582 10.569424 3.508802 7.915593 29 C 4.207667 7.471129 9.567369 3.511694 6.871256 30 C 5.065346 8.540658 10.536386 2.591367 7.943098 31 C 6.460390 9.668720 11.670228 1.162168 9.259454 32 H 3.327431 4.964962 6.078412 10.930334 2.143536 33 H 2.933243 2.723847 4.167108 9.396785 2.156988 34 H 4.027891 3.299636 3.917584 11.056594 2.192822 35 H 2.780321 5.274874 7.146449 9.288880 2.819908 36 H 4.054360 5.497427 6.953281 11.040922 2.762343 37 H 3.255337 6.380586 7.964587 10.132141 3.498196 38 H 3.765673 1.930765 4.058496 9.666361 1.931964 39 H 5.256046 3.571035 4.960653 11.487495 2.702495 40 H 7.574480 6.041672 5.717771 15.035861 4.728089 41 H 7.565546 5.319020 5.839004 13.959546 4.710706 42 H 6.380448 3.225883 2.149958 12.836741 3.995459 43 H 3.356149 7.313545 8.666734 7.746663 5.822785 44 H 7.088922 2.102278 2.147719 11.841817 4.951011 45 H 4.102511 8.277228 9.913736 5.632717 7.117902 46 H 2.438706 5.715665 7.875841 5.656006 4.791425 47 H 5.840026 9.661656 11.448232 3.487802 8.898011 48 H 4.837743 7.602613 9.758241 3.493152 7.195270 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074132 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839254 4.483235 17 C 3.559972 3.641991 1.396117 3.617956 4.908802 18 C 3.670325 4.422043 5.896726 4.272907 2.218035 19 C 4.437994 4.399613 2.449868 4.856646 5.819667 20 C 4.734101 4.806556 2.440365 4.676209 6.160447 21 C 4.890740 2.532265 3.596654 6.104874 5.421443 22 C 3.911260 4.560582 6.181611 4.754336 2.436683 23 C 5.066586 5.087674 2.796963 5.185882 6.520401 24 C 4.932974 5.536293 7.029427 5.321538 3.579920 25 C 5.633358 3.472238 4.210597 6.555709 6.139632 26 C 6.163795 6.680070 8.326393 6.593961 4.726974 27 C 5.207237 5.773448 7.034709 5.363776 4.112839 28 C 7.352836 7.802215 9.426205 7.666525 5.972774 29 C 6.568497 7.038842 8.302582 6.633441 5.497893 30 C 7.532609 7.964460 9.421628 7.689368 6.300909 31 C 8.906689 9.284944 10.719482 8.994735 7.711610 32 H 1.094934 2.821457 2.624949 2.153531 2.108753 33 H 2.799009 1.093227 3.462237 4.138171 2.571656 34 H 2.758718 1.090160 2.832789 4.230012 3.102874 35 H 2.161141 4.167661 3.546123 1.090867 2.735199 36 H 2.170873 4.236717 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769073 3.739956 39 H 3.742951 3.874245 2.127765 3.615120 4.931723 40 H 5.151446 5.082649 3.426008 5.639115 6.461142 41 H 5.616614 5.716586 3.426120 5.377871 7.018627 42 H 5.077134 2.872911 3.899643 6.379138 5.602049 43 H 4.946339 5.438191 7.182979 5.796188 3.496994 44 H 6.482404 4.455074 5.010489 7.271747 6.979128 45 H 6.352350 6.865286 8.598275 6.900662 4.858526 46 H 4.548559 5.164716 6.182654 4.602102 3.699440 47 H 8.294704 8.709955 10.413196 8.642020 6.871814 48 H 7.030917 7.466356 8.549195 6.963477 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629999 6.807180 0.000000 19 C 1.384363 2.782145 7.988787 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714432 4.289740 6.801732 4.473756 4.969037 22 C 6.646061 7.284093 1.372708 7.997419 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901084 7.784277 1.469617 9.252400 9.152959 25 C 4.857978 4.332349 7.233963 5.526191 5.056878 26 C 9.115666 9.143701 2.510216 10.480814 10.508669 27 C 8.093058 7.557327 2.478433 9.395449 8.929852 28 C 10.307746 10.134310 3.778591 11.665631 11.512533 29 C 9.412016 8.723530 3.757900 10.697274 10.085675 30 C 10.446910 9.952363 4.270877 11.770308 11.326913 31 C 11.791054 11.168578 5.700055 13.099976 12.533398 32 H 2.737661 3.837111 4.307424 3.962271 4.801891 33 H 4.133946 4.488784 3.596635 5.466075 5.744832 34 H 2.891816 4.132060 4.747541 4.171617 5.127127 35 H 4.570477 3.837350 4.077921 5.591398 4.993595 36 H 3.384776 2.985132 5.339001 4.164545 3.833084 37 H 4.554604 4.616773 4.296728 5.514039 5.563908 38 H 4.020756 2.915576 4.908677 5.078328 4.234399 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640537 1.083350 3.409542 41 H 3.840761 2.165719 8.911892 3.398744 1.084071 42 H 3.636450 4.776070 7.073088 4.322425 5.333936 43 H 7.563843 8.323453 2.218187 8.904278 9.574160 44 H 5.746587 4.884025 7.942157 6.309437 5.514158 45 H 9.242908 9.538833 2.743590 10.610028 10.877458 46 H 7.324382 6.592437 2.662020 8.582368 7.954138 47 H 11.242283 11.166727 4.655877 12.608751 12.543523 48 H 9.749139 8.803110 4.626057 10.979838 10.132387 21 22 23 24 25 21 C 0.000000 22 C 6.856613 0.000000 23 C 5.027919 8.836932 0.000000 24 C 7.787380 2.539047 9.789186 0.000000 25 C 2.085868 7.650964 5.590521 7.917866 0.000000 26 C 8.848087 3.031420 11.092074 1.401956 9.051526 27 C 7.923586 3.772245 9.741356 1.401714 7.696966 28 C 9.877308 4.413749 12.193213 2.423510 9.866012 29 C 9.055604 4.954798 10.973650 2.423491 8.635075 30 C 9.976495 5.219105 12.145576 2.801503 9.681224 31 C 11.199259 6.624801 13.414718 4.230701 10.752606 32 H 4.928905 4.214641 4.827459 5.685283 6.023753 33 H 3.209967 3.808735 6.128323 4.610654 3.867729 34 H 2.647307 4.569325 5.117017 6.005592 4.132810 35 H 6.379166 4.855172 5.742103 4.875792 6.502388 36 H 6.126888 5.779573 4.328576 6.383522 6.555509 37 H 6.988797 4.638181 5.938281 5.353305 7.576503 38 H 3.680184 5.649365 5.132899 5.589718 3.148863 39 H 4.686701 7.264710 3.374555 7.403912 4.290619 40 H 4.977134 8.498060 2.161358 9.968083 6.266650 41 H 5.762192 9.422131 2.143135 9.827704 5.533410 42 H 1.081279 6.921032 5.115362 8.175720 3.145668 43 H 7.592578 1.080552 9.807615 2.948251 8.455357 44 H 3.131122 8.473479 6.180157 8.484999 1.081269 45 H 9.019536 2.736432 11.338947 2.163181 9.450081 46 H 7.300035 4.031003 8.831032 2.144392 6.966464 47 H 10.741937 5.077026 13.186274 3.407542 10.790471 48 H 9.367752 5.896309 11.124332 3.407547 8.717535 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807104 6.131721 8.072742 7.510004 8.386004 33 H 5.703812 4.896821 6.796892 6.133153 6.987113 34 H 7.040956 6.451365 8.255420 7.757280 8.577416 35 H 6.207854 4.664906 7.145787 5.849101 6.997479 36 H 7.674459 6.347012 8.729951 7.584161 8.696142 37 H 6.505771 5.547773 7.602110 6.796687 7.734582 38 H 6.919733 5.225745 7.767021 6.298201 7.501573 39 H 8.792645 6.997606 9.675240 8.071270 9.359614 40 H 11.137684 10.219848 12.371579 11.549117 12.566158 41 H 11.208174 9.474961 12.139393 10.552939 11.846584 42 H 9.168341 8.474593 10.279001 9.663488 10.509731 43 H 2.925933 4.318182 4.261151 5.319272 5.301285 44 H 9.617380 8.113442 10.319551 8.928710 10.008020 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302495 3.269919 0.000000 34 H 9.937601 2.607888 1.781051 0.000000 35 H 8.238950 3.058901 4.231623 4.727256 0.000000 36 H 9.973955 2.502294 4.707786 4.531774 1.776983 37 H 9.043436 2.480500 4.849413 4.872997 1.774874 38 H 8.666305 4.031617 2.575999 3.457050 3.462728 39 H 10.507101 4.290944 4.522608 4.588533 3.514737 40 H 13.922601 4.492899 6.144048 4.650468 6.467539 41 H 12.990134 5.778975 6.599614 6.129390 5.550859 42 H 11.779423 4.885486 3.598455 2.547988 6.810836 43 H 6.636511 5.149126 4.649644 5.350337 5.912325 44 H 10.981470 6.956383 4.760066 5.184858 7.099871 45 H 4.581505 6.841118 5.911986 7.062821 6.674324 46 H 4.600254 5.557913 4.405682 5.942669 3.805805 47 H 2.671529 8.953386 7.688217 9.097355 8.165963 48 H 2.673887 8.037980 6.623027 8.282045 6.066590 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969676 4.804739 0.000000 39 H 3.118174 4.670085 2.432359 0.000000 40 H 4.977641 6.169030 6.054523 4.949560 0.000000 41 H 4.493120 6.262729 4.787556 2.503785 4.296846 42 H 6.390148 7.160933 4.508422 5.347942 4.604137 43 H 6.817050 5.601257 6.642729 8.325665 9.336503 44 H 7.238827 8.323603 3.674286 4.678566 7.084055 45 H 7.987597 6.718159 7.449234 9.299777 11.177811 46 H 5.512001 4.933256 4.312638 5.976707 9.459293 47 H 9.717383 8.516759 8.798564 10.733988 13.276857 48 H 7.828224 7.209831 6.383639 8.044728 11.889715 41 42 43 44 45 41 H 0.000000 42 H 6.216119 0.000000 43 H 10.467253 7.585159 0.000000 44 H 5.802069 4.162224 9.279742 0.000000 45 H 11.648124 9.216769 2.267011 10.098643 0.000000 46 H 8.453409 7.915314 4.784088 7.358497 4.293677 47 H 13.191754 11.096609 4.714174 11.250859 2.456485 48 H 10.495471 10.065918 6.340638 8.890882 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757728 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740198021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2085. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3450 3154. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2085. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3382 2963. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000148 -0.000000938 -0.000000606 2 9 0.000000091 -0.000000889 -0.000000269 3 9 0.000000030 0.000000123 -0.000000264 4 8 -0.000000026 0.000000421 0.000000160 5 7 -0.000000218 -0.000000360 0.000000950 6 7 0.000000079 0.000000002 -0.000000419 7 7 -0.000000098 0.000000050 0.000001046 8 7 -0.000000232 -0.000000595 0.000001622 9 7 -0.000000106 0.000001117 0.000000280 10 6 -0.000000035 -0.000000034 -0.000000042 11 6 0.000000058 -0.000000168 -0.000000583 12 6 -0.000000016 -0.000000499 0.000000374 13 6 -0.000000007 -0.000000005 -0.000000092 14 6 0.000000124 0.000000313 -0.000000923 15 6 0.000000092 -0.000000302 -0.000000489 16 6 0.000000053 -0.000000392 -0.000000335 17 6 0.000000016 0.000000463 0.000000049 18 6 0.000000052 -0.000000264 -0.000000397 19 6 0.000000075 -0.000000393 -0.000000270 20 6 0.000000006 0.000000523 -0.000000073 21 6 -0.000000153 -0.000000677 0.000001085 22 6 0.000000091 -0.000000772 -0.000000466 23 6 0.000000016 0.000000076 -0.000000180 24 6 0.000000060 0.000000042 -0.000000233 25 6 -0.000000217 0.000000010 0.000001466 26 6 0.000000046 -0.000000176 -0.000000259 27 6 -0.000000017 0.000000539 -0.000000091 28 6 0.000000011 0.000000103 -0.000000126 29 6 -0.000000046 0.000000817 0.000000054 30 6 -0.000000042 0.000000604 0.000000017 31 6 -0.000000022 0.000000922 0.000000145 32 1 0.000000134 -0.000000482 -0.000000700 33 1 -0.000000036 -0.000000459 0.000000434 34 1 0.000000010 -0.000000841 0.000000214 35 1 0.000000086 0.000000632 -0.000000757 36 1 0.000000142 0.000000420 -0.000000946 37 1 0.000000189 0.000000209 -0.000001284 38 1 -0.000000105 0.000000440 0.000000524 39 1 -0.000000059 0.000000799 0.000000100 40 1 0.000000091 -0.000000725 -0.000000404 41 1 -0.000000045 0.000000883 -0.000000013 42 1 -0.000000072 -0.000001060 0.000000898 43 1 0.000000124 -0.000001048 -0.000000532 44 1 -0.000000284 0.000000286 0.000001777 45 1 0.000000086 -0.000000560 -0.000000416 46 1 -0.000000026 0.000000699 -0.000000047 47 1 0.000000037 -0.000000062 -0.000000166 48 1 -0.000000081 0.000001208 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001777 RMS 0.000000507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000024 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 20 68 DE= 5.55D-11 DEPred=-1.57D-11 R=-3.53D+00 Trust test=-3.53D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00187 0.00225 0.00302 0.00385 0.00544 Eigenvalues --- 0.00583 0.00958 0.01259 0.01501 0.01644 Eigenvalues --- 0.01814 0.01948 0.02013 0.02065 0.02079 Eigenvalues --- 0.02136 0.02144 0.02175 0.02176 0.02185 Eigenvalues --- 0.02207 0.02210 0.02212 0.02238 0.02248 Eigenvalues --- 0.02269 0.02276 0.02294 0.02397 0.02468 Eigenvalues --- 0.02492 0.02520 0.02793 0.02898 0.03909 Eigenvalues --- 0.04863 0.04929 0.05316 0.05581 0.05637 Eigenvalues --- 0.05718 0.05858 0.06029 0.06551 0.06612 Eigenvalues --- 0.07130 0.08272 0.08338 0.09375 0.12527 Eigenvalues --- 0.14587 0.15070 0.15345 0.15984 0.15990 Eigenvalues --- 0.16000 0.16000 0.16005 0.16006 0.16013 Eigenvalues --- 0.16034 0.16067 0.16191 0.16847 0.17301 Eigenvalues --- 0.17848 0.18836 0.20923 0.22030 0.22257 Eigenvalues --- 0.22680 0.23047 0.23276 0.24014 0.24209 Eigenvalues --- 0.24499 0.24748 0.24819 0.25003 0.25080 Eigenvalues --- 0.25301 0.25567 0.25848 0.26794 0.27385 Eigenvalues --- 0.27981 0.28806 0.29407 0.31068 0.31589 Eigenvalues --- 0.32101 0.33057 0.33817 0.34453 0.34506 Eigenvalues --- 0.34522 0.34567 0.34795 0.35186 0.35325 Eigenvalues --- 0.35405 0.35425 0.35468 0.35509 0.35554 Eigenvalues --- 0.35610 0.35659 0.35882 0.35956 0.36061 Eigenvalues --- 0.36342 0.41350 0.42227 0.42482 0.42543 Eigenvalues --- 0.43049 0.44383 0.45122 0.45639 0.46289 Eigenvalues --- 0.46694 0.46836 0.47514 0.47738 0.47792 Eigenvalues --- 0.48831 0.49279 0.49931 0.51263 0.52580 Eigenvalues --- 0.53687 0.54063 0.56260 0.57069 0.61328 Eigenvalues --- 0.64129 0.67059 1.26850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.19505923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87076855D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 -0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 -0.00000 0.00000 0.00000 0.00000 1.94474 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 -0.00000 0.00000 0.00000 0.00000 1.93101 A32 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 -0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 -0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92267 0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 -0.00000 0.00000 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0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D124 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-9.238121D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726688 2.571942 2 9 0 -3.562990 -1.071740 1.753723 3 9 0 -7.004176 -1.083846 -1.411529 4 8 0 -0.860875 0.258457 -1.269390 5 7 0 -2.103468 2.031834 0.710605 6 7 0 1.541901 -1.033023 0.241346 7 7 0 -1.798985 2.729513 -0.403057 8 7 0 -3.482934 3.731103 0.711436 9 7 0 8.620927 0.986153 -1.665618 10 6 0 -1.547675 -0.221115 -0.144928 11 6 0 -0.889163 -1.576751 0.259134 12 6 0 -1.407291 0.798725 1.007995 13 6 0 -3.027264 -0.455951 -0.471874 14 6 0 -0.801472 -2.524448 -0.938170 15 6 0 0.471845 -1.400744 0.874602 16 6 0 -3.961823 -0.867187 0.477985 17 6 0 -3.505978 -0.269867 -1.770084 18 6 0 2.641018 -0.979565 1.066899 19 6 0 -5.299322 -1.084682 0.194688 20 6 0 -4.839750 -0.476105 -2.105847 21 6 0 -3.110454 2.639860 1.357031 22 6 0 2.392181 -1.322846 2.372489 23 6 0 -5.716747 -0.880308 -1.111878 24 6 0 3.933583 -0.568408 0.501215 25 6 0 -2.655891 3.736684 -0.357960 26 6 0 5.117457 -0.612692 1.250858 27 6 0 3.990440 -0.117274 -0.824698 28 6 0 6.322812 -0.213581 0.698913 29 6 0 5.191562 0.283452 -1.386941 30 6 0 6.367436 0.238903 -0.627072 31 6 0 7.610000 0.650963 -1.200529 32 1 0 -1.538703 -2.019638 1.021256 33 1 0 -0.345910 1.022485 1.144187 34 1 0 -1.815386 0.405585 1.939310 35 1 0 -0.137764 -2.106956 -1.696578 36 1 0 -1.789387 -2.680566 -1.379119 37 1 0 -0.406939 -3.493528 -0.621806 38 1 0 -1.036877 1.216827 -1.329789 39 1 0 -2.794830 0.038129 -2.528388 40 1 0 -5.988624 -1.401978 0.967884 41 1 0 -5.200498 -0.328854 -3.117474 42 1 0 -3.527729 2.261404 2.279970 43 1 0 3.074638 -1.355109 3.209629 44 1 0 -2.674857 4.499377 -1.124173 45 1 0 5.104024 -0.969912 2.275536 46 1 0 3.073680 -0.086005 -1.403061 47 1 0 7.234560 -0.252381 1.285448 48 1 0 5.227053 0.633113 -2.413344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732541 4.675546 0.000000 4 O 4.610878 4.267324 6.289844 0.000000 5 N 5.067321 3.584755 6.182868 2.934159 0.000000 6 N 2.560374 5.324349 8.704597 3.118264 4.785632 7 N 5.929251 4.713061 6.530907 2.781493 1.348967 8 N 7.147319 4.915289 6.331655 4.781019 2.188708 9 N 9.349955 12.820867 15.763670 9.517936 11.034153 10 C 3.857809 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104542 6.358259 2.388550 3.834090 12 C 3.665451 2.949879 6.381481 2.403527 1.446949 13 C 5.007362 2.370544 4.134373 2.416537 2.905293 14 C 3.915889 4.120999 6.385370 2.803176 5.017307 15 C 1.749068 4.142583 7.824175 3.020892 4.294384 16 C 5.218505 1.352190 3.587912 3.733132 3.451365 17 C 6.245469 3.614341 3.609503 2.743427 3.663152 18 C 2.536987 6.242591 9.959079 4.387960 5.630775 19 C 6.522255 2.333582 2.342320 4.862855 4.493587 20 C 7.387960 4.108671 2.352906 4.131669 4.659335 21 C 5.947318 3.760070 6.057391 4.198783 1.342230 22 C 1.712244 5.992494 10.132494 5.132852 5.850350 23 C 7.481949 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617134 11.115703 5.177410 6.576556 25 C 7.068696 5.329444 6.576861 4.018812 2.086508 26 C 4.705984 8.707109 12.419512 6.546067 7.708901 27 C 4.969022 8.038257 11.052612 4.886121 6.641652 28 C 6.079708 9.978885 13.521093 7.463404 8.720334 29 C 6.287105 9.399068 12.272169 6.053629 7.789352 30 C 6.764804 10.295597 13.459757 7.256820 8.761290 31 C 8.190138 11.684648 14.718295 8.480243 9.995534 32 H 2.772008 2.352181 6.055208 3.300943 4.102425 33 H 3.282706 3.886761 7.436452 2.583463 2.072628 34 H 3.387925 2.295877 6.353745 3.350894 2.058493 35 H 4.374444 4.970757 6.948067 2.510091 5.175724 36 H 4.787461 3.943182 5.453860 3.084158 5.164525 37 H 3.825933 4.633449 7.067798 3.834425 5.931540 38 H 5.200570 4.596393 6.395971 0.976267 2.442348 39 H 6.451718 4.489805 4.497198 2.318147 3.865737 40 H 6.925031 2.571051 2.606561 5.835773 5.191502 41 H 8.343605 5.192482 2.594902 4.753176 5.460644 42 H 5.848563 3.374616 6.074829 4.870510 2.131696 43 H 2.448292 6.801328 11.091041 6.176849 6.673027 44 H 8.005500 6.333120 7.070923 4.614870 3.127565 45 H 4.438826 8.683305 12.657644 7.046659 7.962878 46 H 4.892590 7.415008 10.127139 3.951866 5.979607 47 H 6.782687 10.838714 14.515737 8.504364 9.630517 48 H 7.110080 9.876023 12.391713 6.205793 8.090243 6 7 8 9 10 6 N 0.000000 7 N 5.072815 0.000000 8 N 6.940234 2.254099 0.000000 9 N 7.604353 10.639922 12.636795 0.000000 10 C 3.217745 2.972540 4.483148 10.352317 0.000000 11 C 2.491190 4.450863 5.924993 10.035684 1.560337 12 C 3.555388 2.423311 3.604869 10.380197 1.545644 13 C 4.660360 3.414760 4.374846 11.797670 1.533370 14 C 3.017781 5.374523 7.003097 10.081423 2.547822 15 C 1.296631 4.883453 6.480954 8.863268 2.551358 16 C 5.511305 4.288398 4.629051 12.897888 2.575566 17 C 5.487198 3.711990 4.708103 12.192224 2.545281 18 C 1.375665 5.969226 7.734309 6.862216 4.425937 19 C 6.841577 5.211309 5.172821 14.195859 3.864704 20 C 6.822385 4.735159 5.242007 13.547023 3.840310 21 C 6.031519 2.196793 1.321494 12.226874 3.589337 22 C 2.312736 6.456868 7.925811 7.773999 4.803506 23 C 7.385290 5.374207 5.438705 14.469250 4.330206 24 C 2.450213 6.675053 8.575239 5.392867 5.530127 25 C 6.382063 1.323146 1.351902 11.680840 4.115543 26 C 3.739036 7.857667 9.650195 4.830780 6.820963 27 C 2.823188 6.465248 8.545235 4.833850 5.580645 28 C 4.872162 8.708601 10.569454 3.508803 7.915598 29 C 4.207665 7.471210 9.567464 3.511694 6.871280 30 C 5.065346 8.540712 10.536454 2.591367 7.943114 31 C 6.460389 9.668781 11.670307 1.162167 9.259472 32 H 3.327430 4.964963 6.078408 10.930332 2.143537 33 H 2.933269 2.723846 4.167110 9.396834 2.156988 34 H 4.027909 3.299636 3.917584 11.056635 2.192823 35 H 2.780316 5.274874 7.146442 9.288861 2.819905 36 H 4.054354 5.497432 6.953275 11.040904 2.762346 37 H 3.255318 6.380587 7.964583 10.132100 3.498197 38 H 3.765685 1.930767 4.058495 9.666393 1.931965 39 H 5.256047 3.571035 4.960646 11.487499 2.702496 40 H 7.574484 6.041670 5.717759 15.035873 4.728088 41 H 7.565544 5.319019 5.838993 13.959546 4.710706 42 H 6.380470 3.225883 2.149958 12.836814 3.995454 43 H 3.356148 7.313539 8.666734 7.746668 5.822781 44 H 7.088944 2.102279 2.147719 11.841902 4.951010 45 H 4.102515 8.277206 9.913718 5.632716 7.117896 46 H 2.438701 5.715769 7.875951 5.656006 4.791459 47 H 5.840027 9.661660 11.448245 3.487802 8.898011 48 H 4.837740 7.602721 9.758365 3.493152 7.195301 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529496 3.898469 3.074128 0.000000 15 C 1.504035 2.895965 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839249 4.483236 17 C 3.559971 3.641991 1.396117 3.617951 4.908800 18 C 3.670326 4.422058 5.896729 4.272903 2.218035 19 C 4.437994 4.399613 2.449869 4.856640 5.819669 20 C 4.734100 4.806556 2.440365 4.676203 6.160445 21 C 4.890738 2.532265 3.596646 6.104869 5.421447 22 C 3.911260 4.560580 6.181609 4.754338 2.436683 23 C 5.066584 5.087674 2.796963 5.185875 6.520401 24 C 4.932974 5.536318 7.029434 5.321529 3.579920 25 C 5.633358 3.472238 4.210591 6.555707 6.139634 26 C 6.163797 6.680076 8.326394 6.593964 4.726976 27 C 5.207234 5.773502 7.034725 5.363747 4.112837 28 C 7.352837 7.802230 9.426208 7.666523 5.972775 29 C 6.568495 7.038898 8.302599 6.633411 5.497892 30 C 7.532608 7.964498 9.421639 7.689352 6.300909 31 C 8.906688 9.284985 10.719495 8.994716 7.711610 32 H 1.094934 2.821456 2.624951 2.153531 2.108754 33 H 2.799012 1.093227 3.462236 4.138174 2.571661 34 H 2.758720 1.090160 2.832791 4.230013 3.102878 35 H 2.161141 4.167661 3.546115 1.090867 2.735201 36 H 2.170873 4.236718 2.702655 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718684 38 H 3.217230 2.403591 2.737854 3.769074 3.739954 39 H 3.742951 3.874245 2.127766 3.615117 4.931720 40 H 5.151445 5.082649 3.426008 5.639108 6.461143 41 H 5.616613 5.716585 3.426120 5.377865 7.018625 42 H 5.077130 2.872910 3.899633 6.379130 5.602052 43 H 4.946338 5.438188 7.182977 5.796190 3.496994 44 H 6.482404 4.455074 5.010484 7.271746 6.979131 45 H 6.352355 6.865272 8.598270 6.900679 4.858530 46 H 4.548554 5.164789 6.182676 4.602057 3.699437 47 H 8.294706 8.709960 10.413196 8.642024 6.871815 48 H 7.030913 7.466426 8.549217 6.963436 6.128554 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630005 6.807180 0.000000 19 C 1.384364 2.782145 7.988792 0.000000 20 C 2.756789 1.390762 8.141356 2.423641 0.000000 21 C 3.714422 4.289732 6.801753 4.473745 4.969027 22 C 6.646062 7.284089 1.372708 7.997421 8.548292 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901092 7.784279 1.469616 9.252407 9.152959 25 C 4.857972 4.332343 7.233980 5.526184 5.056870 26 C 9.115669 9.143699 2.510216 10.480818 10.508667 27 C 8.093074 7.557336 2.478432 9.395462 8.929858 28 C 10.307752 10.134310 3.778592 11.665636 11.512532 29 C 9.412034 8.723540 3.757901 10.697288 10.085681 30 C 10.446922 9.952368 4.270877 11.770318 11.326916 31 C 11.791068 11.168584 5.700055 13.099987 12.533401 32 H 2.737663 3.837114 4.307424 3.962273 4.801893 33 H 4.133946 4.488783 3.596654 5.466076 5.744831 34 H 2.891819 4.132063 4.747555 4.171620 5.127129 35 H 4.570469 3.837338 4.077922 5.591387 4.993581 36 H 3.384768 2.985131 5.338998 4.164535 3.833079 37 H 4.554603 4.616771 4.296717 5.514037 5.563905 38 H 4.020755 2.915576 4.908682 5.078327 4.234398 39 H 3.349589 1.084259 6.596229 3.866306 2.150505 40 H 2.152655 3.865446 8.640542 1.083350 3.409542 41 H 3.840760 2.165719 8.911889 3.398743 1.084071 42 H 3.636437 4.776060 7.073109 4.322411 5.333925 43 H 7.563844 8.323449 2.218187 8.904280 9.574157 44 H 5.746582 4.884020 7.942174 6.309431 5.514151 45 H 9.242907 9.538828 2.743591 10.610028 10.877454 46 H 7.324404 6.592451 2.662020 8.582384 7.954148 47 H 11.242286 11.166725 4.655877 12.608754 12.543520 48 H 9.749161 8.803124 4.626057 10.979855 10.132396 21 22 23 24 25 21 C 0.000000 22 C 6.856616 0.000000 23 C 5.027908 8.836932 0.000000 24 C 7.787417 2.539048 9.789189 0.000000 25 C 2.085868 7.650962 5.590514 7.917902 0.000000 26 C 8.848100 3.031420 11.092074 1.401956 9.051536 27 C 7.923663 3.772247 9.741364 1.401714 7.697049 28 C 9.877336 4.413750 12.193214 2.423510 9.866037 29 C 9.055689 4.954800 10.973659 2.423491 8.635168 30 C 9.976555 5.219107 12.145581 2.801504 9.681287 31 C 11.199328 6.624803 13.414724 4.230702 10.752679 32 H 4.928901 4.214641 4.827461 5.685282 6.023752 33 H 3.209970 3.808733 6.128322 4.610685 3.867729 34 H 2.647307 4.569325 5.117020 6.005616 4.132810 35 H 6.379160 4.855179 5.742090 4.875786 6.502384 36 H 6.126881 5.779575 4.328568 6.383515 6.555509 37 H 6.988794 4.638183 5.938278 5.353283 7.576501 38 H 3.680183 5.649357 5.132898 5.589733 3.148863 39 H 4.686694 7.264705 3.374555 7.403913 4.290614 40 H 4.977123 8.498063 2.161358 9.968090 6.266643 41 H 5.762182 9.422127 2.143135 9.827702 5.533403 42 H 1.081279 6.921036 5.115349 8.175756 3.145668 43 H 7.592579 1.080552 9.807615 2.948252 8.455354 44 H 3.131122 8.473476 6.180150 8.485035 1.081269 45 H 9.019520 2.736431 11.338945 2.163181 9.450059 46 H 7.300134 4.031005 8.831043 2.144392 6.966575 47 H 10.741950 5.077026 13.186274 3.407542 10.790480 48 H 9.367860 5.896311 11.124343 3.407547 8.717659 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424367 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807105 6.131718 8.072743 7.510000 8.386002 33 H 5.703820 4.896887 6.796910 6.133219 6.987158 34 H 7.040963 6.451414 8.255436 7.757330 8.577451 35 H 6.207861 4.664877 7.145788 5.849071 6.997465 36 H 7.674463 6.346988 8.729949 7.584136 8.696128 37 H 6.505769 5.547721 7.602099 6.796633 7.734548 38 H 6.919732 5.225788 7.767028 6.298245 7.501599 39 H 8.792642 6.997615 9.675238 8.071279 9.359617 40 H 11.137688 10.219861 12.371585 11.549131 12.566169 41 H 11.208170 9.474963 12.139389 10.552941 11.846584 42 H 9.168356 8.474666 10.279031 9.663569 10.509791 43 H 2.925932 4.318186 4.261152 5.319277 5.301289 44 H 9.617389 8.113528 10.319577 8.928808 10.008087 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872374 1.084810 3.406262 2.156616 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302543 3.269920 0.000000 34 H 9.937640 2.607889 1.781051 0.000000 35 H 8.238933 3.058901 4.231628 4.727258 0.000000 36 H 9.973939 2.502292 4.707790 4.531775 1.776983 37 H 9.043398 2.480502 4.849416 4.872999 1.774873 38 H 8.666336 4.031618 2.575997 3.457051 3.462726 39 H 10.507105 4.290947 4.522607 4.588536 3.514726 40 H 13.922613 4.492900 6.144048 4.650470 6.467529 41 H 12.990133 5.778977 6.599613 6.129392 5.550844 42 H 11.779491 4.885480 3.598458 2.547987 6.810828 43 H 6.636515 5.149126 4.649641 5.350335 5.912332 44 H 10.981548 6.956383 4.760066 5.184858 7.099868 45 H 4.581505 6.841123 5.911969 7.062809 6.674346 46 H 4.600254 5.557907 4.405772 5.942733 3.805755 47 H 2.671529 8.953387 7.688223 9.097361 8.165971 48 H 2.673887 8.037974 6.623108 8.282108 6.066547 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969683 4.804738 0.000000 39 H 3.118179 4.670084 2.432359 0.000000 40 H 4.977630 6.169028 6.054523 4.949560 0.000000 41 H 4.493117 6.262725 4.787556 2.503784 4.296846 42 H 6.390137 7.160928 4.508420 5.347935 4.604122 43 H 6.817052 5.601260 6.642720 8.325660 9.336506 44 H 7.238828 8.323602 3.674288 4.678562 7.084048 45 H 7.987613 6.718180 7.449218 9.299771 11.177812 46 H 5.511964 4.933183 4.312704 5.976721 9.459309 47 H 9.717388 8.516758 8.798562 10.733984 13.276861 48 H 7.828188 7.209761 6.383701 8.044741 11.889732 41 42 43 44 45 41 H 0.000000 42 H 6.216108 0.000000 43 H 10.467249 7.585163 0.000000 44 H 5.802062 4.162224 9.279738 0.000000 45 H 11.648119 9.216756 2.267005 10.098620 0.000000 46 H 8.453414 7.915407 4.784093 7.358613 4.293678 47 H 13.191749 11.096624 4.714174 11.250868 2.456484 48 H 10.495475 10.066020 6.340643 8.891015 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757734 0.0628112 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1734396127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3056. Iteration 1 A*A^-1 deviation from orthogonality is 4.71D-15 for 1634 1441. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3056. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3153 597. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 -0.000000024 -0.000000944 -0.000000869 2 9 0.000000027 -0.000000841 -0.000000465 3 9 0.000000147 0.000000134 -0.000000179 4 8 -0.000000024 0.000000369 -0.000000020 5 7 -0.000000070 -0.000000604 0.000000867 6 7 0.000000274 0.000000164 -0.000000419 7 7 0.000000011 0.000000064 0.000000917 8 7 -0.000000121 -0.000000436 0.000001316 9 7 0.000000005 0.000001141 0.000000259 10 6 0.000000159 -0.000000050 0.000000095 11 6 0.000000002 -0.000000010 -0.000000403 12 6 -0.000000099 -0.000000284 0.000000364 13 6 -0.000000021 0.000000027 -0.000000438 14 6 0.000000218 0.000000051 -0.000001085 15 6 0.000000095 -0.000000533 -0.000000174 16 6 -0.000000256 -0.000000598 0.000000235 17 6 -0.000000049 0.000000474 -0.000000070 18 6 -0.000000228 -0.000000421 -0.000000508 19 6 0.000000435 -0.000000346 -0.000000029 20 6 -0.000000156 0.000000470 0.000000051 21 6 -0.000000073 -0.000000751 0.000001215 22 6 0.000000325 -0.000000702 -0.000000403 23 6 -0.000000089 0.000000164 -0.000000662 24 6 0.000000122 0.000000077 -0.000000141 25 6 -0.000000517 0.000000062 0.000001786 26 6 0.000000187 -0.000000246 -0.000000210 27 6 -0.000000080 0.000000696 -0.000000336 28 6 -0.000000083 -0.000000015 0.000000205 29 6 -0.000000173 0.000000789 0.000000083 30 6 0.000000097 0.000000658 -0.000000150 31 6 -0.000000209 0.000000921 0.000000175 32 1 0.000000153 -0.000000382 -0.000000744 33 1 -0.000000055 -0.000000459 0.000000455 34 1 -0.000000011 -0.000000921 0.000000177 35 1 0.000000101 0.000000688 -0.000000750 36 1 0.000000135 0.000000458 -0.000000922 37 1 0.000000124 0.000000266 -0.000001245 38 1 -0.000000126 0.000000469 0.000000592 39 1 0.000000021 0.000000795 0.000000148 40 1 0.000000025 -0.000000742 -0.000000410 41 1 -0.000000053 0.000000883 -0.000000018 42 1 -0.000000154 -0.000001023 0.000001003 43 1 0.000000153 -0.000001002 -0.000000542 44 1 -0.000000222 0.000000204 0.000001770 45 1 0.000000065 -0.000000586 -0.000000472 46 1 0.000000027 0.000000690 -0.000000008 47 1 0.000000082 -0.000000068 -0.000000173 48 1 -0.000000097 0.000001249 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001786 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000068 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 20 69 DE= -1.82D-11 DEPred=-9.24D-12 R= 1.97D+00 Trust test= 1.97D+00 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00145 0.00273 0.00302 0.00369 0.00540 Eigenvalues --- 0.00595 0.00953 0.01243 0.01501 0.01638 Eigenvalues --- 0.01814 0.01962 0.02010 0.02066 0.02079 Eigenvalues --- 0.02136 0.02144 0.02173 0.02176 0.02186 Eigenvalues --- 0.02206 0.02210 0.02212 0.02238 0.02248 Eigenvalues --- 0.02269 0.02276 0.02293 0.02403 0.02466 Eigenvalues --- 0.02496 0.02519 0.02789 0.02902 0.03907 Eigenvalues --- 0.04854 0.04928 0.05270 0.05578 0.05636 Eigenvalues --- 0.05721 0.05849 0.06032 0.06538 0.06597 Eigenvalues --- 0.07113 0.08281 0.08340 0.09391 0.12501 Eigenvalues --- 0.14685 0.15127 0.15452 0.15983 0.15994 Eigenvalues --- 0.16000 0.16000 0.16005 0.16006 0.16014 Eigenvalues --- 0.16047 0.16076 0.16209 0.16870 0.17345 Eigenvalues --- 0.17857 0.18835 0.20833 0.22036 0.22330 Eigenvalues --- 0.22683 0.23133 0.23298 0.24006 0.24190 Eigenvalues --- 0.24566 0.24765 0.24857 0.25002 0.25086 Eigenvalues --- 0.25531 0.25580 0.25849 0.26820 0.27418 Eigenvalues --- 0.28039 0.28801 0.29391 0.31131 0.31525 Eigenvalues --- 0.32222 0.33080 0.33944 0.34463 0.34505 Eigenvalues --- 0.34530 0.34619 0.34795 0.35193 0.35333 Eigenvalues --- 0.35405 0.35427 0.35470 0.35521 0.35549 Eigenvalues --- 0.35613 0.35666 0.35888 0.35945 0.36059 Eigenvalues --- 0.36381 0.41410 0.42204 0.42519 0.42576 Eigenvalues --- 0.43049 0.44655 0.45060 0.45637 0.46454 Eigenvalues --- 0.46754 0.47293 0.47584 0.47740 0.47828 Eigenvalues --- 0.48912 0.49364 0.50047 0.51223 0.52562 Eigenvalues --- 0.53669 0.54037 0.56305 0.57072 0.61296 Eigenvalues --- 0.64206 0.67022 1.26864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-4.93275298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.44931322D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94474 -0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 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0.00000 0.00512 D104 -3.12773 0.00000 0.00000 0.00001 0.00001 -3.12772 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 -0.00000 0.00000 -0.00001 -0.00001 3.13048 D112 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00190 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000344 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.201445D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726732 2.571939 2 9 0 -3.562984 -1.071719 1.753736 3 9 0 -7.004191 -1.083828 -1.411493 4 8 0 -0.860876 0.258416 -1.269411 5 7 0 -2.103436 2.031833 0.710569 6 7 0 1.541892 -1.033032 0.241350 7 7 0 -1.798950 2.729493 -0.403105 8 7 0 -3.482871 3.731128 0.711392 9 7 0 8.620897 0.986246 -1.665584 10 6 0 -1.547673 -0.221134 -0.144938 11 6 0 -0.889170 -1.576770 0.259140 12 6 0 -1.407274 0.798719 1.007971 13 6 0 -3.027266 -0.455961 -0.471872 14 6 0 -0.801486 -2.524482 -0.938154 15 6 0 0.471839 -1.400767 0.874605 16 6 0 -3.961824 -0.867178 0.477998 17 6 0 -3.505987 -0.269889 -1.770081 18 6 0 2.641011 -0.979583 1.066901 19 6 0 -5.299326 -1.084662 0.194712 20 6 0 -4.839764 -0.476117 -2.105833 21 6 0 -3.110404 2.639886 1.356998 22 6 0 2.392179 -1.322881 2.372487 23 6 0 -5.716758 -0.880300 -1.111854 24 6 0 3.933572 -0.568408 0.501221 25 6 0 -2.655838 3.736679 -0.358012 26 6 0 5.117458 -0.612760 1.250839 27 6 0 3.990412 -0.117185 -0.824664 28 6 0 6.322809 -0.213625 0.698902 29 6 0 5.191528 0.283565 -1.386900 30 6 0 6.367415 0.238950 -0.627052 31 6 0 7.609973 0.651036 -1.200503 32 1 0 -1.538714 -2.019643 1.021266 33 1 0 -0.345890 1.022468 1.144158 34 1 0 -1.815371 0.405594 1.939291 35 1 0 -0.137771 -2.107006 -1.696564 36 1 0 -1.789403 -2.680593 -1.379105 37 1 0 -0.406968 -3.493564 -0.621776 38 1 0 -1.036866 1.216788 -1.329819 39 1 0 -2.794841 0.038092 -2.528392 40 1 0 -5.988627 -1.401942 0.967916 41 1 0 -5.200517 -0.328875 -3.117459 42 1 0 -3.527678 2.261452 2.279946 43 1 0 3.074639 -1.355145 3.209626 44 1 0 -2.674797 4.499362 -1.124236 45 1 0 5.104037 -0.970057 2.275491 46 1 0 3.073642 -0.085867 -1.403009 47 1 0 7.234567 -0.252478 1.285417 48 1 0 5.227007 0.633295 -2.413280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732540 4.675546 0.000000 4 O 4.610896 4.267325 6.289843 0.000000 5 N 5.067346 3.584761 6.182871 2.934159 0.000000 6 N 2.560373 5.324337 8.704597 3.118258 4.785602 7 N 5.929276 4.713066 6.530911 2.781491 1.348967 8 N 7.147344 4.915306 6.331677 4.781021 2.188708 9 N 9.349953 12.820840 15.763666 9.517916 11.034069 10 C 3.857822 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358261 2.388551 3.834090 12 C 3.665475 2.949880 6.381479 2.403529 1.446949 13 C 5.007369 2.370545 4.134372 2.416537 2.905297 14 C 3.915876 4.121003 6.385380 2.803174 5.017307 15 C 1.749067 4.142577 7.824176 3.020898 4.294379 16 C 5.218508 1.352190 3.587912 3.733132 3.451370 17 C 6.245476 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242578 9.959077 4.387962 5.630753 19 C 6.522255 2.333582 2.342320 4.862854 4.493591 20 C 7.387965 4.108671 2.352906 4.131668 4.659337 21 C 5.947343 3.760085 6.057406 4.198785 1.342230 22 C 1.712244 5.992488 10.132494 5.132865 5.850354 23 C 7.481951 3.589845 1.337420 4.990098 4.985763 24 C 3.978311 7.617117 11.115700 5.177404 6.576515 25 C 7.068721 5.329455 6.576875 4.018812 2.086508 26 C 4.705983 8.707102 12.419512 6.546074 7.708896 27 C 4.969021 8.038225 11.052604 4.886090 6.641551 28 C 6.079707 9.978873 13.521093 7.463405 8.720311 29 C 6.287103 9.399035 12.272161 6.053597 7.789244 30 C 6.764802 10.295573 13.459752 7.256803 8.761220 31 C 8.190137 11.684622 14.718291 8.480224 9.995455 32 H 2.772005 2.352178 6.055205 3.300943 4.102427 33 H 3.282732 3.886759 7.436451 2.583468 2.072628 34 H 3.387949 2.295873 6.353738 3.350895 2.058493 35 H 4.374429 4.970762 6.948085 2.510093 5.175725 36 H 4.787451 3.943191 5.453872 3.084148 5.164524 37 H 3.825912 4.633447 7.067803 3.834425 5.931540 38 H 5.200589 4.596395 6.395974 0.976267 2.442346 39 H 6.451726 4.489805 4.497199 2.318144 3.865736 40 H 6.925029 2.571052 2.606560 5.835774 5.191507 41 H 8.343611 5.192482 2.594902 4.753175 5.460646 42 H 5.848588 3.374636 6.074847 4.870515 2.131697 43 H 2.448293 6.801322 11.091040 6.176863 6.673033 44 H 8.005525 6.333130 7.070939 4.614868 3.127565 45 H 4.438825 8.683307 12.657646 7.046678 7.962914 46 H 4.892588 7.414968 10.127128 3.951812 5.979466 47 H 6.782687 10.838708 14.515740 8.504373 9.630516 48 H 7.110078 9.875983 12.391703 6.205747 8.090101 6 7 8 9 10 6 N 0.000000 7 N 5.072785 0.000000 8 N 6.940202 2.254099 0.000000 9 N 7.604354 10.639830 12.636676 0.000000 10 C 3.217733 2.972540 4.483154 10.352292 0.000000 11 C 2.491190 4.450861 5.924997 10.035686 1.560337 12 C 3.555362 2.423311 3.604869 10.380139 1.545644 13 C 4.660354 3.414763 4.374860 11.797653 1.533371 14 C 3.017793 5.374520 7.003105 10.081452 2.547822 15 C 1.296632 4.883449 6.480950 8.863269 2.551359 16 C 5.511297 4.288403 4.629069 12.897868 2.575567 17 C 5.487196 3.711992 4.708118 12.192215 2.545282 18 C 1.375665 5.969206 7.734281 6.862215 4.425931 19 C 6.841571 5.211314 5.172842 14.195843 3.864705 20 C 6.822386 4.735162 5.242025 13.547019 3.840310 21 C 6.031489 2.196793 1.321494 12.226772 3.589342 22 C 2.312736 6.456874 7.925810 7.773996 4.803511 23 C 7.385288 5.374211 5.438726 14.469242 4.330207 24 C 2.450213 6.675011 8.575185 5.392867 5.530114 25 C 6.382031 1.323146 1.351902 11.680727 4.115546 26 C 3.739033 7.857664 9.650182 4.830780 6.820963 27 C 2.823191 6.465137 8.545111 4.833850 5.580610 28 C 4.872160 8.708578 10.569417 3.508803 7.915593 29 C 4.207668 7.471091 9.567325 3.511695 6.871246 30 C 5.065346 8.540637 10.536359 2.591367 7.943093 31 C 6.460390 9.668696 11.670197 1.162168 9.259448 32 H 3.327432 4.964962 6.078415 10.930335 2.143536 33 H 2.933234 2.723847 4.167106 9.396767 2.156988 34 H 4.027886 3.299636 3.917585 11.056581 2.192821 35 H 2.780323 5.274873 7.146451 9.288888 2.819908 36 H 4.054362 5.497426 6.953285 11.040930 2.762342 37 H 3.255343 6.380585 7.964589 10.132155 3.498196 38 H 3.765668 1.930763 4.058495 9.666347 1.931965 39 H 5.256047 3.571034 4.960655 11.487494 2.702495 40 H 7.574478 6.041676 5.717782 15.035856 4.728089 41 H 7.565547 5.319021 5.839009 13.959547 4.710706 42 H 6.380442 3.225884 2.149958 12.836714 3.995462 43 H 3.356149 7.313547 8.666734 7.746662 5.822787 44 H 7.088912 2.102278 2.147719 11.841780 4.951012 45 H 4.102509 8.277245 9.913755 5.632717 7.117908 46 H 2.438708 5.715612 7.875786 5.656007 4.791408 47 H 5.840025 9.661661 11.448235 3.487802 8.898013 48 H 4.837745 7.602560 9.758182 3.493152 7.195256 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529497 3.898468 3.074133 0.000000 15 C 1.504035 2.895961 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839255 4.483234 17 C 3.559972 3.641990 1.396117 3.617958 4.908803 18 C 3.670325 4.422040 5.896725 4.272908 2.218035 19 C 4.437994 4.399612 2.449868 4.856648 5.819667 20 C 4.734102 4.806555 2.440365 4.676212 6.160447 21 C 4.890742 2.532265 3.596658 6.104877 5.421443 22 C 3.911260 4.560585 6.181612 4.754334 2.436683 23 C 5.066586 5.087673 2.796963 5.185885 6.520401 24 C 4.932974 5.536286 7.029425 5.321542 3.579920 25 C 5.633359 3.472238 4.210601 6.555710 6.139631 26 C 6.163794 6.680073 8.326395 6.593957 4.726973 27 C 5.207239 5.773425 7.034702 5.363790 4.112839 28 C 7.352836 7.802214 9.426205 7.666524 5.972773 29 C 6.568499 7.038819 8.302575 6.633455 5.497894 30 C 7.532609 7.964447 9.421625 7.689375 6.300909 31 C 8.906689 9.284929 10.719478 8.994743 7.711610 32 H 1.094934 2.821457 2.624948 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138170 2.571654 34 H 2.758717 1.090160 2.832786 4.230012 3.102874 35 H 2.161141 4.167660 3.546125 1.090867 2.735198 36 H 2.170873 4.236716 2.702658 1.093063 3.439532 37 H 2.163939 4.698977 4.014407 1.093096 2.718687 38 H 3.217230 2.403590 2.737857 3.769073 3.739956 39 H 3.742952 3.874244 2.127765 3.615121 4.931724 40 H 5.151446 5.082649 3.426008 5.639116 6.461141 41 H 5.616615 5.716584 3.426120 5.377874 7.018629 42 H 5.077137 2.872911 3.899647 6.379142 5.602050 43 H 4.946339 5.438194 7.182980 5.796186 3.496994 44 H 6.482404 4.455074 5.010493 7.271747 6.979126 45 H 6.352347 6.865300 8.598279 6.900650 4.858524 46 H 4.548561 5.164681 6.182642 4.602125 3.699441 47 H 8.294703 8.709960 10.413198 8.642015 6.871813 48 H 7.030920 7.466325 8.549185 6.963496 6.128557 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629997 6.807181 0.000000 19 C 1.384363 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714438 4.289743 6.801726 4.473762 4.969040 22 C 6.646060 7.284094 1.372708 7.997419 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901081 7.784276 1.469617 9.252398 9.152959 25 C 4.857984 4.332353 7.233956 5.526198 5.056883 26 C 9.115666 9.143704 2.510216 10.480814 10.508671 27 C 8.093050 7.557323 2.478433 9.395443 8.929850 28 C 10.307745 10.134311 3.778591 11.665630 11.512535 29 C 9.412009 8.723526 3.757900 10.697269 10.085673 30 C 10.446905 9.952361 4.270877 11.770305 11.326913 31 C 11.791049 11.168577 5.700055 13.099972 12.533397 32 H 2.737660 3.837111 4.307424 3.962270 4.801891 33 H 4.133946 4.488785 3.596630 5.466074 5.744832 34 H 2.891813 4.132058 4.747538 4.171613 5.127124 35 H 4.570479 3.837354 4.077922 5.591401 4.993600 36 H 3.384778 2.985133 5.339002 4.164547 3.833086 37 H 4.554603 4.616774 4.296732 5.514039 5.563909 38 H 4.020758 2.915579 4.908674 5.078330 4.234402 39 H 3.349589 1.084259 6.596232 3.866306 2.150506 40 H 2.152655 3.865446 8.640535 1.083350 3.409542 41 H 3.840761 2.165719 8.911893 3.398744 1.084071 42 H 3.636457 4.776073 7.073083 4.322431 5.333939 43 H 7.563842 8.323455 2.218187 8.904277 9.574161 44 H 5.746594 4.884029 7.942149 6.309445 5.514163 45 H 9.242911 9.538837 2.743589 10.610030 10.877461 46 H 7.324372 6.592430 2.662020 8.582360 7.954134 47 H 11.242284 11.166730 4.655877 12.608752 12.543526 48 H 9.749129 8.803104 4.626057 10.979830 10.132383 21 22 23 24 25 21 C 0.000000 22 C 6.856615 0.000000 23 C 5.027924 8.836932 0.000000 24 C 7.787368 2.539047 9.789185 0.000000 25 C 2.085868 7.650965 5.590528 7.917852 0.000000 26 C 8.848089 3.031420 11.092075 1.401956 9.051528 27 C 7.923551 3.772244 9.741353 1.401714 7.696926 28 C 9.877303 4.413750 12.193213 2.423510 9.866006 29 C 9.055567 4.954797 10.973647 2.423491 8.635031 30 C 9.976472 5.219105 12.145574 2.801503 9.681197 31 C 11.199233 6.624801 13.414716 4.230701 10.752575 32 H 4.928909 4.214641 4.827458 5.685283 6.023755 33 H 3.209966 3.808737 6.128322 4.610645 3.867728 34 H 2.647308 4.569329 5.117013 6.005587 4.132810 35 H 6.379167 4.855171 5.742107 4.875795 6.502388 36 H 6.126891 5.779572 4.328579 6.383525 6.555511 37 H 6.988800 4.638179 5.938282 5.353311 7.576504 38 H 3.680184 5.649366 5.132901 5.589712 3.148862 39 H 4.686702 7.264712 3.374555 7.403913 4.290620 40 H 4.977141 8.498058 2.161358 9.968080 6.266658 41 H 5.762194 9.422133 2.143135 9.827705 5.533414 42 H 1.081279 6.921034 5.115367 8.175709 3.145668 43 H 7.592579 1.080552 9.807615 2.948250 8.455358 44 H 3.131122 8.473479 6.180164 8.484983 1.081269 45 H 9.019554 2.736433 11.338949 2.163180 9.450099 46 H 7.299986 4.031001 8.831026 2.144392 6.966407 47 H 10.741942 5.077027 13.186276 3.407542 10.790475 48 H 9.367701 5.896307 11.124327 3.407547 8.717475 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807102 6.131723 8.072741 7.510006 8.386004 33 H 5.703816 4.896793 6.796891 6.133126 6.987099 34 H 7.040960 6.451345 8.255421 7.757259 8.577405 35 H 6.207849 4.664921 7.145785 5.849115 6.997486 36 H 7.674455 6.347024 8.729949 7.584173 8.696148 37 H 6.505766 5.547796 7.602110 6.796710 7.734594 38 H 6.919735 5.225723 7.767020 6.298178 7.501561 39 H 8.792648 6.997603 9.675243 8.071267 9.359613 40 H 11.137683 10.219842 12.371577 11.549111 12.566154 41 H 11.208176 9.474961 12.139395 10.552939 11.846585 42 H 9.168343 8.474561 10.278997 9.663454 10.509710 43 H 2.925934 4.318180 4.261151 5.319270 5.301284 44 H 9.617381 8.113400 10.319544 8.928662 10.007992 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871878 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302479 3.269919 0.000000 34 H 9.937588 2.607889 1.781051 0.000000 35 H 8.238957 3.058901 4.231622 4.727256 0.000000 36 H 9.973962 2.502295 4.707785 4.531774 1.776984 37 H 9.043449 2.480500 4.849412 4.872997 1.774874 38 H 8.666292 4.031618 2.575999 3.457049 3.462728 39 H 10.507100 4.290944 4.522608 4.588531 3.514741 40 H 13.922597 4.492898 6.144047 4.650465 6.467541 41 H 12.990135 5.778974 6.599614 6.129387 5.550864 42 H 11.779399 4.885491 3.598453 2.547989 6.810839 43 H 6.636509 5.149126 4.649647 5.350341 5.912324 44 H 10.981436 6.956385 4.760065 5.184858 7.099871 45 H 4.581506 6.841115 5.912003 7.062836 6.674311 46 H 4.600254 5.557916 4.405640 5.942639 3.805831 47 H 2.671529 8.953385 7.688223 9.097361 8.165957 48 H 2.673887 8.037982 6.622990 8.282017 6.066611 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969675 4.804738 0.000000 39 H 3.118175 4.670087 2.432361 0.000000 40 H 4.977644 6.169030 6.054526 4.949560 0.000000 41 H 4.493123 6.262731 4.787559 2.503785 4.296846 42 H 6.390153 7.160937 4.508422 5.347943 4.604145 43 H 6.817049 5.601255 6.642730 8.325668 9.336501 44 H 7.238828 8.323603 3.674285 4.678568 7.084064 45 H 7.987586 6.718142 7.449244 9.299782 11.177812 46 H 5.512022 4.933292 4.312602 5.976700 9.459285 47 H 9.717379 8.516752 8.798568 10.733992 13.276857 48 H 7.828242 7.209862 6.383608 8.044722 11.889707 41 42 43 44 45 41 H 0.000000 42 H 6.216121 0.000000 43 H 10.467255 7.585161 0.000000 44 H 5.802074 4.162224 9.279743 0.000000 45 H 11.648127 9.216787 2.267015 10.098661 0.000000 46 H 8.453407 7.915269 4.784085 7.358437 4.293677 47 H 13.191757 11.096614 4.714176 11.250863 2.456486 48 H 10.495470 10.065871 6.340635 8.890816 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741527858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3402 3219. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3153 597. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000179 -0.000000937 -0.000000526 2 9 0.000000097 -0.000000914 -0.000000187 3 9 0.000000102 0.000000133 -0.000000257 4 8 0.000000040 0.000000406 0.000000244 5 7 -0.000000076 -0.000000307 0.000000901 6 7 0.000000011 0.000000019 -0.000000432 7 7 -0.000000179 0.000000046 0.000001100 8 7 -0.000000304 -0.000000616 0.000001707 9 7 -0.000000091 0.000001104 0.000000268 10 6 -0.000000126 0.000000030 -0.000000109 11 6 0.000000075 -0.000000223 -0.000000644 12 6 0.000000001 -0.000000524 0.000000449 13 6 0.000000040 -0.000000019 -0.000000025 14 6 0.000000120 0.000000359 -0.000000919 15 6 0.000000095 -0.000000306 -0.000000527 16 6 0.000000016 -0.000000355 -0.000000485 17 6 -0.000000005 0.000000450 0.000000030 18 6 0.000000125 -0.000000287 -0.000000386 19 6 0.000000083 -0.000000404 -0.000000275 20 6 0.000000060 0.000000540 -0.000000081 21 6 -0.000000268 -0.000000649 0.000001053 22 6 0.000000030 -0.000000767 -0.000000501 23 6 -0.000000087 0.000000047 -0.000000124 24 6 0.000000053 0.000000042 -0.000000225 25 6 -0.000000096 -0.000000034 0.000001403 26 6 0.000000053 -0.000000155 -0.000000249 27 6 0.000000044 0.000000544 -0.000000157 28 6 0.000000041 0.000000142 -0.000000215 29 6 -0.000000004 0.000000802 0.000000073 30 6 -0.000000016 0.000000612 0.000000003 31 6 -0.000000175 0.000000889 0.000000229 32 1 0.000000136 -0.000000472 -0.000000694 33 1 -0.000000032 -0.000000483 0.000000414 34 1 0.000000035 -0.000000798 0.000000206 35 1 0.000000082 0.000000616 -0.000000756 36 1 0.000000155 0.000000413 -0.000000941 37 1 0.000000198 0.000000203 -0.000001288 38 1 -0.000000166 0.000000417 0.000000514 39 1 -0.000000068 0.000000811 0.000000087 40 1 0.000000090 -0.000000720 -0.000000408 41 1 -0.000000049 0.000000884 -0.000000027 42 1 -0.000000035 -0.000001067 0.000000883 43 1 0.000000126 -0.000001062 -0.000000513 44 1 -0.000000299 0.000000305 0.000001782 45 1 0.000000092 -0.000000543 -0.000000395 46 1 -0.000000024 0.000000698 -0.000000044 47 1 0.000000010 -0.000000065 -0.000000158 48 1 -0.000000090 0.000001195 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001782 RMS 0.000000509 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 0.000000044 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 20 70 DE= -1.05D-11 DEPred=-2.20D-11 R= 4.75D-01 Trust test= 4.75D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00203 0.00246 0.00310 0.00384 0.00548 Eigenvalues --- 0.00586 0.00959 0.01260 0.01500 0.01649 Eigenvalues --- 0.01816 0.01949 0.02015 0.02067 0.02079 Eigenvalues --- 0.02137 0.02144 0.02175 0.02176 0.02186 Eigenvalues --- 0.02207 0.02211 0.02212 0.02239 0.02248 Eigenvalues --- 0.02269 0.02276 0.02294 0.02405 0.02468 Eigenvalues --- 0.02500 0.02520 0.02804 0.02899 0.03911 Eigenvalues --- 0.04872 0.04930 0.05334 0.05583 0.05638 Eigenvalues --- 0.05716 0.05868 0.06035 0.06547 0.06618 Eigenvalues --- 0.07137 0.08270 0.08327 0.09380 0.12538 Eigenvalues --- 0.14577 0.14995 0.15353 0.15983 0.15993 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16014 Eigenvalues --- 0.16035 0.16066 0.16196 0.16836 0.17291 Eigenvalues --- 0.17857 0.18839 0.20972 0.22029 0.22236 Eigenvalues --- 0.22674 0.23008 0.23293 0.24028 0.24196 Eigenvalues --- 0.24496 0.24756 0.24825 0.25004 0.25097 Eigenvalues --- 0.25268 0.25578 0.25851 0.26800 0.27431 Eigenvalues --- 0.27955 0.28806 0.29416 0.31018 0.31620 Eigenvalues --- 0.32047 0.33037 0.33793 0.34450 0.34504 Eigenvalues --- 0.34513 0.34565 0.34797 0.35185 0.35331 Eigenvalues --- 0.35406 0.35424 0.35467 0.35512 0.35565 Eigenvalues --- 0.35611 0.35663 0.35882 0.35951 0.36059 Eigenvalues --- 0.36340 0.41348 0.42222 0.42396 0.42535 Eigenvalues --- 0.43059 0.44318 0.45117 0.45633 0.46241 Eigenvalues --- 0.46706 0.46850 0.47525 0.47739 0.47796 Eigenvalues --- 0.48836 0.49274 0.49925 0.51295 0.52601 Eigenvalues --- 0.53699 0.54049 0.56324 0.57064 0.61369 Eigenvalues --- 0.64123 0.67040 1.26900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-4.33568747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02832269D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55473 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 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0.00000 -0.00000 -0.00000 -3.13561 D102 0.01473 -0.00000 0.00000 -0.00001 -0.00001 0.01473 D103 0.00512 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12772 -0.00000 0.00000 -0.00001 -0.00001 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13048 -0.00000 0.00000 0.00001 0.00001 3.13049 D112 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14036 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000328 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.660435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726679 2.571945 2 9 0 -3.562991 -1.071739 1.753723 3 9 0 -7.004174 -1.083850 -1.411533 4 8 0 -0.860874 0.258459 -1.269387 5 7 0 -2.103471 2.031835 0.710607 6 7 0 1.541902 -1.033023 0.241346 7 7 0 -1.798987 2.729515 -0.403055 8 7 0 -3.482942 3.731101 0.711434 9 7 0 8.620929 0.986146 -1.665621 10 6 0 -1.547675 -0.221113 -0.144926 11 6 0 -0.889162 -1.576749 0.259136 12 6 0 -1.407293 0.798727 1.007997 13 6 0 -3.027263 -0.455950 -0.471874 14 6 0 -0.801470 -2.524446 -0.938169 15 6 0 0.471846 -1.400741 0.874603 16 6 0 -3.961823 -0.867187 0.477984 17 6 0 -3.505976 -0.269868 -1.770084 18 6 0 2.641019 -0.979563 1.066900 19 6 0 -5.299321 -1.084683 0.194686 20 6 0 -4.839748 -0.476107 -2.105849 21 6 0 -3.110460 2.639858 1.357030 22 6 0 2.392181 -1.322839 2.372491 23 6 0 -5.716745 -0.880311 -1.111880 24 6 0 3.933584 -0.568409 0.501215 25 6 0 -2.655895 3.736684 -0.357960 26 6 0 5.117459 -0.612701 1.250854 27 6 0 3.990440 -0.117269 -0.824697 28 6 0 6.322815 -0.213591 0.698909 29 6 0 5.191562 0.283456 -1.386940 30 6 0 6.367437 0.238899 -0.627073 31 6 0 7.610001 0.650958 -1.200531 32 1 0 -1.538702 -2.019637 1.021257 33 1 0 -0.345912 1.022488 1.144189 34 1 0 -1.815387 0.405587 1.939312 35 1 0 -0.137764 -2.106953 -1.696577 36 1 0 -1.789386 -2.680566 -1.379117 37 1 0 -0.406936 -3.493526 -0.621805 38 1 0 -1.036877 1.216829 -1.329787 39 1 0 -2.794828 0.038129 -2.528387 40 1 0 -5.988624 -1.401979 0.967882 41 1 0 -5.200495 -0.328857 -3.117476 42 1 0 -3.527737 2.261401 2.279968 43 1 0 3.074638 -1.355098 3.209632 44 1 0 -2.674861 4.499376 -1.124173 45 1 0 5.104027 -0.969926 2.275531 46 1 0 3.073679 -0.085993 -1.403057 47 1 0 7.234564 -0.252398 1.285441 48 1 0 5.227053 0.633121 -2.413342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732541 4.675546 0.000000 4 O 4.610876 4.267324 6.289843 0.000000 5 N 5.067317 3.584754 6.182868 2.934158 0.000000 6 N 2.560374 5.324351 8.704597 3.118265 4.785635 7 N 5.929247 4.713060 6.530907 2.781493 1.348967 8 N 7.147315 4.915286 6.331652 4.781018 2.188708 9 N 9.349954 12.820870 15.763670 9.517937 11.034159 10 C 3.857807 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358259 2.388550 3.834090 12 C 3.665447 2.949879 6.381481 2.403527 1.446949 13 C 5.007361 2.370544 4.134373 2.416536 2.905293 14 C 3.915891 4.120999 6.385368 2.803176 5.017306 15 C 1.749068 4.142584 7.824175 3.020891 4.294384 16 C 5.218505 1.352190 3.587912 3.733132 3.451364 17 C 6.245467 3.614341 3.609503 2.743427 3.663152 18 C 2.536988 6.242592 9.959079 4.387960 5.630777 19 C 6.522255 2.333582 2.342320 4.862855 4.493586 20 C 7.387959 4.108671 2.352906 4.131669 4.659335 21 C 5.947315 3.760066 6.057388 4.198781 1.342230 22 C 1.712244 5.992495 10.132494 5.132850 5.850349 23 C 7.481949 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617136 11.115702 5.177410 6.576561 25 C 7.068692 5.329442 6.576860 4.018812 2.086508 26 C 4.705984 8.707112 12.419512 6.546068 7.708909 27 C 4.969022 8.038257 11.052611 4.886121 6.641653 28 C 6.079708 9.978888 13.521093 7.463405 8.720343 29 C 6.287105 9.399069 12.272168 6.053629 7.789354 30 C 6.764804 10.295599 13.459756 7.256820 8.761296 31 C 8.190138 11.684650 14.718295 8.480243 9.995540 32 H 2.772009 2.352182 6.055208 3.300943 4.102425 33 H 3.282702 3.886761 7.436452 2.583462 2.072628 34 H 3.387921 2.295878 6.353747 3.350894 2.058493 35 H 4.374446 4.970756 6.948063 2.510091 5.175723 36 H 4.787462 3.943182 5.453858 3.084160 5.164525 37 H 3.825937 4.633451 7.067798 3.834425 5.931540 38 H 5.200567 4.596393 6.395971 0.976267 2.442348 39 H 6.451716 4.489805 4.497198 2.318147 3.865737 40 H 6.925031 2.571051 2.606561 5.835773 5.191501 41 H 8.343604 5.192482 2.594902 4.753175 5.460644 42 H 5.848560 3.374610 6.074824 4.870508 2.131696 43 H 2.448292 6.801329 11.091041 6.176847 6.673025 44 H 8.005496 6.333118 7.070922 4.614869 3.127565 45 H 4.438826 8.683309 12.657644 7.046661 7.962889 46 H 4.892590 7.415008 10.127138 3.951864 5.979603 47 H 6.782687 10.838718 14.515738 8.504366 9.630527 48 H 7.110080 9.876023 12.391712 6.205792 8.090243 6 7 8 9 10 6 N 0.000000 7 N 5.072818 0.000000 8 N 6.940238 2.254099 0.000000 9 N 7.604353 10.639927 12.636805 0.000000 10 C 3.217746 2.972541 4.483147 10.352318 0.000000 11 C 2.491190 4.450864 5.924992 10.035683 1.560338 12 C 3.555392 2.423311 3.604869 10.380201 1.545644 13 C 4.660361 3.414760 4.374843 11.797671 1.533370 14 C 3.017779 5.374523 7.003095 10.081421 2.547822 15 C 1.296631 4.883453 6.480954 8.863268 2.551358 16 C 5.511306 4.288398 4.629047 12.897889 2.575566 17 C 5.487197 3.711991 4.708101 12.192223 2.545281 18 C 1.375665 5.969228 7.734313 6.862216 4.425938 19 C 6.841577 5.211309 5.172817 14.195860 3.864704 20 C 6.822385 4.735160 5.242003 13.547021 3.840310 21 C 6.031524 2.196793 1.321494 12.226883 3.589335 22 C 2.312736 6.456866 7.925811 7.773999 4.803505 23 C 7.385290 5.374207 5.438701 14.469250 4.330206 24 C 2.450213 6.675057 8.575245 5.392867 5.530128 25 C 6.382066 1.323145 1.351902 11.680847 4.115543 26 C 3.739036 7.857675 9.650206 4.830780 6.820965 27 C 2.823188 6.465248 8.545237 4.833849 5.580645 28 C 4.872162 8.708609 10.569466 3.508803 7.915601 29 C 4.207665 7.471212 9.567468 3.511694 6.871281 30 C 5.065346 8.540717 10.536462 2.591367 7.943116 31 C 6.460389 9.668786 11.670316 1.162167 9.259473 32 H 3.327430 4.964963 6.078407 10.930331 2.143537 33 H 2.933273 2.723845 4.167111 9.396839 2.156988 34 H 4.027912 3.299636 3.917584 11.056639 2.192823 35 H 2.780315 5.274873 7.146440 9.288859 2.819904 36 H 4.054353 5.497433 6.953273 11.040902 2.762346 37 H 3.255314 6.380587 7.964582 10.132095 3.498197 38 H 3.765686 1.930767 4.058495 9.666395 1.931965 39 H 5.256046 3.571036 4.960644 11.487498 2.702496 40 H 7.574484 6.041670 5.717755 15.035874 4.728088 41 H 7.565543 5.319020 5.838989 13.959544 4.710706 42 H 6.380474 3.225883 2.149958 12.836823 3.995452 43 H 3.356148 7.313535 8.666733 7.746667 5.822779 44 H 7.088948 2.102279 2.147719 11.841910 4.951010 45 H 4.102515 8.277216 9.913732 5.632716 7.117899 46 H 2.438702 5.715765 7.875948 5.656006 4.791458 47 H 5.840027 9.661670 11.448261 3.487802 8.898014 48 H 4.837741 7.602720 9.758366 3.493152 7.195301 11 12 13 14 15 11 C 0.000000 12 C 2.544040 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529496 3.898469 3.074127 0.000000 15 C 1.504035 2.895965 3.866444 2.483986 0.000000 16 C 3.161111 3.095450 1.394543 3.839248 4.483236 17 C 3.559970 3.641991 1.396117 3.617949 4.908800 18 C 3.670326 4.422060 5.896729 4.272902 2.218036 19 C 4.437994 4.399613 2.449869 4.856639 5.819669 20 C 4.734099 4.806556 2.440365 4.676201 6.160444 21 C 4.890737 2.532265 3.596643 6.104867 5.421448 22 C 3.911260 4.560579 6.181608 4.754339 2.436683 23 C 5.066584 5.087674 2.796964 5.185874 6.520401 24 C 4.932974 5.536321 7.029434 5.321527 3.579920 25 C 5.633358 3.472238 4.210590 6.555706 6.139635 26 C 6.163797 6.680082 8.326396 6.593961 4.726976 27 C 5.207235 5.773503 7.034725 5.363747 4.112837 28 C 7.352837 7.802236 9.426210 7.666519 5.972775 29 C 6.568495 7.038900 8.302599 6.633411 5.497892 30 C 7.532608 7.964502 9.421640 7.689349 6.300909 31 C 8.906687 9.284989 10.719495 8.994714 7.711609 32 H 1.094934 2.821457 2.624951 2.153530 2.108754 33 H 2.799012 1.093227 3.462236 4.138174 2.571662 34 H 2.758721 1.090160 2.832792 4.230014 3.102879 35 H 2.161141 4.167661 3.546113 1.090867 2.735202 36 H 2.170873 4.236719 2.702655 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718683 38 H 3.217231 2.403591 2.737854 3.769074 3.739954 39 H 3.742951 3.874246 2.127766 3.615116 4.931719 40 H 5.151445 5.082649 3.426008 5.639107 6.461144 41 H 5.616612 5.716586 3.426120 5.377862 7.018623 42 H 5.077128 2.872909 3.899628 6.379127 5.602053 43 H 4.946338 5.438185 7.182976 5.796192 3.496994 44 H 6.482404 4.455074 5.010483 7.271745 6.979131 45 H 6.352354 6.865280 8.598272 6.900674 4.858529 46 H 4.548554 5.164787 6.182675 4.602060 3.699438 47 H 8.294705 8.709967 10.413198 8.642019 6.871815 48 H 7.030913 7.466426 8.549216 6.963437 6.128554 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630006 6.807180 0.000000 19 C 1.384364 2.782145 7.988793 0.000000 20 C 2.756789 1.390762 8.141355 2.423641 0.000000 21 C 3.714419 4.289729 6.801757 4.473742 4.969024 22 C 6.646062 7.284088 1.372708 7.997422 8.548291 23 C 2.368035 2.386079 8.637659 1.386769 1.385813 24 C 7.901093 7.784278 1.469616 9.252407 9.152959 25 C 4.857970 4.332342 7.233983 5.526183 5.056869 26 C 9.115671 9.143700 2.510216 10.480819 10.508667 27 C 8.093074 7.557335 2.478432 9.395462 8.929856 28 C 10.307754 10.134310 3.778592 11.665637 11.512532 29 C 9.412034 8.723539 3.757900 10.697288 10.085679 30 C 10.446923 9.952367 4.270877 11.770319 11.326915 31 C 11.791069 11.168584 5.700055 13.099988 12.533400 32 H 2.737663 3.837114 4.307425 3.962273 4.801893 33 H 4.133947 4.488783 3.596657 5.466076 5.744831 34 H 2.891820 4.132064 4.747557 4.171621 5.127131 35 H 4.570467 3.837335 4.077922 5.591385 4.993577 36 H 3.384767 2.985130 5.338998 4.164534 3.833078 37 H 4.554604 4.616770 4.296715 5.514038 5.563904 38 H 4.020755 2.915576 4.908682 5.078328 4.234399 39 H 3.349589 1.084259 6.596228 3.866306 2.150505 40 H 2.152655 3.865446 8.640543 1.083350 3.409542 41 H 3.840760 2.165719 8.911888 3.398743 1.084071 42 H 3.636432 4.776056 7.073113 4.322405 5.333920 43 H 7.563844 8.323447 2.218187 8.904280 9.574156 44 H 5.746580 4.884019 7.942176 6.309430 5.514150 45 H 9.242910 9.538828 2.743591 10.610030 10.877454 46 H 7.324403 6.592449 2.662020 8.582383 7.954145 47 H 11.242288 11.166725 4.655877 12.608756 12.543520 48 H 9.749161 8.803122 4.626057 10.979855 10.132394 21 22 23 24 25 21 C 0.000000 22 C 6.856616 0.000000 23 C 5.027905 8.836932 0.000000 24 C 7.787423 2.539048 9.789189 0.000000 25 C 2.085868 7.650961 5.590513 7.917907 0.000000 26 C 8.848111 3.031420 11.092075 1.401956 9.051545 27 C 7.923665 3.772246 9.741363 1.401714 7.697050 28 C 9.877347 4.413751 12.193215 2.423510 9.866047 29 C 9.055693 4.954800 10.973658 2.423491 8.635170 30 C 9.976563 5.219107 12.145581 2.801504 9.681294 31 C 11.199337 6.624803 13.414724 4.230702 10.752686 32 H 4.928900 4.214642 4.827461 5.685282 6.023752 33 H 3.209971 3.808732 6.128323 4.610690 3.867729 34 H 2.647307 4.569324 5.117021 6.005619 4.132810 35 H 6.379158 4.855180 5.742087 4.875785 6.502382 36 H 6.126879 5.779575 4.328566 6.383514 6.555509 37 H 6.988793 4.638183 5.938278 5.353279 7.576500 38 H 3.680183 5.649355 5.132899 5.589734 3.148863 39 H 4.686693 7.264703 3.374555 7.403912 4.290614 40 H 4.977119 8.498064 2.161358 9.968091 6.266641 41 H 5.762180 9.422126 2.143135 9.827701 5.533402 42 H 1.081279 6.921038 5.115344 8.175763 3.145668 43 H 7.592578 1.080552 9.807615 2.948252 8.455351 44 H 3.131122 8.473475 6.180149 8.485039 1.081269 45 H 9.019534 2.736432 11.338946 2.163181 9.450072 46 H 7.300132 4.031004 8.831041 2.144392 6.966571 47 H 10.741964 5.077026 13.186275 3.407542 10.790492 48 H 9.367861 5.896310 11.124342 3.407547 8.717658 26 27 28 29 30 26 C 0.000000 27 C 2.413200 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424367 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807105 6.131718 8.072742 7.510000 8.386002 33 H 5.703828 4.896888 6.796918 6.133221 6.987163 34 H 7.040968 6.451415 8.255441 7.757332 8.577455 35 H 6.207859 4.664878 7.145785 5.849071 6.997464 36 H 7.674460 6.346989 8.729946 7.584136 8.696126 37 H 6.505762 5.547719 7.602092 6.796631 7.734543 38 H 6.919735 5.225787 7.767031 6.298245 7.501601 39 H 8.792642 6.997613 9.675238 8.071277 9.359617 40 H 11.137690 10.219861 12.371587 11.549131 12.566170 41 H 11.208169 9.474961 12.139388 10.552939 11.846582 42 H 9.168367 8.474668 10.279042 9.663573 10.509799 43 H 2.925933 4.318185 4.261153 5.319276 5.301289 44 H 9.617398 8.113529 10.319587 8.928810 10.008094 45 H 1.085243 3.402721 2.131484 3.871992 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872374 1.084810 3.406262 2.156616 48 H 3.871746 2.148508 3.406423 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302548 3.269921 0.000000 34 H 9.937644 2.607890 1.781051 0.000000 35 H 8.238932 3.058901 4.231628 4.727258 0.000000 36 H 9.973937 2.502292 4.707791 4.531775 1.776983 37 H 9.043392 2.480503 4.849416 4.873000 1.774873 38 H 8.666338 4.031619 2.575996 3.457051 3.462725 39 H 10.507104 4.290947 4.522607 4.588537 3.514723 40 H 13.922614 4.492901 6.144048 4.650471 6.467527 41 H 12.990132 5.778976 6.599613 6.129394 5.550840 42 H 11.779500 4.885478 3.598459 2.547986 6.810825 43 H 6.636514 5.149126 4.649638 5.350333 5.912334 44 H 10.981555 6.956383 4.760065 5.184858 7.099866 45 H 4.581505 6.841122 5.911979 7.062816 6.674342 46 H 4.600254 5.557908 4.405769 5.942731 3.805758 47 H 2.671529 8.953387 7.688232 9.097368 8.165968 48 H 2.673887 8.037974 6.623109 8.282108 6.066549 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969684 4.804738 0.000000 39 H 3.118179 4.670083 2.432360 0.000000 40 H 4.977629 6.169029 6.054523 4.949560 0.000000 41 H 4.493115 6.262723 4.787556 2.503784 4.296846 42 H 6.390133 7.160926 4.508419 5.347932 4.604116 43 H 6.817053 5.601261 6.642717 8.325658 9.336507 44 H 7.238828 8.323602 3.674287 4.678562 7.084047 45 H 7.987608 6.718171 7.449223 9.299771 11.177815 46 H 5.511967 4.933185 4.312700 5.976718 9.459308 47 H 9.717384 8.516749 8.798567 10.733984 13.276863 48 H 7.828190 7.209760 6.383699 8.044739 11.889732 41 42 43 44 45 41 H 0.000000 42 H 6.216104 0.000000 43 H 10.467248 7.585163 0.000000 44 H 5.802062 4.162224 9.279735 0.000000 45 H 11.648118 9.216770 2.267007 10.098632 0.000000 46 H 8.453411 7.915404 4.784091 7.358608 4.293677 47 H 13.191748 11.096639 4.714175 11.250881 2.456484 48 H 10.495473 10.066021 6.340642 8.891014 4.956857 46 47 48 46 H 0.000000 47 H 4.956680 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757736 0.0628111 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735069041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3398 444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1448 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 -0.000000095 -0.000000963 -0.000000973 2 9 -0.000000002 -0.000000828 -0.000000533 3 9 0.000000136 0.000000130 -0.000000165 4 8 0.000000029 0.000000334 -0.000000087 5 7 -0.000000083 -0.000000642 0.000000839 6 7 0.000000320 0.000000237 -0.000000366 7 7 0.000000033 0.000000088 0.000000896 8 7 -0.000000081 -0.000000401 0.000001232 9 7 0.000000006 0.000001125 0.000000275 10 6 0.000000197 -0.000000064 0.000000151 11 6 -0.000000020 0.000000059 -0.000000348 12 6 -0.000000088 -0.000000235 0.000000345 13 6 -0.000000067 0.000000037 -0.000000599 14 6 0.000000237 -0.000000050 -0.000001148 15 6 0.000000136 -0.000000576 -0.000000070 16 6 -0.000000316 -0.000000655 0.000000433 17 6 -0.000000046 0.000000483 -0.000000072 18 6 -0.000000335 -0.000000492 -0.000000562 19 6 0.000000521 -0.000000335 0.000000042 20 6 -0.000000221 0.000000453 0.000000084 21 6 -0.000000002 -0.000000819 0.000001249 22 6 0.000000401 -0.000000670 -0.000000378 23 6 -0.000000053 0.000000203 -0.000000802 24 6 0.000000145 0.000000077 -0.000000110 25 6 -0.000000602 0.000000076 0.000001870 26 6 0.000000256 -0.000000241 -0.000000202 27 6 -0.000000103 0.000000738 -0.000000445 28 6 -0.000000169 -0.000000083 0.000000343 29 6 -0.000000228 0.000000771 0.000000105 30 6 0.000000144 0.000000671 -0.000000216 31 6 -0.000000200 0.000000968 0.000000135 32 1 0.000000176 -0.000000351 -0.000000749 33 1 -0.000000054 -0.000000459 0.000000471 34 1 -0.000000036 -0.000000949 0.000000165 35 1 0.000000104 0.000000707 -0.000000749 36 1 0.000000140 0.000000467 -0.000000914 37 1 0.000000100 0.000000281 -0.000001238 38 1 -0.000000149 0.000000481 0.000000620 39 1 0.000000040 0.000000792 0.000000167 40 1 0.000000011 -0.000000752 -0.000000401 41 1 -0.000000056 0.000000882 -0.000000021 42 1 -0.000000189 -0.000000983 0.000001030 43 1 0.000000167 -0.000000996 -0.000000542 44 1 -0.000000212 0.000000188 0.000001772 45 1 0.000000064 -0.000000587 -0.000000470 46 1 0.000000049 0.000000691 0.000000003 47 1 0.000000105 -0.000000073 -0.000000160 48 1 -0.000000109 0.000001263 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001870 RMS 0.000000539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000435 RMS 0.000000091 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= -1.64D-11 DEPred=-2.66D-11 R= 6.15D-01 Trust test= 6.15D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00183 0.00288 0.00358 0.00384 0.00542 Eigenvalues --- 0.00605 0.00958 0.01253 0.01499 0.01646 Eigenvalues --- 0.01814 0.01966 0.02011 0.02067 0.02079 Eigenvalues --- 0.02136 0.02143 0.02168 0.02176 0.02186 Eigenvalues --- 0.02205 0.02211 0.02212 0.02238 0.02248 Eigenvalues --- 0.02268 0.02276 0.02294 0.02406 0.02463 Eigenvalues --- 0.02499 0.02519 0.02802 0.02903 0.03905 Eigenvalues --- 0.04839 0.04927 0.05271 0.05577 0.05637 Eigenvalues --- 0.05719 0.05834 0.06018 0.06519 0.06592 Eigenvalues --- 0.07081 0.08276 0.08333 0.09379 0.12474 Eigenvalues --- 0.14422 0.15092 0.15488 0.15985 0.15995 Eigenvalues --- 0.15999 0.16000 0.16005 0.16006 0.16014 Eigenvalues --- 0.16053 0.16081 0.16210 0.16882 0.17372 Eigenvalues --- 0.17782 0.18821 0.20668 0.22032 0.22339 Eigenvalues --- 0.22689 0.23161 0.23294 0.23975 0.24199 Eigenvalues --- 0.24556 0.24770 0.24891 0.25005 0.25074 Eigenvalues --- 0.25533 0.25589 0.25843 0.26847 0.27470 Eigenvalues --- 0.28086 0.28797 0.29373 0.31108 0.31517 Eigenvalues --- 0.32194 0.33061 0.33938 0.34463 0.34504 Eigenvalues --- 0.34534 0.34617 0.34797 0.35165 0.35333 Eigenvalues --- 0.35406 0.35426 0.35459 0.35517 0.35538 Eigenvalues --- 0.35614 0.35671 0.35894 0.35941 0.36050 Eigenvalues --- 0.36365 0.41385 0.42205 0.42445 0.42515 Eigenvalues --- 0.43045 0.44711 0.45046 0.45630 0.46444 Eigenvalues --- 0.46750 0.47357 0.47601 0.47730 0.47831 Eigenvalues --- 0.48912 0.49388 0.50113 0.51250 0.52585 Eigenvalues --- 0.53647 0.53956 0.56092 0.57088 0.61320 Eigenvalues --- 0.64190 0.66736 1.26789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-8.56087367D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82916642D-03 Quartic linear search produced a step of -0.30838. Iteration 1 RMS(Cart)= 0.00001753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 -0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 -0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 -0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 -0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 -0.00000 0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 -0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55473 -0.00000 -0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 -0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 -0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 -0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 -0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 -0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 -0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 -0.00000 0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 -0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 -0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 -0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 -0.00000 0.00000 -0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 0.00000 0.00000 -0.00000 0.00000 2.27579 A6 1.95767 -0.00000 -0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 -0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 -0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 -0.00000 0.00000 0.00000 1.92595 A15 1.93886 -0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 -0.00000 -0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 -0.00000 -0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 -0.00000 0.00000 0.00000 1.90525 A20 1.87477 -0.00000 -0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94474 -0.00000 -0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 -0.00000 -0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 -0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 -0.00000 -0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 -0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 -0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 -0.00000 -0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 -0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 -0.00000 -0.00000 -0.00000 2.05251 A44 2.09703 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 -0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 -0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 -0.00000 -0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92864 -0.00000 -0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 -0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 -0.00000 -0.00000 -0.00000 1.92268 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 0.00000 -0.00000 0.00000 0.00000 2.25213 A60 2.06965 -0.00000 -0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 -0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 -0.00000 0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 -0.00000 -0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 -0.00000 0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 -0.00000 0.00000 2.07382 A72 2.10847 -0.00000 -0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 -0.00000 0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 -0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 0.00000 -0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 -0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 -0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 0.00000 -0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 -0.00000 -0.00000 0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00640 -0.00000 -0.00000 -0.00000 -0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D3 -0.00466 0.00000 -0.00000 0.00000 0.00000 -0.00466 D4 3.13228 -0.00000 -0.00000 0.00000 -0.00000 3.13228 D5 -2.79238 0.00000 0.00000 -0.00000 0.00000 -2.79238 D6 -0.71241 -0.00000 0.00000 -0.00000 0.00000 -0.71241 D7 1.41114 0.00000 0.00000 -0.00000 0.00000 1.41114 D8 3.10117 -0.00000 0.00000 -0.00000 0.00000 3.10117 D9 0.00208 -0.00000 -0.00000 -0.00000 -0.00000 0.00207 D10 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.199454D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726711 2.571937 2 9 0 -3.562988 -1.071730 1.753728 3 9 0 -7.004183 -1.083833 -1.411515 4 8 0 -0.860876 0.258442 -1.269398 5 7 0 -2.103454 2.031833 0.710596 6 7 0 1.541897 -1.033027 0.241345 7 7 0 -1.798972 2.729506 -0.403071 8 7 0 -3.482910 3.731110 0.711426 9 7 0 8.620916 0.986190 -1.665602 10 6 0 -1.547674 -0.221122 -0.144933 11 6 0 -0.889166 -1.576759 0.259133 12 6 0 -1.407282 0.798721 1.007987 13 6 0 -3.027265 -0.455953 -0.471874 14 6 0 -0.801478 -2.524460 -0.938169 15 6 0 0.471843 -1.400756 0.874600 16 6 0 -3.961824 -0.867181 0.477990 17 6 0 -3.505982 -0.269873 -1.770083 18 6 0 2.641015 -0.979575 1.066898 19 6 0 -5.299324 -1.084671 0.194697 20 6 0 -4.839756 -0.476106 -2.105842 21 6 0 -3.110433 2.639867 1.357024 22 6 0 2.392181 -1.322866 2.372486 23 6 0 -5.716752 -0.880300 -1.111869 24 6 0 3.933579 -0.568409 0.501216 25 6 0 -2.655872 3.736682 -0.357973 26 6 0 5.117453 -0.612699 1.250857 27 6 0 3.990433 -0.117260 -0.824693 28 6 0 6.322807 -0.213578 0.698916 29 6 0 5.191553 0.283476 -1.386932 30 6 0 6.367428 0.238921 -0.627064 31 6 0 7.609990 0.650992 -1.200518 32 1 0 -1.538707 -2.019642 1.021256 33 1 0 -0.345900 1.022476 1.144175 34 1 0 -1.815376 0.405585 1.939304 35 1 0 -0.137767 -2.106973 -1.696577 36 1 0 -1.789394 -2.680574 -1.379118 37 1 0 -0.406951 -3.493542 -0.621800 38 1 0 -1.036874 1.216813 -1.329800 39 1 0 -2.794834 0.038116 -2.528390 40 1 0 -5.988627 -1.401960 0.967896 41 1 0 -5.200506 -0.328858 -3.117468 42 1 0 -3.527707 2.261418 2.279967 43 1 0 3.074639 -1.355133 3.209625 44 1 0 -2.674837 4.499371 -1.124190 45 1 0 5.104022 -0.969930 2.275532 46 1 0 3.073672 -0.085987 -1.403054 47 1 0 7.234556 -0.252382 1.285449 48 1 0 5.227042 0.633148 -2.413332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732540 4.675546 0.000000 4 O 4.610885 4.267325 6.289843 0.000000 5 N 5.067330 3.584755 6.182869 2.934159 0.000000 6 N 2.560373 5.324346 8.704597 3.118262 4.785619 7 N 5.929261 4.713060 6.530907 2.781493 1.348967 8 N 7.147328 4.915290 6.331660 4.781020 2.188708 9 N 9.349954 12.820857 15.763670 9.517929 11.034120 10 C 3.857814 2.896539 5.667626 1.402176 2.473181 11 C 2.833109 3.104544 6.358261 2.388550 3.834090 12 C 3.665460 2.949879 6.381481 2.403528 1.446949 13 C 5.007365 2.370545 4.134372 2.416537 2.905295 14 C 3.915883 4.121004 6.385375 2.803175 5.017307 15 C 1.749067 4.142582 7.824176 3.020895 4.294382 16 C 5.218507 1.352190 3.587912 3.733132 3.451366 17 C 6.245471 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242586 9.959078 4.387961 5.630765 19 C 6.522255 2.333582 2.342320 4.862854 4.493587 20 C 7.387962 4.108671 2.352906 4.131669 4.659337 21 C 5.947327 3.760071 6.057395 4.198784 1.342230 22 C 1.712244 5.992492 10.132494 5.132858 5.850351 23 C 7.481950 3.589845 1.337420 4.990099 4.985761 24 C 3.978312 7.617128 11.115702 5.177408 6.576539 25 C 7.068706 5.329443 6.576863 4.018813 2.086508 26 C 4.705983 8.707104 12.419511 6.546067 7.708886 27 C 4.969023 8.038249 11.052611 4.886114 6.641624 28 C 6.079707 9.978878 13.521092 7.463401 8.720314 29 C 6.287105 9.399059 12.272168 6.053621 7.789319 30 C 6.764804 10.295589 13.459756 7.256814 8.761262 31 C 8.190138 11.684638 14.718294 8.480236 9.995502 32 H 2.772007 2.352183 6.055207 3.300942 4.102425 33 H 3.282718 3.886761 7.436452 2.583464 2.072628 34 H 3.387932 2.295876 6.353744 3.350894 2.058493 35 H 4.374438 4.970761 6.948075 2.510091 5.175724 36 H 4.787456 3.943189 5.453866 3.084154 5.164525 37 H 3.825924 4.633452 7.067801 3.834425 5.931539 38 H 5.200579 4.596393 6.395970 0.976267 2.442348 39 H 6.451720 4.489805 4.497199 2.318146 3.865739 40 H 6.925031 2.571051 2.606560 5.835774 5.191503 41 H 8.343607 5.192482 2.594902 4.753175 5.460647 42 H 5.848572 3.374619 6.074836 4.870513 2.131697 43 H 2.448293 6.801327 11.091041 6.176856 6.673030 44 H 8.005511 6.333119 7.070924 4.614869 3.127565 45 H 4.438825 8.683300 12.657642 7.046661 7.962871 46 H 4.892590 7.415000 10.127139 3.951856 5.979575 47 H 6.782687 10.838707 14.515736 8.504363 9.630500 48 H 7.110080 9.876013 12.391712 6.205782 8.090205 6 7 8 9 10 6 N 0.000000 7 N 5.072803 0.000000 8 N 6.940221 2.254099 0.000000 9 N 7.604353 10.639887 12.636751 0.000000 10 C 3.217740 2.972540 4.483149 10.352307 0.000000 11 C 2.491190 4.450863 5.924993 10.035685 1.560337 12 C 3.555377 2.423311 3.604869 10.380173 1.545644 13 C 4.660358 3.414761 4.374850 11.797665 1.533370 14 C 3.017786 5.374522 7.003099 10.081435 2.547822 15 C 1.296632 4.883452 6.480952 8.863269 2.551359 16 C 5.511303 4.288398 4.629053 12.897881 2.575567 17 C 5.487197 3.711992 4.708108 12.192222 2.545282 18 C 1.375665 5.969219 7.734298 6.862216 4.425935 19 C 6.841575 5.211309 5.172824 14.195854 3.864704 20 C 6.822386 4.735160 5.242012 13.547022 3.840310 21 C 6.031506 2.196793 1.321494 12.226834 3.589338 22 C 2.312736 6.456871 7.925811 7.773998 4.803508 23 C 7.385290 5.374207 5.438709 14.469248 4.330207 24 C 2.450213 6.675037 8.575218 5.392867 5.530122 25 C 6.382051 1.323146 1.351902 11.680798 4.115544 26 C 3.739036 7.857655 9.650176 4.830780 6.820959 27 C 2.823188 6.465219 8.545202 4.833850 5.580636 28 C 4.872162 8.708583 10.569428 3.508802 7.915593 29 C 4.207665 7.471176 9.567424 3.511695 6.871271 30 C 5.065346 8.540683 10.536418 2.591367 7.943106 31 C 6.460390 9.668748 11.670265 1.162168 9.259463 32 H 3.327431 4.964962 6.078409 10.930333 2.143536 33 H 2.933253 2.723847 4.167109 9.396806 2.156988 34 H 4.027897 3.299636 3.917584 11.056611 2.192822 35 H 2.780319 5.274874 7.146445 9.288872 2.819906 36 H 4.054358 5.497429 6.953277 11.040914 2.762344 37 H 3.255328 6.380587 7.964584 10.132122 3.498196 38 H 3.765679 1.930766 4.058495 9.666378 1.931964 39 H 5.256046 3.571036 4.960651 11.487498 2.702495 40 H 7.574482 6.041670 5.717761 15.035868 4.728089 41 H 7.565546 5.319020 5.838999 13.959548 4.710706 42 H 6.380457 3.225883 2.149958 12.836774 3.995457 43 H 3.356148 7.313544 8.666736 7.746665 5.822784 44 H 7.088932 2.102278 2.147719 11.841858 4.951010 45 H 4.102515 8.277201 9.913708 5.632716 7.117894 46 H 2.438702 5.715735 7.875914 5.656006 4.791448 47 H 5.840027 9.661645 11.448222 3.487802 8.898007 48 H 4.837741 7.602680 9.758317 3.493153 7.195290 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074131 0.000000 15 C 1.504035 2.895963 3.866445 2.483987 0.000000 16 C 3.161112 3.095450 1.394543 3.839254 4.483236 17 C 3.559971 3.641992 1.396117 3.617953 4.908802 18 C 3.670325 4.422049 5.896727 4.272905 2.218035 19 C 4.437995 4.399613 2.449868 4.856645 5.819669 20 C 4.734101 4.806557 2.440365 4.676206 6.160446 21 C 4.890738 2.532265 3.596649 6.104872 5.421445 22 C 3.911260 4.560582 6.181610 4.754337 2.436683 23 C 5.066586 5.087674 2.796963 5.185880 6.520402 24 C 4.932974 5.536304 7.029431 5.321534 3.579921 25 C 5.633358 3.472238 4.210593 6.555708 6.139634 26 C 6.163797 6.680065 8.326392 6.593968 4.726976 27 C 5.207235 5.773480 7.034720 5.363758 4.112838 28 C 7.352838 7.802215 9.426205 7.666528 5.972775 29 C 6.568496 7.038873 8.302593 6.633423 5.497893 30 C 7.532608 7.964477 9.421634 7.689361 6.300909 31 C 8.906688 9.284962 10.719489 8.994727 7.711610 32 H 1.094934 2.821457 2.624950 2.153531 2.108753 33 H 2.799010 1.093227 3.462237 4.138172 2.571658 34 H 2.758718 1.090160 2.832790 4.230012 3.102875 35 H 2.161141 4.167660 3.546119 1.090867 2.735200 36 H 2.170873 4.236718 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718685 38 H 3.217230 2.403591 2.737853 3.769073 3.739956 39 H 3.742950 3.874246 2.127765 3.615117 4.931721 40 H 5.151447 5.082649 3.426008 5.639114 6.461144 41 H 5.616614 5.716586 3.426120 5.377868 7.018626 42 H 5.077132 2.872911 3.899638 6.379134 5.602050 43 H 4.946339 5.438190 7.182979 5.796188 3.496994 44 H 6.482404 4.455074 5.010485 7.271745 6.979130 45 H 6.352354 6.865266 8.598269 6.900678 4.858529 46 H 4.548555 5.164764 6.182670 4.602071 3.699438 47 H 8.294706 8.709947 10.413193 8.642028 6.871815 48 H 7.030914 7.466398 8.549210 6.963451 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630002 6.807180 0.000000 19 C 1.384363 2.782145 7.988790 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714425 4.289737 6.801741 4.473748 4.969032 22 C 6.646062 7.284091 1.372708 7.997421 8.548294 23 C 2.368036 2.386078 8.637659 1.386769 1.385813 24 C 7.901088 7.784278 1.469617 9.252403 9.152960 25 C 4.857973 4.332346 7.233971 5.526185 5.056874 26 C 9.115666 9.143699 2.510216 10.480815 10.508668 27 C 8.093069 7.557334 2.478433 9.395458 8.929857 28 C 10.307747 10.134309 3.778591 11.665632 11.512532 29 C 9.412027 8.723538 3.757901 10.697283 10.085680 30 C 10.446916 9.952366 4.270877 11.770314 11.326916 31 C 11.791061 11.168582 5.700055 13.099982 12.533400 32 H 2.737663 3.837112 4.307424 3.962273 4.801892 33 H 4.133947 4.488784 3.596643 5.466075 5.744832 34 H 2.891818 4.132062 4.747545 4.171619 5.127129 35 H 4.570475 3.837344 4.077922 5.591394 4.993589 36 H 3.384774 2.985131 5.339000 4.164542 3.833082 37 H 4.554605 4.616772 4.296723 5.514040 5.563907 38 H 4.020755 2.915575 4.908681 5.078326 4.234398 39 H 3.349589 1.084259 6.596229 3.866306 2.150506 40 H 2.152655 3.865446 8.640540 1.083350 3.409542 41 H 3.840761 2.165719 8.911891 3.398744 1.084071 42 H 3.636443 4.776066 7.073097 4.322417 5.333932 43 H 7.563844 8.323451 2.218187 8.904279 9.574159 44 H 5.746582 4.884022 7.942165 6.309431 5.514153 45 H 9.242904 9.538828 2.743591 10.610025 10.877454 46 H 7.324398 6.592448 2.662021 8.582380 7.954147 47 H 11.242282 11.166724 4.655877 12.608750 12.543521 48 H 9.749154 8.803120 4.626057 10.979850 10.132395 21 22 23 24 25 21 C 0.000000 22 C 6.856615 0.000000 23 C 5.027913 8.836932 0.000000 24 C 7.787396 2.539048 9.789188 0.000000 25 C 2.085868 7.650964 5.590516 7.917883 0.000000 26 C 8.848082 3.031419 11.092073 1.401956 9.051521 27 C 7.923632 3.772247 9.741362 1.401714 7.697017 28 C 9.877311 4.413749 12.193213 2.423510 9.866015 29 C 9.055652 4.954800 10.973657 2.423491 8.635129 30 C 9.976522 5.219106 12.145579 2.801503 9.681254 31 C 11.199290 6.624802 13.414722 4.230702 10.752640 32 H 4.928902 4.214641 4.827460 5.685282 6.023752 33 H 3.209969 3.808735 6.128323 4.610667 3.867730 34 H 2.647307 4.569324 5.117019 6.005601 4.132810 35 H 6.379162 4.855175 5.742097 4.875790 6.502385 36 H 6.126884 5.779574 4.328573 6.383519 6.555509 37 H 6.988795 4.638181 5.938281 5.353295 7.576502 38 H 3.680184 5.649363 5.132897 5.589726 3.148863 39 H 4.686699 7.264707 3.374555 7.403913 4.290618 40 H 4.977126 8.498062 2.161358 9.968087 6.266643 41 H 5.762188 9.422130 2.143135 9.827704 5.533406 42 H 1.081279 6.921034 5.115356 8.175736 3.145668 43 H 7.592580 1.080552 9.807616 2.948252 8.455358 44 H 3.131122 8.473479 6.180151 8.485016 1.081269 45 H 9.019510 2.736430 11.338944 2.163181 9.450053 46 H 7.300101 4.031005 8.831041 2.144392 6.966539 47 H 10.741928 5.077025 13.186272 3.407542 10.790460 48 H 9.367817 5.896311 11.124341 3.407547 8.717612 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807105 6.131719 8.072743 7.510001 8.386003 33 H 5.703806 4.896859 6.796892 6.133189 6.987133 34 H 7.040951 6.451393 8.255420 7.757307 8.577430 35 H 6.207863 4.664888 7.145792 5.849083 6.997474 36 H 7.674465 6.346997 8.729954 7.584146 8.696136 37 H 6.505778 5.547741 7.602111 6.796656 7.734566 38 H 6.919729 5.225773 7.767021 6.298228 7.501586 39 H 8.792642 6.997612 9.675238 8.071276 9.359616 40 H 11.137684 10.219857 12.371581 11.549126 12.566164 41 H 11.208171 9.474965 12.139391 10.552942 11.846585 42 H 9.168337 8.474636 10.279005 9.663534 10.509758 43 H 2.925930 4.318185 4.261150 5.319276 5.301287 44 H 9.617374 8.113495 10.319554 8.928767 10.008052 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302516 3.269920 0.000000 34 H 9.937617 2.607888 1.781051 0.000000 35 H 8.238943 3.058901 4.231624 4.727256 0.000000 36 H 9.973949 2.502293 4.707788 4.531774 1.776983 37 H 9.043418 2.480501 4.849413 4.872997 1.774873 38 H 8.666321 4.031618 2.575998 3.457050 3.462726 39 H 10.507103 4.290945 4.522607 4.588535 3.514730 40 H 13.922608 4.492901 6.144048 4.650470 6.467536 41 H 12.990135 5.778975 6.599614 6.129392 5.550851 42 H 11.779453 4.885483 3.598457 2.547988 6.810832 43 H 6.636513 5.149126 4.649644 5.350336 5.912329 44 H 10.981507 6.956382 4.760066 5.184858 7.099869 45 H 4.581505 6.841122 5.911962 7.062801 6.674343 46 H 4.600254 5.557909 4.405740 5.942710 3.805770 47 H 2.671529 8.953388 7.688207 9.097347 8.165974 48 H 2.673887 8.037976 6.623075 8.282082 6.066563 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969679 4.804738 0.000000 39 H 3.118175 4.670083 2.432359 0.000000 40 H 4.977639 6.169032 6.054522 4.949560 0.000000 41 H 4.493119 6.262727 4.787556 2.503785 4.296846 42 H 6.390143 7.160931 4.508421 5.347940 4.604128 43 H 6.817050 5.601257 6.642727 8.325663 9.336505 44 H 7.238827 8.323602 3.674287 4.678565 7.084048 45 H 7.987612 6.718182 7.449219 9.299771 11.177809 46 H 5.511975 4.933207 4.312684 5.976717 9.459305 47 H 9.717392 8.516768 8.798557 10.733984 13.276857 48 H 7.828201 7.209787 6.383679 8.044738 11.889727 41 42 43 44 45 41 H 0.000000 42 H 6.216116 0.000000 43 H 10.467252 7.585161 0.000000 44 H 5.802065 4.162224 9.279743 0.000000 45 H 11.648120 9.216744 2.267004 10.098614 0.000000 46 H 8.453415 7.915375 4.784092 7.358575 4.293678 47 H 13.191751 11.096601 4.714172 11.250848 2.456484 48 H 10.495476 10.065980 6.340642 8.890965 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757731 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1737099434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3427 496. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2890 1207. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000170 -0.000000970 -0.000000606 2 9 0.000000110 -0.000000882 -0.000000284 3 9 0.000000042 0.000000126 -0.000000261 4 8 -0.000000083 0.000000436 0.000000153 5 7 -0.000000282 -0.000000358 0.000000879 6 7 0.000000118 -0.000000008 -0.000000449 7 7 -0.000000091 0.000000017 0.000001043 8 7 -0.000000265 -0.000000580 0.000001619 9 7 -0.000000097 0.000001131 0.000000269 10 6 -0.000000007 -0.000000040 -0.000000080 11 6 0.000000062 -0.000000154 -0.000000574 12 6 0.000000000 -0.000000462 0.000000362 13 6 -0.000000003 -0.000000026 -0.000000034 14 6 0.000000126 0.000000297 -0.000000898 15 6 0.000000052 -0.000000324 -0.000000489 16 6 0.000000050 -0.000000399 -0.000000359 17 6 0.000000017 0.000000471 0.000000054 18 6 0.000000082 -0.000000255 -0.000000390 19 6 0.000000081 -0.000000385 -0.000000293 20 6 0.000000001 0.000000521 -0.000000068 21 6 -0.000000113 -0.000000654 0.000001142 22 6 0.000000074 -0.000000727 -0.000000463 23 6 -0.000000000 0.000000063 -0.000000152 24 6 0.000000040 0.000000063 -0.000000246 25 6 -0.000000177 -0.000000023 0.000001487 26 6 0.000000009 -0.000000234 -0.000000290 27 6 -0.000000034 0.000000571 0.000000008 28 6 0.000000048 0.000000125 -0.000000140 29 6 -0.000000052 0.000000826 0.000000034 30 6 -0.000000074 0.000000589 0.000000050 31 6 0.000000013 0.000000911 0.000000146 32 1 0.000000110 -0.000000465 -0.000000698 33 1 -0.000000034 -0.000000467 0.000000456 34 1 -0.000000006 -0.000000846 0.000000207 35 1 0.000000096 0.000000627 -0.000000749 36 1 0.000000136 0.000000429 -0.000000953 37 1 0.000000184 0.000000204 -0.000001282 38 1 -0.000000072 0.000000456 0.000000522 39 1 -0.000000055 0.000000801 0.000000097 40 1 0.000000092 -0.000000724 -0.000000417 41 1 -0.000000042 0.000000885 -0.000000013 42 1 -0.000000079 -0.000001076 0.000000890 43 1 0.000000111 -0.000001036 -0.000000536 44 1 -0.000000282 0.000000284 0.000001776 45 1 0.000000089 -0.000000580 -0.000000431 46 1 -0.000000033 0.000000694 -0.000000052 47 1 0.000000040 -0.000000063 -0.000000184 48 1 -0.000000067 0.000001213 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001776 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000023 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 20 72 DE= 1.73D-11 DEPred=-1.20D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00141 0.00227 0.00300 0.00383 0.00542 Eigenvalues --- 0.00581 0.00960 0.01258 0.01498 0.01651 Eigenvalues --- 0.01817 0.01950 0.02013 0.02068 0.02079 Eigenvalues --- 0.02136 0.02143 0.02174 0.02176 0.02186 Eigenvalues --- 0.02206 0.02211 0.02212 0.02239 0.02248 Eigenvalues --- 0.02269 0.02276 0.02295 0.02411 0.02464 Eigenvalues --- 0.02505 0.02520 0.02802 0.02909 0.03907 Eigenvalues --- 0.04850 0.04931 0.05301 0.05581 0.05637 Eigenvalues --- 0.05721 0.05855 0.06036 0.06525 0.06614 Eigenvalues --- 0.07136 0.08295 0.08327 0.09390 0.12505 Eigenvalues --- 0.14706 0.15056 0.15475 0.15984 0.15994 Eigenvalues --- 0.15999 0.16000 0.16005 0.16006 0.16014 Eigenvalues --- 0.16045 0.16068 0.16215 0.16891 0.17347 Eigenvalues --- 0.17830 0.18842 0.20932 0.22038 0.22331 Eigenvalues --- 0.22683 0.23136 0.23290 0.24022 0.24231 Eigenvalues --- 0.24550 0.24780 0.24858 0.25001 0.25088 Eigenvalues --- 0.25511 0.25587 0.25849 0.26821 0.27462 Eigenvalues --- 0.28098 0.28803 0.29404 0.31072 0.31605 Eigenvalues --- 0.32240 0.33073 0.33966 0.34461 0.34505 Eigenvalues --- 0.34515 0.34625 0.34803 0.35225 0.35343 Eigenvalues --- 0.35405 0.35427 0.35464 0.35523 0.35552 Eigenvalues --- 0.35613 0.35661 0.35888 0.35985 0.36050 Eigenvalues --- 0.36419 0.41376 0.42161 0.42514 0.42525 Eigenvalues --- 0.43055 0.44660 0.45097 0.45625 0.46438 Eigenvalues --- 0.46760 0.47145 0.47530 0.47766 0.47819 Eigenvalues --- 0.48936 0.49285 0.49842 0.51229 0.52605 Eigenvalues --- 0.53709 0.54010 0.56273 0.57081 0.61368 Eigenvalues --- 0.64288 0.66992 1.26858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-6.66922944D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40749908D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -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 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.566221D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726696 2.571943 2 9 0 -3.562990 -1.071736 1.753725 3 9 0 -7.004179 -1.083842 -1.411524 4 8 0 -0.860874 0.258447 -1.269394 5 7 0 -2.103461 2.031834 0.710598 6 7 0 1.541899 -1.033024 0.241347 7 7 0 -1.798976 2.729509 -0.403067 8 7 0 -3.482921 3.731108 0.711426 9 7 0 8.620921 0.986171 -1.665612 10 6 0 -1.547675 -0.221120 -0.144930 11 6 0 -0.889164 -1.576754 0.259137 12 6 0 -1.407288 0.798724 1.007991 13 6 0 -3.027264 -0.455954 -0.471874 14 6 0 -0.801475 -2.524457 -0.938164 15 6 0 0.471844 -1.400749 0.874604 16 6 0 -3.961824 -0.867186 0.477987 17 6 0 -3.505979 -0.269872 -1.770084 18 6 0 2.641016 -0.979568 1.066900 19 6 0 -5.299323 -1.084678 0.194691 20 6 0 -4.839752 -0.476107 -2.105846 21 6 0 -3.110444 2.639865 1.357024 22 6 0 2.392181 -1.322852 2.372490 23 6 0 -5.716749 -0.880306 -1.111875 24 6 0 3.933581 -0.568407 0.501216 25 6 0 -2.655879 3.736683 -0.357971 26 6 0 5.117458 -0.612710 1.250852 27 6 0 3.990433 -0.117251 -0.824690 28 6 0 6.322812 -0.213594 0.698908 29 6 0 5.191553 0.283480 -1.386932 30 6 0 6.367431 0.238913 -0.627069 31 6 0 7.609993 0.650979 -1.200525 32 1 0 -1.538706 -2.019637 1.021261 33 1 0 -0.345907 1.022481 1.144182 34 1 0 -1.815384 0.405586 1.939306 35 1 0 -0.137764 -2.106971 -1.696572 36 1 0 -1.789391 -2.680573 -1.379113 37 1 0 -0.406948 -3.493538 -0.621794 38 1 0 -1.036874 1.216818 -1.329795 39 1 0 -2.794831 0.038121 -2.528388 40 1 0 -5.988626 -1.401971 0.967888 41 1 0 -5.200500 -0.328858 -3.117473 42 1 0 -3.527720 2.261415 2.279964 43 1 0 3.074640 -1.355114 3.209629 44 1 0 -2.674842 4.499374 -1.124187 45 1 0 5.104028 -0.969950 2.275524 46 1 0 3.073670 -0.085968 -1.403048 47 1 0 7.234563 -0.252409 1.285438 48 1 0 5.227041 0.633158 -2.413329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429024 0.000000 3 F 8.732542 4.675546 0.000000 4 O 4.610882 4.267325 6.289843 0.000000 5 N 5.067326 3.584757 6.182869 2.934159 0.000000 6 N 2.560374 5.324348 8.704597 3.118262 4.785624 7 N 5.929256 4.713063 6.530909 2.781493 1.348967 8 N 7.147324 4.915293 6.331660 4.781020 2.188708 9 N 9.349954 12.820863 15.763668 9.517931 11.034136 10 C 3.857812 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104542 6.358260 2.388550 3.834090 12 C 3.665457 2.949880 6.381480 2.403528 1.446949 13 C 5.007365 2.370545 4.134372 2.416537 2.905295 14 C 3.915885 4.120999 6.385372 2.803177 5.017307 15 C 1.749067 4.142583 7.824176 3.020893 4.294383 16 C 5.218508 1.352190 3.587912 3.733132 3.451367 17 C 6.245471 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242589 9.959079 4.387959 5.630769 19 C 6.522257 2.333582 2.342320 4.862854 4.493588 20 C 7.387963 4.108671 2.352906 4.131669 4.659336 21 C 5.947324 3.760074 6.057395 4.198784 1.342230 22 C 1.712244 5.992495 10.132496 5.132854 5.850351 23 C 7.481952 3.589845 1.337420 4.990099 4.985761 24 C 3.978312 7.617132 11.115702 5.177407 6.576547 25 C 7.068701 5.329447 6.576865 4.018813 2.086508 26 C 4.705983 8.707110 12.419512 6.546068 7.708901 27 C 4.969022 8.038250 11.052609 4.886112 6.641628 28 C 6.079707 9.978885 13.521092 7.463403 8.720331 29 C 6.287104 9.399062 12.272165 6.053620 7.789327 30 C 6.764803 10.295593 13.459755 7.256815 8.761275 31 C 8.190138 11.684644 14.718293 8.480237 9.995517 32 H 2.772007 2.352180 6.055208 3.300943 4.102424 33 H 3.282711 3.886761 7.436452 2.583464 2.072628 34 H 3.387931 2.295877 6.353743 3.350894 2.058493 35 H 4.374439 4.970758 6.948071 2.510094 5.175726 36 H 4.787458 3.943182 5.453862 3.084156 5.164524 37 H 3.825928 4.633446 7.067798 3.834427 5.931540 38 H 5.200573 4.596394 6.395971 0.976267 2.442348 39 H 6.451720 4.489805 4.497199 2.318146 3.865736 40 H 6.925033 2.571051 2.606560 5.835774 5.191504 41 H 8.343608 5.192482 2.594902 4.753175 5.460645 42 H 5.848570 3.374621 6.074833 4.870512 2.131697 43 H 2.448293 6.801330 11.091042 6.176851 6.673028 44 H 8.005505 6.333123 7.070928 4.614869 3.127565 45 H 4.438825 8.683308 12.657644 7.046663 7.962889 46 H 4.892590 7.415000 10.127135 3.951851 5.979572 47 H 6.782687 10.838715 14.515738 8.504366 9.630520 48 H 7.110080 9.876015 12.391709 6.205781 8.090209 6 7 8 9 10 6 N 0.000000 7 N 5.072807 0.000000 8 N 6.940226 2.254099 0.000000 9 N 7.604353 10.639901 12.636770 0.000000 10 C 3.217742 2.972541 4.483149 10.352311 0.000000 11 C 2.491190 4.450863 5.924993 10.035684 1.560337 12 C 3.555382 2.423311 3.604869 10.380186 1.545644 13 C 4.660359 3.414762 4.374850 11.797667 1.533370 14 C 3.017784 5.374524 7.003099 10.081430 2.547822 15 C 1.296632 4.883452 6.480953 8.863269 2.551359 16 C 5.511304 4.288401 4.629055 12.897884 2.575567 17 C 5.487197 3.711992 4.708106 12.192221 2.545282 18 C 1.375665 5.969220 7.734303 6.862216 4.425936 19 C 6.841576 5.211311 5.172826 14.195856 3.864704 20 C 6.822385 4.735161 5.242010 13.547020 3.840310 21 C 6.031512 2.196793 1.321494 12.226853 3.589338 22 C 2.312736 6.456868 7.925810 7.773998 4.803507 23 C 7.385289 5.374209 5.438709 14.469247 4.330207 24 C 2.450213 6.675042 8.575227 5.392867 5.530124 25 C 6.382055 1.323146 1.351902 11.680815 4.115544 26 C 3.739035 7.857667 9.650194 4.830780 6.820963 27 C 2.823189 6.465220 8.545205 4.833850 5.580636 28 C 4.872162 8.708597 10.569448 3.508802 7.915597 29 C 4.207666 7.471181 9.567431 3.511695 6.871272 30 C 5.065346 8.540694 10.536433 2.591367 7.943109 31 C 6.460390 9.668761 11.670283 1.162168 9.259467 32 H 3.327431 4.964962 6.078408 10.930333 2.143536 33 H 2.933261 2.723846 4.167109 9.396821 2.156988 34 H 4.027904 3.299636 3.917584 11.056625 2.192822 35 H 2.780316 5.274876 7.146446 9.288867 2.819907 36 H 4.054356 5.497431 6.953276 11.040909 2.762344 37 H 3.255326 6.380588 7.964584 10.132115 3.498197 38 H 3.765679 1.930767 4.058495 9.666383 1.931964 39 H 5.256045 3.571035 4.960647 11.487496 2.702495 40 H 7.574483 6.041673 5.717765 15.035870 4.728089 41 H 7.565545 5.319020 5.838996 13.959544 4.710706 42 H 6.380464 3.225883 2.149958 12.836794 3.995456 43 H 3.356148 7.313539 8.666734 7.746665 5.822782 44 H 7.088936 2.102278 2.147719 11.841874 4.951011 45 H 4.102513 8.277217 9.913730 5.632716 7.117899 46 H 2.438703 5.715729 7.875910 5.656006 4.791446 47 H 5.840027 9.661662 11.448247 3.487802 8.898013 48 H 4.837742 7.602682 9.758321 3.493153 7.195290 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074129 0.000000 15 C 1.504035 2.895964 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394543 3.839250 4.483236 17 C 3.559972 3.641991 1.396117 3.617953 4.908802 18 C 3.670325 4.422054 5.896728 4.272904 2.218035 19 C 4.437994 4.399613 2.449868 4.856640 5.819669 20 C 4.734101 4.806556 2.440365 4.676206 6.160446 21 C 4.890738 2.532265 3.596649 6.104871 5.421446 22 C 3.911260 4.560582 6.181610 4.754337 2.436683 23 C 5.066585 5.087674 2.796963 5.185877 6.520402 24 C 4.932974 5.536311 7.029432 5.321532 3.579921 25 C 5.633358 3.472238 4.210594 6.555709 6.139633 26 C 6.163796 6.680077 8.326395 6.593962 4.726975 27 C 5.207236 5.773484 7.034719 5.363758 4.112838 28 C 7.352837 7.802228 9.426208 7.666522 5.972774 29 C 6.568496 7.038880 8.302593 6.633422 5.497893 30 C 7.532608 7.964487 9.421636 7.689357 6.300909 31 C 8.906688 9.284974 10.719491 8.994723 7.711610 32 H 1.094934 2.821455 2.624951 2.153531 2.108754 33 H 2.799010 1.093227 3.462237 4.138173 2.571659 34 H 2.758718 1.090160 2.832789 4.230012 3.102878 35 H 2.161141 4.167662 3.546118 1.090867 2.735200 36 H 2.170873 4.236717 2.702655 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718685 38 H 3.217230 2.403591 2.737854 3.769075 3.739954 39 H 3.742952 3.874244 2.127765 3.615120 4.931721 40 H 5.151445 5.082650 3.426008 5.639108 6.461144 41 H 5.616614 5.716585 3.426120 5.377868 7.018626 42 H 5.077131 2.872910 3.899636 6.379132 5.602052 43 H 4.946339 5.438189 7.182979 5.796190 3.496994 44 H 6.482404 4.455074 5.010487 7.271747 6.979129 45 H 6.352352 6.865281 8.598273 6.900670 4.858528 46 H 4.548556 5.164763 6.182667 4.602076 3.699439 47 H 8.294705 8.709962 10.413197 8.642020 6.871815 48 H 7.030915 7.466403 8.549209 6.963452 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630004 6.807180 0.000000 19 C 1.384363 2.782145 7.988791 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714426 4.289734 6.801747 4.473749 4.969030 22 C 6.646063 7.284091 1.372708 7.997422 8.548293 23 C 2.368036 2.386078 8.637659 1.386769 1.385813 24 C 7.901090 7.784277 1.469617 9.252405 9.152959 25 C 4.857976 4.332346 7.233974 5.526188 5.056874 26 C 9.115670 9.143700 2.510216 10.480818 10.508668 27 C 8.093069 7.557331 2.478433 9.395457 8.929854 28 C 10.307751 10.134309 3.778591 11.665635 11.512532 29 C 9.412028 8.723535 3.757901 10.697283 10.085677 30 C 10.446919 9.952365 4.270877 11.770315 11.326914 31 C 11.791064 11.168581 5.700055 13.099984 12.533399 32 H 2.737662 3.837114 4.307424 3.962273 4.801894 33 H 4.133947 4.488784 3.596649 5.466076 5.744832 34 H 2.891818 4.132061 4.747552 4.171618 5.127128 35 H 4.570471 3.837344 4.077920 5.591390 4.993587 36 H 3.384769 2.985132 5.338999 4.164536 3.833081 37 H 4.554601 4.616772 4.296722 5.514035 5.563906 38 H 4.020756 2.915576 4.908679 5.078328 4.234399 39 H 3.349589 1.084259 6.596228 3.866306 2.150506 40 H 2.152655 3.865446 8.640542 1.083350 3.409542 41 H 3.840761 2.165719 8.911890 3.398744 1.084071 42 H 3.636442 4.776063 7.073104 4.322416 5.333928 43 H 7.563846 8.323451 2.218187 8.904282 9.574159 44 H 5.746585 4.884022 7.942167 6.309435 5.514154 45 H 9.242909 9.538829 2.743591 10.610030 10.877455 46 H 7.324396 6.592444 2.662020 8.582377 7.954142 47 H 11.242287 11.166726 4.655877 12.608755 12.543521 48 H 9.749153 8.803117 4.626057 10.979849 10.132391 21 22 23 24 25 21 C 0.000000 22 C 6.856616 0.000000 23 C 5.027912 8.836933 0.000000 24 C 7.787406 2.539048 9.789188 0.000000 25 C 2.085868 7.650962 5.590518 7.917890 0.000000 26 C 8.848100 3.031419 11.092074 1.401956 9.051535 27 C 7.923636 3.772246 9.741360 1.401714 7.697018 28 C 9.877331 4.413750 12.193214 2.423510 9.866031 29 C 9.055661 4.954799 10.973655 2.423491 8.635135 30 C 9.976537 5.219106 12.145579 2.801503 9.681267 31 C 11.199308 6.624802 13.414721 4.230702 10.752655 32 H 4.928901 4.214641 4.827462 5.685282 6.023752 33 H 3.209969 3.808733 6.128323 4.610677 3.867729 34 H 2.647307 4.569327 5.117018 6.005611 4.132810 35 H 6.379163 4.855175 5.742094 4.875787 6.502388 36 H 6.126882 5.779574 4.328569 6.383517 6.555510 37 H 6.988794 4.638182 5.938278 5.353291 7.576503 38 H 3.680183 5.649358 5.132898 5.589727 3.148863 39 H 4.686695 7.264706 3.374555 7.403911 4.290616 40 H 4.977128 8.498065 2.161358 9.968089 6.266648 41 H 5.762185 9.422129 2.143135 9.827702 5.533406 42 H 1.081279 6.921037 5.115353 8.175747 3.145668 43 H 7.592579 1.080552 9.807617 2.948252 8.455353 44 H 3.131122 8.473475 6.180154 8.485021 1.081269 45 H 9.019532 2.736431 11.338947 2.163181 9.450071 46 H 7.300098 4.031004 8.831037 2.144392 6.966533 47 H 10.741952 5.077026 13.186275 3.407542 10.790481 48 H 9.367822 5.896310 11.124338 3.407547 8.717614 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807104 6.131720 8.072742 7.510002 8.386002 33 H 5.703821 4.896865 6.796908 6.133198 6.987146 34 H 7.040965 6.451399 8.255435 7.757315 8.577442 35 H 6.207856 4.664888 7.145785 5.849082 6.997469 36 H 7.674460 6.346997 8.729948 7.584145 8.696132 37 H 6.505769 5.547742 7.602102 6.796655 7.734561 38 H 6.919733 5.225771 7.767026 6.298229 7.501590 39 H 8.792642 6.997609 9.675237 8.071273 9.359614 40 H 11.137688 10.219856 12.371585 11.549127 12.566166 41 H 11.208170 9.474961 12.139389 10.552938 11.846582 42 H 9.168356 8.474642 10.279027 9.663543 10.509775 43 H 2.925932 4.318184 4.261151 5.319275 5.301287 44 H 9.617387 8.113495 10.319570 8.928772 10.008064 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302531 3.269918 0.000000 34 H 9.937630 2.607886 1.781051 0.000000 35 H 8.238938 3.058901 4.231628 4.727257 0.000000 36 H 9.973944 2.502294 4.707789 4.531773 1.776983 37 H 9.043412 2.480501 4.849415 4.872997 1.774873 38 H 8.666325 4.031617 2.575998 3.457050 3.462729 39 H 10.507102 4.290947 4.522607 4.588534 3.514732 40 H 13.922610 4.492900 6.144048 4.650470 6.467531 41 H 12.990132 5.778978 6.599614 6.129391 5.550850 42 H 11.779472 4.885481 3.598457 2.547988 6.810832 43 H 6.636513 5.149126 4.649641 5.350338 5.912329 44 H 10.981521 6.956382 4.760065 5.184858 7.099871 45 H 4.581505 6.841120 5.911979 7.062818 6.674335 46 H 4.600254 5.557910 4.405740 5.942711 3.805775 47 H 2.671529 8.953387 7.688226 9.097365 8.165965 48 H 2.673887 8.037977 6.623082 8.282088 6.066563 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969681 4.804740 0.000000 39 H 3.118179 4.670086 2.432358 0.000000 40 H 4.977631 6.169026 6.054523 4.949560 0.000000 41 H 4.493119 6.262727 4.787556 2.503785 4.296846 42 H 6.390139 7.160929 4.508421 5.347936 4.604129 43 H 6.817051 5.601260 6.642721 8.325661 9.336508 44 H 7.238829 8.323604 3.674287 4.678563 7.084053 45 H 7.987605 6.718169 7.449225 9.299771 11.177814 46 H 5.511979 4.933213 4.312678 5.976713 9.459303 47 H 9.717384 8.516756 8.798564 10.733984 13.276862 48 H 7.828202 7.209789 6.383678 8.044734 11.889726 41 42 43 44 45 41 H 0.000000 42 H 6.216111 0.000000 43 H 10.467251 7.585163 0.000000 44 H 5.802065 4.162224 9.279737 0.000000 45 H 11.648120 9.216768 2.267007 10.098631 0.000000 46 H 8.453410 7.915373 4.784091 7.358567 4.293678 47 H 13.191750 11.096627 4.714174 11.250868 2.456484 48 H 10.495471 10.065986 6.340640 8.890966 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off 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 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735236403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1619 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3495 3070. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000195 -0.000000905 -0.000000685 2 9 0.000000090 -0.000000868 -0.000000311 3 9 -0.000000006 0.000000126 -0.000000267 4 8 -0.000000063 0.000000442 0.000000115 5 7 -0.000000312 -0.000000333 0.000001008 6 7 0.000000185 0.000000083 -0.000000517 7 7 -0.000000062 -0.000000005 0.000001048 8 7 -0.000000196 -0.000000555 0.000001705 9 7 -0.000000064 0.000001153 0.000000269 10 6 -0.000000067 -0.000000091 0.000000021 11 6 -0.000000009 -0.000000096 -0.000000596 12 6 -0.000000062 -0.000000466 0.000000387 13 6 -0.000000070 -0.000000025 -0.000000093 14 6 0.000000132 0.000000289 -0.000000922 15 6 -0.000000024 -0.000000432 -0.000000341 16 6 0.000000019 -0.000000396 -0.000000383 17 6 0.000000115 0.000000452 0.000000164 18 6 0.000000048 -0.000000282 -0.000000294 19 6 0.000000175 -0.000000369 -0.000000223 20 6 -0.000000045 0.000000513 -0.000000100 21 6 -0.000000049 -0.000000768 0.000001064 22 6 0.000000087 -0.000000821 -0.000000462 23 6 0.000000019 0.000000075 -0.000000145 24 6 0.000000052 0.000000047 -0.000000262 25 6 -0.000000268 0.000000005 0.000001399 26 6 0.000000126 -0.000000186 -0.000000261 27 6 0.000000020 0.000000578 -0.000000128 28 6 0.000000049 0.000000173 -0.000000283 29 6 0.000000118 0.000000820 0.000000136 30 6 0.000000028 0.000000634 -0.000000004 31 6 -0.000000315 0.000000808 0.000000275 32 1 0.000000158 -0.000000477 -0.000000711 33 1 -0.000000045 -0.000000450 0.000000439 34 1 0.000000032 -0.000000843 0.000000176 35 1 0.000000101 0.000000641 -0.000000764 36 1 0.000000143 0.000000427 -0.000000950 37 1 0.000000189 0.000000203 -0.000001276 38 1 -0.000000066 0.000000455 0.000000507 39 1 -0.000000052 0.000000787 0.000000074 40 1 0.000000085 -0.000000713 -0.000000427 41 1 -0.000000056 0.000000886 -0.000000045 42 1 -0.000000064 -0.000001031 0.000000874 43 1 0.000000116 -0.000001035 -0.000000555 44 1 -0.000000283 0.000000288 0.000001763 45 1 0.000000065 -0.000000568 -0.000000409 46 1 -0.000000047 0.000000686 -0.000000053 47 1 -0.000000020 -0.000000051 -0.000000181 48 1 -0.000000101 0.000001196 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001763 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000045 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 20 73 DE= -2.73D-12 DEPred=-1.57D-12 R= 1.74D+00 Trust test= 1.74D+00 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00142 0.00241 0.00318 0.00376 0.00547 Eigenvalues --- 0.00587 0.00955 0.01244 0.01502 0.01662 Eigenvalues --- 0.01817 0.01962 0.02012 0.02068 0.02080 Eigenvalues --- 0.02136 0.02145 0.02173 0.02176 0.02187 Eigenvalues --- 0.02206 0.02211 0.02211 0.02239 0.02249 Eigenvalues --- 0.02269 0.02276 0.02294 0.02418 0.02469 Eigenvalues --- 0.02518 0.02530 0.02808 0.02923 0.03906 Eigenvalues --- 0.04862 0.04933 0.05333 0.05586 0.05637 Eigenvalues --- 0.05725 0.05876 0.06031 0.06534 0.06608 Eigenvalues --- 0.07162 0.08244 0.08336 0.09399 0.12512 Eigenvalues --- 0.14689 0.15054 0.15413 0.15977 0.15993 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16014 Eigenvalues --- 0.16044 0.16073 0.16211 0.16858 0.17241 Eigenvalues --- 0.17862 0.18821 0.21055 0.22032 0.22334 Eigenvalues --- 0.22671 0.23116 0.23267 0.24020 0.24183 Eigenvalues --- 0.24557 0.24768 0.24853 0.24999 0.25092 Eigenvalues --- 0.25538 0.25666 0.25855 0.26833 0.27504 Eigenvalues --- 0.28172 0.28819 0.29424 0.31019 0.31588 Eigenvalues --- 0.32259 0.33035 0.33922 0.34453 0.34507 Eigenvalues --- 0.34533 0.34623 0.34802 0.35226 0.35341 Eigenvalues --- 0.35405 0.35429 0.35465 0.35516 0.35553 Eigenvalues --- 0.35611 0.35670 0.35885 0.36023 0.36052 Eigenvalues --- 0.36446 0.41429 0.42313 0.42409 0.42526 Eigenvalues --- 0.43070 0.44675 0.45165 0.45620 0.46144 Eigenvalues --- 0.46681 0.46785 0.47490 0.47776 0.47803 Eigenvalues --- 0.48929 0.49197 0.49806 0.51232 0.52671 Eigenvalues --- 0.53692 0.54066 0.56313 0.57057 0.61295 Eigenvalues --- 0.64419 0.67089 1.26880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.50563611D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41645366D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 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1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 -0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90645 0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 -0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00703 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13649 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.840110D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740236 -1.726717 2.571931 2 9 0 -3.562983 -1.071732 1.753728 3 9 0 -7.004188 -1.083827 -1.411504 4 8 0 -0.860878 0.258440 -1.269405 5 7 0 -2.103450 2.031830 0.710595 6 7 0 1.541897 -1.033030 0.241341 7 7 0 -1.798971 2.729503 -0.403073 8 7 0 -3.482900 3.731112 0.711435 9 7 0 8.620916 0.986195 -1.665595 10 6 0 -1.547674 -0.221125 -0.144937 11 6 0 -0.889166 -1.576762 0.259126 12 6 0 -1.407278 0.798718 1.007983 13 6 0 -3.027266 -0.455954 -0.471875 14 6 0 -0.801478 -2.524461 -0.938178 15 6 0 0.471842 -1.400761 0.874594 16 6 0 -3.961823 -0.867181 0.477991 17 6 0 -3.505986 -0.269872 -1.770082 18 6 0 2.641013 -0.979576 1.066896 19 6 0 -5.299324 -1.084668 0.194703 20 6 0 -4.839762 -0.476102 -2.105837 21 6 0 -3.110422 2.639867 1.357030 22 6 0 2.392176 -1.322869 2.372483 23 6 0 -5.716755 -0.880296 -1.111862 24 6 0 3.933577 -0.568409 0.501217 25 6 0 -2.655868 3.736681 -0.357970 26 6 0 5.117448 -0.612681 1.250865 27 6 0 3.990436 -0.117275 -0.824697 28 6 0 6.322802 -0.213559 0.698925 29 6 0 5.191556 0.283462 -1.386935 30 6 0 6.367427 0.238924 -0.627060 31 6 0 7.609989 0.650997 -1.200512 32 1 0 -1.538709 -2.019647 1.021247 33 1 0 -0.345895 1.022471 1.144168 34 1 0 -1.815370 0.405581 1.939300 35 1 0 -0.137766 -2.106974 -1.696584 36 1 0 -1.789394 -2.680573 -1.379129 37 1 0 -0.406953 -3.493544 -0.621811 38 1 0 -1.036875 1.216811 -1.329805 39 1 0 -2.794841 0.038117 -2.528391 40 1 0 -5.988625 -1.401957 0.967903 41 1 0 -5.200514 -0.328853 -3.117463 42 1 0 -3.527692 2.261419 2.279974 43 1 0 3.074633 -1.355137 3.209623 44 1 0 -2.674835 4.499371 -1.124187 45 1 0 5.104014 -0.969899 2.275544 46 1 0 3.073678 -0.086015 -1.403064 47 1 0 7.234548 -0.252349 1.285464 48 1 0 5.227049 0.633121 -2.413338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429014 0.000000 3 F 8.732535 4.675546 0.000000 4 O 4.610887 4.267325 6.289843 0.000000 5 N 5.067327 3.584754 6.182868 2.934160 0.000000 6 N 2.560374 5.324342 8.704599 3.118265 4.785616 7 N 5.929260 4.713058 6.530904 2.781493 1.348967 8 N 7.147323 4.915292 6.331664 4.781022 2.188708 9 N 9.349954 12.820852 15.763674 9.517931 11.034113 10 C 3.857813 2.896538 5.667626 1.402176 2.473182 11 C 2.833109 3.104543 6.358261 2.388550 3.834090 12 C 3.665457 2.949878 6.381480 2.403528 1.446949 13 C 5.007361 2.370544 4.134373 2.416536 2.905295 14 C 3.915884 4.121006 6.385380 2.803173 5.017307 15 C 1.749067 4.142578 7.824175 3.020898 4.294380 16 C 5.218501 1.352190 3.587912 3.733132 3.451365 17 C 6.245469 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242580 9.959078 4.387964 5.630759 19 C 6.522249 2.333582 2.342320 4.862854 4.493586 20 C 7.387959 4.108671 2.352906 4.131669 4.659337 21 C 5.947320 3.760073 6.057399 4.198786 1.342230 22 C 1.712244 5.992483 10.132491 5.132860 5.850345 23 C 7.481945 3.589845 1.337420 4.990098 4.985760 24 C 3.978312 7.617121 11.115703 5.177411 6.576532 25 C 7.068704 5.329443 6.576862 4.018814 2.086508 26 C 4.705983 8.707094 12.419511 6.546067 7.708871 27 C 4.969023 8.038247 11.052616 4.886121 6.641627 28 C 6.079708 9.978869 13.521092 7.463402 8.720300 29 C 6.287105 9.399057 12.272174 6.053627 7.789321 30 C 6.764804 10.295583 13.459759 7.256817 8.761255 31 C 8.190138 11.684633 14.718298 8.480239 9.995495 32 H 2.772006 2.352182 6.055204 3.300942 4.102426 33 H 3.282716 3.886760 7.436452 2.583464 2.072628 34 H 3.387926 2.295876 6.353744 3.350894 2.058493 35 H 4.374438 4.970764 6.948083 2.510091 5.175724 36 H 4.787458 3.943194 5.453872 3.084150 5.164525 37 H 3.825926 4.633453 7.067804 3.834424 5.931540 38 H 5.200580 4.596393 6.395970 0.976267 2.442349 39 H 6.451720 4.489805 4.497199 2.318146 3.865739 40 H 6.925023 2.571051 2.606560 5.835773 5.191502 41 H 8.343605 5.192482 2.594902 4.753175 5.460646 42 H 5.848562 3.374622 6.074842 4.870514 2.131696 43 H 2.448292 6.801317 11.091036 6.176858 6.673023 44 H 8.005509 6.333118 7.070923 4.614870 3.127565 45 H 4.438825 8.683289 12.657640 7.046660 7.962849 46 H 4.892591 7.415001 10.127146 3.951866 5.979588 47 H 6.782687 10.838696 14.515736 8.504363 9.630480 48 H 7.110080 9.876013 12.391721 6.205790 8.090213 6 7 8 9 10 6 N 0.000000 7 N 5.072803 0.000000 8 N 6.940218 2.254099 0.000000 9 N 7.604353 10.639884 12.636740 0.000000 10 C 3.217740 2.972539 4.483151 10.352306 0.000000 11 C 2.491191 4.450862 5.924994 10.035685 1.560337 12 C 3.555373 2.423311 3.604869 10.380166 1.545644 13 C 4.660359 3.414759 4.374853 11.797665 1.533370 14 C 3.017787 5.374521 7.003102 10.081436 2.547822 15 C 1.296632 4.883452 6.480950 8.863269 2.551359 16 C 5.511302 4.288396 4.629056 12.897879 2.575567 17 C 5.487200 3.711990 4.708113 12.192226 2.545281 18 C 1.375665 5.969216 7.734290 6.862216 4.425934 19 C 6.841575 5.211306 5.172828 14.195854 3.864704 20 C 6.822389 4.735158 5.242017 13.547028 3.840310 21 C 6.031502 2.196793 1.321494 12.226822 3.589340 22 C 2.312736 6.456869 7.925801 7.773998 4.803506 23 C 7.385291 5.374204 5.438714 14.469251 4.330206 24 C 2.450213 6.675034 8.575208 5.392867 5.530121 25 C 6.382049 1.323146 1.351902 11.680792 4.115544 26 C 3.739037 7.857643 9.650155 4.830780 6.820955 27 C 2.823188 6.465226 8.545205 4.833849 5.580638 28 C 4.872163 8.708571 10.569407 3.508802 7.915590 29 C 4.207665 7.471183 9.567425 3.511694 6.871273 30 C 5.065346 8.540680 10.536407 2.591367 7.943105 31 C 6.460389 9.668745 11.670254 1.162168 9.259462 32 H 3.327431 4.964962 6.078411 10.930333 2.143536 33 H 2.933248 2.723847 4.167108 9.396797 2.156988 34 H 4.027891 3.299636 3.917584 11.056602 2.192822 35 H 2.780320 5.274873 7.146448 9.288873 2.819907 36 H 4.054359 5.497427 6.953281 11.040915 2.762344 37 H 3.255331 6.380586 7.964587 10.132126 3.498197 38 H 3.765681 1.930766 4.058498 9.666378 1.931965 39 H 5.256051 3.571035 4.960656 11.487505 2.702495 40 H 7.574481 6.041667 5.717764 15.035866 4.728089 41 H 7.565550 5.319018 5.839004 13.959556 4.710706 42 H 6.380451 3.225883 2.149958 12.836759 3.995459 43 H 3.356148 7.313541 8.666724 7.746666 5.822782 44 H 7.088932 2.102279 2.147719 11.841854 4.951010 45 H 4.102516 8.277183 9.913678 5.632716 7.117889 46 H 2.438700 5.715753 7.875930 5.656006 4.791454 47 H 5.840028 9.661628 11.448194 3.487802 8.898002 48 H 4.837740 7.602693 9.758328 3.493152 7.195294 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074133 0.000000 15 C 1.504035 2.895961 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839257 4.483234 17 C 3.559971 3.641992 1.396117 3.617955 4.908802 18 C 3.670326 4.422043 5.896727 4.272908 2.218035 19 C 4.437995 4.399612 2.449868 4.856649 5.819667 20 C 4.734100 4.806556 2.440365 4.676210 6.160446 21 C 4.890739 2.532265 3.596653 6.104874 5.421442 22 C 3.911260 4.560575 6.181607 4.754339 2.436683 23 C 5.066585 5.087674 2.796963 5.185884 6.520401 24 C 4.932975 5.536297 7.029430 5.321537 3.579921 25 C 5.633358 3.472238 4.210594 6.555708 6.139633 26 C 6.163799 6.680051 8.326389 6.593975 4.726976 27 C 5.207235 5.773480 7.034723 5.363755 4.112837 28 C 7.352839 7.802202 9.426203 7.666534 5.972775 29 C 6.568495 7.038873 8.302596 6.633421 5.497892 30 C 7.532609 7.964470 9.421635 7.689363 6.300910 31 C 8.906688 9.284955 10.719489 8.994728 7.711610 32 H 1.094934 2.821458 2.624948 2.153531 2.108753 33 H 2.799010 1.093227 3.462237 4.138170 2.571657 34 H 2.758718 1.090159 2.832790 4.230013 3.102871 35 H 2.161141 4.167660 3.546123 1.090867 2.735200 36 H 2.170873 4.236718 2.702659 1.093063 3.439532 37 H 2.163939 4.698977 4.014408 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769072 3.739958 39 H 3.742950 3.874246 2.127765 3.615118 4.931723 40 H 5.151446 5.082648 3.426008 5.639118 6.461141 41 H 5.616614 5.716586 3.426120 5.377871 7.018627 42 H 5.077133 2.872910 3.899643 6.379137 5.602046 43 H 4.946338 5.438184 7.182975 5.796190 3.496994 44 H 6.482404 4.455074 5.010486 7.271746 6.979130 45 H 6.352356 6.865248 8.598265 6.900689 4.858530 46 H 4.548554 5.164771 6.182676 4.602062 3.699437 47 H 8.294707 8.709930 10.413189 8.642036 6.871816 48 H 7.030913 7.466402 8.549215 6.963445 6.128554 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629999 6.807182 0.000000 19 C 1.384363 2.782145 7.988787 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714429 4.289741 6.801732 4.473752 4.969037 22 C 6.646056 7.284090 1.372708 7.997415 8.548292 23 C 2.368036 2.386079 8.637658 1.386769 1.385813 24 C 7.901085 7.784281 1.469617 9.252402 9.152963 25 C 4.857973 4.332347 7.233967 5.526185 5.056874 26 C 9.115660 9.143700 2.510216 10.480810 10.508669 27 C 8.093070 7.557340 2.478433 9.395460 8.929864 28 C 10.307742 10.134311 3.778592 11.665628 11.512535 29 C 9.412028 8.723544 3.757901 10.697285 10.085688 30 C 10.446914 9.952370 4.270877 11.770313 11.326921 31 C 11.791059 11.168587 5.700055 13.099982 12.533406 32 H 2.737661 3.837110 4.307424 3.962270 4.801889 33 H 4.133946 4.488784 3.596636 5.466075 5.744832 34 H 2.891818 4.132062 4.747536 4.171619 5.127129 35 H 4.570479 3.837350 4.077924 5.591400 4.993595 36 H 3.384780 2.985132 5.339002 4.164549 3.833085 37 H 4.554607 4.616773 4.296727 5.514043 5.563908 38 H 4.020755 2.915576 4.908681 5.078327 4.234399 39 H 3.349589 1.084259 6.596233 3.866306 2.150506 40 H 2.152655 3.865446 8.640536 1.083350 3.409542 41 H 3.840760 2.165719 8.911894 3.398744 1.084071 42 H 3.636448 4.776072 7.073085 4.322423 5.333938 43 H 7.563837 8.323450 2.218187 8.904272 9.574157 44 H 5.746582 4.884023 7.942163 6.309430 5.514153 45 H 9.242897 9.538827 2.743591 10.610019 10.877454 46 H 7.324402 6.592457 2.662020 8.582385 7.954156 47 H 11.242275 11.166725 4.655877 12.608745 12.543522 48 H 9.749157 8.803129 4.626057 10.979855 10.132404 21 22 23 24 25 21 C 0.000000 22 C 6.856604 0.000000 23 C 5.027917 8.836929 0.000000 24 C 7.787386 2.539048 9.789189 0.000000 25 C 2.085868 7.650959 5.590516 7.917878 0.000000 26 C 8.848061 3.031419 11.092072 1.401956 9.051505 27 C 7.923632 3.772248 9.741367 1.401714 7.697023 28 C 9.877290 4.413750 12.193213 2.423510 9.865999 29 C 9.055652 4.954800 10.973662 2.423491 8.635135 30 C 9.976511 5.219107 12.145582 2.801503 9.681248 31 C 11.199279 6.624803 13.414725 4.230702 10.752635 32 H 4.928905 4.214641 4.827458 5.685282 6.023753 33 H 3.209967 3.808729 6.128322 4.610658 3.867729 34 H 2.647307 4.569314 5.117019 6.005592 4.132810 35 H 6.379165 4.855177 5.742104 4.875792 6.502387 36 H 6.126889 5.779575 4.328579 6.383521 6.555509 37 H 6.988797 4.638185 5.938284 5.353299 7.576502 38 H 3.680186 5.649363 5.132898 5.589727 3.148864 39 H 4.686703 7.264709 3.374555 7.403918 4.290620 40 H 4.977129 8.498055 2.161357 9.968084 6.266643 41 H 5.762193 9.422130 2.143135 9.827709 5.533407 42 H 1.081279 6.921020 5.115362 8.175722 3.145668 43 H 7.592567 1.080552 9.807611 2.948252 8.455352 44 H 3.131122 8.473475 6.180150 8.485013 1.081269 45 H 9.019481 2.736429 11.338941 2.163181 9.450030 46 H 7.300113 4.031006 8.831048 2.144392 6.966557 47 H 10.741901 5.077025 13.186271 3.407542 10.790438 48 H 9.367824 5.896311 11.124349 3.407547 8.717626 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424367 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429199 32 H 6.807106 6.131718 8.072744 7.510001 8.386003 33 H 5.703791 4.896858 6.796877 6.133187 6.987123 34 H 7.040935 6.451391 8.255405 7.757304 8.577421 35 H 6.207869 4.664884 7.145798 5.849080 6.997475 36 H 7.674471 6.346994 8.729960 7.584143 8.696138 37 H 6.505789 5.547737 7.602122 6.796653 7.734570 38 H 6.919724 5.225780 7.767017 6.298234 7.501587 39 H 8.792646 6.997621 9.675243 8.071286 9.359623 40 H 11.137678 10.219857 12.371575 11.549127 12.566162 41 H 11.208175 9.474973 12.139396 10.552951 11.846592 42 H 9.168313 8.474633 10.278981 9.663530 10.509743 43 H 2.925930 4.318187 4.261151 5.319277 5.301288 44 H 9.617360 8.113504 10.319541 8.928776 10.008049 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872374 1.084810 3.406262 2.156616 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302507 3.269923 0.000000 34 H 9.937607 2.607891 1.781051 0.000000 35 H 8.238944 3.058901 4.231621 4.727256 0.000000 36 H 9.973950 2.502294 4.707787 4.531776 1.776983 37 H 9.043422 2.480501 4.849413 4.872998 1.774873 38 H 8.666321 4.031618 2.575997 3.457050 3.462726 39 H 10.507111 4.290943 4.522607 4.588535 3.514735 40 H 13.922606 4.492899 6.144047 4.650469 6.467542 41 H 12.990143 5.778972 6.599614 6.129392 5.550859 42 H 11.779439 4.885486 3.598454 2.547987 6.810835 43 H 6.636514 5.149125 4.649639 5.350325 5.912330 44 H 10.981504 6.956383 4.760066 5.184858 7.099870 45 H 4.581504 6.841125 5.911942 7.062781 6.674353 46 H 4.600253 5.557907 4.405748 5.942714 3.805759 47 H 2.671529 8.953389 7.688189 9.097328 8.165981 48 H 2.673887 8.037975 6.623077 8.282083 6.066556 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969675 4.804737 0.000000 39 H 3.118173 4.670084 2.432360 0.000000 40 H 4.977646 6.169034 6.054522 4.949560 0.000000 41 H 4.493120 6.262729 4.787556 2.503785 4.296846 42 H 6.390149 7.160933 4.508423 5.347945 4.604134 43 H 6.817052 5.601261 6.642727 8.325665 9.336496 44 H 7.238826 8.323603 3.674288 4.678566 7.084047 45 H 7.987622 6.718200 7.449212 9.299773 11.177801 46 H 5.511967 4.933194 4.312698 5.976729 9.459309 47 H 9.717400 8.516782 8.798551 10.733988 13.276850 48 H 7.828195 7.209779 6.383689 8.044749 11.889730 41 42 43 44 45 41 H 0.000000 42 H 6.216122 0.000000 43 H 10.467251 7.585145 0.000000 44 H 5.802065 4.162224 9.279739 0.000000 45 H 11.648122 9.216712 2.267001 10.098593 0.000000 46 H 8.453425 7.915383 4.784094 7.358596 4.293678 47 H 13.191754 11.096570 4.714172 11.250828 2.456484 48 H 10.495488 10.065983 6.340644 8.890983 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757733 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1739149319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2424. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2859 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2280 79. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000007 -0.000000986 -0.000000706 2 9 0.000000072 -0.000000890 -0.000000323 3 9 0.000000146 0.000000134 -0.000000214 4 8 0.000000019 0.000000401 0.000000098 5 7 0.000000160 -0.000000605 0.000000661 6 7 -0.000000046 -0.000000013 -0.000000246 7 7 -0.000000283 0.000000121 0.000001095 8 7 -0.000000266 -0.000000349 0.000001210 9 7 -0.000000058 0.000001120 0.000000271 10 6 0.000000154 0.000000062 0.000000019 11 6 0.000000218 -0.000000198 -0.000000444 12 6 -0.000000022 -0.000000381 0.000000350 13 6 0.000000132 0.000000043 -0.000000230 14 6 0.000000180 0.000000235 -0.000000971 15 6 0.000000227 -0.000000247 -0.000000521 16 6 -0.000000064 -0.000000511 0.000000132 17 6 -0.000000217 0.000000485 -0.000000274 18 6 -0.000000031 -0.000000326 -0.000000547 19 6 0.000000069 -0.000000397 -0.000000230 20 6 -0.000000035 0.000000496 0.000000023 21 6 -0.000000150 -0.000000643 0.000001148 22 6 0.000000206 -0.000000674 -0.000000491 23 6 -0.000000022 0.000000139 -0.000000523 24 6 0.000000063 0.000000036 -0.000000186 25 6 -0.000000228 -0.000000006 0.000001726 26 6 0.000000042 -0.000000190 -0.000000242 27 6 -0.000000084 0.000000567 -0.000000156 28 6 -0.000000056 -0.000000027 0.000000136 29 6 -0.000000257 0.000000824 0.000000006 30 6 0.000000005 0.000000616 -0.000000040 31 6 0.000000073 0.000000991 0.000000073 32 1 0.000000102 -0.000000450 -0.000000702 33 1 -0.000000071 -0.000000486 0.000000431 34 1 -0.000000036 -0.000000897 0.000000253 35 1 0.000000076 0.000000641 -0.000000750 36 1 0.000000113 0.000000427 -0.000000957 37 1 0.000000149 0.000000242 -0.000001277 38 1 -0.000000154 0.000000413 0.000000584 39 1 -0.000000029 0.000000802 0.000000150 40 1 0.000000068 -0.000000742 -0.000000365 41 1 -0.000000017 0.000000870 0.000000058 42 1 -0.000000185 -0.000001121 0.000001106 43 1 0.000000167 -0.000001044 -0.000000493 44 1 -0.000000275 0.000000214 0.000001834 45 1 0.000000095 -0.000000588 -0.000000447 46 1 0.000000025 0.000000726 -0.000000010 47 1 0.000000095 -0.000000088 -0.000000162 48 1 -0.000000077 0.000001252 0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001834 RMS 0.000000516 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 0.000000062 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 20 74 DE= 8.19D-12 DEPred=-6.84D-12 R=-1.20D+00 Trust test=-1.20D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00145 0.00204 0.00298 0.00367 0.00546 Eigenvalues --- 0.00583 0.00953 0.01234 0.01501 0.01657 Eigenvalues --- 0.01816 0.01952 0.02011 0.02070 0.02080 Eigenvalues --- 0.02136 0.02143 0.02174 0.02175 0.02186 Eigenvalues --- 0.02205 0.02209 0.02211 0.02239 0.02249 Eigenvalues --- 0.02269 0.02276 0.02294 0.02421 0.02467 Eigenvalues --- 0.02519 0.02562 0.02815 0.02915 0.03907 Eigenvalues --- 0.04853 0.04933 0.05284 0.05583 0.05638 Eigenvalues --- 0.05724 0.05857 0.06042 0.06536 0.06610 Eigenvalues --- 0.07137 0.08294 0.08344 0.09412 0.12485 Eigenvalues --- 0.14735 0.15113 0.15507 0.15982 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16015 Eigenvalues --- 0.16049 0.16075 0.16229 0.16880 0.17438 Eigenvalues --- 0.17850 0.18826 0.20877 0.22037 0.22352 Eigenvalues --- 0.22687 0.23164 0.23317 0.24014 0.24214 Eigenvalues --- 0.24556 0.24771 0.24885 0.25008 0.25099 Eigenvalues --- 0.25566 0.25643 0.25857 0.26856 0.27543 Eigenvalues --- 0.28218 0.28798 0.29396 0.31122 0.31584 Eigenvalues --- 0.32201 0.33093 0.34017 0.34467 0.34507 Eigenvalues --- 0.34518 0.34624 0.34806 0.35154 0.35336 Eigenvalues --- 0.35405 0.35431 0.35480 0.35525 0.35555 Eigenvalues --- 0.35621 0.35666 0.35897 0.35963 0.36066 Eigenvalues --- 0.36401 0.41392 0.42188 0.42517 0.42685 Eigenvalues --- 0.43059 0.44695 0.45085 0.45625 0.46468 Eigenvalues --- 0.46748 0.47391 0.47705 0.47761 0.47872 Eigenvalues --- 0.48954 0.49410 0.49936 0.51259 0.52618 Eigenvalues --- 0.53703 0.54011 0.56356 0.57080 0.61342 Eigenvalues --- 0.64266 0.66982 1.26897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.75486627D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45295590D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 -0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90645 -0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94473 -0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93100 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 -0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 -0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 -0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 -0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 -0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 -0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 -0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00640 -0.00000 0.00000 0.00000 0.00000 0.00640 D2 3.12695 -0.00000 0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D4 3.13229 0.00000 0.00000 -0.00001 -0.00001 3.13228 D5 -2.79238 -0.00000 0.00000 0.00000 0.00000 -2.79237 D6 -0.71241 0.00000 0.00000 0.00000 0.00000 -0.71241 D7 1.41114 0.00000 0.00000 0.00000 0.00000 1.41115 D8 3.10118 0.00000 0.00000 0.00000 0.00000 3.10118 D9 0.00207 0.00000 0.00000 0.00000 0.00000 0.00207 D10 -0.99656 -0.00000 0.00000 -0.00000 -0.00000 -0.99656 D11 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-0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.602383D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740242 -1.726708 2.571945 2 9 0 -3.562989 -1.071728 1.753730 3 9 0 -7.004182 -1.083840 -1.411514 4 8 0 -0.860874 0.258432 -1.269399 5 7 0 -2.103452 2.031835 0.710583 6 7 0 1.541896 -1.033026 0.241351 7 7 0 -1.798963 2.729502 -0.403086 8 7 0 -3.482901 3.731118 0.711402 9 7 0 8.620909 0.986205 -1.665603 10 6 0 -1.547674 -0.221126 -0.144931 11 6 0 -0.889167 -1.576760 0.259143 12 6 0 -1.407284 0.798723 1.007983 13 6 0 -3.027265 -0.455958 -0.471873 14 6 0 -0.801480 -2.524470 -0.938153 15 6 0 0.471842 -1.400754 0.874609 16 6 0 -3.961825 -0.867183 0.477992 17 6 0 -3.505981 -0.269881 -1.770082 18 6 0 2.641015 -0.979573 1.066902 19 6 0 -5.299324 -1.084673 0.194699 20 6 0 -4.839755 -0.476114 -2.105842 21 6 0 -3.110430 2.639876 1.357006 22 6 0 2.392182 -1.322861 2.372491 23 6 0 -5.716751 -0.880306 -1.111868 24 6 0 3.933577 -0.568407 0.501218 25 6 0 -2.655859 3.736682 -0.357995 26 6 0 5.117462 -0.612750 1.250839 27 6 0 3.990419 -0.117204 -0.824673 28 6 0 6.322814 -0.213626 0.698898 29 6 0 5.191537 0.283536 -1.386912 30 6 0 6.367423 0.238930 -0.627063 31 6 0 7.609984 0.651005 -1.200518 32 1 0 -1.538709 -2.019638 1.021269 33 1 0 -0.345902 1.022477 1.144175 34 1 0 -1.815383 0.405592 1.939300 35 1 0 -0.137766 -2.106990 -1.696562 36 1 0 -1.789396 -2.680584 -1.379103 37 1 0 -0.406957 -3.493550 -0.621777 38 1 0 -1.036868 1.216804 -1.329803 39 1 0 -2.794833 0.038106 -2.528390 40 1 0 -5.988627 -1.401960 0.967898 41 1 0 -5.200504 -0.328869 -3.117469 42 1 0 -3.527709 2.261433 2.279949 43 1 0 3.074642 -1.355122 3.209629 44 1 0 -2.674818 4.499368 -1.124215 45 1 0 5.104039 -0.970031 2.275497 46 1 0 3.073651 -0.085892 -1.403020 47 1 0 7.234571 -0.252472 1.285415 48 1 0 5.227018 0.633251 -2.413298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429026 0.000000 3 F 8.732544 4.675546 0.000000 4 O 4.610887 4.267326 6.289843 0.000000 5 N 5.067337 3.584761 6.182870 2.934158 0.000000 6 N 2.560373 5.324344 8.704596 3.118258 4.785615 7 N 5.929265 4.713067 6.530912 2.781492 1.348967 8 N 7.147336 4.915302 6.331667 4.781019 2.188708 9 N 9.349953 12.820854 15.763664 9.517922 11.034107 10 C 3.857817 2.896539 5.667627 1.402176 2.473181 11 C 2.833109 3.104541 6.358261 2.388551 3.834090 12 C 3.665467 2.949880 6.381479 2.403528 1.446949 13 C 5.007368 2.370545 4.134372 2.416537 2.905296 14 C 3.915880 4.120998 6.385374 2.803176 5.017307 15 C 1.749067 4.142581 7.824176 3.020894 4.294381 16 C 5.218510 1.352190 3.587912 3.733133 3.451369 17 C 6.245475 3.614342 3.609503 2.743427 3.663152 18 C 2.536987 6.242587 9.959078 4.387959 5.630764 19 C 6.522259 2.333582 2.342320 4.862855 4.493590 20 C 7.387965 4.108672 2.352906 4.131669 4.659335 21 C 5.947336 3.760081 6.057398 4.198783 1.342230 22 C 1.712244 5.992495 10.132497 5.132857 5.850355 23 C 7.481954 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617127 11.115700 5.177403 6.576535 25 C 7.068711 5.329454 6.576872 4.018812 2.086508 26 C 4.705983 8.707111 12.419513 6.546072 7.708911 27 C 4.969021 8.038238 11.052603 4.886096 6.641585 28 C 6.079707 9.978884 13.521093 7.463404 8.720332 29 C 6.287103 9.399049 12.272160 6.053604 7.789282 30 C 6.764803 10.295586 13.459752 7.256807 8.761252 31 C 8.190137 11.684636 14.718289 8.480229 9.995491 32 H 2.772007 2.352179 6.055208 3.300943 4.102425 33 H 3.282720 3.886760 7.436451 2.583467 2.072628 34 H 3.387944 2.295875 6.353739 3.350895 2.058493 35 H 4.374433 4.970758 6.948076 2.510094 5.175725 36 H 4.787455 3.943183 5.453865 3.084154 5.164524 37 H 3.825920 4.633444 7.067798 3.834427 5.931539 38 H 5.200579 4.596395 6.395974 0.976267 2.442346 39 H 6.451723 4.489805 4.497199 2.318145 3.865734 40 H 6.925035 2.571051 2.606560 5.835774 5.191507 41 H 8.343611 5.192482 2.594902 4.753175 5.460644 42 H 5.848584 3.374628 6.074835 4.870512 2.131697 43 H 2.448293 6.801331 11.091044 6.176855 6.673033 44 H 8.005514 6.333130 7.070937 4.614868 3.127565 45 H 4.438825 8.683315 12.657647 7.046673 7.962919 46 H 4.892588 7.414981 10.127127 3.951822 5.979505 47 H 6.782687 10.838718 14.515740 8.504371 9.630533 48 H 7.110078 9.875997 12.391700 6.205757 8.090146 6 7 8 9 10 6 N 0.000000 7 N 5.072796 0.000000 8 N 6.940216 2.254099 0.000000 9 N 7.604354 10.639867 12.636729 0.000000 10 C 3.217738 2.972541 4.483151 10.352302 0.000000 11 C 2.491190 4.450862 5.924995 10.035685 1.560337 12 C 3.555375 2.423311 3.604869 10.380167 1.545644 13 C 4.660356 3.414764 4.374854 11.797659 1.533371 14 C 3.017788 5.374522 7.003101 10.081440 2.547822 15 C 1.296632 4.883449 6.480952 8.863269 2.551358 16 C 5.511301 4.288404 4.629062 12.897877 2.575567 17 C 5.487195 3.711993 4.708109 12.192216 2.545282 18 C 1.375665 5.969213 7.734296 6.862215 4.425934 19 C 6.841574 5.211315 5.172834 14.195849 3.864705 20 C 6.822384 4.735163 5.242014 13.547016 3.840311 21 C 6.031503 2.196793 1.321494 12.226819 3.589339 22 C 2.312736 6.456870 7.925813 7.773997 4.803509 23 C 7.385288 5.374212 5.438716 14.469242 4.330207 24 C 2.450212 6.675027 8.575211 5.392867 5.530120 25 C 6.382043 1.323146 1.351902 11.680773 4.115545 26 C 3.739033 7.857675 9.650203 4.830780 6.820966 27 C 2.823191 6.465170 8.545152 4.833850 5.580620 28 C 4.872160 8.708596 10.569447 3.508803 7.915598 29 C 4.207667 7.471129 9.567373 3.511695 6.871257 30 C 5.065346 8.540666 10.536401 2.591367 7.943102 31 C 6.460390 9.668729 11.670245 1.162168 9.259458 32 H 3.327431 4.964962 6.078412 10.930334 2.143536 33 H 2.933251 2.723847 4.167108 9.396801 2.156988 34 H 4.027899 3.299636 3.917585 11.056610 2.192821 35 H 2.780318 5.274875 7.146447 9.288875 2.819907 36 H 4.054358 5.497429 6.953279 11.040918 2.762343 37 H 3.255333 6.380587 7.964586 10.132134 3.498196 38 H 3.765671 1.930764 4.058494 9.666364 1.931964 39 H 5.256044 3.571034 4.960647 11.487491 2.702495 40 H 7.574481 6.041677 5.717774 15.035864 4.728089 41 H 7.565544 5.319022 5.838999 13.959541 4.710706 42 H 6.380457 3.225884 2.149958 12.836763 3.995458 43 H 3.356149 7.313541 8.666737 7.746663 5.822785 44 H 7.088923 2.102278 2.147719 11.841827 4.951012 45 H 4.102510 8.277246 9.913765 5.632717 7.117908 46 H 2.438707 5.715652 7.875831 5.656007 4.791421 47 H 5.840025 9.661674 11.448262 3.487802 8.898017 48 H 4.837744 7.602607 9.758239 3.493153 7.195269 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529497 3.898468 3.074130 0.000000 15 C 1.504035 2.895964 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839250 4.483236 17 C 3.559973 3.641990 1.396117 3.617955 4.908802 18 C 3.670325 4.422050 5.896727 4.272905 2.218035 19 C 4.437994 4.399612 2.449868 4.856642 5.819669 20 C 4.734102 4.806555 2.440365 4.676208 6.160447 21 C 4.890740 2.532265 3.596652 6.104873 5.421446 22 C 3.911260 4.560586 6.181612 4.754335 2.436683 23 C 5.066586 5.087673 2.796963 5.185879 6.520402 24 C 4.932974 5.536303 7.029428 5.321535 3.579920 25 C 5.633359 3.472238 4.210599 6.555709 6.139631 26 C 6.163794 6.680086 8.326397 6.593954 4.726974 27 C 5.207237 5.773452 7.034708 5.363777 4.112839 28 C 7.352835 7.802231 9.426208 7.666518 5.972773 29 C 6.568498 7.038848 8.302581 6.633441 5.497893 30 C 7.532608 7.964472 9.421630 7.689364 6.300909 31 C 8.906689 9.284956 10.719484 8.994731 7.711610 32 H 1.094934 2.821455 2.624950 2.153531 2.108754 33 H 2.799009 1.093227 3.462237 4.138172 2.571657 34 H 2.758718 1.090160 2.832787 4.230012 3.102878 35 H 2.161141 4.167662 3.546120 1.090867 2.735198 36 H 2.170873 4.236716 2.702655 1.093063 3.439531 37 H 2.163939 4.698977 4.014405 1.093096 2.718686 38 H 3.217230 2.403590 2.737856 3.769075 3.739953 39 H 3.742953 3.874243 2.127765 3.615122 4.931722 40 H 5.151445 5.082649 3.426008 5.639110 6.461143 41 H 5.616616 5.716584 3.426120 5.377871 7.018627 42 H 5.077134 2.872911 3.899639 6.379136 5.602054 43 H 4.946339 5.438194 7.182981 5.796188 3.496994 44 H 6.482404 4.455074 5.010492 7.271748 6.979127 45 H 6.352347 6.865305 8.598280 6.900650 4.858524 46 H 4.548560 5.164713 6.182649 4.602108 3.699441 47 H 8.294703 8.709974 10.413200 8.642010 6.871813 48 H 7.030918 7.466359 8.549193 6.963479 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630002 6.807180 0.000000 19 C 1.384363 2.782145 7.988790 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714432 4.289736 6.801742 4.473755 4.969032 22 C 6.646064 7.284093 1.372708 7.997423 8.548295 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901087 7.784275 1.469617 9.252402 9.152957 25 C 4.857982 4.332349 7.233966 5.526196 5.056879 26 C 9.115671 9.143702 2.510216 10.480819 10.508669 27 C 8.093058 7.557323 2.478433 9.395448 8.929848 28 C 10.307751 10.134310 3.778591 11.665635 11.512533 29 C 9.412017 8.723527 3.757900 10.697274 10.085671 30 C 10.446913 9.952361 4.270877 11.770310 11.326911 31 C 11.791057 11.168576 5.700055 13.099978 12.533395 32 H 2.737662 3.837115 4.307424 3.962273 4.801894 33 H 4.133946 4.488784 3.596644 5.466075 5.744832 34 H 2.891814 4.132058 4.747551 4.171615 5.127124 35 H 4.570473 3.837348 4.077919 5.591393 4.993592 36 H 3.384770 2.985132 5.338999 4.164538 3.833083 37 H 4.554600 4.616773 4.296725 5.514035 5.563907 38 H 4.020758 2.915578 4.908674 5.078330 4.234402 39 H 3.349589 1.084259 6.596228 3.866306 2.150506 40 H 2.152655 3.865446 8.640540 1.083350 3.409542 41 H 3.840761 2.165719 8.911890 3.398744 1.084071 42 H 3.636447 4.776063 7.073101 4.322420 5.333928 43 H 7.563847 8.323453 2.218187 8.904283 9.574161 44 H 5.746592 4.884027 7.942157 6.309444 5.514161 45 H 9.242915 9.538835 2.743590 10.610034 10.877459 46 H 7.324379 6.592431 2.662020 8.582364 7.954132 47 H 11.242290 11.166729 4.655877 12.608757 12.543524 48 H 9.749138 8.803105 4.626057 10.979836 10.132381 21 22 23 24 25 21 C 0.000000 22 C 6.856620 0.000000 23 C 5.027915 8.836935 0.000000 24 C 7.787393 2.539047 9.789186 0.000000 25 C 2.085868 7.650964 5.590525 7.917872 0.000000 26 C 8.848110 3.031420 11.092075 1.401956 9.051542 27 C 7.923590 3.772244 9.741353 1.401714 7.696963 28 C 9.877332 4.413750 12.193214 2.423510 9.866029 29 C 9.055611 4.954797 10.973647 2.423491 8.635075 30 C 9.976511 5.219105 12.145575 2.801503 9.681234 31 C 11.199277 6.624801 13.414717 4.230702 10.752617 32 H 4.928904 4.214641 4.827462 5.685282 6.023754 33 H 3.209968 3.808736 6.128322 4.610667 3.867729 34 H 2.647308 4.569334 5.117014 6.005605 4.132810 35 H 6.379165 4.855172 5.742098 4.875788 6.502388 36 H 6.126885 5.779573 4.328572 6.383519 6.555511 37 H 6.988796 4.638180 5.938278 5.353299 7.576503 38 H 3.680182 5.649360 5.132901 5.589717 3.148862 39 H 4.686695 7.264708 3.374555 7.403910 4.290617 40 H 4.977134 8.498065 2.161358 9.968086 6.266656 41 H 5.762186 9.422131 2.143135 9.827701 5.533410 42 H 1.081279 6.921043 5.115355 8.175736 3.145668 43 H 7.592584 1.080552 9.807618 2.948251 8.455356 44 H 3.131122 8.473476 6.180162 8.485002 1.081269 45 H 9.019565 2.736433 11.338950 2.163180 9.450103 46 H 7.300028 4.031002 8.831027 2.144392 6.966450 47 H 10.741967 5.077027 13.186277 3.407542 10.790494 48 H 9.367752 5.896308 11.124328 3.407547 8.717529 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807102 6.131722 8.072741 7.510004 8.386003 33 H 5.703831 4.896827 6.796911 6.133162 6.987129 34 H 7.040975 6.451372 8.255440 7.757288 8.577430 35 H 6.207846 4.664907 7.145779 5.849100 6.997475 36 H 7.674452 6.347013 8.729944 7.584161 8.696138 37 H 6.505759 5.547774 7.602098 6.796686 7.734575 38 H 6.919737 5.225739 7.767025 6.298197 7.501573 39 H 8.792644 6.997601 9.675238 8.071265 9.359610 40 H 11.137689 10.219848 12.371584 11.549118 12.566161 41 H 11.208172 9.474956 12.139390 10.552933 11.846580 42 H 9.168368 8.474600 10.279029 9.663499 10.509751 43 H 2.925934 4.318181 4.261152 5.319271 5.301285 44 H 9.617393 8.113436 10.319566 8.928706 10.008028 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302511 3.269916 0.000000 34 H 9.937616 2.607886 1.781051 0.000000 35 H 8.238945 3.058901 4.231627 4.727257 0.000000 36 H 9.973951 2.502295 4.707787 4.531772 1.776983 37 H 9.043429 2.480501 4.849414 4.872997 1.774874 38 H 8.666307 4.031617 2.575998 3.457049 3.462730 39 H 10.507097 4.290948 4.522607 4.588531 3.514737 40 H 13.922604 4.492900 6.144047 4.650466 6.467534 41 H 12.990129 5.778978 6.599614 6.129387 5.550856 42 H 11.779445 4.885485 3.598456 2.547989 6.810835 43 H 6.636510 5.149127 4.649645 5.350345 5.912325 44 H 10.981478 6.956384 4.760065 5.184858 7.099871 45 H 4.581506 6.841115 5.912008 7.062844 6.674313 46 H 4.600254 5.557914 4.405681 5.942669 3.805812 47 H 2.671529 8.953384 7.688239 9.097378 8.165953 48 H 2.673887 8.037980 6.623032 8.282050 6.066592 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969680 4.804740 0.000000 39 H 3.118179 4.670088 2.432361 0.000000 40 H 4.977634 6.169025 6.054525 4.949560 0.000000 41 H 4.493121 6.262729 4.787559 2.503785 4.296846 42 H 6.390143 7.160932 4.508420 5.347935 4.604134 43 H 6.817050 5.601257 6.642722 8.325664 9.336509 44 H 7.238829 8.323604 3.674286 4.678565 7.084063 45 H 7.987586 6.718141 7.449240 9.299776 11.177819 46 H 5.512007 4.933265 4.312626 5.976699 9.459290 47 H 9.717374 8.516743 8.798571 10.733988 13.276864 48 H 7.828226 7.209834 6.383633 8.044721 11.889713 41 42 43 44 45 41 H 0.000000 42 H 6.216110 0.000000 43 H 10.467254 7.585170 0.000000 44 H 5.802071 4.162224 9.279738 0.000000 45 H 11.648123 9.216803 2.267014 10.098663 0.000000 46 H 8.453402 7.915310 4.784086 7.358480 4.293677 47 H 13.191752 11.096643 4.714176 11.250880 2.456485 48 H 10.495464 10.065922 6.340636 8.890872 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757727 0.0628114 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1737672995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= 0.000001 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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 16. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3648 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 16. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3495 3070. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000147 -0.000000873 -0.000000553 2 9 0.000000076 -0.000000887 -0.000000302 3 9 0.000000062 0.000000124 -0.000000257 4 8 -0.000000068 0.000000422 0.000000223 5 7 -0.000000114 -0.000000266 0.000000829 6 7 0.000000068 0.000000021 -0.000000404 7 7 -0.000000066 0.000000080 0.000001196 8 7 -0.000000133 -0.000000452 0.000001780 9 7 -0.000000079 0.000001141 0.000000266 10 6 -0.000000073 -0.000000064 -0.000000122 11 6 0.000000021 -0.000000150 -0.000000595 12 6 -0.000000063 -0.000000484 0.000000453 13 6 -0.000000012 -0.000000018 -0.000000039 14 6 0.000000118 0.000000334 -0.000000912 15 6 0.000000091 -0.000000439 -0.000000531 16 6 0.000000034 -0.000000391 -0.000000387 17 6 0.000000047 0.000000437 0.000000083 18 6 0.000000088 -0.000000218 -0.000000368 19 6 0.000000154 -0.000000385 -0.000000255 20 6 0.000000033 0.000000534 -0.000000079 21 6 -0.000000290 -0.000000757 0.000001095 22 6 0.000000119 -0.000000848 -0.000000534 23 6 -0.000000068 0.000000068 -0.000000139 24 6 0.000000035 0.000000053 -0.000000225 25 6 -0.000000283 -0.000000202 0.000001298 26 6 0.000000050 -0.000000194 -0.000000274 27 6 0.000000055 0.000000565 -0.000000117 28 6 0.000000065 0.000000158 -0.000000220 29 6 0.000000010 0.000000801 0.000000069 30 6 -0.000000047 0.000000613 0.000000012 31 6 -0.000000197 0.000000844 0.000000243 32 1 0.000000139 -0.000000467 -0.000000721 33 1 -0.000000042 -0.000000453 0.000000429 34 1 0.000000033 -0.000000811 0.000000211 35 1 0.000000090 0.000000628 -0.000000759 36 1 0.000000146 0.000000417 -0.000000940 37 1 0.000000198 0.000000207 -0.000001285 38 1 -0.000000110 0.000000443 0.000000466 39 1 -0.000000049 0.000000801 0.000000084 40 1 0.000000081 -0.000000716 -0.000000416 41 1 -0.000000051 0.000000889 -0.000000040 42 1 -0.000000039 -0.000001060 0.000000884 43 1 0.000000115 -0.000001049 -0.000000517 44 1 -0.000000286 0.000000303 0.000001776 45 1 0.000000089 -0.000000544 -0.000000400 46 1 -0.000000019 0.000000696 -0.000000047 47 1 0.000000007 -0.000000056 -0.000000172 48 1 -0.000000082 0.000001204 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001780 RMS 0.000000510 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 0.000000041 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 20 75 DE= 5.91D-12 DEPred=-1.60D-11 R=-3.69D-01 Trust test=-3.69D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00177 0.00210 0.00302 0.00376 0.00546 Eigenvalues --- 0.00575 0.00957 0.01254 0.01501 0.01668 Eigenvalues --- 0.01814 0.01959 0.02017 0.02067 0.02080 Eigenvalues --- 0.02136 0.02144 0.02175 0.02175 0.02186 Eigenvalues --- 0.02206 0.02211 0.02213 0.02239 0.02249 Eigenvalues --- 0.02269 0.02276 0.02294 0.02420 0.02468 Eigenvalues --- 0.02518 0.02561 0.02812 0.02907 0.03911 Eigenvalues --- 0.04865 0.04932 0.05329 0.05586 0.05638 Eigenvalues --- 0.05722 0.05868 0.06032 0.06545 0.06610 Eigenvalues --- 0.07148 0.08285 0.08323 0.09412 0.12515 Eigenvalues --- 0.14739 0.15044 0.15385 0.15983 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16015 Eigenvalues --- 0.16036 0.16064 0.16212 0.16861 0.17321 Eigenvalues --- 0.17857 0.18823 0.20966 0.22036 0.22331 Eigenvalues --- 0.22676 0.23126 0.23299 0.24022 0.24215 Eigenvalues --- 0.24542 0.24758 0.24858 0.25005 0.25103 Eigenvalues --- 0.25469 0.25623 0.25852 0.26840 0.27533 Eigenvalues --- 0.28209 0.28830 0.29414 0.31117 0.31660 Eigenvalues --- 0.32160 0.33080 0.34003 0.34459 0.34505 Eigenvalues --- 0.34514 0.34614 0.34807 0.35170 0.35332 Eigenvalues --- 0.35406 0.35433 0.35474 0.35520 0.35559 Eigenvalues --- 0.35620 0.35672 0.35887 0.35962 0.36064 Eigenvalues --- 0.36373 0.41348 0.42189 0.42519 0.42599 Eigenvalues --- 0.43065 0.44567 0.45154 0.45627 0.46430 Eigenvalues --- 0.46738 0.47137 0.47570 0.47737 0.47805 Eigenvalues --- 0.48890 0.49299 0.49942 0.51329 0.52613 Eigenvalues --- 0.53723 0.54031 0.56367 0.57077 0.61377 Eigenvalues --- 0.64188 0.66939 1.26896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.88843925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76769119D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.291193D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726688 2.571942 2 9 0 -3.562990 -1.071739 1.753723 3 9 0 -7.004178 -1.083843 -1.411527 4 8 0 -0.860875 0.258452 -1.269392 5 7 0 -2.103465 2.031833 0.710603 6 7 0 1.541900 -1.033025 0.241345 7 7 0 -1.798981 2.729511 -0.403061 8 7 0 -3.482925 3.731106 0.711435 9 7 0 8.620924 0.986161 -1.665614 10 6 0 -1.547675 -0.221118 -0.144929 11 6 0 -0.889163 -1.576753 0.259134 12 6 0 -1.407289 0.798723 1.007994 13 6 0 -3.027264 -0.455952 -0.471874 14 6 0 -0.801473 -2.524452 -0.938170 15 6 0 0.471844 -1.400747 0.874602 16 6 0 -3.961824 -0.867187 0.477985 17 6 0 -3.505979 -0.269869 -1.770084 18 6 0 2.641017 -0.979566 1.066899 19 6 0 -5.299323 -1.084680 0.194689 20 6 0 -4.839751 -0.476105 -2.105846 21 6 0 -3.110447 2.639862 1.357031 22 6 0 2.392180 -1.322845 2.372490 23 6 0 -5.716748 -0.880306 -1.111877 24 6 0 3.933582 -0.568408 0.501215 25 6 0 -2.655884 3.736683 -0.357963 26 6 0 5.117456 -0.612696 1.250856 27 6 0 3.990438 -0.117268 -0.824696 28 6 0 6.322811 -0.213583 0.698912 29 6 0 5.191559 0.283460 -1.386939 30 6 0 6.367434 0.238907 -0.627070 31 6 0 7.609997 0.650970 -1.200527 32 1 0 -1.538704 -2.019640 1.021256 33 1 0 -0.345909 1.022481 1.144185 34 1 0 -1.815385 0.405584 1.939309 35 1 0 -0.137764 -2.106962 -1.696577 36 1 0 -1.789388 -2.680569 -1.379119 37 1 0 -0.406942 -3.493533 -0.621804 38 1 0 -1.036876 1.216822 -1.329791 39 1 0 -2.794831 0.038126 -2.528388 40 1 0 -5.988626 -1.401975 0.967885 41 1 0 -5.200499 -0.328855 -3.117473 42 1 0 -3.527722 2.261409 2.279971 43 1 0 3.074637 -1.355106 3.209630 44 1 0 -2.674849 4.499375 -1.124177 45 1 0 5.104024 -0.969922 2.275533 46 1 0 3.073677 -0.085995 -1.403058 47 1 0 7.234560 -0.252387 1.285446 48 1 0 5.227050 0.633126 -2.413340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429020 0.000000 3 F 8.732540 4.675546 0.000000 4 O 4.610878 4.267325 6.289843 0.000000 5 N 5.067318 3.584756 6.182868 2.934159 0.000000 6 N 2.560374 5.324349 8.704598 3.118264 4.785629 7 N 5.929248 4.713061 6.530907 2.781493 1.348967 8 N 7.147315 4.915293 6.331660 4.781020 2.188708 9 N 9.349954 12.820866 15.763670 9.517934 11.034145 10 C 3.857808 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358260 2.388550 3.834090 12 C 3.665449 2.949879 6.381480 2.403528 1.446949 13 C 5.007361 2.370545 4.134373 2.416537 2.905294 14 C 3.915889 4.121000 6.385372 2.803176 5.017307 15 C 1.749068 4.142583 7.824176 3.020893 4.294382 16 C 5.218505 1.352190 3.587912 3.733132 3.451366 17 C 6.245468 3.614341 3.609503 2.743427 3.663152 18 C 2.536987 6.242590 9.959079 4.387960 5.630770 19 C 6.522255 2.333582 2.342320 4.862855 4.493588 20 C 7.387960 4.108671 2.352906 4.131669 4.659335 21 C 5.947315 3.760073 6.057395 4.198783 1.342230 22 C 1.712244 5.992493 10.132494 5.132852 5.850346 23 C 7.481949 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617133 11.115702 5.177409 6.576551 25 C 7.068693 5.329445 6.576863 4.018812 2.086508 26 C 4.705983 8.707109 12.419512 6.546067 7.708898 27 C 4.969022 8.038255 11.052611 4.886119 6.641643 28 C 6.079708 9.978884 13.521092 7.463403 8.720330 29 C 6.287105 9.399066 12.272168 6.053627 7.789342 30 C 6.764804 10.295596 13.459756 7.256818 8.761282 31 C 8.190138 11.684647 14.718295 8.480241 9.995526 32 H 2.772008 2.352182 6.055208 3.300943 4.102425 33 H 3.282703 3.886761 7.436452 2.583464 2.072628 34 H 3.387923 2.295877 6.353744 3.350894 2.058493 35 H 4.374443 4.970758 6.948070 2.510092 5.175724 36 H 4.787462 3.943184 5.453862 3.084157 5.164525 37 H 3.825935 4.633449 7.067800 3.834425 5.931540 38 H 5.200569 4.596394 6.395970 0.976267 2.442348 39 H 6.451717 4.489805 4.497198 2.318146 3.865737 40 H 6.925031 2.571051 2.606560 5.835774 5.191503 41 H 8.343606 5.192482 2.594902 4.753175 5.460644 42 H 5.848560 3.374620 6.074834 4.870512 2.131696 43 H 2.448292 6.801327 11.091041 6.176848 6.673022 44 H 8.005497 6.333121 7.070925 4.614869 3.127565 45 H 4.438826 8.683305 12.657643 7.046659 7.962878 46 H 4.892590 7.415006 10.127138 3.951862 5.979595 47 H 6.782687 10.838713 14.515737 8.504364 9.630514 48 H 7.110080 9.876021 12.391712 6.205790 8.090231 6 7 8 9 10 6 N 0.000000 7 N 5.072812 0.000000 8 N 6.940231 2.254099 0.000000 9 N 7.604353 10.639912 12.636782 0.000000 10 C 3.217744 2.972540 4.483150 10.352315 0.000000 11 C 2.491190 4.450863 5.924994 10.035684 1.560337 12 C 3.555386 2.423311 3.604869 10.380192 1.545644 13 C 4.660360 3.414761 4.374850 11.797669 1.533370 14 C 3.017782 5.374522 7.003099 10.081426 2.547822 15 C 1.296631 4.883452 6.480953 8.863269 2.551358 16 C 5.511305 4.288399 4.629055 12.897886 2.575567 17 C 5.487197 3.711990 4.708107 12.192223 2.545281 18 C 1.375665 5.969222 7.734304 6.862216 4.425936 19 C 6.841577 5.211310 5.172826 14.195858 3.864704 20 C 6.822385 4.735159 5.242011 13.547022 3.840310 21 C 6.031517 2.196793 1.321494 12.226863 3.589338 22 C 2.312736 6.456864 7.925805 7.773998 4.803505 23 C 7.385290 5.374207 5.438709 14.469249 4.330206 24 C 2.450213 6.675047 8.575231 5.392867 5.530125 25 C 6.382059 1.323146 1.351902 11.680828 4.115544 26 C 3.739036 7.857664 9.650189 4.830780 6.820962 27 C 2.823188 6.465237 8.545223 4.833850 5.580642 28 C 4.872162 8.708596 10.569447 3.508802 7.915597 29 C 4.207665 7.471199 9.567450 3.511694 6.871278 30 C 5.065346 8.540703 10.536443 2.591367 7.943112 31 C 6.460390 9.668772 11.670294 1.162167 9.259470 32 H 3.327430 4.964962 6.078410 10.930332 2.143537 33 H 2.933266 2.723846 4.167109 9.396828 2.156988 34 H 4.027907 3.299636 3.917584 11.056631 2.192823 35 H 2.780315 5.274874 7.146444 9.288863 2.819906 36 H 4.054354 5.497431 6.953278 11.040906 2.762345 37 H 3.255320 6.380587 7.964585 10.132105 3.498197 38 H 3.765683 1.930767 4.058496 9.666389 1.931965 39 H 5.256046 3.571034 4.960648 11.487498 2.702495 40 H 7.574484 6.041671 5.717764 15.035873 4.728089 41 H 7.565545 5.319019 5.838997 13.959545 4.710706 42 H 6.380467 3.225883 2.149958 12.836803 3.995456 43 H 3.356148 7.313533 8.666727 7.746666 5.822780 44 H 7.088941 2.102278 2.147719 11.841889 4.951010 45 H 4.102515 8.277206 9.913716 5.632716 7.117896 46 H 2.438702 5.715756 7.875937 5.656006 4.791455 47 H 5.840027 9.661657 11.448239 3.487802 8.898011 48 H 4.837741 7.602707 9.758349 3.493152 7.195298 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074129 0.000000 15 C 1.504035 2.895964 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839250 4.483236 17 C 3.559971 3.641991 1.396117 3.617952 4.908801 18 C 3.670325 4.422054 5.896728 4.272904 2.218035 19 C 4.437994 4.399613 2.449868 4.856641 5.819669 20 C 4.734100 4.806556 2.440365 4.676205 6.160445 21 C 4.890739 2.532265 3.596649 6.104871 5.421446 22 C 3.911260 4.560578 6.181608 4.754339 2.436683 23 C 5.066585 5.087674 2.796963 5.185877 6.520401 24 C 4.932974 5.536314 7.029433 5.321530 3.579920 25 C 5.633358 3.472238 4.210593 6.555707 6.139633 26 C 6.163797 6.680074 8.326394 6.593964 4.726975 27 C 5.207235 5.773496 7.034723 5.363750 4.112838 28 C 7.352837 7.802227 9.426208 7.666523 5.972775 29 C 6.568495 7.038891 8.302597 6.633414 5.497892 30 C 7.532608 7.964493 9.421638 7.689353 6.300909 31 C 8.906688 9.284980 10.719493 8.994718 7.711610 32 H 1.094934 2.821456 2.624951 2.153531 2.108754 33 H 2.799011 1.093227 3.462237 4.138173 2.571659 34 H 2.758719 1.090160 2.832790 4.230013 3.102878 35 H 2.161141 4.167661 3.546116 1.090867 2.735200 36 H 2.170873 4.236718 2.702656 1.093063 3.439531 37 H 2.163939 4.698978 4.014407 1.093096 2.718684 38 H 3.217230 2.403591 2.737854 3.769074 3.739954 39 H 3.742951 3.874245 2.127766 3.615118 4.931720 40 H 5.151446 5.082649 3.426008 5.639110 6.461144 41 H 5.616614 5.716585 3.426120 5.377867 7.018625 42 H 5.077132 2.872910 3.899636 6.379133 5.602052 43 H 4.946339 5.438184 7.182976 5.796192 3.496994 44 H 6.482404 4.455074 5.010485 7.271746 6.979129 45 H 6.352354 6.865272 8.598270 6.900676 4.858529 46 H 4.548555 5.164781 6.182674 4.602062 3.699438 47 H 8.294705 8.709958 10.413195 8.642023 6.871815 48 H 7.030914 7.466418 8.549215 6.963441 6.128554 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630004 6.807180 0.000000 19 C 1.384363 2.782145 7.988791 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714426 4.289735 6.801748 4.473749 4.969030 22 C 6.646062 7.284089 1.372708 7.997421 8.548292 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901091 7.784278 1.469617 9.252406 9.152959 25 C 4.857974 4.332344 7.233975 5.526186 5.056872 26 C 9.115669 9.143699 2.510216 10.480817 10.508667 27 C 8.093073 7.557335 2.478433 9.395461 8.929857 28 C 10.307751 10.134309 3.778591 11.665635 11.512532 29 C 9.412032 8.723539 3.757901 10.697287 10.085680 30 C 10.446921 9.952367 4.270877 11.770317 11.326915 31 C 11.791066 11.168583 5.700055 13.099986 12.533401 32 H 2.737663 3.837114 4.307425 3.962273 4.801893 33 H 4.133947 4.488784 3.596650 5.466076 5.744832 34 H 2.891818 4.132062 4.747552 4.171619 5.127128 35 H 4.570471 3.837341 4.077921 5.591390 4.993584 36 H 3.384770 2.985132 5.338999 4.164537 3.833081 37 H 4.554604 4.616772 4.296719 5.514038 5.563906 38 H 4.020756 2.915575 4.908680 5.078327 4.234398 39 H 3.349589 1.084259 6.596228 3.866306 2.150505 40 H 2.152655 3.865446 8.640542 1.083350 3.409542 41 H 3.840760 2.165719 8.911889 3.398743 1.084071 42 H 3.636442 4.776063 7.073104 4.322416 5.333929 43 H 7.563844 8.323448 2.218187 8.904280 9.574156 44 H 5.746583 4.884021 7.942169 6.309433 5.514152 45 H 9.242907 9.538828 2.743591 10.610028 10.877454 46 H 7.324402 6.592449 2.662020 8.582383 7.954146 47 H 11.242285 11.166724 4.655877 12.608754 12.543520 48 H 9.749159 8.803122 4.626057 10.979854 10.132395 21 22 23 24 25 21 C 0.000000 22 C 6.856611 0.000000 23 C 5.027912 8.836932 0.000000 24 C 7.787410 2.539048 9.789189 0.000000 25 C 2.085868 7.650957 5.590516 7.917895 0.000000 26 C 8.848096 3.031419 11.092074 1.401956 9.051531 27 C 7.923652 3.772247 9.741363 1.401714 7.697037 28 C 9.877329 4.413750 12.193214 2.423510 9.866031 29 C 9.055677 4.954800 10.973658 2.423491 8.635155 30 C 9.976546 5.219107 12.145581 2.801503 9.681277 31 C 11.199318 6.624803 13.414723 4.230702 10.752668 32 H 4.928902 4.214642 4.827462 5.685282 6.023752 33 H 3.209969 3.808729 6.128322 4.610680 3.867729 34 H 2.647307 4.569323 5.117019 6.005613 4.132810 35 H 6.379162 4.855178 5.742092 4.875786 6.502385 36 H 6.126884 5.779576 4.328570 6.383515 6.555510 37 H 6.988795 4.638185 5.938280 5.353286 7.576501 38 H 3.680184 5.649356 5.132898 5.589730 3.148863 39 H 4.686696 7.264704 3.374555 7.403912 4.290615 40 H 4.977127 8.498063 2.161358 9.968090 6.266645 41 H 5.762185 9.422127 2.143135 9.827702 5.533404 42 H 1.081279 6.921032 5.115354 8.175750 3.145668 43 H 7.592572 1.080552 9.807615 2.948252 8.455348 44 H 3.131122 8.473471 6.180152 8.485027 1.081269 45 H 9.019519 2.736431 11.338945 2.163181 9.450058 46 H 7.300122 4.031005 8.831041 2.144392 6.966561 47 H 10.741946 5.077026 13.186274 3.407542 10.790475 48 H 9.367846 5.896310 11.124342 3.407547 8.717643 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424367 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807105 6.131718 8.072743 7.510001 8.386002 33 H 5.703818 4.896879 6.796907 6.133211 6.987152 34 H 7.040962 6.451409 8.255434 7.757325 8.577447 35 H 6.207860 4.664880 7.145787 5.849074 6.997466 36 H 7.674462 6.346991 8.729949 7.584138 8.696129 37 H 6.505770 5.547727 7.602101 6.796640 7.734552 38 H 6.919731 5.225782 7.767026 6.298240 7.501595 39 H 8.792641 6.997613 9.675238 8.071277 9.359616 40 H 11.137687 10.219860 12.371584 11.549130 12.566168 41 H 11.208170 9.474963 12.139389 10.552940 11.846583 42 H 9.168351 8.474656 10.279024 9.663558 10.509782 43 H 2.925932 4.318185 4.261152 5.319276 5.301288 44 H 9.617384 8.113515 10.319570 8.928794 10.008076 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406262 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302537 3.269920 0.000000 34 H 9.937636 2.607889 1.781051 0.000000 35 H 8.238935 3.058901 4.231627 4.727257 0.000000 36 H 9.973941 2.502293 4.707789 4.531774 1.776983 37 H 9.043402 2.480502 4.849415 4.872999 1.774873 38 H 8.666332 4.031618 2.575998 3.457051 3.462726 39 H 10.507104 4.290947 4.522607 4.588535 3.514729 40 H 13.922612 4.492901 6.144048 4.650470 6.467531 41 H 12.990133 5.778977 6.599613 6.129392 5.550847 42 H 11.779481 4.885482 3.598456 2.547987 6.810831 43 H 6.636514 5.149127 4.649636 5.350332 5.912332 44 H 10.981535 6.956383 4.760066 5.184858 7.099868 45 H 4.581505 6.841122 5.911969 7.062809 6.674343 46 H 4.600254 5.557908 4.405762 5.942726 3.805760 47 H 2.671529 8.953387 7.688221 9.097360 8.165970 48 H 2.673887 8.037975 6.623100 8.282102 6.066551 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969681 4.804738 0.000000 39 H 3.118179 4.670085 2.432358 0.000000 40 H 4.977633 6.169029 6.054523 4.949560 0.000000 41 H 4.493119 6.262727 4.787555 2.503784 4.296846 42 H 6.390140 7.160930 4.508421 5.347937 4.604128 43 H 6.817053 5.601263 6.642718 8.325659 9.336506 44 H 7.238828 8.323602 3.674287 4.678563 7.084050 45 H 7.987611 6.718178 7.449219 9.299770 11.177812 46 H 5.511968 4.933191 4.312696 5.976718 9.459308 47 H 9.717387 8.516758 8.798562 10.733984 13.276861 48 H 7.828192 7.209769 6.383693 8.044739 11.889731 41 42 43 44 45 41 H 0.000000 42 H 6.216112 0.000000 43 H 10.467249 7.585156 0.000000 44 H 5.802063 4.162224 9.279732 0.000000 45 H 11.648119 9.216754 2.267005 10.098619 0.000000 46 H 8.453413 7.915395 4.784092 7.358597 4.293678 47 H 13.191749 11.096619 4.714173 11.250863 2.456484 48 H 10.495475 10.066007 6.340642 8.890997 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757734 0.0628112 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735660898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3549. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 368 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3005. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2339 1763. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000086 -0.000001003 -0.000000816 2 9 0.000000045 -0.000000852 -0.000000467 3 9 0.000000075 0.000000127 -0.000000213 4 8 -0.000000008 0.000000382 0.000000019 5 7 -0.000000053 -0.000000571 0.000000922 6 7 0.000000265 0.000000127 -0.000000457 7 7 -0.000000168 -0.000000046 0.000000939 8 7 -0.000000259 -0.000000543 0.000001210 9 7 -0.000000023 0.000001142 0.000000260 10 6 0.000000083 -0.000000041 0.000000087 11 6 0.000000012 -0.000000052 -0.000000459 12 6 -0.000000102 -0.000000331 0.000000348 13 6 -0.000000032 0.000000008 -0.000000324 14 6 0.000000172 0.000000124 -0.000001009 15 6 0.000000036 -0.000000427 -0.000000206 16 6 -0.000000139 -0.000000536 0.000000107 17 6 -0.000000010 0.000000469 -0.000000013 18 6 -0.000000131 -0.000000416 -0.000000399 19 6 0.000000330 -0.000000355 -0.000000108 20 6 -0.000000124 0.000000484 -0.000000001 21 6 0.000000011 -0.000000725 0.000001186 22 6 0.000000238 -0.000000668 -0.000000438 23 6 -0.000000024 0.000000133 -0.000000488 24 6 0.000000081 0.000000049 -0.000000181 25 6 -0.000000339 0.000000254 0.000001837 26 6 0.000000163 -0.000000220 -0.000000232 27 6 -0.000000063 0.000000640 -0.000000238 28 6 -0.000000049 0.000000002 0.000000107 29 6 -0.000000142 0.000000822 0.000000064 30 6 0.000000063 0.000000638 -0.000000077 31 6 -0.000000144 0.000000917 0.000000166 32 1 0.000000157 -0.000000417 -0.000000734 33 1 -0.000000049 -0.000000458 0.000000447 34 1 -0.000000001 -0.000000894 0.000000174 35 1 0.000000108 0.000000679 -0.000000767 36 1 0.000000125 0.000000448 -0.000000937 37 1 0.000000144 0.000000239 -0.000001254 38 1 -0.000000118 0.000000471 0.000000586 39 1 -0.000000002 0.000000796 0.000000122 40 1 0.000000050 -0.000000735 -0.000000410 41 1 -0.000000051 0.000000883 -0.000000026 42 1 -0.000000128 -0.000001031 0.000000984 43 1 0.000000116 -0.000001019 -0.000000564 44 1 -0.000000246 0.000000213 0.000001780 45 1 0.000000076 -0.000000580 -0.000000457 46 1 0.000000000 0.000000703 -0.000000029 47 1 0.000000057 -0.000000073 -0.000000183 48 1 -0.000000093 0.000001245 0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001837 RMS 0.000000518 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 0.000000051 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 20 76 DE= -2.96D-11 DEPred=-1.29D-11 R= 2.29D+00 Trust test= 2.29D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00142 0.00250 0.00298 0.00370 0.00545 Eigenvalues --- 0.00585 0.00954 0.01251 0.01501 0.01659 Eigenvalues --- 0.01816 0.01959 0.02012 0.02068 0.02080 Eigenvalues --- 0.02136 0.02144 0.02173 0.02176 0.02186 Eigenvalues --- 0.02205 0.02210 0.02211 0.02239 0.02249 Eigenvalues --- 0.02269 0.02276 0.02294 0.02421 0.02469 Eigenvalues --- 0.02518 0.02558 0.02810 0.02913 0.03908 Eigenvalues --- 0.04853 0.04933 0.05277 0.05582 0.05637 Eigenvalues --- 0.05723 0.05857 0.06043 0.06540 0.06607 Eigenvalues --- 0.07140 0.08292 0.08338 0.09415 0.12488 Eigenvalues --- 0.14736 0.15055 0.15539 0.15984 0.15997 Eigenvalues --- 0.15999 0.16000 0.16005 0.16006 0.16015 Eigenvalues --- 0.16049 0.16070 0.16231 0.16881 0.17396 Eigenvalues --- 0.17848 0.18830 0.20845 0.22029 0.22356 Eigenvalues --- 0.22673 0.23175 0.23323 0.24012 0.24201 Eigenvalues --- 0.24559 0.24749 0.24884 0.25003 0.25098 Eigenvalues --- 0.25563 0.25634 0.25857 0.26865 0.27530 Eigenvalues --- 0.28247 0.28818 0.29396 0.31114 0.31621 Eigenvalues --- 0.32242 0.33078 0.33991 0.34465 0.34506 Eigenvalues --- 0.34540 0.34610 0.34805 0.35204 0.35332 Eigenvalues --- 0.35405 0.35433 0.35473 0.35527 0.35555 Eigenvalues --- 0.35620 0.35683 0.35896 0.35964 0.36056 Eigenvalues --- 0.36378 0.41369 0.42194 0.42517 0.42613 Eigenvalues --- 0.43065 0.44783 0.45109 0.45635 0.46467 Eigenvalues --- 0.46753 0.47398 0.47629 0.47735 0.47908 Eigenvalues --- 0.48919 0.49359 0.50055 0.51339 0.52575 Eigenvalues --- 0.53703 0.54017 0.56372 0.57103 0.61392 Eigenvalues --- 0.64360 0.66908 1.26908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.44083064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42177033D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 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0.00000 0.00000 0.00000 0.00000 0.00512 D104 -3.12773 0.00000 0.00000 0.00001 0.00001 -3.12772 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 0.00000 0.00000 -0.00001 -0.00001 3.13048 D112 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.841698D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726728 2.571941 2 9 0 -3.562985 -1.071720 1.753735 3 9 0 -7.004189 -1.083831 -1.411496 4 8 0 -0.860876 0.258418 -1.269409 5 7 0 -2.103439 2.031834 0.710570 6 7 0 1.541893 -1.033031 0.241350 7 7 0 -1.798952 2.729494 -0.403103 8 7 0 -3.482876 3.731126 0.711390 9 7 0 8.620898 0.986241 -1.665588 10 6 0 -1.547673 -0.221133 -0.144937 11 6 0 -0.889170 -1.576768 0.259141 12 6 0 -1.407276 0.798720 1.007973 13 6 0 -3.027266 -0.455961 -0.471872 14 6 0 -0.801486 -2.524481 -0.938152 15 6 0 0.471840 -1.400765 0.874606 16 6 0 -3.961824 -0.867179 0.477997 17 6 0 -3.505986 -0.269888 -1.770081 18 6 0 2.641011 -0.979581 1.066901 19 6 0 -5.299325 -1.084664 0.194710 20 6 0 -4.839762 -0.476117 -2.105835 21 6 0 -3.110409 2.639885 1.356997 22 6 0 2.392180 -1.322877 2.372489 23 6 0 -5.716756 -0.880301 -1.111856 24 6 0 3.933573 -0.568408 0.501220 25 6 0 -2.655840 3.736680 -0.358011 26 6 0 5.117460 -0.612765 1.250837 27 6 0 3.990411 -0.117183 -0.824663 28 6 0 6.322811 -0.213631 0.698899 29 6 0 5.191528 0.283566 -1.386900 30 6 0 6.367416 0.238948 -0.627054 31 6 0 7.609974 0.651032 -1.200505 32 1 0 -1.538713 -2.019642 1.021268 33 1 0 -0.345892 1.022470 1.144161 34 1 0 -1.815374 0.405594 1.939293 35 1 0 -0.137770 -2.107005 -1.696562 36 1 0 -1.789402 -2.680592 -1.379102 37 1 0 -0.406967 -3.493562 -0.621774 38 1 0 -1.036865 1.216790 -1.329816 39 1 0 -2.794839 0.038093 -2.528392 40 1 0 -5.988627 -1.401945 0.967913 41 1 0 -5.200514 -0.328875 -3.117461 42 1 0 -3.527684 2.261450 2.279944 43 1 0 3.074640 -1.355140 3.209627 44 1 0 -2.674798 4.499363 -1.124235 45 1 0 5.104040 -0.970064 2.275489 46 1 0 3.073641 -0.085861 -1.403007 47 1 0 7.234569 -0.252487 1.285413 48 1 0 5.227006 0.633298 -2.413279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429023 0.000000 3 F 8.732541 4.675546 0.000000 4 O 4.610894 4.267325 6.289843 0.000000 5 N 5.067346 3.584761 6.182870 2.934158 0.000000 6 N 2.560373 5.324338 8.704596 3.118258 4.785604 7 N 5.929275 4.713067 6.530911 2.781491 1.348967 8 N 7.147344 4.915306 6.331675 4.781020 2.188708 9 N 9.349953 12.820842 15.763665 9.517916 11.034075 10 C 3.857822 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358261 2.388551 3.834090 12 C 3.665475 2.949880 6.381479 2.403529 1.446949 13 C 5.007369 2.370545 4.134372 2.416537 2.905297 14 C 3.915876 4.121001 6.385379 2.803174 5.017307 15 C 1.749067 4.142577 7.824176 3.020897 4.294380 16 C 5.218509 1.352190 3.587912 3.733132 3.451370 17 C 6.245476 3.614341 3.609503 2.743426 3.663153 18 C 2.536987 6.242580 9.959077 4.387961 5.630755 19 C 6.522256 2.333582 2.342320 4.862854 4.493591 20 C 7.387965 4.108671 2.352906 4.131668 4.659337 21 C 5.947344 3.760085 6.057404 4.198785 1.342230 22 C 1.712244 5.992489 10.132495 5.132864 5.850355 23 C 7.481952 3.589845 1.337420 4.990098 4.985763 24 C 3.978311 7.617118 11.115700 5.177403 6.576518 25 C 7.068721 5.329456 6.576876 4.018812 2.086508 26 C 4.705983 8.707104 12.419513 6.546075 7.708902 27 C 4.969021 8.038226 11.052603 4.886089 6.641553 28 C 6.079707 9.978875 13.521093 7.463405 8.720317 29 C 6.287103 9.399036 12.272160 6.053596 7.789247 30 C 6.764802 10.295575 13.459752 7.256803 8.761225 31 C 8.190137 11.684624 14.718290 8.480224 9.995460 32 H 2.772005 2.352178 6.055206 3.300943 4.102426 33 H 3.282731 3.886759 7.436451 2.583468 2.072628 34 H 3.387950 2.295873 6.353738 3.350895 2.058493 35 H 4.374429 4.970761 6.948083 2.510093 5.175725 36 H 4.787452 3.943189 5.453870 3.084149 5.164524 37 H 3.825912 4.633445 7.067801 3.834426 5.931539 38 H 5.200587 4.596395 6.395975 0.976267 2.442346 39 H 6.451726 4.489804 4.497199 2.318145 3.865735 40 H 6.925031 2.571052 2.606559 5.835774 5.191508 41 H 8.343611 5.192482 2.594902 4.753175 5.460645 42 H 5.848590 3.374635 6.074843 4.870514 2.131697 43 H 2.448293 6.801324 11.091041 6.176861 6.673034 44 H 8.005524 6.333132 7.070940 4.614868 3.127565 45 H 4.438825 8.683310 12.657646 7.046679 7.962921 46 H 4.892588 7.414968 10.127126 3.951810 5.979465 47 H 6.782687 10.838710 14.515740 8.504374 9.630523 48 H 7.110078 9.875983 12.391701 6.205746 8.090103 6 7 8 9 10 6 N 0.000000 7 N 5.072786 0.000000 8 N 6.940204 2.254099 0.000000 9 N 7.604354 10.639834 12.636683 0.000000 10 C 3.217734 2.972540 4.483153 10.352293 0.000000 11 C 2.491190 4.450861 5.924996 10.035686 1.560337 12 C 3.555365 2.423311 3.604869 10.380143 1.545644 13 C 4.660355 3.414764 4.374859 11.797654 1.533371 14 C 3.017792 5.374521 7.003104 10.081451 2.547822 15 C 1.296632 4.883449 6.480951 8.863269 2.551359 16 C 5.511298 4.288404 4.629068 12.897869 2.575567 17 C 5.487196 3.711993 4.708115 12.192215 2.545282 18 C 1.375665 5.969207 7.734284 6.862215 4.425932 19 C 6.841572 5.211315 5.172841 14.195844 3.864704 20 C 6.822385 4.735163 5.242022 13.547017 3.840311 21 C 6.031491 2.196793 1.321494 12.226779 3.589342 22 C 2.312736 6.456873 7.925811 7.773996 4.803511 23 C 7.385288 5.374211 5.438723 14.469241 4.330207 24 C 2.450212 6.675013 8.575190 5.392867 5.530115 25 C 6.382033 1.323146 1.351902 11.680732 4.115546 26 C 3.739033 7.857669 9.650190 4.830780 6.820964 27 C 2.823191 6.465138 8.545114 4.833850 5.580610 28 C 4.872160 8.708583 10.569426 3.508803 7.915594 29 C 4.207668 7.471093 9.567329 3.511695 6.871246 30 C 5.065346 8.540640 10.536365 2.591367 7.943094 31 C 6.460390 9.668699 11.670204 1.162168 9.259450 32 H 3.327432 4.964962 6.078415 10.930335 2.143536 33 H 2.933238 2.723847 4.167107 9.396773 2.156988 34 H 4.027889 3.299636 3.917585 11.056586 2.192821 35 H 2.780322 5.274873 7.146450 9.288886 2.819908 36 H 4.054362 5.497426 6.953283 11.040928 2.762342 37 H 3.255342 6.380585 7.964588 10.132153 3.498196 38 H 3.765667 1.930763 4.058494 9.666348 1.931965 39 H 5.256046 3.571034 4.960653 11.487492 2.702495 40 H 7.574478 6.041677 5.717781 15.035857 4.728089 41 H 7.565547 5.319021 5.839006 13.959545 4.710706 42 H 6.380445 3.225883 2.149958 12.836722 3.995461 43 H 3.356149 7.313546 8.666736 7.746662 5.822787 44 H 7.088913 2.102278 2.147719 11.841784 4.951012 45 H 4.102508 8.277250 9.913764 5.632717 7.117910 46 H 2.438708 5.715610 7.875785 5.656007 4.791407 47 H 5.840025 9.661667 11.448245 3.487802 8.898015 48 H 4.837745 7.602561 9.758183 3.493152 7.195256 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529497 3.898468 3.074132 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161110 3.095450 1.394543 3.839254 4.483234 17 C 3.559972 3.641990 1.396117 3.617957 4.908803 18 C 3.670325 4.422042 5.896725 4.272908 2.218035 19 C 4.437994 4.399612 2.449868 4.856646 5.819667 20 C 4.734102 4.806555 2.440365 4.676211 6.160447 21 C 4.890741 2.532265 3.596657 6.104876 5.421444 22 C 3.911260 4.560586 6.181612 4.754334 2.436683 23 C 5.066586 5.087673 2.796963 5.185883 6.520402 24 C 4.932974 5.536289 7.029426 5.321541 3.579920 25 C 5.633359 3.472238 4.210601 6.555710 6.139631 26 C 6.163794 6.680078 8.326396 6.593955 4.726973 27 C 5.207239 5.773427 7.034702 5.363790 4.112839 28 C 7.352835 7.802219 9.426206 7.666522 5.972773 29 C 6.568499 7.038822 8.302575 6.633454 5.497894 30 C 7.532609 7.964451 9.421625 7.689374 6.300909 31 C 8.906689 9.284933 10.719479 8.994742 7.711610 32 H 1.094934 2.821456 2.624948 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138170 2.571655 34 H 2.758718 1.090160 2.832786 4.230012 3.102875 35 H 2.161141 4.167661 3.546124 1.090867 2.735198 36 H 2.170873 4.236716 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718687 38 H 3.217230 2.403590 2.737857 3.769073 3.739955 39 H 3.742952 3.874243 2.127765 3.615122 4.931724 40 H 5.151445 5.082649 3.426008 5.639114 6.461141 41 H 5.616615 5.716584 3.426120 5.377873 7.018629 42 H 5.077136 2.872911 3.899645 6.379140 5.602051 43 H 4.946339 5.438195 7.182980 5.796187 3.496994 44 H 6.482404 4.455074 5.010494 7.271747 6.979126 45 H 6.352346 6.865306 8.598280 6.900647 4.858523 46 H 4.548561 5.164681 6.182641 4.602126 3.699441 47 H 8.294702 8.709965 10.413199 8.642013 6.871813 48 H 7.030920 7.466326 8.549184 6.963497 6.128557 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629998 6.807181 0.000000 19 C 1.384363 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714437 4.289741 6.801730 4.473761 4.969038 22 C 6.646061 7.284094 1.372708 7.997419 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901082 7.784276 1.469617 9.252398 9.152959 25 C 4.857985 4.332353 7.233957 5.526199 5.056883 26 C 9.115668 9.143704 2.510216 10.480816 10.508671 27 C 8.093050 7.557321 2.478433 9.395443 8.929849 28 C 10.307746 10.134311 3.778591 11.665631 11.512535 29 C 9.412009 8.723525 3.757900 10.697268 10.085671 30 C 10.446906 9.952361 4.270877 11.770305 11.326912 31 C 11.791050 11.168576 5.700055 13.099973 12.533396 32 H 2.737660 3.837112 4.307424 3.962270 4.801891 33 H 4.133946 4.488785 3.596633 5.466074 5.744832 34 H 2.891813 4.132057 4.747541 4.171613 5.127123 35 H 4.570478 3.837353 4.077921 5.591399 4.993598 36 H 3.384775 2.985132 5.339001 4.164545 3.833085 37 H 4.554602 4.616774 4.296731 5.514037 5.563909 38 H 4.020759 2.915580 4.908673 5.078331 4.234403 39 H 3.349589 1.084259 6.596231 3.866306 2.150506 40 H 2.152655 3.865446 8.640536 1.083350 3.409542 41 H 3.840761 2.165719 8.911892 3.398744 1.084071 42 H 3.636455 4.776070 7.073087 4.322428 5.333936 43 H 7.563843 8.323454 2.218186 8.904278 9.574161 44 H 5.746595 4.884030 7.942150 6.309447 5.514164 45 H 9.242913 9.538837 2.743589 10.610032 10.877461 46 H 7.324371 6.592428 2.662020 8.582359 7.954132 47 H 11.242286 11.166731 4.655877 12.608754 12.543526 48 H 9.749129 8.803102 4.626057 10.979830 10.132381 21 22 23 24 25 21 C 0.000000 22 C 6.856617 0.000000 23 C 5.027922 8.836933 0.000000 24 C 7.787372 2.539047 9.789185 0.000000 25 C 2.085868 7.650965 5.590529 7.917855 0.000000 26 C 8.848097 3.031420 11.092075 1.401956 9.051533 27 C 7.923554 3.772244 9.741352 1.401714 7.696927 28 C 9.877311 4.413750 12.193213 2.423510 9.866012 29 C 9.055571 4.954797 10.973646 2.423491 8.635033 30 C 9.976478 5.219105 12.145574 2.801503 9.681201 31 C 11.199240 6.624801 13.414716 4.230701 10.752580 32 H 4.928908 4.214641 4.827459 5.685283 6.023755 33 H 3.209966 3.808738 6.128322 4.610649 3.867728 34 H 2.647308 4.569331 5.117013 6.005590 4.132810 35 H 6.379167 4.855170 5.742105 4.875794 6.502388 36 H 6.126889 5.779572 4.328577 6.383524 6.555511 37 H 6.988799 4.638179 5.938281 5.353310 7.576504 38 H 3.680183 5.649365 5.132902 5.589711 3.148862 39 H 4.686699 7.264712 3.374555 7.403912 4.290620 40 H 4.977140 8.498060 2.161358 9.968081 6.266659 41 H 5.762191 9.422133 2.143135 9.827704 5.533414 42 H 1.081279 6.921037 5.115363 8.175714 3.145668 43 H 7.592581 1.080552 9.807616 2.948250 8.455358 44 H 3.131122 8.473478 6.180166 8.484985 1.081269 45 H 9.019563 2.736434 11.338950 2.163180 9.450106 46 H 7.299985 4.031001 8.831025 2.144392 6.966405 47 H 10.741951 5.077027 13.186276 3.407542 10.790482 48 H 9.367703 5.896307 11.124326 3.407547 8.717475 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807102 6.131723 8.072741 7.510006 8.386004 33 H 5.703822 4.896796 6.796897 6.133129 6.987104 34 H 7.040966 6.451348 8.255426 7.757262 8.577409 35 H 6.207846 4.664921 7.145782 5.849115 6.997484 36 H 7.674453 6.347024 8.729947 7.584173 8.696147 37 H 6.505763 5.547796 7.602107 6.796710 7.734592 38 H 6.919736 5.225722 7.767021 6.298178 7.501561 39 H 8.792648 6.997602 9.675242 8.071265 9.359612 40 H 11.137684 10.219841 12.371579 11.549111 12.566155 41 H 11.208176 9.474959 12.139394 10.552937 11.846584 42 H 9.168352 8.474564 10.279007 9.663458 10.509717 43 H 2.925934 4.318179 4.261152 5.319270 5.301284 44 H 9.617385 8.113400 10.319549 8.928663 10.007995 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871878 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302484 3.269918 0.000000 34 H 9.937593 2.607888 1.781051 0.000000 35 H 8.238956 3.058901 4.231624 4.727256 0.000000 36 H 9.973961 2.502295 4.707786 4.531773 1.776984 37 H 9.043447 2.480500 4.849413 4.872997 1.774874 38 H 8.666293 4.031617 2.575998 3.457049 3.462729 39 H 10.507099 4.290945 4.522608 4.588531 3.514741 40 H 13.922598 4.492898 6.144047 4.650465 6.467539 41 H 12.990133 5.778975 6.599614 6.129386 5.550863 42 H 11.779406 4.885490 3.598454 2.547989 6.810838 43 H 6.636509 5.149126 4.649647 5.350343 5.912324 44 H 10.981440 6.956385 4.760064 5.184858 7.099871 45 H 4.581506 6.841114 5.912009 7.062843 6.674309 46 H 4.600254 5.557916 4.405641 5.942639 3.805833 47 H 2.671529 8.953384 7.688229 9.097368 8.165954 48 H 2.673887 8.037983 6.622993 8.282019 6.066611 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969676 4.804739 0.000000 39 H 3.118175 4.670087 2.432362 0.000000 40 H 4.977641 6.169028 6.054526 4.949560 0.000000 41 H 4.493122 6.262730 4.787560 2.503785 4.296846 42 H 6.390150 7.160936 4.508421 5.347940 4.604142 43 H 6.817049 5.601256 6.642728 8.325667 9.336503 44 H 7.238828 8.323604 3.674285 4.678568 7.084066 45 H 7.987583 6.718137 7.449245 9.299781 11.177814 46 H 5.512022 4.933294 4.312600 5.976698 9.459284 47 H 9.717376 8.516749 8.798569 10.733992 13.276859 48 H 7.828242 7.209863 6.383607 8.044720 11.889706 41 42 43 44 45 41 H 0.000000 42 H 6.216118 0.000000 43 H 10.467255 7.585164 0.000000 44 H 5.802075 4.162224 9.279742 0.000000 45 H 11.648127 9.216798 2.267016 10.098667 0.000000 46 H 8.453405 7.915270 4.784084 7.358434 4.293677 47 H 13.191756 11.096624 4.714176 11.250869 2.456486 48 H 10.495467 10.065874 6.340634 8.890816 4.956857 46 47 48 46 H 0.000000 47 H 4.956682 0.000000 48 H 2.484919 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741058053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1277 582. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3153 597. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000141 -0.000000861 -0.000000517 2 9 0.000000083 -0.000000916 -0.000000177 3 9 0.000000117 0.000000134 -0.000000255 4 8 0.000000036 0.000000400 0.000000240 5 7 -0.000000064 -0.000000307 0.000000796 6 7 -0.000000038 0.000000027 -0.000000386 7 7 -0.000000054 0.000000195 0.000001248 8 7 -0.000000116 -0.000000437 0.000001834 9 7 -0.000000087 0.000001105 0.000000273 10 6 -0.000000096 0.000000023 -0.000000112 11 6 0.000000087 -0.000000220 -0.000000625 12 6 0.000000008 -0.000000536 0.000000473 13 6 0.000000056 -0.000000017 -0.000000039 14 6 0.000000122 0.000000354 -0.000000931 15 6 0.000000123 -0.000000360 -0.000000571 16 6 0.000000013 -0.000000367 -0.000000434 17 6 -0.000000033 0.000000453 -0.000000018 18 6 0.000000134 -0.000000242 -0.000000377 19 6 0.000000063 -0.000000406 -0.000000283 20 6 0.000000060 0.000000539 -0.000000075 21 6 -0.000000371 -0.000000717 0.000001029 22 6 0.000000050 -0.000000834 -0.000000541 23 6 -0.000000086 0.000000058 -0.000000147 24 6 0.000000053 0.000000043 -0.000000213 25 6 -0.000000292 -0.000000273 0.000001218 26 6 0.000000056 -0.000000153 -0.000000256 27 6 0.000000063 0.000000555 -0.000000191 28 6 0.000000026 0.000000141 -0.000000225 29 6 0.000000003 0.000000794 0.000000085 30 6 -0.000000002 0.000000620 -0.000000012 31 6 -0.000000223 0.000000880 0.000000238 32 1 0.000000138 -0.000000469 -0.000000692 33 1 -0.000000039 -0.000000485 0.000000415 34 1 0.000000030 -0.000000795 0.000000217 35 1 0.000000081 0.000000614 -0.000000757 36 1 0.000000158 0.000000409 -0.000000940 37 1 0.000000198 0.000000207 -0.000001293 38 1 -0.000000170 0.000000414 0.000000488 39 1 -0.000000063 0.000000813 0.000000091 40 1 0.000000089 -0.000000721 -0.000000399 41 1 -0.000000044 0.000000883 -0.000000018 42 1 -0.000000052 -0.000001075 0.000000913 43 1 0.000000142 -0.000001068 -0.000000500 44 1 -0.000000296 0.000000310 0.000001793 45 1 0.000000093 -0.000000543 -0.000000387 46 1 -0.000000013 0.000000703 -0.000000039 47 1 0.000000011 -0.000000069 -0.000000149 48 1 -0.000000096 0.000001198 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001834 RMS 0.000000511 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 0.000000048 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 20 77 DE= 4.05D-11 DEPred=-1.84D-11 R=-2.20D+00 Trust test=-2.20D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00195 0.00234 0.00309 0.00381 0.00545 Eigenvalues --- 0.00576 0.00959 0.01254 0.01501 0.01674 Eigenvalues --- 0.01818 0.01956 0.02019 0.02068 0.02080 Eigenvalues --- 0.02137 0.02144 0.02175 0.02176 0.02186 Eigenvalues --- 0.02207 0.02211 0.02214 0.02239 0.02249 Eigenvalues --- 0.02269 0.02276 0.02294 0.02424 0.02469 Eigenvalues --- 0.02518 0.02566 0.02818 0.02908 0.03909 Eigenvalues --- 0.04867 0.04933 0.05349 0.05587 0.05638 Eigenvalues --- 0.05719 0.05869 0.06038 0.06545 0.06622 Eigenvalues --- 0.07153 0.08286 0.08322 0.09409 0.12517 Eigenvalues --- 0.14663 0.14964 0.15391 0.15984 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16016 Eigenvalues --- 0.16035 0.16064 0.16211 0.16848 0.17326 Eigenvalues --- 0.17843 0.18834 0.20994 0.22021 0.22300 Eigenvalues --- 0.22665 0.23099 0.23306 0.24031 0.24223 Eigenvalues --- 0.24488 0.24737 0.24847 0.25004 0.25110 Eigenvalues --- 0.25324 0.25621 0.25854 0.26847 0.27532 Eigenvalues --- 0.28123 0.28808 0.29420 0.31031 0.31710 Eigenvalues --- 0.32061 0.33036 0.33834 0.34451 0.34506 Eigenvalues --- 0.34512 0.34568 0.34804 0.35213 0.35335 Eigenvalues --- 0.35406 0.35433 0.35470 0.35515 0.35570 Eigenvalues --- 0.35614 0.35682 0.35888 0.35963 0.36061 Eigenvalues --- 0.36335 0.41339 0.42204 0.42518 0.42566 Eigenvalues --- 0.43075 0.44437 0.45162 0.45644 0.46330 Eigenvalues --- 0.46725 0.46956 0.47525 0.47739 0.47814 Eigenvalues --- 0.48828 0.49268 0.50025 0.51409 0.52570 Eigenvalues --- 0.53718 0.54027 0.56386 0.57116 0.61462 Eigenvalues --- 0.64242 0.66944 1.26932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-4.71798846D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95336581D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 -0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 -0.00000 0.00000 0.00000 0.00000 1.94474 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 -0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 0.00000 0.00000 1.92864 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92267 0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 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2.10118 A77 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 -0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 -0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 3.12694 0.00000 0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 0.00000 0.00000 0.00001 0.00001 3.13228 D5 -2.79237 0.00000 0.00000 -0.00001 -0.00001 -2.79238 D6 -0.71241 -0.00000 0.00000 -0.00001 -0.00001 -0.71241 D7 1.41115 -0.00000 0.00000 -0.00001 -0.00001 1.41114 D8 3.10118 -0.00000 0.00000 -0.00001 -0.00001 3.10117 D9 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00208 D10 -0.99656 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13561 D102 0.01473 -0.00000 0.00000 -0.00001 -0.00001 0.01473 D103 0.00512 0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12772 -0.00000 0.00000 -0.00001 -0.00001 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13048 -0.00000 0.00000 0.00001 0.00001 3.13049 D112 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14037 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.486902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726678 2.571946 2 9 0 -3.562991 -1.071740 1.753723 3 9 0 -7.004175 -1.083850 -1.411532 4 8 0 -0.860874 0.258458 -1.269388 5 7 0 -2.103470 2.031835 0.710605 6 7 0 1.541902 -1.033023 0.241346 7 7 0 -1.798985 2.729514 -0.403056 8 7 0 -3.482938 3.731102 0.711433 9 7 0 8.620928 0.986148 -1.665620 10 6 0 -1.547675 -0.221114 -0.144927 11 6 0 -0.889162 -1.576750 0.259136 12 6 0 -1.407293 0.798726 1.007997 13 6 0 -3.027263 -0.455951 -0.471874 14 6 0 -0.801470 -2.524447 -0.938168 15 6 0 0.471845 -1.400742 0.874604 16 6 0 -3.961824 -0.867188 0.477984 17 6 0 -3.505977 -0.269868 -1.770084 18 6 0 2.641018 -0.979563 1.066900 19 6 0 -5.299321 -1.084684 0.194686 20 6 0 -4.839748 -0.476107 -2.105848 21 6 0 -3.110458 2.639859 1.357029 22 6 0 2.392181 -1.322838 2.372492 23 6 0 -5.716746 -0.880311 -1.111880 24 6 0 3.933584 -0.568408 0.501215 25 6 0 -2.655892 3.736684 -0.357961 26 6 0 5.117459 -0.612703 1.250853 27 6 0 3.990439 -0.117265 -0.824695 28 6 0 6.322815 -0.213594 0.698908 29 6 0 5.191560 0.283460 -1.386939 30 6 0 6.367437 0.238900 -0.627073 31 6 0 7.610000 0.650960 -1.200531 32 1 0 -1.538703 -2.019637 1.021258 33 1 0 -0.345912 1.022487 1.144189 34 1 0 -1.815388 0.405586 1.939311 35 1 0 -0.137763 -2.106955 -1.696576 36 1 0 -1.789386 -2.680567 -1.379117 37 1 0 -0.406937 -3.493527 -0.621803 38 1 0 -1.036876 1.216828 -1.329787 39 1 0 -2.794829 0.038128 -2.528387 40 1 0 -5.988625 -1.401980 0.967882 41 1 0 -5.200495 -0.328857 -3.117475 42 1 0 -3.527736 2.261403 2.279967 43 1 0 3.074638 -1.355097 3.209632 44 1 0 -2.674857 4.499376 -1.124175 45 1 0 5.104028 -0.969933 2.275529 46 1 0 3.073677 -0.085987 -1.403055 47 1 0 7.234565 -0.252403 1.285439 48 1 0 5.227051 0.633128 -2.413340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732541 4.675546 0.000000 4 O 4.610875 4.267324 6.289843 0.000000 5 N 5.067316 3.584755 6.182868 2.934158 0.000000 6 N 2.560374 5.324351 8.704597 3.118264 4.785634 7 N 5.929245 4.713062 6.530909 2.781493 1.348967 8 N 7.147314 4.915289 6.331654 4.781018 2.188708 9 N 9.349954 12.820869 15.763669 9.517936 11.034157 10 C 3.857807 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358259 2.388550 3.834090 12 C 3.665447 2.949879 6.381481 2.403527 1.446949 13 C 5.007361 2.370544 4.134373 2.416537 2.905293 14 C 3.915891 4.120999 6.385369 2.803176 5.017306 15 C 1.749068 4.142584 7.824175 3.020891 4.294383 16 C 5.218505 1.352190 3.587912 3.733132 3.451365 17 C 6.245468 3.614341 3.609503 2.743427 3.663152 18 C 2.536987 6.242592 9.959079 4.387959 5.630776 19 C 6.522255 2.333582 2.342320 4.862855 4.493587 20 C 7.387960 4.108671 2.352906 4.131669 4.659335 21 C 5.947314 3.760069 6.057389 4.198781 1.342230 22 C 1.712244 5.992495 10.132494 5.132850 5.850348 23 C 7.481949 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617135 11.115702 5.177409 6.576559 25 C 7.068691 5.329444 6.576862 4.018811 2.086508 26 C 4.705984 8.707113 12.419512 6.546068 7.708909 27 C 4.969022 8.038257 11.052610 4.886119 6.641649 28 C 6.079708 9.978888 13.521093 7.463405 8.720342 29 C 6.287104 9.399069 12.272167 6.053628 7.789350 30 C 6.764804 10.295599 13.459756 7.256819 8.761293 31 C 8.190138 11.684650 14.718294 8.480243 9.995538 32 H 2.772009 2.352181 6.055208 3.300943 4.102425 33 H 3.282700 3.886761 7.436452 2.583463 2.072628 34 H 3.387921 2.295878 6.353745 3.350894 2.058493 35 H 4.374445 4.970757 6.948065 2.510091 5.175723 36 H 4.787463 3.943182 5.453859 3.084159 5.164525 37 H 3.825937 4.633449 7.067798 3.834425 5.931539 38 H 5.200566 4.596393 6.395971 0.976267 2.442348 39 H 6.451716 4.489805 4.497198 2.318147 3.865736 40 H 6.925032 2.571051 2.606561 5.835773 5.191503 41 H 8.343605 5.192482 2.594902 4.753175 5.460644 42 H 5.848560 3.374614 6.074826 4.870509 2.131696 43 H 2.448292 6.801329 11.091041 6.176846 6.673023 44 H 8.005495 6.333120 7.070925 4.614869 3.127565 45 H 4.438826 8.683310 12.657644 7.046661 7.962890 46 H 4.892590 7.415007 10.127137 3.951861 5.979598 47 H 6.782687 10.838718 14.515738 8.504367 9.630528 48 H 7.110080 9.876022 12.391711 6.205790 8.090238 6 7 8 9 10 6 N 0.000000 7 N 5.072816 0.000000 8 N 6.940237 2.254099 0.000000 9 N 7.604353 10.639924 12.636801 0.000000 10 C 3.217746 2.972541 4.483147 10.352318 0.000000 11 C 2.491190 4.450863 5.924993 10.035683 1.560338 12 C 3.555391 2.423311 3.604869 10.380200 1.545644 13 C 4.660361 3.414761 4.374845 11.797671 1.533370 14 C 3.017779 5.374523 7.003096 10.081421 2.547822 15 C 1.296631 4.883452 6.480954 8.863268 2.551358 16 C 5.511306 4.288400 4.629050 12.897888 2.575566 17 C 5.487197 3.711992 4.708102 12.192223 2.545281 18 C 1.375665 5.969226 7.734311 6.862216 4.425938 19 C 6.841577 5.211311 5.172820 14.195859 3.864704 20 C 6.822385 4.735161 5.242005 13.547021 3.840310 21 C 6.031522 2.196793 1.321494 12.226880 3.589336 22 C 2.312736 6.456864 7.925809 7.773999 4.803504 23 C 7.385290 5.374209 5.438704 14.469249 4.330206 24 C 2.450213 6.675054 8.575242 5.392867 5.530128 25 C 6.382064 1.323146 1.351902 11.680843 4.115543 26 C 3.739035 7.857674 9.650205 4.830780 6.820965 27 C 2.823188 6.465242 8.545232 4.833849 5.580643 28 C 4.872162 8.708608 10.569465 3.508803 7.915601 29 C 4.207665 7.471206 9.567462 3.511694 6.871280 30 C 5.065346 8.540713 10.536458 2.591367 7.943115 31 C 6.460389 9.668783 11.670312 1.162168 9.259473 32 H 3.327430 4.964963 6.078408 10.930332 2.143537 33 H 2.933272 2.723845 4.167110 9.396838 2.156988 34 H 4.027912 3.299636 3.917584 11.056639 2.192823 35 H 2.780314 5.274873 7.146441 9.288859 2.819905 36 H 4.054353 5.497433 6.953274 11.040902 2.762346 37 H 3.255315 6.380587 7.964582 10.132097 3.498197 38 H 3.765685 1.930767 4.058494 9.666394 1.931965 39 H 5.256046 3.571036 4.960644 11.487498 2.702496 40 H 7.574484 6.041672 5.717759 15.035874 4.728088 41 H 7.565544 5.319021 5.838991 13.959543 4.710706 42 H 6.380473 3.225883 2.149958 12.836820 3.995452 43 H 3.356148 7.313533 8.666731 7.746667 5.822779 44 H 7.088945 2.102279 2.147719 11.841904 4.951010 45 H 4.102514 8.277216 9.913733 5.632716 7.117899 46 H 2.438703 5.715757 7.875940 5.656006 4.791456 47 H 5.840027 9.661670 11.448260 3.487802 8.898015 48 H 4.837741 7.602713 9.758358 3.493152 7.195300 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529496 3.898469 3.074128 0.000000 15 C 1.504035 2.895965 3.866445 2.483986 0.000000 16 C 3.161111 3.095450 1.394543 3.839249 4.483236 17 C 3.559971 3.641991 1.396117 3.617950 4.908800 18 C 3.670325 4.422059 5.896729 4.272902 2.218035 19 C 4.437994 4.399613 2.449869 4.856639 5.819669 20 C 4.734099 4.806556 2.440365 4.676202 6.160444 21 C 4.890737 2.532265 3.596644 6.104868 5.421447 22 C 3.911260 4.560579 6.181608 4.754339 2.436683 23 C 5.066584 5.087674 2.796964 5.185874 6.520401 24 C 4.932974 5.536321 7.029434 5.321527 3.579920 25 C 5.633358 3.472238 4.210591 6.555706 6.139634 26 C 6.163797 6.680082 8.326396 6.593960 4.726975 27 C 5.207235 5.773500 7.034724 5.363748 4.112837 28 C 7.352837 7.802237 9.426210 7.666518 5.972775 29 C 6.568495 7.038897 8.302598 6.633412 5.497892 30 C 7.532608 7.964501 9.421639 7.689349 6.300909 31 C 8.906687 9.284988 10.719495 8.994714 7.711609 32 H 1.094934 2.821456 2.624951 2.153531 2.108754 33 H 2.799012 1.093227 3.462236 4.138174 2.571661 34 H 2.758720 1.090160 2.832791 4.230013 3.102879 35 H 2.161141 4.167662 3.546114 1.090867 2.735201 36 H 2.170873 4.236719 2.702655 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718684 38 H 3.217230 2.403591 2.737854 3.769074 3.739953 39 H 3.742951 3.874245 2.127766 3.615117 4.931719 40 H 5.151445 5.082649 3.426008 5.639107 6.461144 41 H 5.616613 5.716585 3.426120 5.377864 7.018624 42 H 5.077129 2.872910 3.899630 6.379128 5.602053 43 H 4.946338 5.438185 7.182976 5.796192 3.496994 44 H 6.482404 4.455074 5.010485 7.271745 6.979130 45 H 6.352353 6.865281 8.598273 6.900672 4.858529 46 H 4.548555 5.164783 6.182673 4.602062 3.699438 47 H 8.294705 8.709968 10.413198 8.642018 6.871815 48 H 7.030914 7.466423 8.549215 6.963439 6.128554 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630006 6.807179 0.000000 19 C 1.384364 2.782145 7.988792 0.000000 20 C 2.756789 1.390762 8.141355 2.423641 0.000000 21 C 3.714421 4.289730 6.801755 4.473744 4.969025 22 C 6.646063 7.284088 1.372708 7.997422 8.548291 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901093 7.784278 1.469616 9.252407 9.152959 25 C 4.857972 4.332343 7.233981 5.526185 5.056871 26 C 9.115672 9.143700 2.510216 10.480819 10.508667 27 C 8.093074 7.557334 2.478432 9.395461 8.929856 28 C 10.307754 10.134310 3.778592 11.665637 11.512532 29 C 9.412033 8.723538 3.757900 10.697287 10.085679 30 C 10.446923 9.952367 4.270877 11.770319 11.326915 31 C 11.791069 11.168584 5.700055 13.099988 12.533400 32 H 2.737663 3.837114 4.307425 3.962273 4.801893 33 H 4.133947 4.488783 3.596656 5.466076 5.744831 34 H 2.891819 4.132063 4.747557 4.171620 5.127130 35 H 4.570468 3.837337 4.077921 5.591386 4.993580 36 H 3.384768 2.985131 5.338997 4.164534 3.833079 37 H 4.554603 4.616771 4.296716 5.514037 5.563904 38 H 4.020756 2.915576 4.908681 5.078328 4.234399 39 H 3.349589 1.084259 6.596228 3.866306 2.150505 40 H 2.152655 3.865446 8.640543 1.083350 3.409542 41 H 3.840760 2.165719 8.911888 3.398743 1.084071 42 H 3.636434 4.776057 7.073112 4.322408 5.333921 43 H 7.563845 8.323447 2.218187 8.904281 9.574156 44 H 5.746582 4.884020 7.942173 6.309432 5.514152 45 H 9.242910 9.538829 2.743591 10.610031 10.877454 46 H 7.324402 6.592448 2.662020 8.582382 7.954144 47 H 11.242289 11.166725 4.655877 12.608756 12.543520 48 H 9.749160 8.803121 4.626057 10.979854 10.132393 21 22 23 24 25 21 C 0.000000 22 C 6.856615 0.000000 23 C 5.027906 8.836932 0.000000 24 C 7.787421 2.539048 9.789189 0.000000 25 C 2.085868 7.650959 5.590515 7.917903 0.000000 26 C 8.848111 3.031420 11.092075 1.401956 9.051544 27 C 7.923660 3.772246 9.741363 1.401714 7.697044 28 C 9.877346 4.413750 12.193215 2.423510 9.866045 29 C 9.055688 4.954799 10.973657 2.423491 8.635164 30 C 9.976560 5.219107 12.145581 2.801503 9.681290 31 C 11.199333 6.624803 13.414723 4.230702 10.752682 32 H 4.928901 4.214642 4.827462 5.685282 6.023752 33 H 3.209970 3.808731 6.128323 4.610688 3.867729 34 H 2.647307 4.569325 5.117020 6.005619 4.132810 35 H 6.379159 4.855179 5.742088 4.875784 6.502383 36 H 6.126880 5.779575 4.328567 6.383513 6.555509 37 H 6.988793 4.638184 5.938278 5.353280 7.576501 38 H 3.680182 5.649354 5.132899 5.589732 3.148862 39 H 4.686692 7.264703 3.374555 7.403912 4.290614 40 H 4.977122 8.498064 2.161358 9.968091 6.266644 41 H 5.762180 9.422126 2.143135 9.827701 5.533403 42 H 1.081279 6.921037 5.115345 8.175761 3.145668 43 H 7.592577 1.080552 9.807615 2.948252 8.455349 44 H 3.131122 8.473472 6.180151 8.485035 1.081269 45 H 9.019535 2.736432 11.338947 2.163181 9.450072 46 H 7.300126 4.031004 8.831040 2.144392 6.966563 47 H 10.741965 5.077026 13.186275 3.407542 10.790492 48 H 9.367855 5.896310 11.124341 3.407547 8.717650 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424367 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807104 6.131718 8.072742 7.510000 8.386002 33 H 5.703828 4.896885 6.796918 6.133219 6.987162 34 H 7.040970 6.451413 8.255443 7.757330 8.577455 35 H 6.207857 4.664879 7.145784 5.849072 6.997463 36 H 7.674458 6.346989 8.729945 7.584136 8.696126 37 H 6.505762 5.547723 7.602092 6.796634 7.734544 38 H 6.919735 5.225784 7.767030 6.298242 7.501599 39 H 8.792641 6.997612 9.675238 8.071276 9.359616 40 H 11.137690 10.219860 12.371587 11.549131 12.566170 41 H 11.208169 9.474961 12.139388 10.552938 11.846582 42 H 9.168367 8.474664 10.279042 9.663569 10.509797 43 H 2.925933 4.318185 4.261153 5.319276 5.301288 44 H 9.617396 8.113522 10.319585 8.928803 10.008089 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872374 1.084810 3.406262 2.156616 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302547 3.269920 0.000000 34 H 9.937644 2.607889 1.781051 0.000000 35 H 8.238931 3.058901 4.231628 4.727258 0.000000 36 H 9.973937 2.502292 4.707791 4.531775 1.776983 37 H 9.043394 2.480503 4.849416 4.873000 1.774873 38 H 8.666336 4.031618 2.575996 3.457050 3.462726 39 H 10.507104 4.290948 4.522607 4.588536 3.514725 40 H 13.922614 4.492901 6.144048 4.650471 6.467527 41 H 12.990131 5.778977 6.599613 6.129393 5.550842 42 H 11.779497 4.885479 3.598459 2.547987 6.810827 43 H 6.636514 5.149127 4.649636 5.350333 5.912333 44 H 10.981550 6.956383 4.760065 5.184858 7.099867 45 H 4.581505 6.841122 5.911980 7.062819 6.674339 46 H 4.600254 5.557908 4.405765 5.942728 3.805760 47 H 2.671529 8.953386 7.688233 9.097370 8.165965 48 H 2.673887 8.037975 6.623105 8.282106 6.066550 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969684 4.804738 0.000000 39 H 3.118179 4.670084 2.432359 0.000000 40 H 4.977629 6.169028 6.054523 4.949560 0.000000 41 H 4.493117 6.262725 4.787556 2.503784 4.296846 42 H 6.390134 7.160927 4.508419 5.347932 4.604119 43 H 6.817053 5.601262 6.642715 8.325658 9.336507 44 H 7.238829 8.323602 3.674287 4.678562 7.084050 45 H 7.987606 6.718169 7.449223 9.299771 11.177815 46 H 5.511969 4.933189 4.312695 5.976716 9.459307 47 H 9.717383 8.516748 8.798567 10.733984 13.276864 48 H 7.828191 7.209764 6.383695 8.044738 11.889731 41 42 43 44 45 41 H 0.000000 42 H 6.216104 0.000000 43 H 10.467248 7.585162 0.000000 44 H 5.802063 4.162224 9.279732 0.000000 45 H 11.648119 9.216772 2.267008 10.098632 0.000000 46 H 8.453411 7.915399 4.784091 7.358599 4.293677 47 H 13.191748 11.096640 4.714175 11.250879 2.456484 48 H 10.495472 10.066016 6.340641 8.891005 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757735 0.0628112 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735148782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1619 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1619 968. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 -0.000000039 -0.000000993 -0.000000922 2 9 0.000000010 -0.000000833 -0.000000513 3 9 0.000000089 0.000000124 -0.000000193 4 8 0.000000018 0.000000355 -0.000000049 5 7 -0.000000097 -0.000000560 0.000000878 6 7 0.000000278 0.000000169 -0.000000368 7 7 -0.000000052 0.000000025 0.000000877 8 7 -0.000000150 -0.000000490 0.000001224 9 7 -0.000000022 0.000001125 0.000000281 10 6 0.000000138 -0.000000089 0.000000125 11 6 -0.000000012 0.000000029 -0.000000384 12 6 -0.000000091 -0.000000281 0.000000341 13 6 -0.000000067 0.000000028 -0.000000502 14 6 0.000000211 0.000000017 -0.000001091 15 6 0.000000119 -0.000000513 -0.000000145 16 6 -0.000000232 -0.000000610 0.000000307 17 6 -0.000000015 0.000000477 -0.000000032 18 6 -0.000000252 -0.000000443 -0.000000522 19 6 0.000000436 -0.000000341 -0.000000027 20 6 -0.000000192 0.000000465 0.000000042 21 6 0.000000001 -0.000000795 0.000001257 22 6 0.000000345 -0.000000673 -0.000000404 23 6 -0.000000005 0.000000183 -0.000000656 24 6 0.000000112 0.000000064 -0.000000144 25 6 -0.000000465 0.000000152 0.000001863 26 6 0.000000221 -0.000000232 -0.000000219 27 6 -0.000000084 0.000000703 -0.000000369 28 6 -0.000000128 -0.000000048 0.000000243 29 6 -0.000000196 0.000000785 0.000000093 30 6 0.000000096 0.000000648 -0.000000154 31 6 -0.000000149 0.000000967 0.000000125 32 1 0.000000176 -0.000000379 -0.000000746 33 1 -0.000000051 -0.000000449 0.000000463 34 1 -0.000000031 -0.000000924 0.000000181 35 1 0.000000102 0.000000692 -0.000000752 36 1 0.000000137 0.000000459 -0.000000922 37 1 0.000000116 0.000000267 -0.000001248 38 1 -0.000000137 0.000000490 0.000000592 39 1 0.000000021 0.000000792 0.000000147 40 1 0.000000029 -0.000000745 -0.000000401 41 1 -0.000000053 0.000000883 -0.000000024 42 1 -0.000000165 -0.000000994 0.000001013 43 1 0.000000162 -0.000001003 -0.000000532 44 1 -0.000000227 0.000000198 0.000001772 45 1 0.000000070 -0.000000585 -0.000000451 46 1 0.000000040 0.000000698 -0.000000008 47 1 0.000000090 -0.000000075 -0.000000161 48 1 -0.000000105 0.000001259 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001863 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000075 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= -8.64D-12 DEPred=-2.49D-11 R= 3.47D-01 Trust test= 3.47D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00179 0.00288 0.00355 0.00378 0.00543 Eigenvalues --- 0.00594 0.00958 0.01252 0.01499 0.01664 Eigenvalues --- 0.01817 0.01968 0.02013 0.02069 0.02080 Eigenvalues --- 0.02136 0.02143 0.02169 0.02176 0.02187 Eigenvalues --- 0.02205 0.02211 0.02212 0.02239 0.02249 Eigenvalues --- 0.02268 0.02276 0.02294 0.02424 0.02465 Eigenvalues --- 0.02517 0.02561 0.02811 0.02901 0.03905 Eigenvalues --- 0.04830 0.04932 0.05285 0.05580 0.05637 Eigenvalues --- 0.05720 0.05839 0.06022 0.06522 0.06603 Eigenvalues --- 0.07099 0.08283 0.08337 0.09395 0.12448 Eigenvalues --- 0.14436 0.14996 0.15540 0.15985 0.15996 Eigenvalues --- 0.15999 0.16000 0.16005 0.16006 0.16016 Eigenvalues --- 0.16054 0.16076 0.16224 0.16896 0.17380 Eigenvalues --- 0.17764 0.18816 0.20703 0.22022 0.22357 Eigenvalues --- 0.22675 0.23181 0.23317 0.23976 0.24216 Eigenvalues --- 0.24546 0.24739 0.24902 0.25006 0.25082 Eigenvalues --- 0.25604 0.25619 0.25845 0.26875 0.27558 Eigenvalues --- 0.28211 0.28804 0.29384 0.31127 0.31621 Eigenvalues --- 0.32221 0.33059 0.33936 0.34464 0.34506 Eigenvalues --- 0.34540 0.34598 0.34806 0.35193 0.35338 Eigenvalues --- 0.35406 0.35432 0.35462 0.35521 0.35540 Eigenvalues --- 0.35619 0.35685 0.35898 0.35956 0.36056 Eigenvalues --- 0.36345 0.41365 0.42241 0.42446 0.42533 Eigenvalues --- 0.43057 0.44764 0.45081 0.45642 0.46441 Eigenvalues --- 0.46752 0.47389 0.47633 0.47733 0.47880 Eigenvalues --- 0.48902 0.49353 0.50145 0.51355 0.52559 Eigenvalues --- 0.53680 0.53943 0.56133 0.57141 0.61421 Eigenvalues --- 0.64321 0.66657 1.26818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-6.28144940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79417791D-03 Quartic linear search produced a step of -0.37644. Iteration 1 RMS(Cart)= 0.00002163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 -0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 -0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 -0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 -0.00000 0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 -0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 -0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 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2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 -0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 -0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 -0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 0.00000 2.04330 R43 2.61631 -0.00000 -0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.296198D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726714 2.571938 2 9 0 -3.562987 -1.071729 1.753729 3 9 0 -7.004185 -1.083832 -1.411510 4 8 0 -0.860876 0.258437 -1.269401 5 7 0 -2.103450 2.031832 0.710591 6 7 0 1.541896 -1.033028 0.241346 7 7 0 -1.798967 2.729503 -0.403078 8 7 0 -3.482901 3.731114 0.711421 9 7 0 8.620913 0.986200 -1.665599 10 6 0 -1.547674 -0.221125 -0.144934 11 6 0 -0.889167 -1.576761 0.259134 12 6 0 -1.407281 0.798720 1.007984 13 6 0 -3.027265 -0.455955 -0.471874 14 6 0 -0.801479 -2.524465 -0.938166 15 6 0 0.471842 -1.400758 0.874601 16 6 0 -3.961824 -0.867181 0.477991 17 6 0 -3.505983 -0.269876 -1.770082 18 6 0 2.641014 -0.979576 1.066898 19 6 0 -5.299324 -1.084670 0.194700 20 6 0 -4.839758 -0.476107 -2.105840 21 6 0 -3.110426 2.639871 1.357020 22 6 0 2.392180 -1.322867 2.372486 23 6 0 -5.716753 -0.880300 -1.111866 24 6 0 3.933577 -0.568408 0.501217 25 6 0 -2.655865 3.736681 -0.357980 26 6 0 5.117454 -0.612709 1.250854 27 6 0 3.990429 -0.117246 -0.824687 28 6 0 6.322807 -0.213586 0.698913 29 6 0 5.191548 0.283492 -1.386926 30 6 0 6.367425 0.238927 -0.627062 31 6 0 7.609986 0.651001 -1.200515 32 1 0 -1.538709 -2.019642 1.021258 33 1 0 -0.345898 1.022473 1.144172 34 1 0 -1.815376 0.405586 1.939301 35 1 0 -0.137767 -2.106980 -1.696574 36 1 0 -1.789395 -2.680578 -1.379117 37 1 0 -0.406955 -3.493546 -0.621796 38 1 0 -1.036872 1.216808 -1.329804 39 1 0 -2.794836 0.038112 -2.528390 40 1 0 -5.988627 -1.401957 0.967899 41 1 0 -5.200508 -0.328860 -3.117466 42 1 0 -3.527700 2.261425 2.279964 43 1 0 3.074638 -1.355133 3.209625 44 1 0 -2.674828 4.499369 -1.124199 45 1 0 5.104024 -0.969953 2.275524 46 1 0 3.073667 -0.085965 -1.403046 47 1 0 7.234557 -0.252399 1.285443 48 1 0 5.227036 0.633175 -2.413322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732540 4.675545 0.000000 4 O 4.610887 4.267325 6.289843 0.000000 5 N 5.067332 3.584757 6.182869 2.934159 0.000000 6 N 2.560373 5.324344 8.704597 3.118261 4.785615 7 N 5.929263 4.713062 6.530907 2.781492 1.348967 8 N 7.147330 4.915295 6.331665 4.781020 2.188708 9 N 9.349953 12.820854 15.763669 9.517926 11.034110 10 C 3.857815 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104543 6.358261 2.388550 3.834090 12 C 3.665462 2.949879 6.381480 2.403528 1.446949 13 C 5.007365 2.370545 4.134372 2.416537 2.905296 14 C 3.915882 4.121003 6.385377 2.803174 5.017307 15 C 1.749067 4.142581 7.824176 3.020896 4.294381 16 C 5.218506 1.352190 3.587912 3.733133 3.451367 17 C 6.245472 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242585 9.959078 4.387961 5.630761 19 C 6.522255 2.333582 2.342320 4.862854 4.493588 20 C 7.387962 4.108671 2.352906 4.131669 4.659337 21 C 5.947328 3.760075 6.057398 4.198784 1.342230 22 C 1.712244 5.992491 10.132494 5.132859 5.850350 23 C 7.481950 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617125 11.115702 5.177407 6.576533 25 C 7.068708 5.329446 6.576865 4.018813 2.086508 26 C 4.705983 8.707103 12.419511 6.546068 7.708887 27 C 4.969022 8.038244 11.052610 4.886109 6.641610 28 C 6.079707 9.978877 13.521092 7.463402 8.720313 29 C 6.287104 9.399055 12.272167 6.053616 7.789305 30 C 6.764803 10.295585 13.459755 7.256812 8.761253 31 C 8.190137 11.684635 14.718293 8.480233 9.995493 32 H 2.772006 2.352181 6.055207 3.300942 4.102425 33 H 3.282719 3.886761 7.436452 2.583465 2.072628 34 H 3.387935 2.295876 6.353743 3.350894 2.058493 35 H 4.374436 4.970762 6.948078 2.510092 5.175725 36 H 4.787456 3.943189 5.453868 3.084152 5.164525 37 H 3.825923 4.633450 7.067801 3.834425 5.931539 38 H 5.200580 4.596394 6.395970 0.976267 2.442348 39 H 6.451721 4.489805 4.497199 2.318145 3.865738 40 H 6.925030 2.571052 2.606560 5.835774 5.191504 41 H 8.343608 5.192482 2.594902 4.753175 5.460646 42 H 5.848573 3.374624 6.074839 4.870514 2.131697 43 H 2.448293 6.801325 11.091040 6.176857 6.673029 44 H 8.005512 6.333122 7.070927 4.614869 3.127565 45 H 4.438825 8.683301 12.657643 7.046664 7.962878 46 H 4.892590 7.414994 10.127137 3.951847 5.979554 47 H 6.782687 10.838707 14.515737 8.504365 9.630501 48 H 7.110080 9.876007 12.391711 6.205776 8.090185 6 7 8 9 10 6 N 0.000000 7 N 5.072799 0.000000 8 N 6.940217 2.254099 0.000000 9 N 7.604354 10.639876 12.636735 0.000000 10 C 3.217739 2.972540 4.483151 10.352304 0.000000 11 C 2.491190 4.450862 5.924994 10.035685 1.560337 12 C 3.555374 2.423311 3.604869 10.380166 1.545644 13 C 4.660358 3.414761 4.374853 11.797662 1.533371 14 C 3.017787 5.374522 7.003101 10.081438 2.547822 15 C 1.296632 4.883451 6.480951 8.863269 2.551359 16 C 5.511302 4.288400 4.629058 12.897878 2.575567 17 C 5.487197 3.711991 4.708111 12.192221 2.545282 18 C 1.375665 5.969215 7.734293 6.862216 4.425934 19 C 6.841574 5.211310 5.172829 14.195852 3.864704 20 C 6.822386 4.735160 5.242015 13.547022 3.840310 21 C 6.031502 2.196793 1.321494 12.226821 3.589339 22 C 2.312736 6.456870 7.925808 7.773997 4.803508 23 C 7.385289 5.374207 5.438714 14.469247 4.330207 24 C 2.450213 6.675031 8.575210 5.392867 5.530120 25 C 6.382047 1.323146 1.351902 11.680784 4.115544 26 C 3.739035 7.857656 9.650175 4.830780 6.820959 27 C 2.823189 6.465203 8.545184 4.833850 5.580631 28 C 4.872162 8.708581 10.569424 3.508802 7.915593 29 C 4.207666 7.471160 9.567404 3.511695 6.871266 30 C 5.065346 8.540674 10.536405 2.591367 7.943103 31 C 6.460390 9.668738 11.670251 1.162168 9.259460 32 H 3.327431 4.964962 6.078411 10.930334 2.143536 33 H 2.933249 2.723847 4.167108 9.396799 2.156988 34 H 4.027895 3.299636 3.917584 11.056606 2.192822 35 H 2.780319 5.274874 7.146447 9.288874 2.819907 36 H 4.054358 5.497428 6.953279 11.040917 2.762344 37 H 3.255332 6.380586 7.964586 10.132129 3.498196 38 H 3.765677 1.930766 4.058496 9.666372 1.931964 39 H 5.256046 3.571035 4.960652 11.487497 2.702495 40 H 7.574482 6.041671 5.717767 15.035866 4.728089 41 H 7.565546 5.319020 5.839001 13.959548 4.710706 42 H 6.380454 3.225883 2.149958 12.836761 3.995458 43 H 3.356148 7.313543 8.666733 7.746664 5.822784 44 H 7.088928 2.102278 2.147719 11.841843 4.951010 45 H 4.102513 8.277208 9.913714 5.632716 7.117896 46 H 2.438703 5.715711 7.875890 5.656006 4.791441 47 H 5.840027 9.661647 11.448222 3.487802 8.898008 48 H 4.837742 7.602657 9.758291 3.493153 7.195284 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074131 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161112 3.095450 1.394543 3.839254 4.483235 17 C 3.559972 3.641991 1.396117 3.617955 4.908802 18 C 3.670325 4.422047 5.896727 4.272906 2.218035 19 C 4.437995 4.399613 2.449868 4.856646 5.819668 20 C 4.734101 4.806556 2.440365 4.676208 6.160447 21 C 4.890739 2.532265 3.596652 6.104873 5.421444 22 C 3.911260 4.560581 6.181610 4.754337 2.436683 23 C 5.066586 5.087674 2.796963 5.185881 6.520402 24 C 4.932974 5.536300 7.029429 5.321536 3.579921 25 C 5.633358 3.472238 4.210595 6.555708 6.139633 26 C 6.163797 6.680066 8.326392 6.593966 4.726975 27 C 5.207236 5.773469 7.034716 5.363764 4.112838 28 C 7.352837 7.802214 9.426205 7.666528 5.972774 29 C 6.568496 7.038863 8.302590 6.633429 5.497893 30 C 7.532609 7.964471 9.421632 7.689364 6.300909 31 C 8.906688 9.284955 10.719487 8.994730 7.711610 32 H 1.094934 2.821457 2.624949 2.153531 2.108753 33 H 2.799009 1.093227 3.462237 4.138171 2.571657 34 H 2.758718 1.090160 2.832789 4.230012 3.102875 35 H 2.161141 4.167661 3.546121 1.090867 2.735199 36 H 2.170873 4.236717 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769073 3.739956 39 H 3.742951 3.874245 2.127765 3.615119 4.931722 40 H 5.151447 5.082649 3.426008 5.639114 6.461143 41 H 5.616614 5.716586 3.426120 5.377870 7.018627 42 H 5.077133 2.872911 3.899641 6.379137 5.602050 43 H 4.946339 5.438190 7.182979 5.796188 3.496994 44 H 6.482404 4.455074 5.010487 7.271746 6.979129 45 H 6.352352 6.865272 8.598271 6.900673 4.858528 46 H 4.548556 5.164748 6.182665 4.602081 3.699439 47 H 8.294705 8.709948 10.413194 8.642026 6.871815 48 H 7.030915 7.466384 8.549205 6.963459 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630001 6.807180 0.000000 19 C 1.384363 2.782145 7.988789 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714429 4.289739 6.801737 4.473752 4.969034 22 C 6.646061 7.284092 1.372708 7.997420 8.548294 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901086 7.784278 1.469617 9.252402 9.152960 25 C 4.857976 4.332347 7.233967 5.526188 5.056875 26 C 9.115666 9.143700 2.510216 10.480814 10.508668 27 C 8.093065 7.557332 2.478433 9.395455 8.929856 28 C 10.307746 10.134309 3.778591 11.665631 11.512533 29 C 9.412024 8.723535 3.757901 10.697280 10.085679 30 C 10.446914 9.952365 4.270877 11.770312 11.326915 31 C 11.791059 11.168581 5.700055 13.099980 12.533400 32 H 2.737662 3.837112 4.307424 3.962272 4.801892 33 H 4.133946 4.488784 3.596640 5.466075 5.744832 34 H 2.891817 4.132061 4.747543 4.171618 5.127128 35 H 4.570476 3.837348 4.077921 5.591396 4.993592 36 H 3.384775 2.985132 5.339000 4.164543 3.833083 37 H 4.554604 4.616773 4.296726 5.514039 5.563908 38 H 4.020756 2.915576 4.908679 5.078327 4.234398 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640539 1.083350 3.409542 41 H 3.840761 2.165719 8.911891 3.398744 1.084071 42 H 3.636447 4.776068 7.073093 4.322422 5.333934 43 H 7.563843 8.323452 2.218187 8.904278 9.574159 44 H 5.746585 4.884023 7.942161 6.309434 5.514155 45 H 9.242905 9.538829 2.743591 10.610026 10.877455 46 H 7.324393 6.592445 2.662021 8.582376 7.954144 47 H 11.242282 11.166725 4.655877 12.608750 12.543522 48 H 9.749149 8.803117 4.626057 10.979846 10.132393 21 22 23 24 25 21 C 0.000000 22 C 6.856613 0.000000 23 C 5.027916 8.836932 0.000000 24 C 7.787390 2.539048 9.789187 0.000000 25 C 2.085868 7.650963 5.590518 7.917876 0.000000 26 C 8.848082 3.031419 11.092073 1.401956 9.051520 27 C 7.923616 3.772246 9.741361 1.401714 7.696999 28 C 9.877308 4.413749 12.193213 2.423510 9.866012 29 C 9.055636 4.954799 10.973655 2.423491 8.635110 30 C 9.976511 5.219106 12.145578 2.801503 9.681242 31 C 11.199278 6.624802 13.414721 4.230702 10.752627 32 H 4.928904 4.214641 4.827460 5.685282 6.023753 33 H 3.209968 3.808733 6.128323 4.610662 3.867729 34 H 2.647307 4.569324 5.117018 6.005598 4.132810 35 H 6.379164 4.855174 5.742100 4.875790 6.502386 36 H 6.126886 5.779574 4.328575 6.383520 6.555509 37 H 6.988796 4.638182 5.938281 5.353299 7.576502 38 H 3.680184 5.649363 5.132898 5.589723 3.148863 39 H 4.686699 7.264708 3.374555 7.403913 4.290618 40 H 4.977130 8.498061 2.161358 9.968086 6.266647 41 H 5.762190 9.422130 2.143135 9.827704 5.533407 42 H 1.081279 6.921032 5.115359 8.175729 3.145668 43 H 7.592577 1.080552 9.807615 2.948251 8.455356 44 H 3.131122 8.473477 6.180154 8.485008 1.081269 45 H 9.019516 2.736430 11.338945 2.163181 9.450060 46 H 7.300078 4.031004 8.831038 2.144392 6.966514 47 H 10.741929 5.077025 13.186273 3.407542 10.790461 48 H 9.367795 5.896310 11.124339 3.407547 8.717586 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807105 6.131720 8.072743 7.510002 8.386003 33 H 5.703807 4.896846 6.796891 6.133177 6.987126 34 H 7.040952 6.451384 8.255420 7.757298 8.577425 35 H 6.207859 4.664893 7.145790 5.849088 6.997475 36 H 7.674463 6.347002 8.729953 7.584151 8.696138 37 H 6.505777 5.547752 7.602112 6.796667 7.734572 38 H 6.919729 5.225763 7.767020 6.298219 7.501581 39 H 8.792643 6.997611 9.675239 8.071275 9.359616 40 H 11.137684 10.219854 12.371580 11.549124 12.566162 41 H 11.208172 9.474964 12.139392 10.552942 11.846585 42 H 9.168336 8.474621 10.279002 9.663518 10.509748 43 H 2.925931 4.318184 4.261150 5.319275 5.301287 44 H 9.617374 8.113476 10.319551 8.928747 10.008040 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302509 3.269920 0.000000 34 H 9.937612 2.607888 1.781051 0.000000 35 H 8.238945 3.058901 4.231624 4.727256 0.000000 36 H 9.973951 2.502294 4.707787 4.531774 1.776983 37 H 9.043425 2.480501 4.849413 4.872997 1.774874 38 H 8.666315 4.031617 2.575998 3.457050 3.462727 39 H 10.507103 4.290945 4.522607 4.588534 3.514734 40 H 13.922606 4.492900 6.144048 4.650469 6.467538 41 H 12.990135 5.778975 6.599614 6.129391 5.550856 42 H 11.779442 4.885485 3.598456 2.547988 6.810834 43 H 6.636512 5.149126 4.649643 5.350336 5.912327 44 H 10.981493 6.956383 4.760066 5.184858 7.099870 45 H 4.581505 6.841121 5.911969 7.062807 6.674337 46 H 4.600254 5.557910 4.405721 5.942696 3.805781 47 H 2.671529 8.953387 7.688209 9.097349 8.165970 48 H 2.673887 8.037977 6.623059 8.282070 6.066571 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969677 4.804738 0.000000 39 H 3.118175 4.670084 2.432359 0.000000 40 H 4.977640 6.169031 6.054523 4.949560 0.000000 41 H 4.493120 6.262728 4.787556 2.503785 4.296846 42 H 6.390146 7.160933 4.508422 5.347941 4.604134 43 H 6.817051 5.601258 6.642727 8.325664 9.336504 44 H 7.238827 8.323602 3.674287 4.678565 7.084052 45 H 7.987607 6.718175 7.449223 9.299773 11.177809 46 H 5.511983 4.933223 4.312669 5.976714 9.459301 47 H 9.717389 8.516766 8.798559 10.733986 13.276857 48 H 7.828208 7.209802 6.383666 8.044735 11.889723 41 42 43 44 45 41 H 0.000000 42 H 6.216118 0.000000 43 H 10.467253 7.585159 0.000000 44 H 5.802066 4.162224 9.279741 0.000000 45 H 11.648122 9.216750 2.267006 10.098621 0.000000 46 H 8.453414 7.915354 4.784091 7.358548 4.293678 47 H 13.191752 11.096601 4.714173 11.250849 2.456484 48 H 10.495475 10.065959 6.340640 8.890937 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757730 0.0628114 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1738148193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2610. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3267 566. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2610. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2255 2121. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000178 -0.000000984 -0.000000596 2 9 0.000000113 -0.000000889 -0.000000266 3 9 0.000000047 0.000000127 -0.000000263 4 8 -0.000000057 0.000000440 0.000000173 5 7 -0.000000212 -0.000000345 0.000000895 6 7 0.000000082 -0.000000027 -0.000000439 7 7 -0.000000163 -0.000000015 0.000001016 8 7 -0.000000331 -0.000000626 0.000001582 9 7 -0.000000096 0.000001131 0.000000269 10 6 -0.000000021 -0.000000024 -0.000000079 11 6 0.000000074 -0.000000174 -0.000000581 12 6 -0.000000008 -0.000000488 0.000000369 13 6 0.000000011 -0.000000019 -0.000000019 14 6 0.000000120 0.000000318 -0.000000894 15 6 0.000000057 -0.000000277 -0.000000507 16 6 0.000000055 -0.000000388 -0.000000379 17 6 0.000000001 0.000000466 0.000000033 18 6 0.000000106 -0.000000260 -0.000000383 19 6 0.000000057 -0.000000390 -0.000000304 20 6 0.000000012 0.000000523 -0.000000072 21 6 -0.000000125 -0.000000626 0.000001130 22 6 0.000000061 -0.000000725 -0.000000467 23 6 -0.000000005 0.000000060 -0.000000140 24 6 0.000000041 0.000000048 -0.000000248 25 6 -0.000000091 0.000000035 0.000001531 26 6 0.000000014 -0.000000209 -0.000000279 27 6 -0.000000021 0.000000551 -0.000000018 28 6 0.000000049 0.000000127 -0.000000169 29 6 -0.000000034 0.000000829 0.000000047 30 6 -0.000000058 0.000000596 0.000000044 31 6 -0.000000026 0.000000900 0.000000162 32 1 0.000000114 -0.000000475 -0.000000698 33 1 -0.000000040 -0.000000464 0.000000440 34 1 0.000000004 -0.000000839 0.000000212 35 1 0.000000090 0.000000627 -0.000000754 36 1 0.000000135 0.000000423 -0.000000953 37 1 0.000000189 0.000000203 -0.000001284 38 1 -0.000000087 0.000000443 0.000000528 39 1 -0.000000059 0.000000800 0.000000096 40 1 0.000000097 -0.000000722 -0.000000412 41 1 -0.000000042 0.000000883 -0.000000011 42 1 -0.000000073 -0.000001077 0.000000896 43 1 0.000000115 -0.000001042 -0.000000533 44 1 -0.000000290 0.000000284 0.000001779 45 1 0.000000089 -0.000000572 -0.000000423 46 1 -0.000000035 0.000000698 -0.000000051 47 1 0.000000032 -0.000000065 -0.000000179 48 1 -0.000000074 0.000001210 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001779 RMS 0.000000508 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 0.000000023 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 20 79 DE= -1.82D-11 DEPred=-1.30D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00153 0.00218 0.00301 0.00383 0.00540 Eigenvalues --- 0.00577 0.00960 0.01255 0.01499 0.01671 Eigenvalues --- 0.01818 0.01954 0.02015 0.02069 0.02080 Eigenvalues --- 0.02137 0.02144 0.02174 0.02176 0.02187 Eigenvalues --- 0.02206 0.02211 0.02212 0.02239 0.02249 Eigenvalues --- 0.02269 0.02276 0.02295 0.02426 0.02464 Eigenvalues --- 0.02518 0.02572 0.02815 0.02912 0.03907 Eigenvalues --- 0.04850 0.04935 0.05319 0.05584 0.05637 Eigenvalues --- 0.05722 0.05861 0.06036 0.06528 0.06622 Eigenvalues --- 0.07149 0.08302 0.08327 0.09402 0.12490 Eigenvalues --- 0.14698 0.14937 0.15472 0.15985 0.15995 Eigenvalues --- 0.15999 0.16000 0.16005 0.16006 0.16016 Eigenvalues --- 0.16040 0.16064 0.16215 0.16883 0.17350 Eigenvalues --- 0.17821 0.18841 0.20970 0.22023 0.22338 Eigenvalues --- 0.22671 0.23155 0.23292 0.24023 0.24241 Eigenvalues --- 0.24529 0.24751 0.24851 0.25000 0.25095 Eigenvalues --- 0.25477 0.25631 0.25852 0.26846 0.27538 Eigenvalues --- 0.28210 0.28807 0.29413 0.31067 0.31710 Eigenvalues --- 0.32236 0.33063 0.33938 0.34457 0.34506 Eigenvalues --- 0.34512 0.34595 0.34812 0.35203 0.35346 Eigenvalues --- 0.35405 0.35433 0.35468 0.35519 0.35555 Eigenvalues --- 0.35616 0.35673 0.35892 0.35991 0.36054 Eigenvalues --- 0.36375 0.41350 0.42165 0.42514 0.42573 Eigenvalues --- 0.43063 0.44637 0.45148 0.45641 0.46407 Eigenvalues --- 0.46746 0.47014 0.47530 0.47754 0.47815 Eigenvalues --- 0.48887 0.49236 0.49929 0.51348 0.52579 Eigenvalues --- 0.53754 0.54007 0.56295 0.57144 0.61458 Eigenvalues --- 0.64357 0.66930 1.26881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-8.66573371D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52760315D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 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0.00000 -3.14124 D83 3.13218 -0.00000 0.00000 -0.00000 -0.00000 3.13218 D84 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D85 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D86 -3.13412 -0.00000 0.00000 -0.00000 -0.00000 -3.13413 D87 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D88 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D89 -3.03443 0.00000 0.00000 -0.00001 -0.00001 -3.03443 D90 0.10804 -0.00000 0.00000 -0.00001 -0.00001 0.10803 D91 0.11333 -0.00000 0.00000 -0.00001 -0.00001 0.11333 D92 -3.02739 -0.00000 0.00000 -0.00001 -0.00001 -3.02740 D93 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 0.00168 0.00000 0.00000 -0.00000 -0.00000 0.00168 D95 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D96 -3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14015 D97 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D98 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D100 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D101 -3.13561 -0.00000 0.00000 -0.00000 -0.00000 -3.13562 D102 0.01473 -0.00000 0.00000 -0.00000 -0.00000 0.01473 D103 0.00511 0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 -0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 -0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14036 0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.690347D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726686 2.571944 2 9 0 -3.562991 -1.071742 1.753722 3 9 0 -7.004175 -1.083847 -1.411532 4 8 0 -0.860874 0.258456 -1.269389 5 7 0 -2.103469 2.031834 0.710605 6 7 0 1.541901 -1.033022 0.241346 7 7 0 -1.798983 2.729514 -0.403057 8 7 0 -3.482935 3.731103 0.711434 9 7 0 8.620927 0.986152 -1.665619 10 6 0 -1.547675 -0.221115 -0.144927 11 6 0 -0.889163 -1.576750 0.259137 12 6 0 -1.407292 0.798725 1.007996 13 6 0 -3.027264 -0.455952 -0.471874 14 6 0 -0.801472 -2.524450 -0.938167 15 6 0 0.471845 -1.400744 0.874604 16 6 0 -3.961824 -0.867189 0.477984 17 6 0 -3.505977 -0.269867 -1.770084 18 6 0 2.641018 -0.979564 1.066899 19 6 0 -5.299322 -1.084683 0.194686 20 6 0 -4.839749 -0.476105 -2.105849 21 6 0 -3.110455 2.639860 1.357030 22 6 0 2.392182 -1.322843 2.372490 23 6 0 -5.716746 -0.880309 -1.111880 24 6 0 3.933583 -0.568408 0.501215 25 6 0 -2.655889 3.736685 -0.357960 26 6 0 5.117458 -0.612697 1.250855 27 6 0 3.990439 -0.117269 -0.824697 28 6 0 6.322813 -0.213586 0.698910 29 6 0 5.191560 0.283457 -1.386941 30 6 0 6.367436 0.238903 -0.627073 31 6 0 7.609999 0.650963 -1.200531 32 1 0 -1.538703 -2.019637 1.021259 33 1 0 -0.345912 1.022485 1.144190 34 1 0 -1.815389 0.405585 1.939310 35 1 0 -0.137763 -2.106959 -1.696575 36 1 0 -1.789388 -2.680567 -1.379116 37 1 0 -0.406941 -3.493530 -0.621801 38 1 0 -1.036875 1.216826 -1.329787 39 1 0 -2.794829 0.038130 -2.528387 40 1 0 -5.988625 -1.401980 0.967881 41 1 0 -5.200496 -0.328854 -3.117475 42 1 0 -3.527733 2.261405 2.279968 43 1 0 3.074639 -1.355104 3.209630 44 1 0 -2.674853 4.499377 -1.124174 45 1 0 5.104026 -0.969921 2.275532 46 1 0 3.073678 -0.085996 -1.403059 47 1 0 7.234562 -0.252390 1.285443 48 1 0 5.227051 0.633121 -2.413343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429023 0.000000 3 F 8.732543 4.675546 0.000000 4 O 4.610877 4.267325 6.289843 0.000000 5 N 5.067321 3.584757 6.182868 2.934159 0.000000 6 N 2.560374 5.324350 8.704597 3.118263 4.785632 7 N 5.929250 4.713063 6.530908 2.781493 1.348967 8 N 7.147319 4.915292 6.331656 4.781019 2.188708 9 N 9.349954 12.820869 15.763669 9.517935 11.034154 10 C 3.857809 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104542 6.358260 2.388550 3.834090 12 C 3.665451 2.949880 6.381480 2.403528 1.446949 13 C 5.007363 2.370545 4.134373 2.416537 2.905294 14 C 3.915888 4.120997 6.385369 2.803177 5.017307 15 C 1.749068 4.142584 7.824176 3.020892 4.294384 16 C 5.218507 1.352190 3.587912 3.733132 3.451366 17 C 6.245470 3.614341 3.609503 2.743427 3.663151 18 C 2.536987 6.242592 9.959079 4.387959 5.630775 19 C 6.522257 2.333582 2.342320 4.862855 4.493588 20 C 7.387962 4.108671 2.352906 4.131669 4.659334 21 C 5.947319 3.760072 6.057391 4.198783 1.342230 22 C 1.712244 5.992496 10.132496 5.132851 5.850350 23 C 7.481951 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617135 11.115702 5.177409 6.576557 25 C 7.068695 5.329447 6.576864 4.018813 2.086508 26 C 4.705983 8.707112 12.419512 6.546067 7.708904 27 C 4.969022 8.038257 11.052610 4.886119 6.641650 28 C 6.079708 9.978888 13.521093 7.463403 8.720337 29 C 6.287105 9.399069 12.272167 6.053627 7.789350 30 C 6.764804 10.295599 13.459756 7.256818 8.761291 31 C 8.190138 11.684650 14.718294 8.480242 9.995535 32 H 2.772008 2.352180 6.055209 3.300943 4.102424 33 H 3.282705 3.886761 7.436452 2.583464 2.072628 34 H 3.387926 2.295877 6.353744 3.350894 2.058493 35 H 4.374443 4.970756 6.948066 2.510093 5.175725 36 H 4.787461 3.943180 5.453859 3.084159 5.164524 37 H 3.825933 4.633446 7.067797 3.834426 5.931540 38 H 5.200568 4.596394 6.395971 0.976267 2.442348 39 H 6.451718 4.489805 4.497198 2.318146 3.865735 40 H 6.925034 2.571051 2.606560 5.835774 5.191504 41 H 8.343607 5.192482 2.594902 4.753175 5.460643 42 H 5.848566 3.374618 6.074828 4.870511 2.131696 43 H 2.448292 6.801331 11.091043 6.176848 6.673027 44 H 8.005499 6.333123 7.070926 4.614870 3.127565 45 H 4.438826 8.683308 12.657644 7.046659 7.962884 46 H 4.892590 7.415008 10.127137 3.951863 5.979601 47 H 6.782687 10.838717 14.515738 8.504365 9.630522 48 H 7.110080 9.876023 12.391711 6.205791 8.090239 6 7 8 9 10 6 N 0.000000 7 N 5.072814 0.000000 8 N 6.940234 2.254099 0.000000 9 N 7.604353 10.639920 12.636796 0.000000 10 C 3.217745 2.972541 4.483148 10.352317 0.000000 11 C 2.491190 4.450863 5.924993 10.035684 1.560337 12 C 3.555389 2.423311 3.604869 10.380199 1.545644 13 C 4.660361 3.414761 4.374847 11.797670 1.533370 14 C 3.017781 5.374523 7.003097 10.081424 2.547822 15 C 1.296631 4.883452 6.480954 8.863269 2.551358 16 C 5.511306 4.288400 4.629052 12.897888 2.575567 17 C 5.487197 3.711991 4.708103 12.192223 2.545281 18 C 1.375665 5.969225 7.734310 6.862216 4.425937 19 C 6.841577 5.211311 5.172823 14.195859 3.864704 20 C 6.822385 4.735160 5.242006 13.547021 3.840310 21 C 6.031520 2.196793 1.321494 12.226876 3.589337 22 C 2.312736 6.456866 7.925811 7.773999 4.803506 23 C 7.385290 5.374208 5.438705 14.469249 4.330206 24 C 2.450213 6.675052 8.575239 5.392867 5.530127 25 C 6.382062 1.323146 1.351902 11.680838 4.115544 26 C 3.739036 7.857669 9.650198 4.830780 6.820964 27 C 2.823188 6.465243 8.545232 4.833850 5.580644 28 C 4.872162 8.708602 10.569457 3.508803 7.915599 29 C 4.207665 7.471206 9.567461 3.511694 6.871280 30 C 5.065346 8.540710 10.536454 2.591367 7.943114 31 C 6.460389 9.668779 11.670306 1.162167 9.259472 32 H 3.327430 4.964962 6.078408 10.930332 2.143537 33 H 2.933270 2.723846 4.167110 9.396837 2.156988 34 H 4.027911 3.299636 3.917584 11.056638 2.192822 35 H 2.780315 5.274875 7.146443 9.288861 2.819906 36 H 4.054354 5.497432 6.953274 11.040904 2.762345 37 H 3.255320 6.380588 7.964583 10.132102 3.498197 38 H 3.765683 1.930767 4.058495 9.666392 1.931964 39 H 5.256046 3.571034 4.960644 11.487497 2.702495 40 H 7.574484 6.041672 5.717761 15.035874 4.728089 41 H 7.565544 5.319019 5.838991 13.959544 4.710706 42 H 6.380472 3.225883 2.149958 12.836817 3.995454 43 H 3.356148 7.313536 8.666734 7.746667 5.822781 44 H 7.088943 2.102279 2.147719 11.841898 4.951011 45 H 4.102515 8.277209 9.913724 5.632716 7.117897 46 H 2.438702 5.715761 7.875944 5.656006 4.791457 47 H 5.840027 9.661663 11.448251 3.487802 8.898013 48 H 4.837741 7.602715 9.758359 3.493152 7.195300 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529497 3.898469 3.074128 0.000000 15 C 1.504035 2.895966 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839248 4.483237 17 C 3.559972 3.641991 1.396117 3.617952 4.908801 18 C 3.670325 4.422059 5.896729 4.272903 2.218035 19 C 4.437994 4.399613 2.449868 4.856638 5.819670 20 C 4.734101 4.806556 2.440365 4.676204 6.160445 21 C 4.890738 2.532265 3.596646 6.104869 5.421448 22 C 3.911260 4.560581 6.181610 4.754338 2.436683 23 C 5.066585 5.087674 2.796963 5.185875 6.520402 24 C 4.932974 5.536319 7.029434 5.321529 3.579921 25 C 5.633358 3.472238 4.210593 6.555708 6.139634 26 C 6.163797 6.680079 8.326395 6.593963 4.726976 27 C 5.207235 5.773501 7.034724 5.363749 4.112838 28 C 7.352837 7.802233 9.426209 7.666521 5.972775 29 C 6.568495 7.038898 8.302598 6.633413 5.497892 30 C 7.532608 7.964499 9.421639 7.689352 6.300909 31 C 8.906688 9.284986 10.719494 8.994717 7.711610 32 H 1.094934 2.821455 2.624952 2.153531 2.108754 33 H 2.799011 1.093227 3.462237 4.138174 2.571661 34 H 2.758719 1.090160 2.832790 4.230012 3.102880 35 H 2.161141 4.167662 3.546115 1.090867 2.735200 36 H 2.170873 4.236718 2.702654 1.093063 3.439531 37 H 2.163939 4.698978 4.014405 1.093096 2.718684 38 H 3.217230 2.403591 2.737854 3.769075 3.739953 39 H 3.742952 3.874244 2.127766 3.615119 4.931720 40 H 5.151445 5.082649 3.426008 5.639106 6.461144 41 H 5.616614 5.716585 3.426120 5.377866 7.018625 42 H 5.077130 2.872910 3.899633 6.379130 5.602054 43 H 4.946339 5.438188 7.182978 5.796191 3.496994 44 H 6.482404 4.455074 5.010486 7.271747 6.979130 45 H 6.352354 6.865277 8.598272 6.900676 4.858529 46 H 4.548555 5.164786 6.182674 4.602061 3.699438 47 H 8.294705 8.709964 10.413197 8.642022 6.871815 48 H 7.030914 7.466425 8.549216 6.963439 6.128554 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630006 6.807180 0.000000 19 C 1.384363 2.782145 7.988793 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714423 4.289731 6.801754 4.473746 4.969026 22 C 6.646064 7.284089 1.372708 7.997423 8.548293 23 C 2.368036 2.386079 8.637660 1.386769 1.385813 24 C 7.901093 7.784278 1.469617 9.252407 9.152959 25 C 4.857975 4.332344 7.233979 5.526187 5.056872 26 C 9.115671 9.143699 2.510216 10.480819 10.508667 27 C 8.093074 7.557334 2.478433 9.395461 8.929856 28 C 10.307753 10.134309 3.778592 11.665637 11.512532 29 C 9.412033 8.723538 3.757901 10.697287 10.085679 30 C 10.446923 9.952367 4.270877 11.770319 11.326915 31 C 11.791068 11.168583 5.700055 13.099987 12.533400 32 H 2.737663 3.837115 4.307424 3.962274 4.801895 33 H 4.133947 4.488783 3.596655 5.466076 5.744831 34 H 2.891818 4.132061 4.747557 4.171619 5.127128 35 H 4.570468 3.837340 4.077920 5.591387 4.993582 36 H 3.384766 2.985131 5.338998 4.164533 3.833080 37 H 4.554601 4.616772 4.296718 5.514035 5.563905 38 H 4.020756 2.915576 4.908680 5.078328 4.234399 39 H 3.349589 1.084259 6.596228 3.866306 2.150505 40 H 2.152655 3.865446 8.640543 1.083350 3.409542 41 H 3.840760 2.165719 8.911889 3.398743 1.084071 42 H 3.636438 4.776059 7.073112 4.322411 5.333923 43 H 7.563846 8.323449 2.218187 8.904282 9.574158 44 H 5.746585 4.884021 7.942172 6.309434 5.514153 45 H 9.242909 9.538828 2.743591 10.610030 10.877454 46 H 7.324403 6.592449 2.662020 8.582383 7.954145 47 H 11.242288 11.166725 4.655877 12.608755 12.543520 48 H 9.749160 8.803122 4.626057 10.979854 10.132393 21 22 23 24 25 21 C 0.000000 22 C 6.856617 0.000000 23 C 5.027908 8.836933 0.000000 24 C 7.787418 2.539048 9.789189 0.000000 25 C 2.085868 7.650961 5.590516 7.917900 0.000000 26 C 8.848105 3.031419 11.092074 1.401956 9.051537 27 C 7.923661 3.772247 9.741363 1.401714 7.697043 28 C 9.877340 4.413750 12.193214 2.423510 9.866038 29 C 9.055687 4.954800 10.973657 2.423491 8.635163 30 C 9.976556 5.219107 12.145581 2.801503 9.681285 31 C 11.199329 6.624803 13.414723 4.230702 10.752677 32 H 4.928900 4.214642 4.827463 5.685282 6.023752 33 H 3.209969 3.808732 6.128322 4.610687 3.867729 34 H 2.647307 4.569328 5.117019 6.005619 4.132810 35 H 6.379161 4.855178 5.742090 4.875785 6.502386 36 H 6.126880 5.779575 4.328567 6.383515 6.555510 37 H 6.988793 4.638183 5.938277 5.353284 7.576502 38 H 3.680183 5.649355 5.132899 5.589730 3.148863 39 H 4.686693 7.264704 3.374555 7.403911 4.290614 40 H 4.977125 8.498066 2.161358 9.968091 6.266647 41 H 5.762181 9.422128 2.143135 9.827701 5.533404 42 H 1.081279 6.921039 5.115348 8.175759 3.145668 43 H 7.592580 1.080552 9.807617 2.948252 8.455351 44 H 3.131122 8.473473 6.180153 8.485032 1.081269 45 H 9.019527 2.736431 11.338946 2.163181 9.450063 46 H 7.300129 4.031005 8.831041 2.144392 6.966567 47 H 10.741956 5.077026 13.186274 3.407542 10.790483 48 H 9.367856 5.896311 11.124341 3.407547 8.717651 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807105 6.131718 8.072742 7.510000 8.386002 33 H 5.703824 4.896886 6.796914 6.133219 6.987160 34 H 7.040968 6.451415 8.255440 7.757331 8.577454 35 H 6.207859 4.664879 7.145786 5.849073 6.997465 36 H 7.674461 6.346990 8.729948 7.584137 8.696128 37 H 6.505768 5.547725 7.602098 6.796638 7.734550 38 H 6.919732 5.225784 7.767027 6.298242 7.501597 39 H 8.792641 6.997612 9.675237 8.071276 9.359615 40 H 11.137690 10.219860 12.371586 11.549131 12.566170 41 H 11.208169 9.474961 12.139388 10.552939 11.846582 42 H 9.168362 8.474665 10.279036 9.663569 10.509794 43 H 2.925932 4.318185 4.261152 5.319276 5.301288 44 H 9.617389 8.113521 10.319577 8.928801 10.008084 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406262 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302546 3.269918 0.000000 34 H 9.937643 2.607887 1.781051 0.000000 35 H 8.238933 3.058901 4.231629 4.727258 0.000000 36 H 9.973939 2.502293 4.707790 4.531773 1.776983 37 H 9.043400 2.480502 4.849416 4.872998 1.774873 38 H 8.666334 4.031618 2.575997 3.457050 3.462728 39 H 10.507103 4.290949 4.522606 4.588534 3.514728 40 H 13.922614 4.492901 6.144048 4.650470 6.467527 41 H 12.990131 5.778979 6.599613 6.129391 5.550845 42 H 11.779494 4.885479 3.598458 2.547987 6.810829 43 H 6.636514 5.149126 4.649639 5.350338 5.912331 44 H 10.981544 6.956383 4.760065 5.184858 7.099870 45 H 4.581505 6.841122 5.911974 7.062815 6.674342 46 H 4.600254 5.557908 4.405769 5.942731 3.805759 47 H 2.671529 8.953387 7.688228 9.097367 8.165968 48 H 2.673887 8.037975 6.623108 8.282108 6.066550 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969683 4.804739 0.000000 39 H 3.118180 4.670086 2.432359 0.000000 40 H 4.977628 6.169025 6.054523 4.949560 0.000000 41 H 4.493118 6.262726 4.787556 2.503784 4.296846 42 H 6.390135 7.160927 4.508420 5.347933 4.604123 43 H 6.817052 5.601261 6.642717 8.325659 9.336509 44 H 7.238829 8.323603 3.674288 4.678562 7.084052 45 H 7.987610 6.718176 7.449219 9.299770 11.177814 46 H 5.511967 4.933190 4.312698 5.976717 9.459308 47 H 9.717386 8.516756 8.798563 10.733983 13.276863 48 H 7.828191 7.209767 6.383696 8.044738 11.889731 41 42 43 44 45 41 H 0.000000 42 H 6.216106 0.000000 43 H 10.467250 7.585165 0.000000 44 H 5.802063 4.162224 9.279735 0.000000 45 H 11.648119 9.216764 2.267005 10.098623 0.000000 46 H 8.453412 7.915403 4.784092 7.358603 4.293678 47 H 13.191748 11.096632 4.714173 11.250869 2.456484 48 H 10.495472 10.066018 6.340642 8.891006 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757733 0.0628112 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1733476529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1690. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3495 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1690. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1285 579. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000034 -0.000000897 -0.000000718 2 9 0.000000071 -0.000000858 -0.000000353 3 9 0.000000114 0.000000139 -0.000000205 4 8 -0.000000053 0.000000402 0.000000060 5 7 -0.000000130 -0.000000526 0.000000848 6 7 0.000000171 0.000000121 -0.000000380 7 7 0.000000027 0.000000161 0.000001067 8 7 -0.000000031 -0.000000356 0.000001585 9 7 -0.000000061 0.000001142 0.000000275 10 6 0.000000103 -0.000000063 0.000000029 11 6 0.000000037 -0.000000067 -0.000000491 12 6 -0.000000074 -0.000000395 0.000000395 13 6 0.000000019 0.000000022 -0.000000260 14 6 0.000000194 0.000000197 -0.000001005 15 6 0.000000133 -0.000000483 -0.000000378 16 6 -0.000000119 -0.000000508 -0.000000018 17 6 -0.000000048 0.000000461 -0.000000048 18 6 -0.000000104 -0.000000312 -0.000000494 19 6 0.000000249 -0.000000364 -0.000000143 20 6 -0.000000067 0.000000493 0.000000002 21 6 -0.000000176 -0.000000739 0.000001123 22 6 0.000000251 -0.000000789 -0.000000467 23 6 -0.000000072 0.000000127 -0.000000472 24 6 0.000000088 0.000000064 -0.000000179 25 6 -0.000000517 -0.000000148 0.000001474 26 6 0.000000022 -0.000000250 -0.000000251 27 6 -0.000000091 0.000000599 -0.000000132 28 6 -0.000000032 -0.000000006 0.000000194 29 6 -0.000000258 0.000000812 -0.000000016 30 6 -0.000000046 0.000000624 -0.000000032 31 6 0.000000122 0.000000980 0.000000057 32 1 0.000000120 -0.000000431 -0.000000713 33 1 -0.000000053 -0.000000465 0.000000445 34 1 0.000000001 -0.000000887 0.000000196 35 1 0.000000091 0.000000654 -0.000000745 36 1 0.000000128 0.000000439 -0.000000941 37 1 0.000000155 0.000000235 -0.000001259 38 1 -0.000000103 0.000000452 0.000000543 39 1 -0.000000013 0.000000786 0.000000123 40 1 0.000000050 -0.000000728 -0.000000405 41 1 -0.000000044 0.000000879 -0.000000007 42 1 -0.000000113 -0.000001053 0.000000973 43 1 0.000000138 -0.000001027 -0.000000529 44 1 -0.000000250 0.000000242 0.000001780 45 1 0.000000086 -0.000000582 -0.000000463 46 1 0.000000014 0.000000704 -0.000000023 47 1 0.000000103 -0.000000061 -0.000000176 48 1 -0.000000065 0.000001260 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001780 RMS 0.000000515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000053 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 20 80 DE= 2.77D-11 DEPred=-2.69D-12 R=-1.03D+01 Trust test=-1.03D+01 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00142 0.00271 0.00303 0.00368 0.00546 Eigenvalues --- 0.00592 0.00953 0.01241 0.01502 0.01675 Eigenvalues --- 0.01818 0.01974 0.02013 0.02069 0.02080 Eigenvalues --- 0.02136 0.02144 0.02172 0.02176 0.02188 Eigenvalues --- 0.02205 0.02211 0.02214 0.02239 0.02249 Eigenvalues --- 0.02269 0.02276 0.02293 0.02429 0.02471 Eigenvalues --- 0.02519 0.02597 0.02832 0.02915 0.03906 Eigenvalues --- 0.04853 0.04935 0.05291 0.05583 0.05637 Eigenvalues --- 0.05723 0.05861 0.06026 0.06530 0.06610 Eigenvalues --- 0.07155 0.08275 0.08327 0.09414 0.12476 Eigenvalues --- 0.14706 0.14947 0.15472 0.15984 0.15993 Eigenvalues --- 0.15998 0.16001 0.16005 0.16006 0.16016 Eigenvalues --- 0.16047 0.16061 0.16228 0.16865 0.17317 Eigenvalues --- 0.17846 0.18821 0.20928 0.22017 0.22345 Eigenvalues --- 0.22659 0.23144 0.23302 0.24003 0.24197 Eigenvalues --- 0.24549 0.24727 0.24881 0.25002 0.25099 Eigenvalues --- 0.25548 0.25709 0.25862 0.26859 0.27564 Eigenvalues --- 0.28207 0.28831 0.29401 0.31085 0.31608 Eigenvalues --- 0.32267 0.33056 0.34020 0.34458 0.34508 Eigenvalues --- 0.34513 0.34623 0.34815 0.35161 0.35354 Eigenvalues --- 0.35405 0.35436 0.35474 0.35533 0.35553 Eigenvalues --- 0.35621 0.35680 0.35887 0.35989 0.36055 Eigenvalues --- 0.36416 0.41205 0.42103 0.42512 0.42676 Eigenvalues --- 0.43058 0.44682 0.45127 0.45635 0.46502 Eigenvalues --- 0.46768 0.47353 0.47646 0.47731 0.47970 Eigenvalues --- 0.48953 0.49303 0.49929 0.51267 0.52554 Eigenvalues --- 0.53721 0.54018 0.56392 0.57110 0.61351 Eigenvalues --- 0.64361 0.67011 1.26883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-4.80936712D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42304146D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94473 -0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 -0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 -0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 0.00000 0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D3 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 -0.00000 0.00000 -0.00001 -0.00001 3.13228 D5 -2.79238 0.00000 0.00000 0.00001 0.00001 -2.79237 D6 -0.71241 -0.00000 0.00000 0.00001 0.00001 -0.71241 D7 1.41114 -0.00000 0.00000 0.00001 0.00001 1.41115 D8 3.10118 -0.00000 0.00000 0.00000 0.00000 3.10118 D9 0.00208 -0.00000 0.00000 -0.00000 -0.00000 0.00207 D10 -0.99656 0.00000 0.00000 0.00000 0.00000 -0.99656 D11 1.08634 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 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 0.000058 0.000004 NO Predicted change in Energy=-2.375056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740238 -1.726737 2.571937 2 9 0 -3.562982 -1.071716 1.753738 3 9 0 -7.004195 -1.083823 -1.411485 4 8 0 -0.860877 0.258411 -1.269416 5 7 0 -2.103431 2.031832 0.710565 6 7 0 1.541891 -1.033035 0.241348 7 7 0 -1.798946 2.729490 -0.403111 8 7 0 -3.482861 3.731130 0.711390 9 7 0 8.620894 0.986258 -1.665578 10 6 0 -1.547673 -0.221137 -0.144941 11 6 0 -0.889171 -1.576773 0.259137 12 6 0 -1.407270 0.798717 1.007967 13 6 0 -3.027267 -0.455963 -0.471872 14 6 0 -0.801488 -2.524486 -0.938156 15 6 0 0.471838 -1.400771 0.874603 16 6 0 -3.961823 -0.867176 0.478001 17 6 0 -3.505990 -0.269891 -1.770080 18 6 0 2.641009 -0.979586 1.066900 19 6 0 -5.299326 -1.084658 0.194717 20 6 0 -4.839767 -0.476117 -2.105830 21 6 0 -3.110395 2.639888 1.356996 22 6 0 2.392178 -1.322886 2.372486 23 6 0 -5.716760 -0.880296 -1.111848 24 6 0 3.933570 -0.568408 0.501221 25 6 0 -2.655832 3.736678 -0.358018 26 6 0 5.117456 -0.612762 1.250840 27 6 0 3.990409 -0.117180 -0.824661 28 6 0 6.322807 -0.213624 0.698904 29 6 0 5.191526 0.283573 -1.386896 30 6 0 6.367412 0.238957 -0.627049 31 6 0 7.609971 0.651046 -1.200497 32 1 0 -1.538715 -2.019646 1.021264 33 1 0 -0.345885 1.022464 1.144152 34 1 0 -1.815366 0.405593 1.939288 35 1 0 -0.137772 -2.107012 -1.696566 36 1 0 -1.789405 -2.680596 -1.379107 37 1 0 -0.406971 -3.493568 -0.621778 38 1 0 -1.036864 1.216783 -1.329824 39 1 0 -2.794844 0.038087 -2.528393 40 1 0 -5.988627 -1.401935 0.967923 41 1 0 -5.200522 -0.328876 -3.117455 42 1 0 -3.527667 2.261456 2.279946 43 1 0 3.074637 -1.355150 3.209625 44 1 0 -2.674792 4.499359 -1.124243 45 1 0 5.104036 -0.970063 2.275491 46 1 0 3.073640 -0.085861 -1.403007 47 1 0 7.234565 -0.252478 1.285419 48 1 0 5.227004 0.633307 -2.413274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429018 0.000000 3 F 8.732538 4.675546 0.000000 4 O 4.610897 4.267325 6.289843 0.000000 5 N 5.067346 3.584760 6.182870 2.934159 0.000000 6 N 2.560374 5.324335 8.704597 3.118259 4.785598 7 N 5.929277 4.713065 6.530909 2.781491 1.348967 8 N 7.147343 4.915306 6.331679 4.781022 2.188708 9 N 9.349953 12.820835 15.763667 9.517915 11.034058 10 C 3.857822 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358262 2.388551 3.834090 12 C 3.665475 2.949879 6.381479 2.403529 1.446949 13 C 5.007368 2.370545 4.134372 2.416536 2.905297 14 C 3.915875 4.121005 6.385383 2.803173 5.017307 15 C 1.749067 4.142575 7.824175 3.020899 4.294378 16 C 5.218505 1.352190 3.587912 3.733132 3.451370 17 C 6.245475 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242575 9.959077 4.387963 5.630748 19 C 6.522252 2.333582 2.342320 4.862854 4.493590 20 C 7.387964 4.108671 2.352906 4.131668 4.659337 21 C 5.947341 3.760085 6.057407 4.198786 1.342230 22 C 1.712244 5.992484 10.132492 5.132867 5.850352 23 C 7.481949 3.589845 1.337420 4.990098 4.985762 24 C 3.978311 7.617113 11.115700 5.177404 6.576508 25 C 7.068722 5.329454 6.576874 4.018812 2.086508 26 C 4.705983 8.707097 12.419512 6.546075 7.708890 27 C 4.969021 8.038221 11.052605 4.886088 6.641541 28 C 6.079707 9.978868 13.521093 7.463405 8.720304 29 C 6.287103 9.399031 12.272162 6.053595 7.789233 30 C 6.764802 10.295569 13.459753 7.256803 8.761210 31 C 8.190137 11.684617 14.718292 8.480223 9.995444 32 H 2.772005 2.352179 6.055204 3.300943 4.102427 33 H 3.282734 3.886758 7.436451 2.583468 2.072628 34 H 3.387947 2.295873 6.353738 3.350895 2.058493 35 H 4.374429 4.970764 6.948090 2.510092 5.175724 36 H 4.787451 3.943195 5.453876 3.084146 5.164525 37 H 3.825911 4.633449 7.067805 3.834425 5.931540 38 H 5.200591 4.596395 6.395974 0.976268 2.442347 39 H 6.451727 4.489804 4.497199 2.318144 3.865737 40 H 6.925026 2.571052 2.606559 5.835774 5.191506 41 H 8.343610 5.192482 2.594902 4.753174 5.460646 42 H 5.848586 3.374637 6.074849 4.870516 2.131697 43 H 2.448293 6.801318 11.091038 6.176865 6.673031 44 H 8.005526 6.333129 7.070937 4.614868 3.127565 45 H 4.438825 8.683303 12.657645 7.046680 7.962911 46 H 4.892588 7.414964 10.127129 3.951809 5.979454 47 H 6.782687 10.838703 14.515740 8.504374 9.630509 48 H 7.110078 9.875978 12.391705 6.205744 8.090088 6 7 8 9 10 6 N 0.000000 7 N 5.072782 0.000000 8 N 6.940197 2.254099 0.000000 9 N 7.604354 10.639820 12.636660 0.000000 10 C 3.217732 2.972539 4.483154 10.352289 0.000000 11 C 2.491191 4.450861 5.924997 10.035686 1.560337 12 C 3.555358 2.423311 3.604869 10.380129 1.545644 13 C 4.660354 3.414763 4.374862 11.797652 1.533371 14 C 3.017795 5.374520 7.003106 10.081457 2.547822 15 C 1.296632 4.883449 6.480948 8.863269 2.551358 16 C 5.511296 4.288402 4.629070 12.897865 2.575567 17 C 5.487197 3.711992 4.708120 12.192217 2.545282 18 C 1.375665 5.969202 7.734275 6.862216 4.425930 19 C 6.841571 5.211313 5.172843 14.195842 3.864704 20 C 6.822387 4.735162 5.242027 13.547021 3.840310 21 C 6.031484 2.196794 1.321494 12.226757 3.589343 22 C 2.312736 6.456873 7.925806 7.773996 4.803510 23 C 7.385288 5.374209 5.438727 14.469242 4.330207 24 C 2.450213 6.675005 8.575176 5.392867 5.530112 25 C 6.382028 1.323146 1.351902 11.680714 4.115546 26 C 3.739033 7.857660 9.650174 4.830780 6.820961 27 C 2.823191 6.465128 8.545099 4.833850 5.580607 28 C 4.872160 8.708572 10.569407 3.508803 7.915591 29 C 4.207668 7.471080 9.567311 3.511695 6.871243 30 C 5.065346 8.540628 10.536345 2.591367 7.943090 31 C 6.460390 9.668686 11.670182 1.162167 9.259446 32 H 3.327432 4.964962 6.078416 10.930336 2.143536 33 H 2.933229 2.723848 4.167106 9.396757 2.156988 34 H 4.027881 3.299636 3.917585 11.056571 2.192821 35 H 2.780325 5.274872 7.146451 9.288892 2.819908 36 H 4.054363 5.497425 6.953287 11.040934 2.762342 37 H 3.255345 6.380585 7.964590 10.132162 3.498196 38 H 3.765666 1.930763 4.058496 9.666342 1.931965 39 H 5.256048 3.571034 4.960658 11.487496 2.702495 40 H 7.574477 6.041674 5.717782 15.035854 4.728089 41 H 7.565549 5.319020 5.839012 13.959551 4.710706 42 H 6.380436 3.225884 2.149958 12.836698 3.995463 43 H 3.356149 7.313546 8.666730 7.746662 5.822787 44 H 7.088909 2.102278 2.147719 11.841767 4.951012 45 H 4.102509 8.277244 9.913749 5.632718 7.117907 46 H 2.438708 5.715600 7.875772 5.656007 4.791405 47 H 5.840025 9.661656 11.448225 3.487802 8.898011 48 H 4.837745 7.602547 9.758165 3.493153 7.195252 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529497 3.898467 3.074134 0.000000 15 C 1.504035 2.895959 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839257 4.483233 17 C 3.559972 3.641990 1.396117 3.617959 4.908803 18 C 3.670325 4.422035 5.896724 4.272910 2.218035 19 C 4.437995 4.399611 2.449868 4.856651 5.819666 20 C 4.734102 4.806555 2.440365 4.676214 6.160448 21 C 4.890742 2.532265 3.596660 6.104878 5.421441 22 C 3.911260 4.560582 6.181611 4.754335 2.436683 23 C 5.066586 5.087672 2.796963 5.185887 6.520401 24 C 4.932974 5.536280 7.029424 5.321544 3.579920 25 C 5.633359 3.472238 4.210601 6.555709 6.139630 26 C 6.163794 6.680068 8.326394 6.593959 4.726973 27 C 5.207239 5.773416 7.034700 5.363794 4.112839 28 C 7.352836 7.802207 9.426204 7.666527 5.972773 29 C 6.568499 7.038810 8.302573 6.633459 5.497894 30 C 7.532609 7.964439 9.421623 7.689379 6.300909 31 C 8.906690 9.284921 10.719477 8.994747 7.711610 32 H 1.094934 2.821458 2.624947 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138169 2.571653 34 H 2.758717 1.090160 2.832786 4.230012 3.102871 35 H 2.161141 4.167659 3.546127 1.090867 2.735198 36 H 2.170873 4.236717 2.702660 1.093063 3.439532 37 H 2.163939 4.698976 4.014408 1.093096 2.718687 38 H 3.217230 2.403590 2.737857 3.769072 3.739956 39 H 3.742952 3.874244 2.127765 3.615121 4.931725 40 H 5.151446 5.082648 3.426008 5.639119 6.461140 41 H 5.616615 5.716584 3.426120 5.377875 7.018629 42 H 5.077138 2.872911 3.899650 6.379144 5.602048 43 H 4.946339 5.438192 7.182979 5.796187 3.496994 44 H 6.482404 4.455074 5.010493 7.271747 6.979126 45 H 6.352347 6.865297 8.598278 6.900650 4.858524 46 H 4.548562 5.164671 6.182641 4.602130 3.699441 47 H 8.294703 8.709954 10.413197 8.642017 6.871813 48 H 7.030920 7.466314 8.549184 6.963502 6.128557 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629995 6.807181 0.000000 19 C 1.384363 2.782145 7.988784 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714439 4.289745 6.801720 4.473763 4.969042 22 C 6.646057 7.284094 1.372708 7.997416 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901078 7.784277 1.469617 9.252396 9.152960 25 C 4.857983 4.332353 7.233952 5.526197 5.056882 26 C 9.115664 9.143704 2.510215 10.480813 10.508672 27 C 8.093048 7.557323 2.478432 9.395442 8.929851 28 C 10.307742 10.134312 3.778591 11.665628 11.512536 29 C 9.412006 8.723527 3.757900 10.697267 10.085674 30 C 10.446903 9.952362 4.270877 11.770304 11.326915 31 C 11.791047 11.168578 5.700055 13.099971 12.533399 32 H 2.737659 3.837110 4.307424 3.962269 4.801889 33 H 4.133945 4.488785 3.596625 5.466074 5.744832 34 H 2.891813 4.132058 4.747532 4.171613 5.127124 35 H 4.570482 3.837357 4.077923 5.591404 4.993603 36 H 3.384781 2.985133 5.339003 4.164551 3.833088 37 H 4.554605 4.616775 4.296734 5.514042 5.563911 38 H 4.020759 2.915580 4.908674 5.078330 4.234402 39 H 3.349589 1.084259 6.596233 3.866306 2.150506 40 H 2.152655 3.865446 8.640532 1.083350 3.409542 41 H 3.840761 2.165719 8.911894 3.398744 1.084071 42 H 3.636459 4.776075 7.073075 4.322434 5.333942 43 H 7.563839 8.323454 2.218187 8.904274 9.574160 44 H 5.746592 4.884029 7.942146 6.309443 5.514163 45 H 9.242909 9.538837 2.743589 10.610028 10.877461 46 H 7.324369 6.592430 2.662020 8.582359 7.954135 47 H 11.242281 11.166731 4.655877 12.608750 12.543527 48 H 9.749127 8.803104 4.626057 10.979830 10.132385 21 22 23 24 25 21 C 0.000000 22 C 6.856610 0.000000 23 C 5.027925 8.836931 0.000000 24 C 7.787359 2.539047 9.789185 0.000000 25 C 2.085868 7.650963 5.590526 7.917846 0.000000 26 C 8.848081 3.031420 11.092074 1.401956 9.051523 27 C 7.923539 3.772244 9.741353 1.401714 7.696915 28 C 9.877293 4.413749 12.193213 2.423510 9.865999 29 C 9.055553 4.954797 10.973647 2.423491 8.635019 30 C 9.976459 5.219105 12.145575 2.801503 9.681187 31 C 11.199219 6.624801 13.414717 4.230702 10.752563 32 H 4.928910 4.214641 4.827457 5.685283 6.023755 33 H 3.209965 3.808735 6.128322 4.610637 3.867728 34 H 2.647308 4.569324 5.117013 6.005579 4.132810 35 H 6.379168 4.855171 5.742111 4.875797 6.502388 36 H 6.126893 5.779573 4.328582 6.383527 6.555511 37 H 6.988801 4.638180 5.938284 5.353315 7.576503 38 H 3.680185 5.649367 5.132902 5.589710 3.148862 39 H 4.686704 7.264714 3.374555 7.403915 4.290621 40 H 4.977141 8.498055 2.161357 9.968078 6.266656 41 H 5.762196 9.422133 2.143135 9.827707 5.533413 42 H 1.081279 6.921028 5.115369 8.175698 3.145668 43 H 7.592574 1.080552 9.807613 2.948250 8.455357 44 H 3.131122 8.473478 6.180163 8.484978 1.081269 45 H 9.019548 2.736433 11.338948 2.163180 9.450097 46 H 7.299973 4.031001 8.831027 2.144392 6.966394 47 H 10.741932 5.077027 13.186276 3.407542 10.790468 48 H 9.367686 5.896307 11.124328 3.407547 8.717460 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717378 3.719227 2.451973 2.453295 1.429200 32 H 6.807102 6.131724 8.072742 7.510006 8.386005 33 H 5.703810 4.896781 6.796883 6.133114 6.987088 34 H 7.040954 6.451336 8.255413 7.757249 8.577395 35 H 6.207850 4.664925 7.145787 5.849120 6.997489 36 H 7.674456 6.347028 8.729952 7.584177 8.696151 37 H 6.505769 5.547802 7.602114 6.796717 7.734600 38 H 6.919734 5.225718 7.767018 6.298173 7.501557 39 H 8.792650 6.997605 9.675245 8.071269 9.359616 40 H 11.137680 10.219840 12.371575 11.549109 12.566152 41 H 11.208178 9.474963 12.139398 10.552941 11.846588 42 H 9.168333 8.474548 10.278986 9.663440 10.509696 43 H 2.925934 4.318179 4.261151 5.319270 5.301284 44 H 9.617376 8.113390 10.319538 8.928650 10.007981 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871878 2.149926 3.399493 47 H 2.147825 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786076 0.000000 33 H 8.302469 3.269920 0.000000 34 H 9.937579 2.607890 1.781051 0.000000 35 H 8.238961 3.058901 4.231620 4.727255 0.000000 36 H 9.973966 2.502295 4.707785 4.531775 1.776983 37 H 9.043456 2.480500 4.849411 4.872996 1.774874 38 H 8.666288 4.031618 2.575999 3.457049 3.462727 39 H 10.507102 4.290943 4.522608 4.588531 3.514743 40 H 13.922595 4.492898 6.144046 4.650464 6.467545 41 H 12.990138 5.778973 6.599614 6.129387 5.550867 42 H 11.779384 4.885493 3.598453 2.547989 6.810840 43 H 6.636509 5.149126 4.649645 5.350336 5.912324 44 H 10.981424 6.956385 4.760065 5.184858 7.099870 45 H 4.581506 6.841115 5.911999 7.062831 6.674312 46 H 4.600254 5.557916 4.405628 5.942629 3.805837 47 H 2.671529 8.953385 7.688216 9.097354 8.165959 48 H 2.673887 8.037983 6.622977 8.282007 6.066617 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969674 4.804738 0.000000 39 H 3.118173 4.670087 2.432362 0.000000 40 H 4.977649 6.169033 6.054526 4.949560 0.000000 41 H 4.493124 6.262732 4.787560 2.503785 4.296846 42 H 6.390156 7.160939 4.508423 5.347946 4.604146 43 H 6.817050 5.601256 6.642731 8.325669 9.336497 44 H 7.238827 8.323603 3.674286 4.678568 7.084062 45 H 7.987586 6.718142 7.449245 9.299783 11.177809 46 H 5.512026 4.933299 4.312596 5.976702 9.459283 47 H 9.717380 8.516756 8.798566 10.733994 13.276854 48 H 7.828247 7.209871 6.383601 8.044724 11.889705 41 42 43 44 45 41 H 0.000000 42 H 6.216124 0.000000 43 H 10.467255 7.585154 0.000000 44 H 5.802073 4.162224 9.279742 0.000000 45 H 11.648128 9.216780 2.267016 10.098660 0.000000 46 H 8.453410 7.915256 4.784085 7.358425 4.293677 47 H 13.191759 11.096602 4.714176 11.250857 2.456486 48 H 10.495473 10.065856 6.340634 8.890801 4.956857 46 47 48 46 H 0.000000 47 H 4.956682 0.000000 48 H 2.484919 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628117 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1743907240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1619 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3648 231. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000215 -0.000001015 -0.000000547 2 9 0.000000063 -0.000000920 -0.000000236 3 9 0.000000111 0.000000129 -0.000000263 4 8 0.000000087 0.000000382 0.000000245 5 7 0.000000102 -0.000000407 0.000000896 6 7 -0.000000008 -0.000000010 -0.000000430 7 7 -0.000000375 -0.000000121 0.000001061 8 7 -0.000000478 -0.000000693 0.000001458 9 7 -0.000000099 0.000001093 0.000000280 10 6 -0.000000156 0.000000098 -0.000000082 11 6 0.000000093 -0.000000268 -0.000000629 12 6 -0.000000009 -0.000000461 0.000000455 13 6 0.000000021 -0.000000042 -0.000000010 14 6 0.000000107 0.000000328 -0.000000915 15 6 0.000000067 -0.000000224 -0.000000501 16 6 0.000000005 -0.000000358 -0.000000433 17 6 -0.000000021 0.000000450 -0.000000003 18 6 0.000000138 -0.000000355 -0.000000297 19 6 0.000000147 -0.000000404 -0.000000237 20 6 0.000000070 0.000000548 -0.000000095 21 6 -0.000000165 -0.000000557 0.000001017 22 6 0.000000012 -0.000000684 -0.000000531 23 6 -0.000000119 0.000000046 -0.000000132 24 6 0.000000041 0.000000020 -0.000000205 25 6 0.000000039 0.000000217 0.000001667 26 6 0.000000117 -0.000000128 -0.000000234 27 6 0.000000069 0.000000565 -0.000000257 28 6 0.000000014 0.000000104 -0.000000173 29 6 -0.000000039 0.000000801 0.000000082 30 6 -0.000000006 0.000000606 0.000000002 31 6 -0.000000177 0.000000907 0.000000209 32 1 0.000000156 -0.000000456 -0.000000707 33 1 -0.000000032 -0.000000489 0.000000408 34 1 0.000000038 -0.000000789 0.000000192 35 1 0.000000099 0.000000630 -0.000000778 36 1 0.000000158 0.000000416 -0.000000939 37 1 0.000000192 0.000000207 -0.000001291 38 1 -0.000000205 0.000000414 0.000000530 39 1 -0.000000057 0.000000822 0.000000081 40 1 0.000000087 -0.000000723 -0.000000404 41 1 -0.000000058 0.000000883 -0.000000039 42 1 -0.000000053 -0.000001075 0.000000922 43 1 0.000000119 -0.000001063 -0.000000532 44 1 -0.000000305 0.000000278 0.000001801 45 1 0.000000097 -0.000000539 -0.000000391 46 1 -0.000000022 0.000000705 -0.000000043 47 1 0.000000009 -0.000000070 -0.000000158 48 1 -0.000000092 0.000001201 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001801 RMS 0.000000512 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 0.000000051 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 20 81 DE= -2.32D-11 DEPred=-2.38D-11 R= 9.76D-01 Trust test= 9.76D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 ITU= 0 Eigenvalues --- 0.00200 0.00253 0.00304 0.00382 0.00554 Eigenvalues --- 0.00580 0.00958 0.01251 0.01501 0.01677 Eigenvalues --- 0.01819 0.01962 0.02017 0.02069 0.02081 Eigenvalues --- 0.02137 0.02144 0.02175 0.02176 0.02187 Eigenvalues --- 0.02206 0.02211 0.02214 0.02239 0.02249 Eigenvalues --- 0.02269 0.02276 0.02294 0.02426 0.02469 Eigenvalues --- 0.02519 0.02631 0.02857 0.02969 0.03910 Eigenvalues --- 0.04878 0.04936 0.05335 0.05586 0.05638 Eigenvalues --- 0.05718 0.05871 0.06039 0.06548 0.06625 Eigenvalues --- 0.07161 0.08273 0.08331 0.09400 0.12505 Eigenvalues --- 0.14479 0.14942 0.15368 0.15986 0.15993 Eigenvalues --- 0.15999 0.16001 0.16005 0.16006 0.16018 Eigenvalues --- 0.16032 0.16059 0.16214 0.16830 0.17308 Eigenvalues --- 0.17842 0.18854 0.21021 0.22002 0.22266 Eigenvalues --- 0.22654 0.23045 0.23299 0.24031 0.24202 Eigenvalues --- 0.24466 0.24732 0.24858 0.25005 0.25123 Eigenvalues --- 0.25331 0.25635 0.25861 0.26834 0.27583 Eigenvalues --- 0.28061 0.28799 0.29421 0.31000 0.31745 Eigenvalues --- 0.32084 0.33005 0.33780 0.34440 0.34498 Eigenvalues --- 0.34510 0.34568 0.34808 0.35215 0.35356 Eigenvalues --- 0.35405 0.35436 0.35470 0.35519 0.35582 Eigenvalues --- 0.35615 0.35692 0.35887 0.35977 0.36060 Eigenvalues --- 0.36341 0.41054 0.42109 0.42527 0.42610 Eigenvalues --- 0.43065 0.44428 0.45170 0.45640 0.46483 Eigenvalues --- 0.46763 0.46898 0.47570 0.47737 0.47846 Eigenvalues --- 0.48830 0.49257 0.50006 0.51379 0.52589 Eigenvalues --- 0.53750 0.54032 0.56385 0.57124 0.61434 Eigenvalues --- 0.64238 0.66967 1.26916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-6.25260096D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99921767D-03 Quartic linear search produced a step of -0.25125. Iteration 1 RMS(Cart)= 0.00001213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 -0.00000 0.00000 3.30526 R2 3.23567 -0.00000 -0.00000 0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 -0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 -0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 -0.00000 0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 -0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 -0.00000 0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 -0.00000 0.00000 2.59963 R12 2.50038 0.00000 -0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 -0.00000 0.00000 2.55472 R15 2.19618 -0.00000 -0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 -0.00000 0.00000 -0.00000 2.89765 R19 2.89033 0.00000 -0.00000 0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 -0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 -0.00000 0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 -0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 -0.00000 -0.00000 0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 -0.00000 -0.00000 0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 -0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 -0.00000 -0.00000 0.00000 0.00000 2.62061 R35 2.04723 -0.00000 -0.00000 0.00000 0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 -0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 0.00000 -0.00000 0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 -0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 0.00000 0.00000 -0.00000 0.00000 2.05081 R45 2.61807 -0.00000 -0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 -0.00000 -0.00000 0.00000 0.00000 2.64897 R48 2.04999 -0.00000 -0.00000 0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 -0.00000 0.00000 -0.00000 2.64701 R50 2.05018 0.00000 -0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 -0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 -0.00000 -0.00000 -0.00000 1.56185 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.096244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726725 2.571940 2 9 0 -3.562985 -1.071722 1.753734 3 9 0 -7.004189 -1.083829 -1.411497 4 8 0 -0.860876 0.258420 -1.269410 5 7 0 -2.103440 2.031832 0.710574 6 7 0 1.541893 -1.033032 0.241349 7 7 0 -1.798957 2.729494 -0.403100 8 7 0 -3.482878 3.731123 0.711400 9 7 0 8.620902 0.986231 -1.665589 10 6 0 -1.547673 -0.221133 -0.144938 11 6 0 -0.889169 -1.576768 0.259138 12 6 0 -1.407274 0.798719 1.007973 13 6 0 -3.027266 -0.455960 -0.471873 14 6 0 -0.801484 -2.524480 -0.938157 15 6 0 0.471840 -1.400765 0.874604 16 6 0 -3.961824 -0.867179 0.477996 17 6 0 -3.505986 -0.269886 -1.770082 18 6 0 2.641011 -0.979579 1.066901 19 6 0 -5.299325 -1.084664 0.194709 20 6 0 -4.839762 -0.476114 -2.105835 21 6 0 -3.110408 2.639882 1.357004 22 6 0 2.392178 -1.322873 2.372488 23 6 0 -5.716756 -0.880299 -1.111857 24 6 0 3.933573 -0.568407 0.501220 25 6 0 -2.655846 3.736680 -0.358004 26 6 0 5.117457 -0.612751 1.250842 27 6 0 3.990415 -0.117195 -0.824668 28 6 0 6.322809 -0.213619 0.698903 29 6 0 5.191532 0.283551 -1.386905 30 6 0 6.367417 0.238944 -0.627055 31 6 0 7.609977 0.651026 -1.200506 32 1 0 -1.538713 -2.019643 1.021264 33 1 0 -0.345891 1.022469 1.144160 34 1 0 -1.815371 0.405592 1.939293 35 1 0 -0.137767 -2.107004 -1.696565 36 1 0 -1.789400 -2.680589 -1.379109 37 1 0 -0.406967 -3.493562 -0.621779 38 1 0 -1.036868 1.216792 -1.329817 39 1 0 -2.794839 0.038096 -2.528392 40 1 0 -5.988627 -1.401946 0.967911 41 1 0 -5.200514 -0.328871 -3.117461 42 1 0 -3.527680 2.261445 2.279952 43 1 0 3.074637 -1.355135 3.209627 44 1 0 -2.674808 4.499363 -1.124227 45 1 0 5.104035 -0.970038 2.275497 46 1 0 3.073647 -0.085883 -1.403016 47 1 0 7.234565 -0.252466 1.285422 48 1 0 5.227013 0.633271 -2.413288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732540 4.675545 0.000000 4 O 4.610893 4.267325 6.289843 0.000000 5 N 5.067341 3.584760 6.182870 2.934159 0.000000 6 N 2.560374 5.324338 8.704597 3.118259 4.785605 7 N 5.929272 4.713064 6.530907 2.781492 1.348967 8 N 7.147338 4.915302 6.331673 4.781022 2.188708 9 N 9.349953 12.820843 15.763666 9.517918 11.034080 10 C 3.857820 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358261 2.388551 3.834090 12 C 3.665470 2.949880 6.381480 2.403528 1.446949 13 C 5.007368 2.370545 4.134372 2.416537 2.905297 14 C 3.915878 4.121003 6.385380 2.803175 5.017308 15 C 1.749067 4.142577 7.824176 3.020898 4.294379 16 C 5.218507 1.352190 3.587912 3.733133 3.451369 17 C 6.245475 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242579 9.959077 4.387961 5.630753 19 C 6.522254 2.333582 2.342320 4.862854 4.493590 20 C 7.387964 4.108671 2.352906 4.131669 4.659337 21 C 5.947336 3.760083 6.057405 4.198786 1.342230 22 C 1.712244 5.992487 10.132493 5.132862 5.850349 23 C 7.481951 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617118 11.115700 5.177404 6.576518 25 C 7.068716 5.329452 6.576872 4.018814 2.086508 26 C 4.705983 8.707102 12.419512 6.546073 7.708895 27 C 4.969021 8.038229 11.052605 4.886093 6.641562 28 C 6.079707 9.978873 13.521092 7.463404 8.720312 29 C 6.287103 9.399039 12.272162 6.053600 7.789256 30 C 6.764803 10.295576 13.459753 7.256805 8.761228 31 C 8.190137 11.684625 14.718291 8.480226 9.995464 32 H 2.772006 2.352178 6.055205 3.300942 4.102425 33 H 3.282727 3.886760 7.436452 2.583467 2.072629 34 H 3.387943 2.295875 6.353740 3.350894 2.058493 35 H 4.374430 4.970763 6.948087 2.510095 5.175727 36 H 4.787454 3.943191 5.453872 3.084147 5.164524 37 H 3.825916 4.633445 7.067801 3.834427 5.931540 38 H 5.200587 4.596394 6.395971 0.976267 2.442347 39 H 6.451725 4.489805 4.497199 2.318145 3.865737 40 H 6.925029 2.571052 2.606559 5.835774 5.191506 41 H 8.343610 5.192482 2.594902 4.753175 5.460645 42 H 5.848580 3.374633 6.074848 4.870515 2.131697 43 H 2.448293 6.801321 11.091039 6.176860 6.673027 44 H 8.005521 6.333127 7.070934 4.614870 3.127565 45 H 4.438825 8.683306 12.657645 7.046675 7.962908 46 H 4.892589 7.414973 10.127129 3.951817 5.979482 47 H 6.782687 10.838708 14.515739 8.504372 9.630514 48 H 7.110079 9.875987 12.391704 6.205752 8.090119 6 7 8 9 10 6 N 0.000000 7 N 5.072790 0.000000 8 N 6.940205 2.254099 0.000000 9 N 7.604354 10.639844 12.636692 0.000000 10 C 3.217734 2.972539 4.483153 10.352295 0.000000 11 C 2.491190 4.450862 5.924996 10.035686 1.560337 12 C 3.555364 2.423311 3.604869 10.380145 1.545644 13 C 4.660355 3.414761 4.374859 11.797655 1.533371 14 C 3.017792 5.374521 7.003105 10.081448 2.547823 15 C 1.296632 4.883450 6.480950 8.863269 2.551359 16 C 5.511298 4.288401 4.629065 12.897870 2.575567 17 C 5.487196 3.711990 4.708116 12.192217 2.545282 18 C 1.375665 5.969208 7.734282 6.862215 4.425931 19 C 6.841572 5.211311 5.172838 14.195845 3.864704 20 C 6.822386 4.735159 5.242022 13.547019 3.840310 21 C 6.031491 2.196793 1.321494 12.226784 3.589342 22 C 2.312736 6.456871 7.925805 7.773996 4.803509 23 C 7.385288 5.374207 5.438722 14.469243 4.330207 24 C 2.450213 6.675016 8.575190 5.392867 5.530115 25 C 6.382036 1.323146 1.351902 11.680744 4.115546 26 C 3.739033 7.857665 9.650182 4.830780 6.820962 27 C 2.823191 6.465151 8.545126 4.833850 5.580614 28 C 4.872161 8.708582 10.569420 3.508802 7.915593 29 C 4.207667 7.471107 9.567342 3.511695 6.871249 30 C 5.065346 8.540647 10.536370 2.591367 7.943095 31 C 6.460390 9.668708 11.670211 1.162167 9.259451 32 H 3.327432 4.964962 6.078413 10.930335 2.143536 33 H 2.933237 2.723849 4.167107 9.396774 2.156988 34 H 4.027887 3.299636 3.917584 11.056586 2.192821 35 H 2.780320 5.274876 7.146453 9.288882 2.819910 36 H 4.054361 5.497425 6.953283 11.040925 2.762342 37 H 3.255342 6.380586 7.964588 10.132152 3.498197 38 H 3.765671 1.930765 4.058497 9.666355 1.931964 39 H 5.256047 3.571033 4.960655 11.487495 2.702495 40 H 7.574478 6.041673 5.717777 15.035858 4.728089 41 H 7.565547 5.319018 5.839007 13.959548 4.710706 42 H 6.380442 3.225883 2.149958 12.836724 3.995461 43 H 3.356149 7.313543 8.666728 7.746662 5.822785 44 H 7.088918 2.102278 2.147719 11.841799 4.951012 45 H 4.102509 8.277241 9.913748 5.632717 7.117906 46 H 2.438708 5.715632 7.875806 5.656007 4.791414 47 H 5.840025 9.661662 11.448235 3.487801 8.898012 48 H 4.837745 7.602582 9.758205 3.493153 7.195261 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074133 0.000000 15 C 1.504035 2.895961 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839255 4.483234 17 C 3.559972 3.641991 1.396117 3.617958 4.908803 18 C 3.670325 4.422039 5.896725 4.272908 2.218035 19 C 4.437994 4.399612 2.449868 4.856647 5.819667 20 C 4.734102 4.806556 2.440365 4.676212 6.160447 21 C 4.890741 2.532265 3.596658 6.104877 5.421442 22 C 3.911260 4.560581 6.181610 4.754336 2.436683 23 C 5.066586 5.087673 2.796963 5.185885 6.520402 24 C 4.932974 5.536287 7.029426 5.321540 3.579920 25 C 5.633359 3.472238 4.210599 6.555711 6.139632 26 C 6.163795 6.680071 8.326394 6.593958 4.726974 27 C 5.207238 5.773432 7.034704 5.363785 4.112839 28 C 7.352836 7.802214 9.426205 7.666524 5.972773 29 C 6.568498 7.038827 8.302578 6.633450 5.497894 30 C 7.532609 7.964452 9.421626 7.689372 6.300909 31 C 8.906689 9.284935 10.719480 8.994740 7.711610 32 H 1.094934 2.821456 2.624948 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138170 2.571654 34 H 2.758717 1.090160 2.832787 4.230012 3.102873 35 H 2.161141 4.167661 3.546127 1.090867 2.735197 36 H 2.170873 4.236716 2.702658 1.093063 3.439532 37 H 2.163939 4.698977 4.014406 1.093096 2.718688 38 H 3.217230 2.403591 2.737855 3.769073 3.739957 39 H 3.742952 3.874244 2.127765 3.615122 4.931724 40 H 5.151446 5.082649 3.426008 5.639116 6.461141 41 H 5.616616 5.716585 3.426120 5.377874 7.018629 42 H 5.077135 2.872910 3.899647 6.379141 5.602048 43 H 4.946339 5.438189 7.182978 5.796188 3.496994 44 H 6.482405 4.455074 5.010491 7.271749 6.979128 45 H 6.352348 6.865294 8.598277 6.900653 4.858524 46 H 4.548560 5.164692 6.182646 4.602117 3.699441 47 H 8.294703 8.709958 10.413197 8.642016 6.871813 48 H 7.030919 7.466336 8.549189 6.963489 6.128557 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629998 6.807180 0.000000 19 C 1.384363 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714437 4.289743 6.801726 4.473760 4.969040 22 C 6.646059 7.284093 1.372708 7.997418 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901081 7.784276 1.469617 9.252398 9.152959 25 C 4.857981 4.332351 7.233958 5.526195 5.056880 26 C 9.115666 9.143703 2.510216 10.480814 10.508671 27 C 8.093053 7.557324 2.478433 9.395445 8.929851 28 C 10.307745 10.134311 3.778591 11.665630 11.512534 29 C 9.412011 8.723528 3.757900 10.697270 10.085674 30 C 10.446907 9.952362 4.270877 11.770306 11.326913 31 C 11.791051 11.168577 5.700055 13.099974 12.533398 32 H 2.737660 3.837111 4.307424 3.962270 4.801891 33 H 4.133946 4.488784 3.596630 5.466075 5.744832 34 H 2.891815 4.132059 4.747537 4.171615 5.127125 35 H 4.570481 3.837357 4.077920 5.591402 4.993602 36 H 3.384777 2.985132 5.339001 4.164547 3.833086 37 H 4.554602 4.616774 4.296733 5.514037 5.563909 38 H 4.020757 2.915576 4.908676 5.078328 4.234399 39 H 3.349589 1.084259 6.596231 3.866306 2.150506 40 H 2.152655 3.865446 8.640535 1.083350 3.409542 41 H 3.840761 2.165719 8.911893 3.398744 1.084071 42 H 3.636456 4.776074 7.073081 4.322431 5.333941 43 H 7.563841 8.323453 2.218187 8.904276 9.574160 44 H 5.746590 4.884027 7.942152 6.309441 5.514160 45 H 9.242910 9.538835 2.743590 10.610029 10.877460 46 H 7.324375 6.592432 2.662021 8.582362 7.954135 47 H 11.242284 11.166729 4.655877 12.608752 12.543525 48 H 9.749133 8.803106 4.626057 10.979833 10.132385 21 22 23 24 25 21 C 0.000000 22 C 6.856609 0.000000 23 C 5.027923 8.836932 0.000000 24 C 7.787371 2.539047 9.789185 0.000000 25 C 2.085868 7.650961 5.590524 7.917858 0.000000 26 C 8.848087 3.031420 11.092074 1.401956 9.051528 27 C 7.923563 3.772244 9.741354 1.401714 7.696941 28 C 9.877304 4.413750 12.193213 2.423510 9.866010 29 C 9.055580 4.954797 10.973648 2.423491 8.635049 30 C 9.976480 5.219105 12.145575 2.801503 9.681209 31 C 11.199243 6.624801 13.414717 4.230701 10.752590 32 H 4.928906 4.214641 4.827459 5.685283 6.023754 33 H 3.209966 3.808732 6.128323 4.610647 3.867729 34 H 2.647307 4.569323 5.117015 6.005587 4.132810 35 H 6.379169 4.855170 5.742109 4.875792 6.502392 36 H 6.126890 5.779574 4.328578 6.383523 6.555510 37 H 6.988799 4.638183 5.938281 5.353312 7.576505 38 H 3.680185 5.649365 5.132899 5.589715 3.148864 39 H 4.686702 7.264711 3.374555 7.403913 4.290620 40 H 4.977139 8.498058 2.161357 9.968081 6.266654 41 H 5.762194 9.422132 2.143135 9.827705 5.533412 42 H 1.081279 6.921027 5.115368 8.175710 3.145668 43 H 7.592572 1.080552 9.807614 2.948251 8.455353 44 H 3.131122 8.473476 6.180160 8.484990 1.081269 45 H 9.019546 2.736433 11.338948 2.163180 9.450094 46 H 7.300002 4.031002 8.831028 2.144392 6.966428 47 H 10.741940 5.077027 13.186275 3.407542 10.790476 48 H 9.367720 5.896308 11.124329 3.407547 8.717499 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807103 6.131723 8.072742 7.510005 8.386004 33 H 5.703814 4.896802 6.796891 6.133135 6.987104 34 H 7.040958 6.451351 8.255420 7.757266 8.577408 35 H 6.207848 4.664914 7.145783 5.849108 6.997481 36 H 7.674456 6.347019 8.729949 7.584167 8.696144 37 H 6.505770 5.547791 7.602112 6.796704 7.734592 38 H 6.919736 5.225732 7.767022 6.298188 7.501567 39 H 8.792647 6.997604 9.675242 8.071268 9.359614 40 H 11.137683 10.219843 12.371578 11.549113 12.566156 41 H 11.208175 9.474961 12.139395 10.552939 11.846585 42 H 9.168340 8.474570 10.278997 9.663465 10.509716 43 H 2.925934 4.318180 4.261151 5.319271 5.301284 44 H 9.617383 8.113417 10.319550 8.928683 10.008006 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871878 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302485 3.269919 0.000000 34 H 9.937593 2.607888 1.781051 0.000000 35 H 8.238952 3.058901 4.231623 4.727256 0.000000 36 H 9.973958 2.502296 4.707785 4.531774 1.776983 37 H 9.043446 2.480499 4.849413 4.872996 1.774874 38 H 8.666299 4.031617 2.575999 3.457049 3.462731 39 H 10.507101 4.290944 4.522608 4.588532 3.514744 40 H 13.922599 4.492898 6.144048 4.650467 6.467543 41 H 12.990135 5.778975 6.599614 6.129388 5.550866 42 H 11.779407 4.885488 3.598453 2.547988 6.810840 43 H 6.636510 5.149126 4.649641 5.350335 5.912323 44 H 10.981453 6.956384 4.760066 5.184858 7.099875 45 H 4.581506 6.841116 5.911996 7.062830 6.674313 46 H 4.600254 5.557915 4.405654 5.942648 3.805821 47 H 2.671529 8.953385 7.688220 9.097358 8.165956 48 H 2.673887 8.037982 6.623003 8.282027 6.066602 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969673 4.804740 0.000000 39 H 3.118174 4.670087 2.432359 0.000000 40 H 4.977644 6.169028 6.054524 4.949560 0.000000 41 H 4.493122 6.262730 4.787556 2.503785 4.296846 42 H 6.390152 7.160935 4.508422 5.347944 4.604144 43 H 6.817051 5.601260 6.642728 8.325666 9.336500 44 H 7.238827 8.323605 3.674287 4.678567 7.084059 45 H 7.987589 6.718149 7.449242 9.299780 11.177812 46 H 5.512013 4.933282 4.312615 5.976702 9.459287 47 H 9.717379 8.516756 8.798568 10.733991 13.276857 48 H 7.828234 7.209854 6.383621 8.044725 11.889710 41 42 43 44 45 41 H 0.000000 42 H 6.216123 0.000000 43 H 10.467254 7.585152 0.000000 44 H 5.802071 4.162224 9.279739 0.000000 45 H 11.648126 9.216778 2.267014 10.098657 0.000000 46 H 8.453408 7.915283 4.784086 7.358460 4.293677 47 H 13.191756 11.096610 4.714176 11.250865 2.456485 48 H 10.495471 10.065888 6.340636 8.890844 4.956857 46 47 48 46 H 0.000000 47 H 4.956682 0.000000 48 H 2.484919 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757727 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741460436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3648 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3128. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2893 1266. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000092 -0.000000834 -0.000000560 2 9 0.000000100 -0.000000884 -0.000000268 3 9 0.000000053 0.000000130 -0.000000262 4 8 -0.000000029 0.000000460 0.000000183 5 7 -0.000000009 -0.000000361 0.000000742 6 7 -0.000000004 -0.000000011 -0.000000310 7 7 -0.000000104 0.000000205 0.000001278 8 7 -0.000000059 -0.000000269 0.000001644 9 7 -0.000000054 0.000001168 0.000000256 10 6 0.000000010 -0.000000039 -0.000000004 11 6 0.000000115 -0.000000198 -0.000000548 12 6 -0.000000083 -0.000000520 0.000000384 13 6 0.000000070 0.000000017 -0.000000055 14 6 0.000000117 0.000000370 -0.000000897 15 6 0.000000144 -0.000000302 -0.000000622 16 6 0.000000074 -0.000000412 -0.000000246 17 6 -0.000000062 0.000000463 -0.000000071 18 6 0.000000093 -0.000000167 -0.000000403 19 6 -0.000000022 -0.000000393 -0.000000341 20 6 0.000000008 0.000000517 -0.000000062 21 6 -0.000000283 -0.000000797 0.000001045 22 6 0.000000137 -0.000000899 -0.000000577 23 6 0.000000033 0.000000086 -0.000000188 24 6 0.000000009 0.000000018 -0.000000270 25 6 -0.000000356 -0.000000290 0.000001281 26 6 0.000000022 -0.000000135 -0.000000277 27 6 0.000000018 0.000000472 -0.000000061 28 6 0.000000060 0.000000120 -0.000000266 29 6 0.000000011 0.000000843 0.000000103 30 6 0.000000015 0.000000630 0.000000020 31 6 -0.000000226 0.000000815 0.000000246 32 1 0.000000125 -0.000000513 -0.000000704 33 1 -0.000000062 -0.000000460 0.000000405 34 1 0.000000017 -0.000000848 0.000000261 35 1 0.000000079 0.000000632 -0.000000771 36 1 0.000000120 0.000000402 -0.000000958 37 1 0.000000201 0.000000215 -0.000001293 38 1 -0.000000103 0.000000411 0.000000492 39 1 -0.000000056 0.000000789 0.000000099 40 1 0.000000102 -0.000000717 -0.000000386 41 1 -0.000000026 0.000000876 0.000000019 42 1 -0.000000112 -0.000001100 0.000001007 43 1 0.000000142 -0.000001073 -0.000000507 44 1 -0.000000292 0.000000273 0.000001819 45 1 0.000000086 -0.000000570 -0.000000403 46 1 -0.000000020 0.000000735 -0.000000027 47 1 0.000000005 -0.000000083 -0.000000178 48 1 -0.000000094 0.000001228 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001819 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000032 Search for a local minimum. Step number 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 82 DE= 1.23D-11 DEPred=-1.10D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= -1 0 Eigenvalues --- 0.00148 0.00230 0.00299 0.00371 0.00543 Eigenvalues --- 0.00575 0.00957 0.01250 0.01502 0.01671 Eigenvalues --- 0.01817 0.01952 0.02015 0.02068 0.02081 Eigenvalues --- 0.02137 0.02143 0.02172 0.02176 0.02187 Eigenvalues --- 0.02205 0.02211 0.02212 0.02239 0.02249 Eigenvalues --- 0.02269 0.02276 0.02293 0.02429 0.02471 Eigenvalues --- 0.02518 0.02610 0.02835 0.02945 0.03901 Eigenvalues --- 0.04859 0.04937 0.05294 0.05583 0.05637 Eigenvalues --- 0.05718 0.05840 0.06027 0.06560 0.06608 Eigenvalues --- 0.07115 0.08257 0.08340 0.09372 0.12479 Eigenvalues --- 0.14322 0.14984 0.15374 0.15972 0.15989 Eigenvalues --- 0.15999 0.16001 0.16005 0.16006 0.16018 Eigenvalues --- 0.16030 0.16058 0.16200 0.16803 0.17295 Eigenvalues --- 0.17855 0.18815 0.20718 0.21971 0.22289 Eigenvalues --- 0.22653 0.23125 0.23262 0.23966 0.24217 Eigenvalues --- 0.24484 0.24708 0.24837 0.25001 0.25094 Eigenvalues --- 0.25336 0.25634 0.25851 0.26848 0.27579 Eigenvalues --- 0.28148 0.28758 0.29371 0.31097 0.31635 Eigenvalues --- 0.32191 0.33047 0.33627 0.34430 0.34503 Eigenvalues --- 0.34509 0.34561 0.34811 0.35079 0.35342 Eigenvalues --- 0.35405 0.35435 0.35473 0.35507 0.35548 Eigenvalues --- 0.35615 0.35692 0.35892 0.35972 0.36068 Eigenvalues --- 0.36313 0.40967 0.42162 0.42524 0.42651 Eigenvalues --- 0.43028 0.44580 0.45134 0.45643 0.46453 Eigenvalues --- 0.46543 0.46771 0.47526 0.47717 0.47836 Eigenvalues --- 0.48787 0.49267 0.50008 0.51331 0.52574 Eigenvalues --- 0.53675 0.54029 0.56244 0.57140 0.61335 Eigenvalues --- 0.64316 0.66913 1.26822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.89161615D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.47792227D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90645 -0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 -0.00000 0.00000 0.00000 0.00000 1.87477 A21 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D102 0.01473 0.00000 0.00000 0.00000 0.00000 0.01473 D103 0.00512 -0.00000 0.00000 -0.00000 -0.00000 0.00512 D104 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13048 0.00000 0.00000 0.00000 0.00000 3.13048 D112 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.450677D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726725 2.571939 2 9 0 -3.562985 -1.071717 1.753736 3 9 0 -7.004190 -1.083827 -1.411495 4 8 0 -0.860876 0.258420 -1.269410 5 7 0 -2.103438 2.031832 0.710574 6 7 0 1.541893 -1.033032 0.241348 7 7 0 -1.798954 2.729495 -0.403100 8 7 0 -3.482879 3.731122 0.711398 9 7 0 8.620901 0.986236 -1.665586 10 6 0 -1.547673 -0.221133 -0.144938 11 6 0 -0.889169 -1.576768 0.259138 12 6 0 -1.407273 0.798719 1.007973 13 6 0 -3.027266 -0.455960 -0.471873 14 6 0 -0.801485 -2.524479 -0.938158 15 6 0 0.471840 -1.400766 0.874604 16 6 0 -3.961824 -0.867176 0.477998 17 6 0 -3.505986 -0.269887 -1.770081 18 6 0 2.641011 -0.979581 1.066900 19 6 0 -5.299325 -1.084661 0.194711 20 6 0 -4.839762 -0.476116 -2.105834 21 6 0 -3.110408 2.639880 1.357003 22 6 0 2.392179 -1.322877 2.372487 23 6 0 -5.716757 -0.880298 -1.111855 24 6 0 3.933573 -0.568408 0.501220 25 6 0 -2.655847 3.736677 -0.358007 26 6 0 5.117457 -0.612752 1.250842 27 6 0 3.990415 -0.117196 -0.824668 28 6 0 6.322808 -0.213620 0.698904 29 6 0 5.191532 0.283552 -1.386904 30 6 0 6.367417 0.238946 -0.627054 31 6 0 7.609976 0.651029 -1.200504 32 1 0 -1.538713 -2.019643 1.021263 33 1 0 -0.345889 1.022469 1.144158 34 1 0 -1.815368 0.405592 1.939294 35 1 0 -0.137769 -2.107002 -1.696567 36 1 0 -1.789401 -2.680589 -1.379109 37 1 0 -0.406966 -3.493561 -0.621781 38 1 0 -1.036868 1.216791 -1.329818 39 1 0 -2.794839 0.038093 -2.528393 40 1 0 -5.988628 -1.401940 0.967914 41 1 0 -5.200515 -0.328874 -3.117461 42 1 0 -3.527680 2.261443 2.279951 43 1 0 3.074638 -1.355140 3.209626 44 1 0 -2.674809 4.499360 -1.124230 45 1 0 5.104035 -0.970040 2.275497 46 1 0 3.073647 -0.085883 -1.403016 47 1 0 7.234565 -0.252466 1.285422 48 1 0 5.227013 0.633274 -2.413287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429020 0.000000 3 F 8.732539 4.675546 0.000000 4 O 4.610893 4.267325 6.289843 0.000000 5 N 5.067340 3.584757 6.182870 2.934159 0.000000 6 N 2.560374 5.324339 8.704597 3.118259 4.785604 7 N 5.929271 4.713062 6.530908 2.781492 1.348967 8 N 7.147337 4.915297 6.331669 4.781021 2.188708 9 N 9.349953 12.820842 15.763666 9.517918 11.034076 10 C 3.857819 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104543 6.358261 2.388551 3.834090 12 C 3.665469 2.949879 6.381480 2.403528 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905296 14 C 3.915878 4.121006 6.385380 2.803173 5.017307 15 C 1.749067 4.142578 7.824175 3.020898 4.294379 16 C 5.218506 1.352190 3.587912 3.733132 3.451368 17 C 6.245474 3.614341 3.609503 2.743426 3.663155 18 C 2.536987 6.242579 9.959077 4.387961 5.630753 19 C 6.522254 2.333582 2.342320 4.862854 4.493589 20 C 7.387963 4.108671 2.352906 4.131668 4.659338 21 C 5.947335 3.760077 6.057401 4.198785 1.342230 22 C 1.712244 5.992487 10.132493 5.132863 5.850350 23 C 7.481950 3.589845 1.337420 4.990098 4.985762 24 C 3.978311 7.617118 11.115700 5.177404 6.576517 25 C 7.068716 5.329447 6.576867 4.018812 2.086508 26 C 4.705983 8.707101 12.419512 6.546073 7.708893 27 C 4.969021 8.038228 11.052605 4.886093 6.641561 28 C 6.079707 9.978873 13.521092 7.463404 8.720311 29 C 6.287103 9.399039 12.272162 6.053600 7.789254 30 C 6.764802 10.295575 13.459753 7.256805 8.761225 31 C 8.190137 11.684624 14.718291 8.480225 9.995461 32 H 2.772006 2.352181 6.055205 3.300942 4.102426 33 H 3.282727 3.886760 7.436452 2.583466 2.072628 34 H 3.387940 2.295874 6.353741 3.350895 2.058493 35 H 4.374431 4.970765 6.948086 2.510093 5.175725 36 H 4.787454 3.943195 5.453873 3.084148 5.164524 37 H 3.825916 4.633451 7.067803 3.834425 5.931539 38 H 5.200587 4.596394 6.395971 0.976267 2.442347 39 H 6.451724 4.489805 4.497199 2.318145 3.865739 40 H 6.925028 2.571052 2.606559 5.835774 5.191504 41 H 8.343609 5.192482 2.594902 4.753175 5.460647 42 H 5.848579 3.374627 6.074843 4.870514 2.131697 43 H 2.448293 6.801322 11.091039 6.176861 6.673029 44 H 8.005520 6.333122 7.070929 4.614868 3.127565 45 H 4.438825 8.683306 12.657644 7.046676 7.962907 46 H 4.892588 7.414973 10.127130 3.951817 5.979480 47 H 6.782687 10.838707 14.515739 8.504372 9.630512 48 H 7.110078 9.875987 12.391704 6.205752 8.090116 6 7 8 9 10 6 N 0.000000 7 N 5.072789 0.000000 8 N 6.940205 2.254099 0.000000 9 N 7.604354 10.639840 12.636690 0.000000 10 C 3.217734 2.972540 4.483152 10.352294 0.000000 11 C 2.491190 4.450862 5.924995 10.035685 1.560337 12 C 3.555363 2.423311 3.604869 10.380142 1.545644 13 C 4.660355 3.414762 4.374856 11.797655 1.533371 14 C 3.017791 5.374521 7.003103 10.081449 2.547822 15 C 1.296632 4.883450 6.480949 8.863269 2.551358 16 C 5.511298 4.288400 4.629061 12.897870 2.575567 17 C 5.487196 3.711993 4.708115 12.192216 2.545282 18 C 1.375665 5.969208 7.734283 6.862215 4.425931 19 C 6.841572 5.211310 5.172833 14.195845 3.864704 20 C 6.822385 4.735162 5.242020 13.547019 3.840310 21 C 6.031490 2.196794 1.321494 12.226781 3.589340 22 C 2.312736 6.456872 7.925807 7.773996 4.803509 23 C 7.385288 5.374208 5.438718 14.469243 4.330207 24 C 2.450213 6.675015 8.575190 5.392867 5.530115 25 C 6.382035 1.323146 1.351902 11.680742 4.115544 26 C 3.739033 7.857664 9.650182 4.830780 6.820962 27 C 2.823191 6.465150 8.545125 4.833850 5.580614 28 C 4.872161 8.708580 10.569420 3.508802 7.915592 29 C 4.207667 7.471105 9.567341 3.511695 6.871249 30 C 5.065346 8.540644 10.536369 2.591367 7.943094 31 C 6.460390 9.668704 11.670209 1.162168 9.259450 32 H 3.327432 4.964962 6.078412 10.930335 2.143536 33 H 2.933236 2.723847 4.167108 9.396770 2.156988 34 H 4.027885 3.299636 3.917584 11.056582 2.192822 35 H 2.780321 5.274874 7.146450 9.288884 2.819908 36 H 4.054361 5.497426 6.953282 11.040926 2.762343 37 H 3.255340 6.380586 7.964587 10.132151 3.498196 38 H 3.765671 1.930765 4.058496 9.666353 1.931964 39 H 5.256046 3.571036 4.960656 11.487494 2.702495 40 H 7.574479 6.041672 5.717771 15.035858 4.728089 41 H 7.565547 5.319021 5.839006 13.959548 4.710706 42 H 6.380442 3.225883 2.149958 12.836722 3.995460 43 H 3.356149 7.313544 8.666731 7.746662 5.822785 44 H 7.088917 2.102278 2.147719 11.841797 4.951010 45 H 4.102509 8.277240 9.913748 5.632717 7.117905 46 H 2.438707 5.715630 7.875804 5.656006 4.791413 47 H 5.840025 9.661660 11.448235 3.487801 8.898012 48 H 4.837744 7.602579 9.758203 3.493152 7.195261 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074133 0.000000 15 C 1.504035 2.895960 3.866445 2.483987 0.000000 16 C 3.161112 3.095450 1.394543 3.839257 4.483234 17 C 3.559971 3.641992 1.396117 3.617956 4.908802 18 C 3.670325 4.422039 5.896725 4.272908 2.218035 19 C 4.437995 4.399612 2.449868 4.856649 5.819667 20 C 4.734101 4.806556 2.440365 4.676211 6.160447 21 C 4.890740 2.532265 3.596654 6.104875 5.421442 22 C 3.911260 4.560581 6.181610 4.754335 2.436683 23 C 5.066586 5.087674 2.796963 5.185885 6.520401 24 C 4.932974 5.536286 7.029425 5.321540 3.579920 25 C 5.633358 3.472238 4.210596 6.555708 6.139631 26 C 6.163794 6.680070 8.326394 6.593958 4.726974 27 C 5.207238 5.773431 7.034704 5.363785 4.112839 28 C 7.352836 7.802212 9.426204 7.666524 5.972773 29 C 6.568498 7.038825 8.302577 6.633450 5.497894 30 C 7.532609 7.964450 9.421626 7.689372 6.300909 31 C 8.906689 9.284932 10.719479 8.994740 7.711610 32 H 1.094934 2.821457 2.624948 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138169 2.571654 34 H 2.758717 1.090160 2.832788 4.230012 3.102871 35 H 2.161141 4.167660 3.546126 1.090867 2.735198 36 H 2.170873 4.236717 2.702659 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718687 38 H 3.217230 2.403591 2.737855 3.769072 3.739957 39 H 3.742951 3.874245 2.127765 3.615119 4.931723 40 H 5.151447 5.082649 3.426008 5.639118 6.461141 41 H 5.616614 5.716586 3.426120 5.377872 7.018628 42 H 5.077134 2.872911 3.899644 6.379139 5.602047 43 H 4.946339 5.438190 7.182979 5.796187 3.496994 44 H 6.482403 4.455074 5.010488 7.271746 6.979127 45 H 6.352347 6.865293 8.598277 6.900653 4.858524 46 H 4.548560 5.164690 6.182646 4.602117 3.699441 47 H 8.294703 8.709956 10.413197 8.642016 6.871813 48 H 7.030919 7.466333 8.549189 6.963490 6.128557 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629998 6.807180 0.000000 19 C 1.384363 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714432 4.289742 6.801727 4.473755 4.969038 22 C 6.646059 7.284093 1.372708 7.997418 8.548294 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901081 7.784276 1.469617 9.252398 9.152959 25 C 4.857977 4.332349 7.233959 5.526189 5.056877 26 C 9.115665 9.143703 2.510215 10.480814 10.508670 27 C 8.093053 7.557324 2.478433 9.395445 8.929851 28 C 10.307744 10.134311 3.778591 11.665630 11.512534 29 C 9.412011 8.723528 3.757900 10.697271 10.085674 30 C 10.446906 9.952362 4.270876 11.770306 11.326913 31 C 11.791050 11.168577 5.700055 13.099974 12.533398 32 H 2.737661 3.837110 4.307424 3.962270 4.801890 33 H 4.133946 4.488785 3.596630 5.466075 5.744833 34 H 2.891816 4.132060 4.747535 4.171616 5.127127 35 H 4.570481 3.837354 4.077921 5.591402 4.993599 36 H 3.384780 2.985131 5.339001 4.164549 3.833085 37 H 4.554605 4.616773 4.296731 5.514041 5.563908 38 H 4.020756 2.915577 4.908676 5.078328 4.234400 39 H 3.349589 1.084259 6.596231 3.866306 2.150506 40 H 2.152655 3.865446 8.640535 1.083350 3.409542 41 H 3.840761 2.165719 8.911892 3.398744 1.084071 42 H 3.636450 4.776072 7.073082 4.322425 5.333938 43 H 7.563841 8.323453 2.218187 8.904276 9.574159 44 H 5.746586 4.884025 7.942153 6.309436 5.514157 45 H 9.242909 9.538835 2.743589 10.610029 10.877459 46 H 7.324375 6.592432 2.662020 8.582363 7.954136 47 H 11.242283 11.166729 4.655877 12.608751 12.543525 48 H 9.749133 8.803106 4.626057 10.979833 10.132385 21 22 23 24 25 21 C 0.000000 22 C 6.856611 0.000000 23 C 5.027919 8.836931 0.000000 24 C 7.787371 2.539047 9.789185 0.000000 25 C 2.085868 7.650964 5.590520 7.917858 0.000000 26 C 8.848087 3.031420 11.092074 1.401956 9.051529 27 C 7.923562 3.772244 9.741354 1.401714 7.696941 28 C 9.877304 4.413749 12.193213 2.423510 9.866010 29 C 9.055579 4.954797 10.973648 2.423491 8.635048 30 C 9.976479 5.219105 12.145575 2.801503 9.681209 31 C 11.199241 6.624800 13.414717 4.230701 10.752588 32 H 4.928905 4.214641 4.827458 5.685283 6.023753 33 H 3.209967 3.808734 6.128323 4.610646 3.867730 34 H 2.647307 4.569323 5.117017 6.005585 4.132810 35 H 6.379166 4.855171 5.742107 4.875793 6.502387 36 H 6.126889 5.779573 4.328579 6.383523 6.555508 37 H 6.988797 4.638181 5.938282 5.353309 7.576502 38 H 3.680184 5.649366 5.132899 5.589715 3.148862 39 H 4.686702 7.264711 3.374555 7.403913 4.290619 40 H 4.977133 8.498058 2.161357 9.968081 6.266648 41 H 5.762193 9.422132 2.143135 9.827705 5.533409 42 H 1.081279 6.921029 5.115363 8.175710 3.145668 43 H 7.592575 1.080552 9.807614 2.948250 8.455357 44 H 3.131122 8.473479 6.180155 8.484991 1.081269 45 H 9.019547 2.736433 11.338948 2.163180 9.450095 46 H 7.300001 4.031002 8.831028 2.144392 6.966427 47 H 10.741939 5.077026 13.186275 3.407542 10.790476 48 H 9.367717 5.896307 11.124330 3.407547 8.717497 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807103 6.131723 8.072742 7.510005 8.386004 33 H 5.703813 4.896799 6.796889 6.133132 6.987101 34 H 7.040955 6.451349 8.255416 7.757263 8.577405 35 H 6.207849 4.664915 7.145784 5.849109 6.997483 36 H 7.674456 6.347020 8.729949 7.584169 8.696145 37 H 6.505768 5.547789 7.602110 6.796703 7.734590 38 H 6.919736 5.225731 7.767022 6.298187 7.501566 39 H 8.792647 6.997604 9.675242 8.071268 9.359614 40 H 11.137683 10.219844 12.371577 11.549113 12.566155 41 H 11.208175 9.474961 12.139394 10.552939 11.846585 42 H 9.168340 8.474570 10.278997 9.663464 10.509715 43 H 2.925933 4.318180 4.261151 5.319271 5.301284 44 H 9.617384 8.113417 10.319550 8.928682 10.008005 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302482 3.269920 0.000000 34 H 9.937589 2.607889 1.781051 0.000000 35 H 8.238954 3.058901 4.231621 4.727256 0.000000 36 H 9.973959 2.502295 4.707785 4.531775 1.776983 37 H 9.043445 2.480500 4.849412 4.872997 1.774874 38 H 8.666298 4.031617 2.575999 3.457050 3.462728 39 H 10.507101 4.290943 4.522608 4.588534 3.514739 40 H 13.922598 4.492899 6.144047 4.650468 6.467544 41 H 12.990135 5.778973 6.599614 6.129390 5.550863 42 H 11.779405 4.885487 3.598455 2.547988 6.810837 43 H 6.636509 5.149126 4.649643 5.350334 5.912324 44 H 10.981452 6.956383 4.760066 5.184858 7.099871 45 H 4.581505 6.841116 5.911995 7.062827 6.674314 46 H 4.600254 5.557915 4.405651 5.942646 3.805822 47 H 2.671529 8.953385 7.688218 9.097355 8.165958 48 H 2.673887 8.037982 6.622999 8.282023 6.066603 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969674 4.804738 0.000000 39 H 3.118172 4.670084 2.432360 0.000000 40 H 4.977647 6.169032 6.054523 4.949560 0.000000 41 H 4.493121 6.262729 4.787557 2.503785 4.296846 42 H 6.390150 7.160934 4.508422 5.347944 4.604137 43 H 6.817050 5.601258 6.642730 8.325666 9.336500 44 H 7.238825 8.323602 3.674286 4.678566 7.084053 45 H 7.987589 6.718147 7.449242 9.299780 11.177811 46 H 5.512014 4.933280 4.312615 5.976702 9.459288 47 H 9.717380 8.516755 8.798568 10.733991 13.276857 48 H 7.828235 7.209852 6.383619 8.044725 11.889710 41 42 43 44 45 41 H 0.000000 42 H 6.216121 0.000000 43 H 10.467253 7.585155 0.000000 44 H 5.802069 4.162224 9.279742 0.000000 45 H 11.648125 9.216778 2.267014 10.098658 0.000000 46 H 8.453408 7.915282 4.784086 7.358459 4.293677 47 H 13.191756 11.096610 4.714175 11.250866 2.456485 48 H 10.495471 10.065886 6.340635 8.890842 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757728 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1743595887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1619 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2722 1526. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000115 -0.000001120 -0.000000601 2 9 0.000000093 -0.000000916 -0.000000263 3 9 0.000000065 0.000000122 -0.000000261 4 8 -0.000000027 0.000000452 0.000000201 5 7 0.000000029 -0.000000352 0.000000782 6 7 0.000000000 -0.000000107 -0.000000276 7 7 -0.000000531 -0.000000179 0.000000938 8 7 -0.000000545 -0.000000629 0.000001289 9 7 -0.000000033 0.000001120 0.000000244 10 6 0.000000017 -0.000000003 -0.000000070 11 6 0.000000104 -0.000000180 -0.000000522 12 6 -0.000000000 -0.000000461 0.000000365 13 6 0.000000042 0.000000004 -0.000000087 14 6 0.000000119 0.000000310 -0.000000908 15 6 0.000000166 -0.000000151 -0.000000610 16 6 0.000000043 -0.000000399 -0.000000278 17 6 -0.000000065 0.000000473 -0.000000051 18 6 0.000000051 -0.000000268 -0.000000500 19 6 0.000000029 -0.000000410 -0.000000311 20 6 0.000000012 0.000000530 -0.000000040 21 6 -0.000000039 -0.000000603 0.000001203 22 6 0.000000106 -0.000000635 -0.000000480 23 6 0.000000016 0.000000088 -0.000000216 24 6 0.000000030 0.000000030 -0.000000260 25 6 0.000000236 0.000000231 0.000001807 26 6 0.000000121 -0.000000143 -0.000000278 27 6 0.000000050 0.000000562 -0.000000142 28 6 0.000000049 0.000000178 -0.000000378 29 6 0.000000137 0.000000811 0.000000190 30 6 0.000000091 0.000000645 -0.000000046 31 6 -0.000000480 0.000000788 0.000000357 32 1 0.000000131 -0.000000490 -0.000000711 33 1 -0.000000068 -0.000000461 0.000000431 34 1 -0.000000009 -0.000000836 0.000000230 35 1 0.000000083 0.000000628 -0.000000753 36 1 0.000000133 0.000000417 -0.000000950 37 1 0.000000185 0.000000208 -0.000001292 38 1 -0.000000123 0.000000414 0.000000535 39 1 -0.000000056 0.000000806 0.000000118 40 1 0.000000097 -0.000000732 -0.000000389 41 1 -0.000000035 0.000000885 0.000000010 42 1 -0.000000106 -0.000001083 0.000000981 43 1 0.000000144 -0.000001048 -0.000000489 44 1 -0.000000309 0.000000264 0.000001812 45 1 0.000000084 -0.000000565 -0.000000383 46 1 -0.000000009 0.000000702 -0.000000025 47 1 -0.000000030 -0.000000084 -0.000000169 48 1 -0.000000112 0.000001184 0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001812 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000055 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 20 83 DE= 2.05D-11 DEPred=-2.45D-12 R=-8.35D+00 Trust test=-8.35D+00 RLast= 1.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 -1 0 Eigenvalues --- 0.00171 0.00203 0.00312 0.00373 0.00555 Eigenvalues --- 0.00576 0.00960 0.01256 0.01500 0.01670 Eigenvalues --- 0.01819 0.01950 0.02014 0.02068 0.02080 Eigenvalues --- 0.02137 0.02143 0.02174 0.02176 0.02187 Eigenvalues --- 0.02206 0.02211 0.02213 0.02239 0.02249 Eigenvalues --- 0.02269 0.02276 0.02295 0.02425 0.02471 Eigenvalues --- 0.02518 0.02608 0.02869 0.03108 0.03905 Eigenvalues --- 0.04867 0.04938 0.05295 0.05582 0.05637 Eigenvalues --- 0.05718 0.05853 0.06033 0.06566 0.06615 Eigenvalues --- 0.07163 0.08275 0.08322 0.09391 0.12497 Eigenvalues --- 0.14469 0.14944 0.15338 0.15984 0.15991 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16016 Eigenvalues --- 0.16026 0.16071 0.16195 0.16824 0.17349 Eigenvalues --- 0.17843 0.18883 0.20992 0.22012 0.22282 Eigenvalues --- 0.22671 0.23050 0.23279 0.24021 0.24212 Eigenvalues --- 0.24488 0.24735 0.24854 0.25003 0.25109 Eigenvalues --- 0.25441 0.25631 0.25852 0.26823 0.27573 Eigenvalues --- 0.28076 0.28792 0.29406 0.31118 0.31711 Eigenvalues --- 0.32121 0.33090 0.33853 0.34444 0.34504 Eigenvalues --- 0.34512 0.34558 0.34809 0.35150 0.35336 Eigenvalues --- 0.35405 0.35441 0.35472 0.35516 0.35565 Eigenvalues --- 0.35617 0.35686 0.35882 0.35953 0.36074 Eigenvalues --- 0.36322 0.41485 0.42464 0.42507 0.42598 Eigenvalues --- 0.43088 0.44236 0.45106 0.45631 0.46136 Eigenvalues --- 0.46705 0.46887 0.47510 0.47741 0.47823 Eigenvalues --- 0.48905 0.49314 0.50060 0.51447 0.52578 Eigenvalues --- 0.53759 0.54000 0.56333 0.57136 0.61381 Eigenvalues --- 0.64186 0.66994 1.26923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-5.62265864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70667640D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 -0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 -0.00000 0.00000 0.00000 0.00000 1.94474 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 -0.00000 0.00000 0.00000 0.00000 1.93101 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 -0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05251 -0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 -0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 -0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A59 2.25213 0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 A61 2.08619 -0.00000 0.00000 -0.00000 -0.00000 2.08619 A62 2.12735 0.00000 0.00000 -0.00000 -0.00000 2.12735 A63 2.12710 0.00000 0.00000 0.00000 0.00000 2.12710 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A66 2.00426 0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A68 2.15643 -0.00000 0.00000 -0.00000 -0.00000 2.15643 A69 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A71 2.07382 0.00000 0.00000 -0.00000 -0.00000 2.07382 A72 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 0.00000 0.00000 -0.00000 -0.00000 2.10384 A75 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A76 2.10118 -0.00000 0.00000 -0.00000 -0.00000 2.10118 A77 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 -0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D3 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D4 3.13228 -0.00000 0.00000 0.00000 0.00000 3.13228 D5 -2.79238 -0.00000 0.00000 -0.00000 -0.00000 -2.79238 D6 -0.71241 -0.00000 0.00000 -0.00000 -0.00000 -0.71241 D7 1.41114 0.00000 0.00000 -0.00000 -0.00000 1.41114 D8 3.10118 0.00000 0.00000 0.00000 0.00000 3.10118 D9 0.00207 0.00000 0.00000 0.00000 0.00000 0.00208 D10 -0.99656 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.285867D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726690 2.571944 2 9 0 -3.562990 -1.071741 1.753724 3 9 0 -7.004178 -1.083848 -1.411527 4 8 0 -0.860874 0.258449 -1.269392 5 7 0 -2.103464 2.031835 0.710597 6 7 0 1.541899 -1.033024 0.241347 7 7 0 -1.798983 2.729507 -0.403070 8 7 0 -3.482920 3.731112 0.711428 9 7 0 8.620922 0.986164 -1.665614 10 6 0 -1.547675 -0.221119 -0.144929 11 6 0 -0.889164 -1.576754 0.259138 12 6 0 -1.407290 0.798725 1.007992 13 6 0 -3.027264 -0.455954 -0.471874 14 6 0 -0.801474 -2.524455 -0.938164 15 6 0 0.471844 -1.400747 0.874605 16 6 0 -3.961824 -0.867189 0.477986 17 6 0 -3.505979 -0.269872 -1.770084 18 6 0 2.641017 -0.979565 1.066900 19 6 0 -5.299322 -1.084683 0.194689 20 6 0 -4.839751 -0.476109 -2.105846 21 6 0 -3.110442 2.639870 1.357026 22 6 0 2.392180 -1.322845 2.372491 23 6 0 -5.716748 -0.880310 -1.111877 24 6 0 3.933581 -0.568407 0.501216 25 6 0 -2.655880 3.736684 -0.357971 26 6 0 5.117459 -0.612715 1.250850 27 6 0 3.990433 -0.117246 -0.824688 28 6 0 6.322814 -0.213601 0.698906 29 6 0 5.191553 0.283483 -1.386930 30 6 0 6.367432 0.238910 -0.627069 31 6 0 7.609995 0.650973 -1.200526 32 1 0 -1.538705 -2.019639 1.021260 33 1 0 -0.345909 1.022482 1.144184 34 1 0 -1.815387 0.405588 1.939307 35 1 0 -0.137764 -2.106967 -1.696572 36 1 0 -1.789390 -2.680572 -1.379113 37 1 0 -0.406944 -3.493535 -0.621796 38 1 0 -1.036877 1.216818 -1.329794 39 1 0 -2.794832 0.038123 -2.528388 40 1 0 -5.988625 -1.401978 0.967886 41 1 0 -5.200499 -0.328859 -3.117473 42 1 0 -3.527716 2.261421 2.279969 43 1 0 3.074638 -1.355104 3.209631 44 1 0 -2.674846 4.499373 -1.124188 45 1 0 5.104030 -0.969959 2.275521 46 1 0 3.073670 -0.085959 -1.403045 47 1 0 7.234565 -0.252421 1.285434 48 1 0 5.227041 0.633165 -2.413327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732542 4.675546 0.000000 4 O 4.610879 4.267325 6.289844 0.000000 5 N 5.067324 3.584761 6.182870 2.934158 0.000000 6 N 2.560374 5.324348 8.704597 3.118262 4.785628 7 N 5.929254 4.713063 6.530905 2.781491 1.348967 8 N 7.147322 4.915301 6.331669 4.781021 2.188708 9 N 9.349953 12.820864 15.763668 9.517932 11.034141 10 C 3.857810 2.896538 5.667626 1.402176 2.473182 11 C 2.833110 3.104541 6.358260 2.388550 3.834091 12 C 3.665454 2.949881 6.381481 2.403527 1.446949 13 C 5.007363 2.370545 4.134373 2.416537 2.905295 14 C 3.915887 4.120997 6.385371 2.803176 5.017307 15 C 1.749068 4.142582 7.824176 3.020892 4.294383 16 C 5.218507 1.352190 3.587912 3.733132 3.451369 17 C 6.245470 3.614341 3.609503 2.743427 3.663152 18 C 2.536987 6.242590 9.959079 4.387959 5.630771 19 C 6.522256 2.333582 2.342320 4.862855 4.493590 20 C 7.387962 4.108671 2.352906 4.131669 4.659335 21 C 5.947321 3.760082 6.057403 4.198785 1.342230 22 C 1.712244 5.992494 10.132495 5.132852 5.850349 23 C 7.481951 3.589845 1.337420 4.990099 4.985762 24 C 3.978312 7.617132 11.115702 5.177407 6.576550 25 C 7.068699 5.329452 6.576868 4.018813 2.086508 26 C 4.705983 8.707111 12.419512 6.546069 7.708907 27 C 4.969022 8.038251 11.052609 4.886112 6.641629 28 C 6.079707 9.978886 13.521093 7.463404 8.720337 29 C 6.287104 9.399063 12.272166 6.053621 7.789328 30 C 6.764803 10.295595 13.459755 7.256816 8.761279 31 C 8.190137 11.684645 14.718293 8.480238 9.995522 32 H 2.772008 2.352179 6.055209 3.300943 4.102426 33 H 3.282708 3.886762 7.436452 2.583463 2.072628 34 H 3.387930 2.295879 6.353744 3.350894 2.058493 35 H 4.374441 4.970756 6.948069 2.510092 5.175724 36 H 4.787460 3.943180 5.453861 3.084157 5.164525 37 H 3.825931 4.633445 7.067797 3.834425 5.931540 38 H 5.200572 4.596394 6.395970 0.976267 2.442347 39 H 6.451720 4.489805 4.497198 2.318147 3.865735 40 H 6.925032 2.571051 2.606561 5.835774 5.191507 41 H 8.343607 5.192482 2.594902 4.753176 5.460643 42 H 5.848566 3.374633 6.074846 4.870514 2.131696 43 H 2.448292 6.801329 11.091042 6.176849 6.673025 44 H 8.005503 6.333127 7.070929 4.614869 3.127565 45 H 4.438825 8.683310 12.657645 7.046664 7.962896 46 H 4.892590 7.414999 10.127135 3.951850 5.979569 47 H 6.782687 10.838717 14.515738 8.504367 9.630527 48 H 7.110079 9.876015 12.391709 6.205781 8.090209 6 7 8 9 10 6 N 0.000000 7 N 5.072811 0.000000 8 N 6.940229 2.254099 0.000000 9 N 7.604353 10.639910 12.636774 0.000000 10 C 3.217743 2.972539 4.483152 10.352313 0.000000 11 C 2.491190 4.450862 5.924996 10.035684 1.560337 12 C 3.555386 2.423311 3.604870 10.380190 1.545644 13 C 4.660359 3.414758 4.374854 11.797668 1.533370 14 C 3.017782 5.374520 7.003101 10.081427 2.547822 15 C 1.296631 4.883452 6.480954 8.863268 2.551358 16 C 5.511304 4.288399 4.629062 12.897885 2.575566 17 C 5.487197 3.711986 4.708110 12.192222 2.545282 18 C 1.375665 5.969223 7.734303 6.862215 4.425936 19 C 6.841576 5.211309 5.172835 14.195856 3.864704 20 C 6.822385 4.735155 5.242016 13.547021 3.840310 21 C 6.031515 2.196793 1.321494 12.226856 3.589341 22 C 2.312736 6.456868 7.925807 7.773997 4.803506 23 C 7.385289 5.374205 5.438717 14.469248 4.330206 24 C 2.450213 6.675047 8.575228 5.392866 5.530125 25 C 6.382058 1.323145 1.351902 11.680821 4.115545 26 C 3.739035 7.857675 9.650198 4.830779 6.820965 27 C 2.823190 6.465222 8.545204 4.833849 5.580637 28 C 4.872161 8.708606 10.569453 3.508802 7.915599 29 C 4.207666 7.471185 9.567431 3.511694 6.871273 30 C 5.065346 8.540701 10.536436 2.591366 7.943111 31 C 6.460389 9.668769 11.670286 1.162168 9.259468 32 H 3.327430 4.964962 6.078413 10.930332 2.143537 33 H 2.933265 2.723848 4.167108 9.396827 2.156988 34 H 4.027908 3.299636 3.917584 11.056630 2.192823 35 H 2.780316 5.274872 7.146447 9.288864 2.819906 36 H 4.054355 5.497428 6.953280 11.040907 2.762345 37 H 3.255322 6.380585 7.964587 10.132109 3.498197 38 H 3.765683 1.930764 4.058496 9.666388 1.931964 39 H 5.256047 3.571028 4.960650 11.487497 2.702496 40 H 7.574483 6.041671 5.717774 15.035871 4.728088 41 H 7.565544 5.319013 5.839001 13.959544 4.710706 42 H 6.380466 3.225883 2.149958 12.836795 3.995459 43 H 3.356148 7.313538 8.666728 7.746665 5.822781 44 H 7.088939 2.102279 2.147719 11.841881 4.951011 45 H 4.102513 8.277226 9.913736 5.632716 7.117901 46 H 2.438705 5.715727 7.875906 5.656005 4.791446 47 H 5.840026 9.661673 11.448253 3.487802 8.898015 48 H 4.837742 7.602683 9.758319 3.493152 7.195291 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529496 3.898469 3.074128 0.000000 15 C 1.504035 2.895965 3.866445 2.483987 0.000000 16 C 3.161110 3.095451 1.394543 3.839248 4.483236 17 C 3.559972 3.641990 1.396117 3.617953 4.908801 18 C 3.670325 4.422056 5.896728 4.272904 2.218035 19 C 4.437994 4.399614 2.449869 4.856639 5.819669 20 C 4.734101 4.806555 2.440365 4.676205 6.160445 21 C 4.890741 2.532265 3.596654 6.104874 5.421447 22 C 3.911260 4.560581 6.181609 4.754338 2.436683 23 C 5.066585 5.087674 2.796963 5.185876 6.520401 24 C 4.932974 5.536314 7.029432 5.321530 3.579920 25 C 5.633359 3.472238 4.210596 6.555709 6.139634 26 C 6.163796 6.680082 8.326396 6.593959 4.726975 27 C 5.207236 5.773486 7.034719 5.363758 4.112838 28 C 7.352836 7.802234 9.426209 7.666519 5.972774 29 C 6.568496 7.038882 8.302593 6.633422 5.497893 30 C 7.532608 7.964491 9.421637 7.689355 6.300909 31 C 8.906688 9.284978 10.719492 8.994720 7.711609 32 H 1.094934 2.821457 2.624951 2.153530 2.108754 33 H 2.799011 1.093227 3.462236 4.138173 2.571659 34 H 2.758721 1.090160 2.832790 4.230014 3.102880 35 H 2.161141 4.167662 3.546116 1.090867 2.735200 36 H 2.170873 4.236718 2.702655 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718685 38 H 3.217230 2.403592 2.737853 3.769074 3.739955 39 H 3.742953 3.874244 2.127766 3.615120 4.931721 40 H 5.151444 5.082650 3.426008 5.639107 6.461143 41 H 5.616614 5.716584 3.426120 5.377867 7.018626 42 H 5.077135 2.872910 3.899644 6.379137 5.602053 43 H 4.946339 5.438187 7.182977 5.796191 3.496994 44 H 6.482405 4.455075 5.010488 7.271746 6.979130 45 H 6.352352 6.865287 8.598274 6.900667 4.858527 46 H 4.548557 5.164762 6.182667 4.602077 3.699439 47 H 8.294704 8.709968 10.413198 8.642017 6.871814 48 H 7.030915 7.466404 8.549209 6.963452 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630004 6.807180 0.000000 19 C 1.384364 2.782145 7.988791 0.000000 20 C 2.756789 1.390762 8.141356 2.423641 0.000000 21 C 3.714435 4.289739 6.801747 4.473759 4.969036 22 C 6.646063 7.284090 1.372708 7.997422 8.548293 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901090 7.784278 1.469616 9.252405 9.152959 25 C 4.857979 4.332346 7.233975 5.526193 5.056875 26 C 9.115671 9.143701 2.510216 10.480819 10.508668 27 C 8.093069 7.557332 2.478432 9.395458 8.929854 28 C 10.307752 10.134310 3.778591 11.665636 11.512532 29 C 9.412028 8.723536 3.757900 10.697284 10.085678 30 C 10.446920 9.952366 4.270877 11.770316 11.326914 31 C 11.791065 11.168582 5.700055 13.099985 12.533399 32 H 2.737662 3.837115 4.307424 3.962273 4.801895 33 H 4.133947 4.488783 3.596651 5.466076 5.744831 34 H 2.891819 4.132061 4.747555 4.171619 5.127128 35 H 4.570469 3.837342 4.077921 5.591388 4.993585 36 H 3.384767 2.985132 5.338999 4.164534 3.833081 37 H 4.554601 4.616772 4.296720 5.514035 5.563906 38 H 4.020755 2.915574 4.908681 5.078327 4.234397 39 H 3.349589 1.084259 6.596229 3.866306 2.150505 40 H 2.152655 3.865446 8.640541 1.083350 3.409542 41 H 3.840760 2.165719 8.911889 3.398743 1.084071 42 H 3.636454 4.776070 7.073103 4.322430 5.333937 43 H 7.563845 8.323449 2.218187 8.904281 9.574158 44 H 5.746588 4.884021 7.942168 6.309438 5.514154 45 H 9.242911 9.538830 2.743591 10.610031 10.877456 46 H 7.324396 6.592444 2.662020 8.582378 7.954142 47 H 11.242288 11.166726 4.655876 12.608756 12.543522 48 H 9.749154 8.803118 4.626057 10.979849 10.132391 21 22 23 24 25 21 C 0.000000 22 C 6.856612 0.000000 23 C 5.027920 8.836933 0.000000 24 C 7.787407 2.539047 9.789188 0.000000 25 C 2.085868 7.650959 5.590521 7.917892 0.000000 26 C 8.848104 3.031420 11.092075 1.401956 9.051540 27 C 7.923635 3.772246 9.741361 1.401714 7.697018 28 C 9.877335 4.413750 12.193215 2.423510 9.866038 29 C 9.055661 4.954799 10.973655 2.423491 8.635136 30 C 9.976540 5.219106 12.145579 2.801503 9.681271 31 C 11.199310 6.624802 13.414722 4.230701 10.752660 32 H 4.928906 4.214642 4.827462 5.685282 6.023754 33 H 3.209967 3.808731 6.128322 4.610680 3.867729 34 H 2.647307 4.569327 5.117019 6.005614 4.132810 35 H 6.379164 4.855177 5.742092 4.875786 6.502386 36 H 6.126887 5.779575 4.328568 6.383516 6.555511 37 H 6.988798 4.638184 5.938278 5.353288 7.576503 38 H 3.680184 5.649358 5.132897 5.589730 3.148863 39 H 4.686699 7.264705 3.374555 7.403912 4.290615 40 H 4.977138 8.498064 2.161358 9.968089 6.266653 41 H 5.762190 9.422128 2.143135 9.827701 5.533406 42 H 1.081279 6.921033 5.115365 8.175747 3.145668 43 H 7.592574 1.080552 9.807616 2.948252 8.455350 44 H 3.131122 8.473473 6.180155 8.485024 1.081269 45 H 9.019537 2.736432 11.338947 2.163181 9.450078 46 H 7.300094 4.031004 8.831037 2.144392 6.966529 47 H 10.741957 5.077026 13.186275 3.407542 10.790489 48 H 9.367820 5.896309 11.124338 3.407547 8.717613 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424367 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429199 32 H 6.807103 6.131720 8.072742 7.510002 8.386002 33 H 5.703827 4.896867 6.796914 6.133201 6.987151 34 H 7.040971 6.451401 8.255441 7.757318 8.577447 35 H 6.207854 4.664888 7.145783 5.849082 6.997468 36 H 7.674457 6.346998 8.729946 7.584145 8.696131 37 H 6.505763 5.547740 7.602096 6.796652 7.734556 38 H 6.919737 5.225773 7.767031 6.298231 7.501594 39 H 8.792643 6.997610 9.675239 8.071275 9.359616 40 H 11.137689 10.219856 12.371585 11.549127 12.566167 41 H 11.208170 9.474961 12.139389 10.552938 11.846582 42 H 9.168358 8.474640 10.279028 9.663542 10.509775 43 H 2.925933 4.318183 4.261152 5.319274 5.301287 44 H 9.617394 8.113496 10.319578 8.928774 10.008070 45 H 1.085243 3.402722 2.131484 3.871992 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399492 47 H 2.147824 3.872374 1.084810 3.406262 2.156616 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302535 3.269919 0.000000 34 H 9.937635 2.607890 1.781051 0.000000 35 H 8.238936 3.058901 4.231628 4.727259 0.000000 36 H 9.973942 2.502293 4.707789 4.531775 1.776983 37 H 9.043406 2.480501 4.849415 4.873000 1.774873 38 H 8.666330 4.031618 2.575999 3.457051 3.462727 39 H 10.507103 4.290949 4.522606 4.588534 3.514731 40 H 13.922611 4.492900 6.144048 4.650470 6.467528 41 H 12.990131 5.778978 6.599612 6.129390 5.550848 42 H 11.779473 4.885487 3.598454 2.547986 6.810835 43 H 6.636512 5.149127 4.649638 5.350337 5.912331 44 H 10.981528 6.956385 4.760066 5.184858 7.099869 45 H 4.581504 6.841120 5.911986 7.062825 6.674333 46 H 4.600253 5.557911 4.405739 5.942711 3.805777 47 H 2.671529 8.953385 7.688233 9.097371 8.165962 48 H 2.673887 8.037977 6.623083 8.282090 6.066564 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969681 4.804738 0.000000 39 H 3.118181 4.670087 2.432356 0.000000 40 H 4.977629 6.169025 6.054523 4.949560 0.000000 41 H 4.493119 6.262727 4.787553 2.503784 4.296846 42 H 6.390146 7.160934 4.508422 5.347941 4.604143 43 H 6.817053 5.601262 6.642720 8.325660 9.336507 44 H 7.238829 8.323603 3.674287 4.678561 7.084057 45 H 7.987602 6.718163 7.449230 9.299773 11.177815 46 H 5.511981 4.933214 4.312677 5.976713 9.459303 47 H 9.717381 8.516749 8.798570 10.733986 13.276863 48 H 7.828202 7.209787 6.383679 8.044735 11.889726 41 42 43 44 45 41 H 0.000000 42 H 6.216119 0.000000 43 H 10.467250 7.585156 0.000000 44 H 5.802063 4.162224 9.279734 0.000000 45 H 11.648120 9.216771 2.267009 10.098640 0.000000 46 H 8.453410 7.915369 4.784090 7.358564 4.293677 47 H 13.191750 11.096629 4.714174 11.250878 2.456484 48 H 10.495471 10.065983 6.340639 8.890965 4.956857 46 47 48 46 H 0.000000 47 H 4.956680 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757731 0.0628112 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1734069630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3495 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 5.13D-15 for 3495 3070. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000087 -0.000000763 -0.000000856 2 9 0.000000004 -0.000000809 -0.000000581 3 9 0.000000081 0.000000128 -0.000000207 4 8 -0.000000042 0.000000301 -0.000000009 5 7 -0.000000256 -0.000000670 0.000000910 6 7 0.000000258 0.000000308 -0.000000553 7 7 0.000000387 0.000000227 0.000001194 8 7 0.000000237 -0.000000334 0.000001607 9 7 -0.000000071 0.000001153 0.000000294 10 6 0.000000095 -0.000000043 0.000000033 11 6 -0.000000027 -0.000000008 -0.000000403 12 6 -0.000000099 -0.000000307 0.000000365 13 6 -0.000000123 -0.000000015 -0.000000326 14 6 0.000000175 0.000000054 -0.000001061 15 6 -0.000000016 -0.000000689 -0.000000141 16 6 -0.000000132 -0.000000562 0.000000214 17 6 0.000000029 0.000000463 0.000000026 18 6 -0.000000112 -0.000000455 -0.000000225 19 6 0.000000497 -0.000000334 0.000000004 20 6 -0.000000104 0.000000487 -0.000000021 21 6 -0.000000192 -0.000000747 0.000001014 22 6 0.000000247 -0.000000845 -0.000000428 23 6 -0.000000125 0.000000131 -0.000000547 24 6 0.000000101 0.000000065 -0.000000104 25 6 -0.000001049 -0.000000159 0.000001509 26 6 0.000000184 -0.000000264 -0.000000176 27 6 -0.000000116 0.000000677 -0.000000334 28 6 -0.000000126 -0.000000074 0.000000366 29 6 -0.000000298 0.000000796 -0.000000037 30 6 0.000000031 0.000000629 -0.000000074 31 6 0.000000201 0.000001009 -0.000000007 32 1 0.000000164 -0.000000360 -0.000000753 33 1 0.000000014 -0.000000470 0.000000468 34 1 -0.000000007 -0.000000914 0.000000148 35 1 0.000000125 0.000000706 -0.000000783 36 1 0.000000142 0.000000451 -0.000000923 37 1 0.000000142 0.000000254 -0.000001249 38 1 -0.000000115 0.000000506 0.000000574 39 1 0.000000032 0.000000803 0.000000115 40 1 0.000000026 -0.000000735 -0.000000422 41 1 -0.000000073 0.000000887 -0.000000053 42 1 -0.000000124 -0.000001022 0.000000922 43 1 0.000000094 -0.000001014 -0.000000623 44 1 -0.000000204 0.000000216 0.000001768 45 1 0.000000066 -0.000000560 -0.000000493 46 1 -0.000000041 0.000000689 -0.000000045 47 1 0.000000112 -0.000000056 -0.000000174 48 1 -0.000000079 0.000001270 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001768 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000483 RMS 0.000000085 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 20 84 DE= -3.77D-11 DEPred=-1.29D-11 R= 2.94D+00 Trust test= 2.94D+00 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 -1 0 Eigenvalues --- 0.00135 0.00264 0.00298 0.00371 0.00547 Eigenvalues --- 0.00585 0.00955 0.01252 0.01501 0.01674 Eigenvalues --- 0.01817 0.01976 0.02024 0.02065 0.02081 Eigenvalues --- 0.02137 0.02144 0.02173 0.02175 0.02187 Eigenvalues --- 0.02206 0.02211 0.02217 0.02239 0.02249 Eigenvalues --- 0.02269 0.02276 0.02295 0.02435 0.02471 Eigenvalues --- 0.02518 0.02600 0.02871 0.03146 0.03906 Eigenvalues --- 0.04862 0.04937 0.05295 0.05583 0.05637 Eigenvalues --- 0.05723 0.05854 0.06022 0.06550 0.06609 Eigenvalues --- 0.07157 0.08304 0.08327 0.09408 0.12486 Eigenvalues --- 0.14664 0.15007 0.15447 0.15986 0.15989 Eigenvalues --- 0.15998 0.16000 0.16005 0.16006 0.16016 Eigenvalues --- 0.16043 0.16070 0.16204 0.16868 0.17372 Eigenvalues --- 0.17848 0.18854 0.20933 0.22023 0.22337 Eigenvalues --- 0.22682 0.23169 0.23293 0.24007 0.24206 Eigenvalues --- 0.24556 0.24752 0.24854 0.25002 0.25099 Eigenvalues --- 0.25469 0.25637 0.25855 0.26832 0.27565 Eigenvalues --- 0.28214 0.28810 0.29412 0.31103 0.31725 Eigenvalues --- 0.32191 0.33069 0.33979 0.34458 0.34508 Eigenvalues --- 0.34537 0.34623 0.34806 0.35262 0.35322 Eigenvalues --- 0.35405 0.35434 0.35469 0.35516 0.35557 Eigenvalues --- 0.35616 0.35709 0.35904 0.35961 0.36061 Eigenvalues --- 0.36362 0.41352 0.42147 0.42518 0.42540 Eigenvalues --- 0.43074 0.44654 0.45144 0.45643 0.46418 Eigenvalues --- 0.46738 0.47236 0.47586 0.47739 0.47835 Eigenvalues --- 0.48887 0.49355 0.50201 0.51439 0.52545 Eigenvalues --- 0.53753 0.54033 0.56349 0.57164 0.61426 Eigenvalues --- 0.64291 0.66986 1.26908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-8.57609960D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35389687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -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 0.000257 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.769156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740238 -1.726728 2.571940 2 9 0 -3.562983 -1.071718 1.753736 3 9 0 -7.004192 -1.083828 -1.411490 4 8 0 -0.860877 0.258416 -1.269413 5 7 0 -2.103436 2.031833 0.710568 6 7 0 1.541892 -1.033032 0.241350 7 7 0 -1.798949 2.729494 -0.403105 8 7 0 -3.482872 3.731126 0.711390 9 7 0 8.620898 0.986246 -1.665583 10 6 0 -1.547673 -0.221134 -0.144939 11 6 0 -0.889170 -1.576770 0.259139 12 6 0 -1.407273 0.798719 1.007970 13 6 0 -3.027266 -0.455961 -0.471872 14 6 0 -0.801486 -2.524482 -0.938155 15 6 0 0.471839 -1.400767 0.874605 16 6 0 -3.961823 -0.867177 0.477999 17 6 0 -3.505988 -0.269889 -1.770080 18 6 0 2.641011 -0.979582 1.066901 19 6 0 -5.299325 -1.084662 0.194714 20 6 0 -4.839764 -0.476117 -2.105832 21 6 0 -3.110404 2.639885 1.356996 22 6 0 2.392179 -1.322879 2.372488 23 6 0 -5.716758 -0.880299 -1.111852 24 6 0 3.933572 -0.568408 0.501221 25 6 0 -2.655840 3.736678 -0.358014 26 6 0 5.117458 -0.612764 1.250839 27 6 0 3.990411 -0.117182 -0.824662 28 6 0 6.322810 -0.213629 0.698901 29 6 0 5.191528 0.283568 -1.386898 30 6 0 6.367415 0.238950 -0.627052 31 6 0 7.609974 0.651036 -1.200502 32 1 0 -1.538714 -2.019643 1.021265 33 1 0 -0.345889 1.022468 1.144156 34 1 0 -1.815369 0.405594 1.939291 35 1 0 -0.137770 -2.107007 -1.696565 36 1 0 -1.789402 -2.680593 -1.379106 37 1 0 -0.406967 -3.493564 -0.621777 38 1 0 -1.036866 1.216788 -1.329820 39 1 0 -2.794842 0.038091 -2.528393 40 1 0 -5.988627 -1.401941 0.967918 41 1 0 -5.200518 -0.328875 -3.117458 42 1 0 -3.527678 2.261450 2.279944 43 1 0 3.074638 -1.355142 3.209627 44 1 0 -2.674799 4.499360 -1.124238 45 1 0 5.104038 -0.970064 2.275490 46 1 0 3.073641 -0.085860 -1.403007 47 1 0 7.234568 -0.252485 1.285416 48 1 0 5.227006 0.633301 -2.413277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429019 0.000000 3 F 8.732539 4.675546 0.000000 4 O 4.610895 4.267325 6.289843 0.000000 5 N 5.067343 3.584760 6.182870 2.934159 0.000000 6 N 2.560373 5.324336 8.704597 3.118259 4.785601 7 N 5.929273 4.713066 6.530912 2.781491 1.348967 8 N 7.147340 4.915304 6.331674 4.781020 2.188708 9 N 9.349953 12.820839 15.763667 9.517917 11.034069 10 C 3.857821 2.896538 5.667626 1.402176 2.473182 11 C 2.833109 3.104541 6.358261 2.388551 3.834090 12 C 3.665472 2.949879 6.381479 2.403529 1.446949 13 C 5.007368 2.370545 4.134372 2.416537 2.905297 14 C 3.915877 4.121003 6.385381 2.803173 5.017307 15 C 1.749067 4.142576 7.824175 3.020899 4.294379 16 C 5.218506 1.352190 3.587912 3.733132 3.451370 17 C 6.245475 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242577 9.959077 4.387963 5.630752 19 C 6.522253 2.333582 2.342320 4.862854 4.493590 20 C 7.387964 4.108671 2.352906 4.131668 4.659337 21 C 5.947339 3.760083 6.057403 4.198785 1.342230 22 C 1.712244 5.992485 10.132493 5.132865 5.850352 23 C 7.481949 3.589845 1.337420 4.990098 4.985763 24 C 3.978311 7.617115 11.115700 5.177405 6.576514 25 C 7.068718 5.329453 6.576872 4.018812 2.086508 26 C 4.705983 8.707101 12.419513 6.546076 7.708897 27 C 4.969021 8.038224 11.052604 4.886090 6.641549 28 C 6.079707 9.978872 13.521093 7.463406 8.720312 29 C 6.287103 9.399034 12.272162 6.053597 7.789242 30 C 6.764802 10.295572 13.459753 7.256804 8.761220 31 C 8.190137 11.684621 14.718292 8.480225 9.995455 32 H 2.772005 2.352178 6.055204 3.300943 4.102426 33 H 3.282730 3.886759 7.436451 2.583467 2.072628 34 H 3.387945 2.295873 6.353738 3.350895 2.058493 35 H 4.374430 4.970763 6.948087 2.510093 5.175725 36 H 4.787452 3.943192 5.453874 3.084148 5.164525 37 H 3.825914 4.633448 7.067804 3.834425 5.931539 38 H 5.200588 4.596395 6.395974 0.976267 2.442346 39 H 6.451726 4.489804 4.497199 2.318145 3.865736 40 H 6.925027 2.571052 2.606560 5.835774 5.191507 41 H 8.343610 5.192482 2.594902 4.753175 5.460645 42 H 5.848584 3.374633 6.074843 4.870514 2.131697 43 H 2.448293 6.801320 11.091039 6.176863 6.673031 44 H 8.005522 6.333129 7.070937 4.614867 3.127565 45 H 4.438825 8.683306 12.657646 7.046681 7.962917 46 H 4.892588 7.414966 10.127128 3.951810 5.979461 47 H 6.782687 10.838707 14.515740 8.504375 9.630518 48 H 7.110078 9.875981 12.391704 6.205746 8.090098 6 7 8 9 10 6 N 0.000000 7 N 5.072785 0.000000 8 N 6.940201 2.254099 0.000000 9 N 7.604354 10.639830 12.636677 0.000000 10 C 3.217733 2.972540 4.483153 10.352292 0.000000 11 C 2.491190 4.450862 5.924996 10.035686 1.560337 12 C 3.555361 2.423311 3.604869 10.380138 1.545644 13 C 4.660354 3.414764 4.374859 11.797654 1.533371 14 C 3.017793 5.374521 7.003104 10.081452 2.547822 15 C 1.296632 4.883449 6.480949 8.863269 2.551359 16 C 5.511297 4.288404 4.629067 12.897868 2.575567 17 C 5.487197 3.711994 4.708116 12.192217 2.545282 18 C 1.375665 5.969205 7.734281 6.862216 4.425931 19 C 6.841571 5.211315 5.172840 14.195844 3.864704 20 C 6.822386 4.735164 5.242022 13.547020 3.840310 21 C 6.031488 2.196793 1.321494 12.226772 3.589341 22 C 2.312736 6.456872 7.925808 7.773996 4.803510 23 C 7.385288 5.374212 5.438723 14.469243 4.330207 24 C 2.450212 6.675010 8.575185 5.392867 5.530114 25 C 6.382031 1.323146 1.351902 11.680729 4.115545 26 C 3.739033 7.857666 9.650185 4.830780 6.820964 27 C 2.823191 6.465135 8.545109 4.833850 5.580610 28 C 4.872160 8.708580 10.569420 3.508803 7.915593 29 C 4.207668 7.471089 9.567323 3.511695 6.871245 30 C 5.065346 8.540636 10.536360 2.591367 7.943093 31 C 6.460390 9.668695 11.670198 1.162168 9.259449 32 H 3.327432 4.964963 6.078414 10.930335 2.143536 33 H 2.933233 2.723847 4.167107 9.396766 2.156988 34 H 4.027884 3.299636 3.917585 11.056579 2.192821 35 H 2.780323 5.274873 7.146450 9.288887 2.819908 36 H 4.054362 5.497427 6.953284 11.040929 2.762343 37 H 3.255342 6.380586 7.964589 10.132155 3.498196 38 H 3.765668 1.930764 4.058495 9.666348 1.931964 39 H 5.256048 3.571036 4.960654 11.487495 2.702495 40 H 7.574477 6.041676 5.717779 15.035856 4.728089 41 H 7.565548 5.319022 5.839007 13.959549 4.710706 42 H 6.380441 3.225883 2.149958 12.836714 3.995460 43 H 3.356149 7.313545 8.666732 7.746662 5.822786 44 H 7.088913 2.102278 2.147719 11.841782 4.951011 45 H 4.102509 8.277248 9.913759 5.632717 7.117909 46 H 2.438708 5.715607 7.875781 5.656007 4.791407 47 H 5.840025 9.661663 11.448239 3.487802 8.898014 48 H 4.837745 7.602557 9.758178 3.493153 7.195255 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529497 3.898468 3.074134 0.000000 15 C 1.504035 2.895960 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839256 4.483233 17 C 3.559972 3.641990 1.396117 3.617958 4.908803 18 C 3.670325 4.422039 5.896725 4.272908 2.218035 19 C 4.437994 4.399612 2.449868 4.856649 5.819666 20 C 4.734102 4.806555 2.440365 4.676213 6.160447 21 C 4.890741 2.532265 3.596656 6.104876 5.421442 22 C 3.911260 4.560583 6.181611 4.754335 2.436683 23 C 5.066586 5.087673 2.796963 5.185886 6.520401 24 C 4.932974 5.536285 7.029425 5.321541 3.579920 25 C 5.633358 3.472238 4.210599 6.555709 6.139630 26 C 6.163794 6.680074 8.326395 6.593956 4.726973 27 C 5.207239 5.773422 7.034702 5.363791 4.112839 28 C 7.352836 7.802214 9.426206 7.666523 5.972773 29 C 6.568499 7.038817 8.302575 6.633455 5.497894 30 C 7.532609 7.964447 9.421625 7.689375 6.300909 31 C 8.906689 9.284928 10.719479 8.994743 7.711610 32 H 1.094934 2.821457 2.624947 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138169 2.571653 34 H 2.758717 1.090160 2.832786 4.230012 3.102872 35 H 2.161141 4.167660 3.546126 1.090867 2.735198 36 H 2.170873 4.236717 2.702659 1.093063 3.439532 37 H 2.163939 4.698976 4.014408 1.093096 2.718687 38 H 3.217230 2.403590 2.737856 3.769073 3.739956 39 H 3.742952 3.874244 2.127765 3.615122 4.931724 40 H 5.151446 5.082648 3.426008 5.639117 6.461140 41 H 5.616615 5.716585 3.426120 5.377875 7.018629 42 H 5.077136 2.872911 3.899645 6.379140 5.602048 43 H 4.946339 5.438192 7.182979 5.796187 3.496994 44 H 6.482404 4.455074 5.010492 7.271747 6.979126 45 H 6.352347 6.865302 8.598280 6.900648 4.858524 46 H 4.548561 5.164676 6.182642 4.602127 3.699441 47 H 8.294703 8.709961 10.413199 8.642014 6.871813 48 H 7.030920 7.466321 8.549185 6.963498 6.128557 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629997 6.807181 0.000000 19 C 1.384363 2.782145 7.988785 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714436 4.289741 6.801726 4.473759 4.969037 22 C 6.646059 7.284094 1.372708 7.997417 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901080 7.784277 1.469617 9.252397 9.152960 25 C 4.857982 4.332351 7.233956 5.526196 5.056880 26 C 9.115666 9.143705 2.510216 10.480814 10.508672 27 C 8.093050 7.557323 2.478433 9.395443 8.929851 28 C 10.307744 10.134313 3.778591 11.665630 11.512536 29 C 9.412008 8.723527 3.757900 10.697268 10.085674 30 C 10.446905 9.952362 4.270877 11.770305 11.326914 31 C 11.791049 11.168578 5.700055 13.099973 12.533399 32 H 2.737659 3.837110 4.307424 3.962269 4.801890 33 H 4.133945 4.488785 3.596629 5.466074 5.744832 34 H 2.891813 4.132058 4.747536 4.171614 5.127124 35 H 4.570480 3.837356 4.077922 5.591402 4.993601 36 H 3.384779 2.985134 5.339002 4.164549 3.833087 37 H 4.554604 4.616775 4.296732 5.514040 5.563910 38 H 4.020758 2.915579 4.908675 5.078330 4.234402 39 H 3.349589 1.084259 6.596233 3.866306 2.150506 40 H 2.152655 3.865446 8.640534 1.083350 3.409542 41 H 3.840761 2.165719 8.911894 3.398744 1.084071 42 H 3.636453 4.776070 7.073082 4.322427 5.333936 43 H 7.563841 8.323454 2.218186 8.904275 9.574160 44 H 5.746592 4.884028 7.942149 6.309443 5.514161 45 H 9.242911 9.538838 2.743589 10.610030 10.877462 46 H 7.324370 6.592430 2.662020 8.582359 7.954134 47 H 11.242284 11.166732 4.655877 12.608752 12.543527 48 H 9.749128 8.803104 4.626057 10.979830 10.132384 21 22 23 24 25 21 C 0.000000 22 C 6.856613 0.000000 23 C 5.027921 8.836931 0.000000 24 C 7.787368 2.539047 9.789185 0.000000 25 C 2.085868 7.650964 5.590525 7.917853 0.000000 26 C 8.848091 3.031421 11.092075 1.401956 9.051531 27 C 7.923549 3.772244 9.741353 1.401714 7.696925 28 C 9.877305 4.413750 12.193214 2.423510 9.866009 29 C 9.055565 4.954797 10.973647 2.423491 8.635030 30 C 9.976472 5.219105 12.145575 2.801503 9.681199 31 C 11.199233 6.624801 13.414717 4.230702 10.752577 32 H 4.928907 4.214641 4.827458 5.685283 6.023754 33 H 3.209966 3.808735 6.128322 4.610644 3.867729 34 H 2.647308 4.569326 5.117014 6.005585 4.132810 35 H 6.379167 4.855171 5.742108 4.875794 6.502387 36 H 6.126890 5.779572 4.328580 6.383524 6.555510 37 H 6.988799 4.638180 5.938283 5.353311 7.576503 38 H 3.680183 5.649367 5.132901 5.589713 3.148862 39 H 4.686700 7.264713 3.374555 7.403915 4.290619 40 H 4.977138 8.498056 2.161358 9.968079 6.266655 41 H 5.762192 9.422133 2.143135 9.827706 5.533411 42 H 1.081279 6.921032 5.115363 8.175708 3.145668 43 H 7.592577 1.080552 9.807614 2.948250 8.455357 44 H 3.131122 8.473478 6.180162 8.484984 1.081269 45 H 9.019558 2.736434 11.338949 2.163180 9.450104 46 H 7.299981 4.031001 8.831026 2.144392 6.966402 47 H 10.741945 5.077027 13.186277 3.407542 10.790480 48 H 9.367698 5.896307 11.124328 3.407547 8.717472 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807102 6.131723 8.072741 7.510006 8.386004 33 H 5.703817 4.896789 6.796891 6.133122 6.987097 34 H 7.040960 6.451342 8.255420 7.757256 8.577403 35 H 6.207847 4.664922 7.145783 5.849116 6.997485 36 H 7.674454 6.347025 8.729948 7.584174 8.696148 37 H 6.505764 5.547797 7.602108 6.796711 7.734594 38 H 6.919738 5.225722 7.767022 6.298178 7.501562 39 H 8.792650 6.997604 9.675244 8.071268 9.359615 40 H 11.137682 10.219841 12.371577 11.549110 12.566154 41 H 11.208178 9.474962 12.139397 10.552940 11.846587 42 H 9.168345 8.474558 10.278999 9.663452 10.509710 43 H 2.925934 4.318179 4.261152 5.319270 5.301284 44 H 9.617385 8.113399 10.319548 8.928662 10.007993 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390828 1.084403 3.871878 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302478 3.269919 0.000000 34 H 9.937587 2.607889 1.781051 0.000000 35 H 8.238957 3.058901 4.231621 4.727255 0.000000 36 H 9.973962 2.502295 4.707785 4.531774 1.776984 37 H 9.043449 2.480500 4.849411 4.872996 1.774874 38 H 8.666293 4.031617 2.575999 3.457049 3.462728 39 H 10.507102 4.290944 4.522608 4.588531 3.514742 40 H 13.922597 4.492897 6.144047 4.650465 6.467543 41 H 12.990137 5.778974 6.599614 6.129387 5.550866 42 H 11.779399 4.885489 3.598454 2.547989 6.810838 43 H 6.636510 5.149126 4.649645 5.350338 5.912324 44 H 10.981438 6.956384 4.760065 5.184858 7.099870 45 H 4.581506 6.841115 5.912005 7.062837 6.674309 46 H 4.600254 5.557916 4.405635 5.942634 3.805834 47 H 2.671529 8.953385 7.688224 9.097361 8.165955 48 H 2.673887 8.037982 6.622986 8.282014 6.066613 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969675 4.804738 0.000000 39 H 3.118175 4.670087 2.432361 0.000000 40 H 4.977646 6.169031 6.054525 4.949560 0.000000 41 H 4.493124 6.262732 4.787559 2.503785 4.296846 42 H 6.390152 7.160936 4.508421 5.347941 4.604141 43 H 6.817050 5.601256 6.642730 8.325668 9.336499 44 H 7.238827 8.323603 3.674285 4.678566 7.084062 45 H 7.987584 6.718138 7.449247 9.299783 11.177812 46 H 5.512023 4.933295 4.312600 5.976701 9.459284 47 H 9.717377 8.516750 8.798571 10.733994 13.276857 48 H 7.828243 7.209864 6.383607 8.044724 11.889706 41 42 43 44 45 41 H 0.000000 42 H 6.216118 0.000000 43 H 10.467255 7.585158 0.000000 44 H 5.802072 4.162224 9.279742 0.000000 45 H 11.648128 9.216791 2.267016 10.098666 0.000000 46 H 8.453408 7.915264 4.784085 7.358433 4.293677 47 H 13.191759 11.096617 4.714176 11.250868 2.456486 48 H 10.495472 10.065868 6.340634 8.890814 4.956857 46 47 48 46 H 0.000000 47 H 4.956682 0.000000 48 H 2.484919 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757726 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1743089848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 968. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3495 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1454. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3394 456. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000227 -0.000001072 -0.000000622 2 9 0.000000092 -0.000000918 -0.000000175 3 9 0.000000141 0.000000137 -0.000000245 4 8 0.000000040 0.000000390 0.000000230 5 7 0.000000095 -0.000000334 0.000000891 6 7 -0.000000020 -0.000000108 -0.000000499 7 7 -0.000000503 -0.000000186 0.000000861 8 7 -0.000000594 -0.000000788 0.000001323 9 7 -0.000000091 0.000001100 0.000000278 10 6 -0.000000063 0.000000028 -0.000000073 11 6 0.000000131 -0.000000218 -0.000000622 12 6 -0.000000009 -0.000000483 0.000000447 13 6 0.000000092 -0.000000005 -0.000000049 14 6 0.000000131 0.000000356 -0.000000897 15 6 0.000000006 -0.000000186 -0.000000437 16 6 -0.000000023 -0.000000390 -0.000000386 17 6 -0.000000066 0.000000457 -0.000000061 18 6 0.000000218 -0.000000265 -0.000000296 19 6 0.000000035 -0.000000403 -0.000000318 20 6 0.000000033 0.000000530 -0.000000056 21 6 -0.000000132 -0.000000518 0.000001184 22 6 -0.000000025 -0.000000681 -0.000000509 23 6 -0.000000078 0.000000062 -0.000000162 24 6 0.000000060 0.000000021 -0.000000247 25 6 0.000000262 0.000000311 0.000001809 26 6 0.000000048 -0.000000131 -0.000000275 27 6 0.000000059 0.000000529 -0.000000158 28 6 0.000000024 0.000000120 -0.000000206 29 6 -0.000000020 0.000000820 0.000000083 30 6 -0.000000046 0.000000596 0.000000045 31 6 -0.000000157 0.000000906 0.000000195 32 1 0.000000141 -0.000000484 -0.000000704 33 1 -0.000000065 -0.000000463 0.000000408 34 1 0.000000028 -0.000000807 0.000000224 35 1 0.000000084 0.000000621 -0.000000762 36 1 0.000000137 0.000000418 -0.000000947 37 1 0.000000193 0.000000209 -0.000001292 38 1 -0.000000157 0.000000451 0.000000515 39 1 -0.000000063 0.000000806 0.000000094 40 1 0.000000093 -0.000000721 -0.000000402 41 1 -0.000000038 0.000000880 -0.000000006 42 1 -0.000000065 -0.000001090 0.000000951 43 1 0.000000140 -0.000001058 -0.000000510 44 1 -0.000000307 0.000000270 0.000001788 45 1 0.000000094 -0.000000549 -0.000000390 46 1 -0.000000018 0.000000709 -0.000000044 47 1 0.000000019 -0.000000070 -0.000000165 48 1 -0.000000086 0.000001204 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001809 RMS 0.000000516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000050 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 20 85 DE= 4.55D-12 DEPred=-1.77D-11 R=-2.57D-01 Trust test=-2.57D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 -1 0 Eigenvalues --- 0.00197 0.00235 0.00302 0.00379 0.00553 Eigenvalues --- 0.00582 0.00957 0.01256 0.01501 0.01674 Eigenvalues --- 0.01817 0.01969 0.02020 0.02066 0.02081 Eigenvalues --- 0.02137 0.02144 0.02175 0.02176 0.02187 Eigenvalues --- 0.02206 0.02211 0.02217 0.02239 0.02249 Eigenvalues --- 0.02269 0.02276 0.02295 0.02437 0.02469 Eigenvalues --- 0.02518 0.02600 0.02872 0.03315 0.03908 Eigenvalues --- 0.04875 0.04938 0.05312 0.05583 0.05637 Eigenvalues --- 0.05717 0.05867 0.06044 0.06546 0.06620 Eigenvalues --- 0.07172 0.08291 0.08333 0.09406 0.12505 Eigenvalues --- 0.14609 0.14953 0.15376 0.15985 0.15989 Eigenvalues --- 0.15995 0.16000 0.16005 0.16006 0.16016 Eigenvalues --- 0.16041 0.16061 0.16201 0.16850 0.17335 Eigenvalues --- 0.17840 0.18874 0.21010 0.22022 0.22283 Eigenvalues --- 0.22681 0.23075 0.23293 0.24023 0.24215 Eigenvalues --- 0.24482 0.24757 0.24803 0.24998 0.25098 Eigenvalues --- 0.25237 0.25639 0.25854 0.26827 0.27568 Eigenvalues --- 0.28142 0.28787 0.29432 0.31030 0.31795 Eigenvalues --- 0.32047 0.33001 0.33827 0.34451 0.34509 Eigenvalues --- 0.34522 0.34570 0.34801 0.35255 0.35329 Eigenvalues --- 0.35405 0.35432 0.35466 0.35511 0.35576 Eigenvalues --- 0.35613 0.35718 0.35901 0.35960 0.36060 Eigenvalues --- 0.36330 0.41112 0.42067 0.42469 0.42542 Eigenvalues --- 0.43081 0.44456 0.45129 0.45642 0.46424 Eigenvalues --- 0.46743 0.46944 0.47590 0.47743 0.47822 Eigenvalues --- 0.48814 0.49283 0.50249 0.51519 0.52558 Eigenvalues --- 0.53742 0.54045 0.56375 0.57184 0.61514 Eigenvalues --- 0.64286 0.66974 1.26902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-6.37946944D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96957978D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 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-0.00000 0.00000 -0.00000 -0.00000 -3.13561 D102 0.01473 -0.00000 0.00000 -0.00001 -0.00001 0.01473 D103 0.00512 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12772 -0.00000 0.00000 -0.00001 -0.00001 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13048 -0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14037 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.951304D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726697 2.571942 2 9 0 -3.562989 -1.071732 1.753727 3 9 0 -7.004179 -1.083842 -1.411521 4 8 0 -0.860875 0.258447 -1.269395 5 7 0 -2.103460 2.031834 0.710597 6 7 0 1.541899 -1.033026 0.241347 7 7 0 -1.798977 2.729509 -0.403069 8 7 0 -3.482922 3.731107 0.711423 9 7 0 8.620920 0.986176 -1.665610 10 6 0 -1.547674 -0.221119 -0.144930 11 6 0 -0.889164 -1.576755 0.259136 12 6 0 -1.407286 0.798724 1.007990 13 6 0 -3.027264 -0.455953 -0.471873 14 6 0 -0.801475 -2.524456 -0.938166 15 6 0 0.471844 -1.400750 0.874603 16 6 0 -3.961824 -0.867184 0.477988 17 6 0 -3.505979 -0.269874 -1.770083 18 6 0 2.641017 -0.979570 1.066900 19 6 0 -5.299322 -1.084676 0.194694 20 6 0 -4.839752 -0.476109 -2.105844 21 6 0 -3.110443 2.639865 1.357022 22 6 0 2.392180 -1.322853 2.372490 23 6 0 -5.716749 -0.880306 -1.111873 24 6 0 3.933581 -0.568409 0.501217 25 6 0 -2.655879 3.736682 -0.357973 26 6 0 5.117458 -0.612713 1.250852 27 6 0 3.990433 -0.117249 -0.824689 28 6 0 6.322812 -0.213596 0.698908 29 6 0 5.191552 0.283483 -1.386930 30 6 0 6.367431 0.238914 -0.627067 31 6 0 7.609993 0.650981 -1.200523 32 1 0 -1.538706 -2.019639 1.021259 33 1 0 -0.345905 1.022482 1.144179 34 1 0 -1.815380 0.405588 1.939306 35 1 0 -0.137765 -2.106969 -1.696574 36 1 0 -1.789391 -2.680572 -1.379115 37 1 0 -0.406947 -3.493537 -0.621797 38 1 0 -1.036874 1.216817 -1.329796 39 1 0 -2.794832 0.038118 -2.528389 40 1 0 -5.988626 -1.401967 0.967892 41 1 0 -5.200501 -0.328861 -3.117471 42 1 0 -3.527718 2.261414 2.279963 43 1 0 3.074638 -1.355114 3.209630 44 1 0 -2.674844 4.499372 -1.124190 45 1 0 5.104029 -0.969956 2.275523 46 1 0 3.073670 -0.085965 -1.403046 47 1 0 7.234563 -0.252412 1.285437 48 1 0 5.227040 0.633164 -2.413326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732541 4.675546 0.000000 4 O 4.610882 4.267325 6.289843 0.000000 5 N 5.067326 3.584755 6.182869 2.934159 0.000000 6 N 2.560374 5.324347 8.704597 3.118263 4.785625 7 N 5.929256 4.713061 6.530907 2.781493 1.348967 8 N 7.147324 4.915290 6.331657 4.781019 2.188708 9 N 9.349954 12.820861 15.763668 9.517930 11.034132 10 C 3.857812 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358260 2.388550 3.834090 12 C 3.665456 2.949879 6.381481 2.403527 1.446949 13 C 5.007363 2.370544 4.134373 2.416536 2.905294 14 C 3.915886 4.121001 6.385372 2.803175 5.017307 15 C 1.749068 4.142582 7.824175 3.020894 4.294383 16 C 5.218506 1.352190 3.587912 3.733132 3.451366 17 C 6.245470 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242588 9.959078 4.387961 5.630770 19 C 6.522255 2.333582 2.342320 4.862854 4.493587 20 C 7.387961 4.108671 2.352906 4.131669 4.659336 21 C 5.947323 3.760070 6.057392 4.198783 1.342230 22 C 1.712244 5.992493 10.132494 5.132855 5.850350 23 C 7.481950 3.589845 1.337420 4.990099 4.985761 24 C 3.978312 7.617130 11.115702 5.177408 6.576547 25 C 7.068701 5.329444 6.576863 4.018812 2.086508 26 C 4.705983 8.707109 12.419512 6.546069 7.708902 27 C 4.969022 8.038249 11.052609 4.886112 6.641626 28 C 6.079708 9.978883 13.521092 7.463404 8.720331 29 C 6.287104 9.399060 12.272166 6.053620 7.789323 30 C 6.764804 10.295592 13.459755 7.256815 8.761273 31 C 8.190138 11.684642 14.718293 8.480238 9.995514 32 H 2.772008 2.352181 6.055207 3.300943 4.102425 33 H 3.282712 3.886761 7.436452 2.583463 2.072628 34 H 3.387929 2.295877 6.353745 3.350894 2.058493 35 H 4.374441 4.970759 6.948071 2.510092 5.175724 36 H 4.787459 3.943185 5.453862 3.084156 5.164524 37 H 3.825929 4.633450 7.067798 3.834425 5.931539 38 H 5.200575 4.596393 6.395970 0.976267 2.442348 39 H 6.451719 4.489805 4.497198 2.318146 3.865737 40 H 6.925031 2.571051 2.606560 5.835773 5.191503 41 H 8.343606 5.192482 2.594902 4.753175 5.460645 42 H 5.848568 3.374616 6.074831 4.870510 2.131696 43 H 2.448292 6.801327 11.091040 6.176852 6.673027 44 H 8.005506 6.333120 7.070925 4.614869 3.127565 45 H 4.438826 8.683307 12.657644 7.046665 7.962891 46 H 4.892589 7.414997 10.127135 3.951850 5.979568 47 H 6.782688 10.838714 14.515738 8.504367 9.630520 48 H 7.110080 9.876012 12.391709 6.205780 8.090205 6 7 8 9 10 6 N 0.000000 7 N 5.072809 0.000000 8 N 6.940228 2.254099 0.000000 9 N 7.604353 10.639899 12.636768 0.000000 10 C 3.217742 2.972540 4.483148 10.352310 0.000000 11 C 2.491190 4.450863 5.924993 10.035684 1.560337 12 C 3.555382 2.423311 3.604869 10.380182 1.545644 13 C 4.660359 3.414760 4.374847 11.797666 1.533370 14 C 3.017783 5.374522 7.003097 10.081430 2.547822 15 C 1.296631 4.883453 6.480953 8.863269 2.551358 16 C 5.511303 4.288399 4.629051 12.897883 2.575567 17 C 5.487197 3.711991 4.708105 12.192221 2.545281 18 C 1.375665 5.969222 7.734304 6.862216 4.425936 19 C 6.841576 5.211309 5.172822 14.195855 3.864704 20 C 6.822385 4.735160 5.242008 13.547021 3.840310 21 C 6.031513 2.196793 1.321494 12.226850 3.589337 22 C 2.312736 6.456869 7.925811 7.773999 4.803507 23 C 7.385289 5.374207 5.438706 14.469247 4.330206 24 C 2.450213 6.675044 8.575228 5.392867 5.530124 25 C 6.382057 1.323146 1.351902 11.680813 4.115544 26 C 3.739035 7.857670 9.650196 4.830780 6.820963 27 C 2.823189 6.465219 8.545204 4.833850 5.580635 28 C 4.872162 8.708598 10.569450 3.508803 7.915597 29 C 4.207666 7.471179 9.567429 3.511694 6.871271 30 C 5.065346 8.540693 10.536432 2.591367 7.943109 31 C 6.460390 9.668760 11.670282 1.162167 9.259466 32 H 3.327431 4.964962 6.078408 10.930333 2.143537 33 H 2.933261 2.723846 4.167110 9.396817 2.156988 34 H 4.027903 3.299636 3.917584 11.056620 2.192823 35 H 2.780317 5.274874 7.146443 9.288867 2.819906 36 H 4.054356 5.497430 6.953275 11.040910 2.762345 37 H 3.255324 6.380587 7.964583 10.132114 3.498197 38 H 3.765682 1.930766 4.058495 9.666382 1.931964 39 H 5.256046 3.571035 4.960647 11.487497 2.702496 40 H 7.574483 6.041670 5.717760 15.035869 4.728088 41 H 7.565545 5.319020 5.838994 13.959545 4.710706 42 H 6.380463 3.225883 2.149958 12.836790 3.995454 43 H 3.356148 7.313539 8.666734 7.746666 5.822782 44 H 7.088938 2.102279 2.147719 11.841873 4.951010 45 H 4.102513 8.277220 9.913734 5.632717 7.117900 46 H 2.438703 5.715726 7.875907 5.656006 4.791445 47 H 5.840027 9.661664 11.448249 3.487802 8.898013 48 H 4.837742 7.602678 9.758317 3.493152 7.195289 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074129 0.000000 15 C 1.504035 2.895964 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839251 4.483236 17 C 3.559971 3.641992 1.396117 3.617951 4.908801 18 C 3.670326 4.422053 5.896728 4.272904 2.218035 19 C 4.437994 4.399613 2.449868 4.856642 5.819668 20 C 4.734100 4.806556 2.440365 4.676204 6.160445 21 C 4.890738 2.532265 3.596647 6.104870 5.421446 22 C 3.911260 4.560581 6.181609 4.754338 2.436683 23 C 5.066585 5.087674 2.796963 5.185877 6.520401 24 C 4.932974 5.536310 7.029431 5.321531 3.579921 25 C 5.633358 3.472238 4.210593 6.555707 6.139634 26 C 6.163797 6.680077 8.326395 6.593962 4.726975 27 C 5.207235 5.773481 7.034718 5.363758 4.112838 28 C 7.352837 7.802227 9.426208 7.666522 5.972775 29 C 6.568496 7.038876 8.302592 6.633423 5.497893 30 C 7.532608 7.964485 9.421635 7.689357 6.300909 31 C 8.906688 9.284971 10.719490 8.994723 7.711610 32 H 1.094934 2.821457 2.624950 2.153531 2.108754 33 H 2.799011 1.093227 3.462237 4.138173 2.571660 34 H 2.758719 1.090160 2.832791 4.230013 3.102877 35 H 2.161141 4.167661 3.546117 1.090867 2.735200 36 H 2.170873 4.236718 2.702656 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718685 38 H 3.217230 2.403591 2.737854 3.769074 3.739955 39 H 3.742951 3.874246 2.127766 3.615117 4.931721 40 H 5.151445 5.082649 3.426008 5.639110 6.461143 41 H 5.616613 5.716586 3.426120 5.377865 7.018625 42 H 5.077130 2.872910 3.899633 6.379131 5.602051 43 H 4.946339 5.438188 7.182977 5.796190 3.496994 44 H 6.482404 4.455074 5.010485 7.271745 6.979130 45 H 6.352353 6.865281 8.598273 6.900670 4.858528 46 H 4.548556 5.164758 6.182666 4.602076 3.699438 47 H 8.294705 8.709961 10.413197 8.642020 6.871815 48 H 7.030915 7.466398 8.549208 6.963452 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630003 6.807180 0.000000 19 C 1.384363 2.782145 7.988791 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714423 4.289733 6.801747 4.473746 4.969029 22 C 6.646062 7.284090 1.372708 7.997421 8.548292 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901089 7.784278 1.469617 9.252404 9.152959 25 C 4.857973 4.332345 7.233976 5.526186 5.056873 26 C 9.115669 9.143700 2.510216 10.480817 10.508668 27 C 8.093068 7.557331 2.478433 9.395457 8.929855 28 C 10.307750 10.134310 3.778592 11.665635 11.512532 29 C 9.412027 8.723535 3.757901 10.697282 10.085678 30 C 10.446918 9.952365 4.270877 11.770315 11.326914 31 C 11.791063 11.168582 5.700055 13.099983 12.533399 32 H 2.737662 3.837112 4.307425 3.962272 4.801892 33 H 4.133947 4.488784 3.596648 5.466076 5.744832 34 H 2.891819 4.132063 4.747550 4.171620 5.127130 35 H 4.570472 3.837342 4.077921 5.591391 4.993585 36 H 3.384771 2.985130 5.338999 4.164538 3.833079 37 H 4.554603 4.616771 4.296721 5.514038 5.563905 38 H 4.020755 2.915576 4.908681 5.078327 4.234398 39 H 3.349589 1.084259 6.596229 3.866306 2.150505 40 H 2.152655 3.865446 8.640541 1.083350 3.409542 41 H 3.840760 2.165719 8.911890 3.398743 1.084071 42 H 3.636438 4.776061 7.073103 4.322412 5.333926 43 H 7.563844 8.323449 2.218187 8.904279 9.574157 44 H 5.746582 4.884022 7.942169 6.309432 5.514153 45 H 9.242909 9.538830 2.743591 10.610030 10.877456 46 H 7.324395 6.592444 2.662020 8.582377 7.954142 47 H 11.242286 11.166726 4.655877 12.608754 12.543521 48 H 9.749152 8.803117 4.626057 10.979848 10.132391 21 22 23 24 25 21 C 0.000000 22 C 6.856615 0.000000 23 C 5.027910 8.836932 0.000000 24 C 7.787406 2.539048 9.789188 0.000000 25 C 2.085868 7.650963 5.590516 7.917891 0.000000 26 C 8.848101 3.031420 11.092074 1.401956 9.051538 27 C 7.923634 3.772246 9.741360 1.401714 7.697017 28 C 9.877331 4.413750 12.193214 2.423510 9.866033 29 C 9.055658 4.954799 10.973655 2.423491 8.635133 30 C 9.976536 5.219107 12.145579 2.801503 9.681266 31 C 11.199306 6.624803 13.414722 4.230702 10.752654 32 H 4.928902 4.214642 4.827460 5.685282 6.023752 33 H 3.209970 3.808734 6.128323 4.610675 3.867729 34 H 2.647307 4.569324 5.117020 6.005608 4.132810 35 H 6.379161 4.855177 5.742094 4.875788 6.502385 36 H 6.126882 5.779575 4.328570 6.383517 6.555508 37 H 6.988794 4.638183 5.938278 5.353290 7.576501 38 H 3.680183 5.649360 5.132898 5.589728 3.148863 39 H 4.686696 7.264706 3.374555 7.403912 4.290616 40 H 4.977124 8.498062 2.161358 9.968088 6.266644 41 H 5.762184 9.422128 2.143135 9.827702 5.533405 42 H 1.081279 6.921035 5.115350 8.175746 3.145668 43 H 7.592578 1.080552 9.807615 2.948252 8.455354 44 H 3.131122 8.473477 6.180151 8.485024 1.081269 45 H 9.019534 2.736432 11.338947 2.163181 9.450075 46 H 7.300094 4.031004 8.831037 2.144392 6.966530 47 H 10.741953 5.077027 13.186275 3.407542 10.790483 48 H 9.367818 5.896310 11.124338 3.407547 8.717610 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807104 6.131719 8.072742 7.510002 8.386003 33 H 5.703821 4.896861 6.796907 6.133193 6.987143 34 H 7.040963 6.451394 8.255432 7.757310 8.577438 35 H 6.207857 4.664888 7.145786 5.849082 6.997470 36 H 7.674460 6.346998 8.729948 7.584145 8.696133 37 H 6.505767 5.547741 7.602101 6.796654 7.734559 38 H 6.919735 5.225771 7.767027 6.298228 7.501590 39 H 8.792643 6.997610 9.675239 8.071274 9.359615 40 H 11.137687 10.219855 12.371584 11.549126 12.566165 41 H 11.208171 9.474961 12.139390 10.552939 11.846583 42 H 9.168356 8.474638 10.279026 9.663540 10.509772 43 H 2.925933 4.318184 4.261153 5.319275 5.301288 44 H 9.617391 8.113495 10.319573 8.928771 10.008065 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156616 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302527 3.269921 0.000000 34 H 9.937626 2.607889 1.781051 0.000000 35 H 8.238939 3.058901 4.231626 4.727257 0.000000 36 H 9.973945 2.502293 4.707789 4.531775 1.776983 37 H 9.043411 2.480502 4.849415 4.872999 1.774873 38 H 8.666325 4.031618 2.575997 3.457050 3.462727 39 H 10.507103 4.290946 4.522607 4.588536 3.514729 40 H 13.922609 4.492900 6.144048 4.650471 6.467532 41 H 12.990132 5.778975 6.599613 6.129393 5.550848 42 H 11.779469 4.885480 3.598458 2.547987 6.810829 43 H 6.636514 5.149126 4.649641 5.350334 5.912330 44 H 10.981521 6.956383 4.760065 5.184858 7.099868 45 H 4.581505 6.841121 5.911981 7.062817 6.674335 46 H 4.600254 5.557909 4.405734 5.942706 3.805776 47 H 2.671529 8.953387 7.688225 9.097362 8.165966 48 H 2.673887 8.037976 6.623075 8.282083 6.066564 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969680 4.804738 0.000000 39 H 3.118176 4.670083 2.432359 0.000000 40 H 4.977634 6.169029 6.054522 4.949560 0.000000 41 H 4.493117 6.262725 4.787556 2.503784 4.296846 42 H 6.390138 7.160928 4.508420 5.347936 4.604124 43 H 6.817052 5.601260 6.642722 8.325661 9.336505 44 H 7.238827 8.323602 3.674287 4.678564 7.084049 45 H 7.987604 6.718168 7.449228 9.299773 11.177813 46 H 5.511980 4.933213 4.312676 5.976713 9.459302 47 H 9.717384 8.516755 8.798566 10.733986 13.276861 48 H 7.828203 7.209788 6.383676 8.044734 11.889725 41 42 43 44 45 41 H 0.000000 42 H 6.216110 0.000000 43 H 10.467250 7.585161 0.000000 44 H 5.802064 4.162224 9.279738 0.000000 45 H 11.648121 9.216769 2.267009 10.098636 0.000000 46 H 8.453410 7.915369 4.784090 7.358565 4.293678 47 H 13.191750 11.096626 4.714175 11.250872 2.456484 48 H 10.495472 10.065981 6.340640 8.890963 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757733 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1736900717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2292. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 3495 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3382 2963. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 -0.000000038 -0.000000916 -0.000000797 2 9 0.000000045 -0.000000843 -0.000000427 3 9 0.000000065 0.000000124 -0.000000213 4 8 0.000000018 0.000000386 0.000000015 5 7 -0.000000186 -0.000000525 0.000000840 6 7 0.000000231 0.000000174 -0.000000355 7 7 0.000000066 0.000000201 0.000001073 8 7 0.000000005 -0.000000336 0.000001465 9 7 -0.000000052 0.000001127 0.000000284 10 6 0.000000119 -0.000000085 0.000000073 11 6 0.000000012 -0.000000007 -0.000000444 12 6 -0.000000044 -0.000000372 0.000000330 13 6 -0.000000059 0.000000023 -0.000000383 14 6 0.000000189 0.000000097 -0.000001055 15 6 0.000000188 -0.000000489 -0.000000258 16 6 -0.000000144 -0.000000549 0.000000130 17 6 -0.000000030 0.000000482 -0.000000023 18 6 -0.000000205 -0.000000366 -0.000000548 19 6 0.000000291 -0.000000356 -0.000000132 20 6 -0.000000149 0.000000476 0.000000030 21 6 -0.000000092 -0.000000849 0.000001168 22 6 0.000000262 -0.000000748 -0.000000449 23 6 0.000000050 0.000000159 -0.000000527 24 6 0.000000081 0.000000067 -0.000000201 25 6 -0.000000603 -0.000000107 0.000001544 26 6 0.000000171 -0.000000204 -0.000000255 27 6 -0.000000052 0.000000651 -0.000000270 28 6 -0.000000074 0.000000020 0.000000060 29 6 -0.000000099 0.000000795 0.000000127 30 6 0.000000054 0.000000639 -0.000000109 31 6 -0.000000192 0.000000920 0.000000165 32 1 0.000000150 -0.000000417 -0.000000722 33 1 -0.000000053 -0.000000461 0.000000459 34 1 -0.000000030 -0.000000919 0.000000207 35 1 0.000000094 0.000000673 -0.000000748 36 1 0.000000141 0.000000443 -0.000000931 37 1 0.000000141 0.000000250 -0.000001262 38 1 -0.000000117 0.000000459 0.000000575 39 1 -0.000000008 0.000000789 0.000000144 40 1 0.000000050 -0.000000741 -0.000000397 41 1 -0.000000043 0.000000880 -0.000000006 42 1 -0.000000155 -0.000001019 0.000000989 43 1 0.000000171 -0.000001025 -0.000000513 44 1 -0.000000239 0.000000233 0.000001786 45 1 0.000000072 -0.000000589 -0.000000427 46 1 0.000000034 0.000000698 -0.000000005 47 1 0.000000065 -0.000000075 -0.000000170 48 1 -0.000000100 0.000001234 0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001786 RMS 0.000000519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000053 Search for a local minimum. Step number 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 20 86 DE= -2.32D-11 DEPred=-1.95D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 -1 0 Eigenvalues --- 0.00139 0.00270 0.00299 0.00372 0.00547 Eigenvalues --- 0.00588 0.00955 0.01254 0.01502 0.01672 Eigenvalues --- 0.01817 0.01975 0.02018 0.02067 0.02081 Eigenvalues --- 0.02137 0.02144 0.02173 0.02176 0.02187 Eigenvalues --- 0.02206 0.02211 0.02217 0.02239 0.02249 Eigenvalues --- 0.02269 0.02276 0.02295 0.02433 0.02473 Eigenvalues --- 0.02518 0.02588 0.02865 0.03196 0.03905 Eigenvalues --- 0.04865 0.04939 0.05289 0.05582 0.05637 Eigenvalues --- 0.05722 0.05854 0.06034 0.06559 0.06611 Eigenvalues --- 0.07161 0.08316 0.08337 0.09415 0.12483 Eigenvalues --- 0.14698 0.15042 0.15453 0.15985 0.15989 Eigenvalues --- 0.15995 0.16000 0.16005 0.16006 0.16016 Eigenvalues --- 0.16051 0.16070 0.16208 0.16861 0.17400 Eigenvalues --- 0.17843 0.18861 0.20908 0.22026 0.22345 Eigenvalues --- 0.22684 0.23153 0.23299 0.24013 0.24224 Eigenvalues --- 0.24549 0.24768 0.24843 0.24999 0.25096 Eigenvalues --- 0.25523 0.25644 0.25851 0.26853 0.27573 Eigenvalues --- 0.28294 0.28792 0.29415 0.31172 0.31750 Eigenvalues --- 0.32196 0.33050 0.33954 0.34460 0.34508 Eigenvalues --- 0.34536 0.34613 0.34802 0.35231 0.35329 Eigenvalues --- 0.35405 0.35432 0.35474 0.35514 0.35559 Eigenvalues --- 0.35616 0.35712 0.35904 0.35958 0.36075 Eigenvalues --- 0.36360 0.41264 0.42131 0.42510 0.42591 Eigenvalues --- 0.43070 0.44648 0.45122 0.45630 0.46440 Eigenvalues --- 0.46749 0.47256 0.47603 0.47753 0.47830 Eigenvalues --- 0.48876 0.49364 0.50349 0.51493 0.52532 Eigenvalues --- 0.53705 0.54033 0.56366 0.57202 0.61513 Eigenvalues --- 0.64327 0.66939 1.26874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.59846026D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.39202005D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94474 -0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 -0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92864 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 -0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 0.00000 0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 3.12694 -0.00000 0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 -0.00000 0.00000 -0.00001 -0.00001 3.13228 D5 -2.79238 0.00000 0.00000 0.00001 0.00001 -2.79237 D6 -0.71241 -0.00000 0.00000 0.00001 0.00001 -0.71241 D7 1.41114 -0.00000 0.00000 0.00001 0.00001 1.41115 D8 3.10118 -0.00000 0.00000 0.00000 0.00000 3.10118 D9 0.00208 -0.00000 0.00000 -0.00000 -0.00000 0.00207 D10 -0.99656 -0.00000 0.00000 0.00000 0.00000 -0.99656 D11 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0.00000 0.00000 0.00000 0.00512 D104 -3.12773 0.00000 0.00000 0.00001 0.00001 -3.12772 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 0.00000 0.00000 -0.00000 -0.00000 3.13048 D112 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 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 0.000041 0.000004 NO Predicted change in Energy=-1.325273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726729 2.571940 2 9 0 -3.562984 -1.071718 1.753736 3 9 0 -7.004191 -1.083829 -1.411493 4 8 0 -0.860876 0.258416 -1.269412 5 7 0 -2.103436 2.031833 0.710569 6 7 0 1.541892 -1.033032 0.241350 7 7 0 -1.798950 2.729493 -0.403105 8 7 0 -3.482871 3.731127 0.711391 9 7 0 8.620897 0.986245 -1.665584 10 6 0 -1.547673 -0.221134 -0.144939 11 6 0 -0.889170 -1.576769 0.259140 12 6 0 -1.407273 0.798719 1.007971 13 6 0 -3.027266 -0.455961 -0.471872 14 6 0 -0.801486 -2.524483 -0.938154 15 6 0 0.471839 -1.400766 0.874605 16 6 0 -3.961824 -0.867177 0.477998 17 6 0 -3.505987 -0.269889 -1.770081 18 6 0 2.641011 -0.979582 1.066901 19 6 0 -5.299326 -1.084662 0.194713 20 6 0 -4.839764 -0.476117 -2.105833 21 6 0 -3.110404 2.639885 1.356997 22 6 0 2.392179 -1.322879 2.372488 23 6 0 -5.716758 -0.880300 -1.111854 24 6 0 3.933572 -0.568408 0.501221 25 6 0 -2.655839 3.736679 -0.358013 26 6 0 5.117458 -0.612764 1.250838 27 6 0 3.990411 -0.117182 -0.824663 28 6 0 6.322809 -0.213629 0.698900 29 6 0 5.191527 0.283568 -1.386898 30 6 0 6.367415 0.238950 -0.627052 31 6 0 7.609973 0.651035 -1.200503 32 1 0 -1.538714 -2.019643 1.021266 33 1 0 -0.345890 1.022468 1.144158 34 1 0 -1.815370 0.405594 1.939291 35 1 0 -0.137770 -2.107007 -1.696564 36 1 0 -1.789402 -2.680593 -1.379104 37 1 0 -0.406967 -3.493564 -0.621775 38 1 0 -1.036865 1.216788 -1.329819 39 1 0 -2.794841 0.038091 -2.528392 40 1 0 -5.988627 -1.401942 0.967916 41 1 0 -5.200517 -0.328875 -3.117459 42 1 0 -3.527678 2.261451 2.279945 43 1 0 3.074638 -1.355142 3.209626 44 1 0 -2.674798 4.499361 -1.124237 45 1 0 5.104038 -0.970063 2.275489 46 1 0 3.073641 -0.085860 -1.403007 47 1 0 7.234568 -0.252485 1.285415 48 1 0 5.227006 0.633301 -2.413278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732540 4.675546 0.000000 4 O 4.610895 4.267325 6.289843 0.000000 5 N 5.067345 3.584761 6.182871 2.934159 0.000000 6 N 2.560374 5.324337 8.704597 3.118258 4.785601 7 N 5.929274 4.713066 6.530911 2.781491 1.348967 8 N 7.147342 4.915305 6.331676 4.781021 2.188708 9 N 9.349953 12.820840 15.763666 9.517915 11.034069 10 C 3.857821 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358261 2.388551 3.834090 12 C 3.665474 2.949880 6.381479 2.403529 1.446949 13 C 5.007369 2.370545 4.134372 2.416537 2.905297 14 C 3.915876 4.121003 6.385380 2.803174 5.017307 15 C 1.749067 4.142577 7.824175 3.020898 4.294379 16 C 5.218507 1.352190 3.587912 3.733133 3.451370 17 C 6.245475 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242578 9.959077 4.387961 5.630752 19 C 6.522254 2.333582 2.342320 4.862854 4.493591 20 C 7.387965 4.108671 2.352906 4.131669 4.659337 21 C 5.947341 3.760084 6.057405 4.198785 1.342230 22 C 1.712244 5.992487 10.132494 5.132864 5.850353 23 C 7.481951 3.589845 1.337420 4.990098 4.985763 24 C 3.978311 7.617116 11.115700 5.177403 6.576515 25 C 7.068720 5.329454 6.576874 4.018812 2.086508 26 C 4.705983 8.707102 12.419512 6.546075 7.708898 27 C 4.969021 8.038224 11.052604 4.886088 6.641549 28 C 6.079707 9.978873 13.521093 7.463405 8.720313 29 C 6.287103 9.399035 12.272161 6.053596 7.789242 30 C 6.764802 10.295573 13.459752 7.256803 8.761220 31 C 8.190137 11.684622 14.718290 8.480223 9.995455 32 H 2.772005 2.352178 6.055205 3.300943 4.102426 33 H 3.282731 3.886759 7.436451 2.583467 2.072628 34 H 3.387947 2.295874 6.353738 3.350895 2.058493 35 H 4.374429 4.970762 6.948086 2.510093 5.175725 36 H 4.787452 3.943192 5.453873 3.084148 5.164525 37 H 3.825912 4.633447 7.067803 3.834425 5.931540 38 H 5.200588 4.596395 6.395974 0.976267 2.442346 39 H 6.451726 4.489805 4.497199 2.318145 3.865736 40 H 6.925029 2.571052 2.606559 5.835774 5.191507 41 H 8.343611 5.192482 2.594902 4.753175 5.460646 42 H 5.848586 3.374635 6.074845 4.870515 2.131697 43 H 2.448293 6.801322 11.091039 6.176862 6.673031 44 H 8.005523 6.333130 7.070938 4.614868 3.127565 45 H 4.438825 8.683308 12.657646 7.046679 7.962917 46 H 4.892588 7.414967 10.127127 3.951809 5.979461 47 H 6.782687 10.838708 14.515740 8.504374 9.630518 48 H 7.110078 9.875982 12.391702 6.205745 8.090098 6 7 8 9 10 6 N 0.000000 7 N 5.072784 0.000000 8 N 6.940201 2.254099 0.000000 9 N 7.604354 10.639830 12.636677 0.000000 10 C 3.217733 2.972540 4.483153 10.352292 0.000000 11 C 2.491190 4.450861 5.924996 10.035686 1.560337 12 C 3.555361 2.423311 3.604869 10.380138 1.545644 13 C 4.660354 3.414764 4.374860 11.797653 1.533371 14 C 3.017793 5.374521 7.003105 10.081452 2.547822 15 C 1.296632 4.883449 6.480949 8.863269 2.551358 16 C 5.511297 4.288404 4.629068 12.897868 2.575567 17 C 5.487196 3.711993 4.708117 12.192215 2.545282 18 C 1.375665 5.969205 7.734281 6.862215 4.425931 19 C 6.841571 5.211314 5.172841 14.195843 3.864704 20 C 6.822386 4.735163 5.242023 13.547019 3.840311 21 C 6.031488 2.196794 1.321494 12.226772 3.589342 22 C 2.312736 6.456873 7.925809 7.773996 4.803510 23 C 7.385288 5.374211 5.438724 14.469242 4.330207 24 C 2.450212 6.675010 8.575185 5.392867 5.530114 25 C 6.382031 1.323146 1.351902 11.680728 4.115546 26 C 3.739033 7.857666 9.650185 4.830780 6.820963 27 C 2.823191 6.465135 8.545109 4.833850 5.580609 28 C 4.872160 8.708580 10.569420 3.508803 7.915593 29 C 4.207668 7.471089 9.567323 3.511695 6.871245 30 C 5.065346 8.540636 10.536359 2.591367 7.943093 31 C 6.460390 9.668695 11.670197 1.162168 9.259448 32 H 3.327432 4.964962 6.078415 10.930335 2.143536 33 H 2.933234 2.723847 4.167107 9.396767 2.156988 34 H 4.027885 3.299636 3.917585 11.056580 2.192821 35 H 2.780323 5.274873 7.146450 9.288887 2.819908 36 H 4.054362 5.497427 6.953284 11.040929 2.762343 37 H 3.255343 6.380586 7.964589 10.132155 3.498196 38 H 3.765667 1.930764 4.058495 9.666347 1.931964 39 H 5.256047 3.571035 4.960654 11.487494 2.702495 40 H 7.574478 6.041676 5.717780 15.035856 4.728089 41 H 7.565547 5.319022 5.839008 13.959547 4.710706 42 H 6.380441 3.225884 2.149958 12.836715 3.995461 43 H 3.356149 7.313545 8.666733 7.746661 5.822786 44 H 7.088912 2.102278 2.147719 11.841781 4.951012 45 H 4.102508 8.277248 9.913759 5.632717 7.117909 46 H 2.438708 5.715607 7.875781 5.656007 4.791407 47 H 5.840024 9.661664 11.448239 3.487802 8.898014 48 H 4.837745 7.602557 9.758178 3.493152 7.195255 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074133 0.000000 15 C 1.504035 2.895960 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839255 4.483233 17 C 3.559972 3.641991 1.396117 3.617958 4.908803 18 C 3.670325 4.422039 5.896725 4.272908 2.218035 19 C 4.437994 4.399612 2.449868 4.856648 5.819666 20 C 4.734102 4.806555 2.440365 4.676212 6.160447 21 C 4.890741 2.532265 3.596657 6.104877 5.421442 22 C 3.911260 4.560584 6.181611 4.754334 2.436683 23 C 5.066586 5.087673 2.796963 5.185885 6.520401 24 C 4.932974 5.536285 7.029425 5.321541 3.579920 25 C 5.633359 3.472238 4.210600 6.555710 6.139630 26 C 6.163794 6.680074 8.326395 6.593956 4.726973 27 C 5.207239 5.773423 7.034701 5.363791 4.112839 28 C 7.352835 7.802215 9.426205 7.666523 5.972773 29 C 6.568499 7.038817 8.302575 6.633455 5.497894 30 C 7.532609 7.964447 9.421625 7.689375 6.300909 31 C 8.906689 9.284929 10.719478 8.994742 7.711610 32 H 1.094934 2.821457 2.624948 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138169 2.571654 34 H 2.758717 1.090160 2.832786 4.230012 3.102873 35 H 2.161141 4.167660 3.546126 1.090867 2.735198 36 H 2.170873 4.236717 2.702659 1.093063 3.439532 37 H 2.163939 4.698977 4.014407 1.093096 2.718687 38 H 3.217230 2.403590 2.737856 3.769073 3.739955 39 H 3.742952 3.874244 2.127765 3.615122 4.931724 40 H 5.151446 5.082649 3.426008 5.639116 6.461140 41 H 5.616616 5.716585 3.426120 5.377874 7.018629 42 H 5.077136 2.872911 3.899646 6.379141 5.602049 43 H 4.946339 5.438193 7.182980 5.796187 3.496994 44 H 6.482404 4.455074 5.010493 7.271747 6.979126 45 H 6.352346 6.865302 8.598279 6.900648 4.858523 46 H 4.548562 5.164677 6.182641 4.602127 3.699442 47 H 8.294702 8.709961 10.413198 8.642013 6.871813 48 H 7.030920 7.466322 8.549184 6.963498 6.128557 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629997 6.807181 0.000000 19 C 1.384363 2.782145 7.988785 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714437 4.289742 6.801726 4.473761 4.969039 22 C 6.646060 7.284094 1.372708 7.997418 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901080 7.784276 1.469617 9.252397 9.152959 25 C 4.857984 4.332352 7.233955 5.526197 5.056882 26 C 9.115666 9.143704 2.510216 10.480815 10.508672 27 C 8.093050 7.557322 2.478433 9.395443 8.929849 28 C 10.307745 10.134312 3.778591 11.665630 11.512535 29 C 9.412008 8.723526 3.757900 10.697268 10.085672 30 C 10.446905 9.952361 4.270877 11.770305 11.326913 31 C 11.791049 11.168577 5.700055 13.099972 12.533397 32 H 2.737659 3.837111 4.307424 3.962270 4.801891 33 H 4.133946 4.488785 3.596630 5.466074 5.744832 34 H 2.891814 4.132058 4.747537 4.171614 5.127124 35 H 4.570480 3.837355 4.077922 5.591401 4.993600 36 H 3.384778 2.985133 5.339002 4.164548 3.833087 37 H 4.554604 4.616775 4.296732 5.514039 5.563910 38 H 4.020758 2.915579 4.908674 5.078330 4.234402 39 H 3.349589 1.084259 6.596232 3.866306 2.150506 40 H 2.152655 3.865446 8.640534 1.083350 3.409542 41 H 3.840761 2.165719 8.911893 3.398744 1.084071 42 H 3.636455 4.776071 7.073082 4.322430 5.333938 43 H 7.563842 8.323454 2.218186 8.904276 9.574161 44 H 5.746593 4.884029 7.942149 6.309444 5.514163 45 H 9.242912 9.538837 2.743589 10.610030 10.877461 46 H 7.324370 6.592429 2.662021 8.582359 7.954133 47 H 11.242284 11.166731 4.655877 12.608752 12.543526 48 H 9.749128 8.803103 4.626057 10.979830 10.132383 21 22 23 24 25 21 C 0.000000 22 C 6.856614 0.000000 23 C 5.027922 8.836932 0.000000 24 C 7.787368 2.539047 9.789185 0.000000 25 C 2.085868 7.650964 5.590527 7.917852 0.000000 26 C 8.848091 3.031420 11.092075 1.401956 9.051530 27 C 7.923549 3.772244 9.741352 1.401714 7.696924 28 C 9.877305 4.413750 12.193213 2.423510 9.866009 29 C 9.055565 4.954797 10.973647 2.423491 8.635030 30 C 9.976472 5.219104 12.145574 2.801503 9.681198 31 C 11.199233 6.624800 13.414716 4.230701 10.752576 32 H 4.928908 4.214641 4.827458 5.685283 6.023755 33 H 3.209966 3.808736 6.128322 4.610644 3.867729 34 H 2.647308 4.569327 5.117014 6.005586 4.132810 35 H 6.379167 4.855170 5.742107 4.875794 6.502388 36 H 6.126891 5.779572 4.328579 6.383524 6.555511 37 H 6.988799 4.638179 5.938282 5.353311 7.576503 38 H 3.680183 5.649366 5.132901 5.589711 3.148862 39 H 4.686701 7.264712 3.374555 7.403913 4.290620 40 H 4.977140 8.498058 2.161358 9.968080 6.266657 41 H 5.762193 9.422133 2.143135 9.827705 5.533413 42 H 1.081279 6.921033 5.115365 8.175709 3.145668 43 H 7.592578 1.080552 9.807615 2.948250 8.455357 44 H 3.131122 8.473478 6.180164 8.484983 1.081269 45 H 9.019558 2.736433 11.338949 2.163180 9.450103 46 H 7.299981 4.031001 8.831025 2.144392 6.966402 47 H 10.741945 5.077027 13.186276 3.407542 10.790479 48 H 9.367698 5.896307 11.124327 3.407547 8.717471 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807102 6.131723 8.072741 7.510006 8.386004 33 H 5.703817 4.896790 6.796892 6.133124 6.987098 34 H 7.040961 6.451343 8.255421 7.757257 8.577404 35 H 6.207847 4.664922 7.145783 5.849116 6.997485 36 H 7.674454 6.347025 8.729948 7.584174 8.696147 37 H 6.505764 5.547797 7.602108 6.796711 7.734594 38 H 6.919736 5.225721 7.767021 6.298177 7.501561 39 H 8.792649 6.997603 9.675243 8.071267 9.359613 40 H 11.137683 10.219841 12.371577 11.549111 12.566154 41 H 11.208176 9.474961 12.139396 10.552938 11.846585 42 H 9.168345 8.474559 10.279000 9.663452 10.509710 43 H 2.925934 4.318179 4.261151 5.319270 5.301284 44 H 9.617383 8.113398 10.319547 8.928661 10.007992 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871878 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302479 3.269919 0.000000 34 H 9.937588 2.607888 1.781051 0.000000 35 H 8.238957 3.058901 4.231622 4.727256 0.000000 36 H 9.973962 2.502295 4.707785 4.531774 1.776984 37 H 9.043449 2.480500 4.849411 4.872996 1.774874 38 H 8.666292 4.031617 2.575999 3.457049 3.462728 39 H 10.507100 4.290944 4.522608 4.588531 3.514742 40 H 13.922597 4.492898 6.144047 4.650465 6.467542 41 H 12.990135 5.778974 6.599614 6.129387 5.550865 42 H 11.779399 4.885490 3.598454 2.547989 6.810838 43 H 6.636509 5.149126 4.649645 5.350339 5.912323 44 H 10.981437 6.956385 4.760065 5.184858 7.099871 45 H 4.581506 6.841114 5.912005 7.062838 6.674309 46 H 4.600254 5.557916 4.405636 5.942635 3.805834 47 H 2.671529 8.953384 7.688224 9.097362 8.165955 48 H 2.673887 8.037983 6.622987 8.282015 6.066612 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969675 4.804738 0.000000 39 H 3.118175 4.670087 2.432361 0.000000 40 H 4.977645 6.169030 6.054525 4.949560 0.000000 41 H 4.493123 6.262732 4.787559 2.503785 4.296846 42 H 6.390152 7.160937 4.508422 5.347942 4.604143 43 H 6.817049 5.601256 6.642729 8.325668 9.336500 44 H 7.238828 8.323603 3.674285 4.678567 7.084063 45 H 7.987583 6.718138 7.449246 9.299782 11.177813 46 H 5.512023 4.933295 4.312599 5.976699 9.459284 47 H 9.717377 8.516750 8.798569 10.733993 13.276858 48 H 7.828243 7.209864 6.383606 8.044722 11.889706 41 42 43 44 45 41 H 0.000000 42 H 6.216120 0.000000 43 H 10.467255 7.585159 0.000000 44 H 5.802073 4.162224 9.279742 0.000000 45 H 11.648127 9.216791 2.267016 10.098665 0.000000 46 H 8.453407 7.915265 4.784085 7.358432 4.293677 47 H 13.191757 11.096617 4.714176 11.250867 2.456486 48 H 10.495470 10.065868 6.340634 8.890813 4.956857 46 47 48 46 H 0.000000 47 H 4.956682 0.000000 48 H 2.484919 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1742460655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3361 2648. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2624. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1448 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000185 -0.000000988 -0.000000553 2 9 0.000000096 -0.000000917 -0.000000183 3 9 0.000000112 0.000000134 -0.000000255 4 8 -0.000000008 0.000000406 0.000000234 5 7 -0.000000006 -0.000000316 0.000000851 6 7 -0.000000015 -0.000000066 -0.000000385 7 7 -0.000000314 -0.000000058 0.000001050 8 7 -0.000000430 -0.000000650 0.000001554 9 7 -0.000000072 0.000001117 0.000000263 10 6 -0.000000082 0.000000027 -0.000000086 11 6 0.000000092 -0.000000230 -0.000000626 12 6 -0.000000006 -0.000000493 0.000000452 13 6 0.000000078 -0.000000006 -0.000000029 14 6 0.000000119 0.000000372 -0.000000901 15 6 0.000000076 -0.000000239 -0.000000573 16 6 0.000000020 -0.000000364 -0.000000449 17 6 -0.000000017 0.000000449 -0.000000005 18 6 0.000000149 -0.000000257 -0.000000376 19 6 0.000000051 -0.000000405 -0.000000291 20 6 0.000000055 0.000000536 -0.000000081 21 6 -0.000000196 -0.000000599 0.000001098 22 6 0.000000069 -0.000000742 -0.000000506 23 6 -0.000000093 0.000000052 -0.000000132 24 6 0.000000046 0.000000028 -0.000000226 25 6 0.000000058 0.000000066 0.000001563 26 6 0.000000029 -0.000000156 -0.000000256 27 6 0.000000034 0.000000525 -0.000000122 28 6 0.000000044 0.000000131 -0.000000201 29 6 -0.000000022 0.000000811 0.000000062 30 6 -0.000000002 0.000000616 0.000000010 31 6 -0.000000171 0.000000884 0.000000219 32 1 0.000000132 -0.000000486 -0.000000700 33 1 -0.000000049 -0.000000474 0.000000417 34 1 0.000000026 -0.000000796 0.000000210 35 1 0.000000080 0.000000617 -0.000000756 36 1 0.000000142 0.000000413 -0.000000946 37 1 0.000000197 0.000000204 -0.000001291 38 1 -0.000000155 0.000000429 0.000000500 39 1 -0.000000060 0.000000810 0.000000087 40 1 0.000000095 -0.000000718 -0.000000405 41 1 -0.000000044 0.000000884 -0.000000018 42 1 -0.000000057 -0.000001082 0.000000919 43 1 0.000000121 -0.000001060 -0.000000517 44 1 -0.000000309 0.000000292 0.000001786 45 1 0.000000095 -0.000000541 -0.000000400 46 1 -0.000000022 0.000000705 -0.000000044 47 1 0.000000012 -0.000000066 -0.000000160 48 1 -0.000000087 0.000001204 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001786 RMS 0.000000510 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 0.000000038 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 20 87 DE= 2.18D-11 DEPred=-1.33D-11 R=-1.65D+00 Trust test=-1.65D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 -1 0 Eigenvalues --- 0.00204 0.00240 0.00305 0.00382 0.00554 Eigenvalues --- 0.00581 0.00958 0.01261 0.01501 0.01672 Eigenvalues --- 0.01817 0.01964 0.02021 0.02067 0.02081 Eigenvalues --- 0.02137 0.02144 0.02175 0.02176 0.02187 Eigenvalues --- 0.02206 0.02211 0.02217 0.02239 0.02249 Eigenvalues --- 0.02269 0.02276 0.02295 0.02431 0.02472 Eigenvalues --- 0.02518 0.02581 0.02868 0.03240 0.03908 Eigenvalues --- 0.04879 0.04939 0.05323 0.05584 0.05638 Eigenvalues --- 0.05717 0.05866 0.06043 0.06549 0.06625 Eigenvalues --- 0.07181 0.08291 0.08338 0.09406 0.12512 Eigenvalues --- 0.14573 0.14967 0.15356 0.15985 0.15989 Eigenvalues --- 0.15995 0.16000 0.16005 0.16006 0.16016 Eigenvalues --- 0.16039 0.16063 0.16198 0.16843 0.17334 Eigenvalues --- 0.17839 0.18859 0.21025 0.22022 0.22278 Eigenvalues --- 0.22677 0.23056 0.23295 0.24031 0.24218 Eigenvalues --- 0.24477 0.24759 0.24811 0.25001 0.25101 Eigenvalues --- 0.25317 0.25647 0.25852 0.26836 0.27586 Eigenvalues --- 0.28164 0.28798 0.29432 0.31058 0.31824 Eigenvalues --- 0.32049 0.33009 0.33845 0.34450 0.34507 Eigenvalues --- 0.34515 0.34565 0.34802 0.35223 0.35329 Eigenvalues --- 0.35405 0.35432 0.35470 0.35512 0.35575 Eigenvalues --- 0.35614 0.35711 0.35898 0.35956 0.36070 Eigenvalues --- 0.36326 0.41234 0.42120 0.42407 0.42532 Eigenvalues --- 0.43078 0.44357 0.45138 0.45627 0.46319 Eigenvalues --- 0.46724 0.46898 0.47537 0.47747 0.47807 Eigenvalues --- 0.48845 0.49320 0.50134 0.51588 0.52563 Eigenvalues --- 0.53777 0.54017 0.56388 0.57210 0.61580 Eigenvalues --- 0.64238 0.66967 1.26901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.58739352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03549083D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.032500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726691 2.571943 2 9 0 -3.562990 -1.071734 1.753725 3 9 0 -7.004177 -1.083844 -1.411525 4 8 0 -0.860874 0.258451 -1.269392 5 7 0 -2.103464 2.031834 0.710600 6 7 0 1.541900 -1.033025 0.241347 7 7 0 -1.798980 2.729511 -0.403064 8 7 0 -3.482928 3.731105 0.711427 9 7 0 8.620922 0.986166 -1.665614 10 6 0 -1.547675 -0.221118 -0.144929 11 6 0 -0.889163 -1.576753 0.259136 12 6 0 -1.407288 0.798725 1.007992 13 6 0 -3.027263 -0.455952 -0.471874 14 6 0 -0.801473 -2.524453 -0.938167 15 6 0 0.471844 -1.400747 0.874603 16 6 0 -3.961824 -0.867185 0.477987 17 6 0 -3.505978 -0.269872 -1.770083 18 6 0 2.641017 -0.979568 1.066900 19 6 0 -5.299322 -1.084678 0.194691 20 6 0 -4.839750 -0.476108 -2.105846 21 6 0 -3.110449 2.639862 1.357025 22 6 0 2.392181 -1.322849 2.372490 23 6 0 -5.716748 -0.880307 -1.111875 24 6 0 3.933582 -0.568409 0.501216 25 6 0 -2.655885 3.736682 -0.357968 26 6 0 5.117458 -0.612708 1.250853 27 6 0 3.990435 -0.117256 -0.824692 28 6 0 6.322813 -0.213594 0.698909 29 6 0 5.191556 0.283473 -1.386934 30 6 0 6.367433 0.238909 -0.627069 31 6 0 7.609996 0.650973 -1.200526 32 1 0 -1.538705 -2.019638 1.021258 33 1 0 -0.345907 1.022484 1.144183 34 1 0 -1.815382 0.405588 1.939309 35 1 0 -0.137765 -2.106963 -1.696575 36 1 0 -1.789389 -2.680570 -1.379116 37 1 0 -0.406943 -3.493533 -0.621800 38 1 0 -1.036875 1.216821 -1.329793 39 1 0 -2.794830 0.038122 -2.528388 40 1 0 -5.988625 -1.401971 0.967888 41 1 0 -5.200498 -0.328860 -3.117473 42 1 0 -3.527725 2.261409 2.279965 43 1 0 3.074638 -1.355110 3.209630 44 1 0 -2.674850 4.499373 -1.124184 45 1 0 5.104028 -0.969944 2.275526 46 1 0 3.073673 -0.085976 -1.403050 47 1 0 7.234563 -0.252406 1.285439 48 1 0 5.227045 0.633148 -2.413332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732541 4.675546 0.000000 4 O 4.610880 4.267324 6.289843 0.000000 5 N 5.067323 3.584755 6.182868 2.934158 0.000000 6 N 2.560374 5.324349 8.704597 3.118263 4.785628 7 N 5.929253 4.713060 6.530907 2.781493 1.348967 8 N 7.147321 4.915288 6.331655 4.781018 2.188708 9 N 9.349954 12.820864 15.763668 9.517932 11.034141 10 C 3.857810 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358259 2.388550 3.834090 12 C 3.665453 2.949879 6.381481 2.403527 1.446949 13 C 5.007362 2.370544 4.134373 2.416536 2.905294 14 C 3.915888 4.121001 6.385371 2.803175 5.017307 15 C 1.749068 4.142583 7.824175 3.020893 4.294383 16 C 5.218506 1.352190 3.587912 3.733132 3.451365 17 C 6.245469 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242590 9.959078 4.387960 5.630772 19 C 6.522255 2.333582 2.342320 4.862854 4.493587 20 C 7.387960 4.108671 2.352906 4.131669 4.659335 21 C 5.947320 3.760068 6.057390 4.198782 1.342230 22 C 1.712244 5.992494 10.132494 5.132853 5.850350 23 C 7.481950 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617132 11.115702 5.177409 6.576551 25 C 7.068698 5.329443 6.576861 4.018812 2.086508 26 C 4.705983 8.707110 12.419512 6.546068 7.708903 27 C 4.969022 8.038252 11.052609 4.886115 6.641635 28 C 6.079708 9.978885 13.521092 7.463404 8.720334 29 C 6.287104 9.399063 12.272166 6.053623 7.789334 30 C 6.764804 10.295594 13.459755 7.256816 8.761280 31 C 8.190138 11.684645 14.718293 8.480239 9.995523 32 H 2.772008 2.352182 6.055207 3.300943 4.102425 33 H 3.282709 3.886761 7.436452 2.583463 2.072628 34 H 3.387926 2.295877 6.353746 3.350894 2.058493 35 H 4.374443 4.970758 6.948068 2.510091 5.175723 36 H 4.787460 3.943184 5.453861 3.084157 5.164525 37 H 3.825932 4.633450 7.067798 3.834425 5.931540 38 H 5.200572 4.596393 6.395970 0.976267 2.442348 39 H 6.451718 4.489805 4.497198 2.318146 3.865737 40 H 6.925031 2.571051 2.606561 5.835773 5.191502 41 H 8.343606 5.192482 2.594902 4.753175 5.460645 42 H 5.848565 3.374614 6.074828 4.870510 2.131696 43 H 2.448292 6.801328 11.091041 6.176850 6.673026 44 H 8.005502 6.333119 7.070923 4.614869 3.127565 45 H 4.438826 8.683308 12.657644 7.046663 7.962889 46 H 4.892590 7.415001 10.127136 3.951855 5.979580 47 H 6.782687 10.838715 14.515738 8.504366 9.630522 48 H 7.110080 9.876016 12.391710 6.205784 8.090218 6 7 8 9 10 6 N 0.000000 7 N 5.072812 0.000000 8 N 6.940231 2.254099 0.000000 9 N 7.604353 10.639908 12.636780 0.000000 10 C 3.217743 2.972540 4.483148 10.352313 0.000000 11 C 2.491190 4.450863 5.924993 10.035684 1.560337 12 C 3.555385 2.423311 3.604869 10.380188 1.545644 13 C 4.660359 3.414761 4.374846 11.797667 1.533370 14 C 3.017782 5.374522 7.003097 10.081427 2.547822 15 C 1.296631 4.883453 6.480953 8.863268 2.551358 16 C 5.511304 4.288399 4.629050 12.897885 2.575566 17 C 5.487197 3.711992 4.708103 12.192221 2.545281 18 C 1.375665 5.969224 7.734307 6.862216 4.425937 19 C 6.841576 5.211309 5.172820 14.195856 3.864704 20 C 6.822385 4.735160 5.242007 13.547020 3.840310 21 C 6.031516 2.196793 1.321494 12.226861 3.589336 22 C 2.312736 6.456868 7.925811 7.773999 4.803506 23 C 7.385289 5.374207 5.438704 14.469248 4.330206 24 C 2.450213 6.675047 8.575233 5.392867 5.530125 25 C 6.382059 1.323146 1.351902 11.680824 4.115543 26 C 3.739035 7.857670 9.650199 4.830780 6.820964 27 C 2.823189 6.465229 8.545215 4.833850 5.580638 28 C 4.872162 8.708601 10.569454 3.508803 7.915598 29 C 4.207666 7.471190 9.567442 3.511694 6.871274 30 C 5.065346 8.540701 10.536442 2.591367 7.943111 31 C 6.460389 9.668768 11.670293 1.162167 9.259468 32 H 3.327431 4.964963 6.078408 10.930332 2.143537 33 H 2.933265 2.723845 4.167110 9.396824 2.156988 34 H 4.027906 3.299636 3.917584 11.056627 2.192823 35 H 2.780316 5.274874 7.146442 9.288864 2.819905 36 H 4.054355 5.497431 6.953274 11.040907 2.762345 37 H 3.255320 6.380587 7.964583 10.132107 3.498197 38 H 3.765683 1.930767 4.058495 9.666386 1.931965 39 H 5.256046 3.571036 4.960646 11.487497 2.702496 40 H 7.574483 6.041670 5.717758 15.035871 4.728088 41 H 7.565544 5.319020 5.838993 13.959544 4.710706 42 H 6.380467 3.225883 2.149958 12.836801 3.995453 43 H 3.356148 7.313538 8.666734 7.746666 5.822781 44 H 7.088941 2.102279 2.147719 11.841885 4.951010 45 H 4.102514 8.277217 9.913732 5.632716 7.117899 46 H 2.438703 5.715740 7.875921 5.656006 4.791449 47 H 5.840027 9.661665 11.448252 3.487802 8.898013 48 H 4.837742 7.602692 9.758334 3.493152 7.195293 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074129 0.000000 15 C 1.504035 2.895964 3.866445 2.483986 0.000000 16 C 3.161111 3.095450 1.394543 3.839250 4.483236 17 C 3.559971 3.641992 1.396117 3.617951 4.908800 18 C 3.670325 4.422055 5.896728 4.272904 2.218035 19 C 4.437994 4.399613 2.449868 4.856641 5.819669 20 C 4.734099 4.806556 2.440365 4.676203 6.160444 21 C 4.890738 2.532265 3.596645 6.104869 5.421446 22 C 3.911260 4.560580 6.181609 4.754338 2.436683 23 C 5.066584 5.087674 2.796963 5.185876 6.520401 24 C 4.932974 5.536314 7.029432 5.321530 3.579920 25 C 5.633358 3.472238 4.210591 6.555707 6.139634 26 C 6.163797 6.680078 8.326395 6.593961 4.726975 27 C 5.207235 5.773489 7.034720 5.363754 4.112838 28 C 7.352837 7.802230 9.426208 7.666521 5.972775 29 C 6.568495 7.038884 8.302594 6.633418 5.497892 30 C 7.532608 7.964490 9.421637 7.689354 6.300909 31 C 8.906688 9.284977 10.719492 8.994719 7.711610 32 H 1.094934 2.821457 2.624950 2.153531 2.108754 33 H 2.799012 1.093227 3.462236 4.138173 2.571660 34 H 2.758720 1.090160 2.832791 4.230013 3.102878 35 H 2.161141 4.167661 3.546116 1.090867 2.735201 36 H 2.170873 4.236718 2.702656 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718684 38 H 3.217230 2.403591 2.737854 3.769074 3.739955 39 H 3.742951 3.874246 2.127766 3.615116 4.931720 40 H 5.151445 5.082649 3.426008 5.639109 6.461143 41 H 5.616612 5.716586 3.426120 5.377864 7.018624 42 H 5.077129 2.872910 3.899632 6.379129 5.602052 43 H 4.946338 5.438187 7.182977 5.796190 3.496994 44 H 6.482404 4.455074 5.010484 7.271745 6.979130 45 H 6.352353 6.865280 8.598273 6.900671 4.858529 46 H 4.548555 5.164769 6.182669 4.602070 3.699438 47 H 8.294705 8.709963 10.413197 8.642020 6.871815 48 H 7.030914 7.466408 8.549211 6.963447 6.128554 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630004 6.807180 0.000000 19 C 1.384363 2.782145 7.988791 0.000000 20 C 2.756789 1.390762 8.141356 2.423641 0.000000 21 C 3.714421 4.289732 6.801750 4.473744 4.969027 22 C 6.646062 7.284089 1.372708 7.997421 8.548292 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901091 7.784277 1.469617 9.252405 9.152958 25 C 4.857972 4.332344 7.233978 5.526184 5.056871 26 C 9.115670 9.143700 2.510216 10.480818 10.508667 27 C 8.093070 7.557332 2.478433 9.395458 8.929855 28 C 10.307751 10.134309 3.778592 11.665635 11.512532 29 C 9.412029 8.723536 3.757901 10.697284 10.085678 30 C 10.446920 9.952366 4.270877 11.770316 11.326914 31 C 11.791065 11.168582 5.700055 13.099985 12.533399 32 H 2.737663 3.837113 4.307425 3.962273 4.801892 33 H 4.133947 4.488783 3.596651 5.466076 5.744831 34 H 2.891819 4.132063 4.747552 4.171621 5.127130 35 H 4.570470 3.837339 4.077921 5.591389 4.993582 36 H 3.384770 2.985130 5.338999 4.164537 3.833079 37 H 4.554604 4.616770 4.296719 5.514038 5.563904 38 H 4.020755 2.915576 4.908681 5.078327 4.234398 39 H 3.349589 1.084259 6.596228 3.866306 2.150505 40 H 2.152655 3.865446 8.640542 1.083350 3.409542 41 H 3.840760 2.165719 8.911889 3.398743 1.084071 42 H 3.636436 4.776059 7.073106 4.322409 5.333924 43 H 7.563844 8.323449 2.218187 8.904280 9.574157 44 H 5.746581 4.884021 7.942171 6.309431 5.514152 45 H 9.242909 9.538829 2.743591 10.610030 10.877455 46 H 7.324397 6.592446 2.662020 8.582379 7.954143 47 H 11.242287 11.166725 4.655877 12.608755 12.543521 48 H 9.749155 8.803119 4.626057 10.979850 10.132392 21 22 23 24 25 21 C 0.000000 22 C 6.856616 0.000000 23 C 5.027908 8.836932 0.000000 24 C 7.787412 2.539048 9.789188 0.000000 25 C 2.085868 7.650962 5.590514 7.917896 0.000000 26 C 8.848104 3.031420 11.092074 1.401956 9.051539 27 C 7.923645 3.772246 9.741361 1.401714 7.697028 28 C 9.877336 4.413750 12.193214 2.423510 9.866037 29 C 9.055670 4.954799 10.973656 2.423491 8.635146 30 C 9.976545 5.219107 12.145579 2.801503 9.681275 31 C 11.199316 6.624803 13.414722 4.230702 10.752665 32 H 4.928901 4.214642 4.827461 5.685282 6.023752 33 H 3.209970 3.808733 6.128323 4.610680 3.867729 34 H 2.647307 4.569324 5.117021 6.005611 4.132810 35 H 6.379160 4.855178 5.742091 4.875787 6.502384 36 H 6.126881 5.779575 4.328569 6.383516 6.555508 37 H 6.988793 4.638183 5.938279 5.353286 7.576501 38 H 3.680183 5.649358 5.132898 5.589730 3.148863 39 H 4.686694 7.264705 3.374555 7.403912 4.290615 40 H 4.977122 8.498063 2.161358 9.968089 6.266643 41 H 5.762182 9.422127 2.143135 9.827701 5.533404 42 H 1.081279 6.921036 5.115348 8.175751 3.145668 43 H 7.592579 1.080552 9.807615 2.948252 8.455353 44 H 3.131122 8.473476 6.180150 8.485028 1.081269 45 H 9.019533 2.736432 11.338946 2.163181 9.450073 46 H 7.300108 4.031004 8.831038 2.144392 6.966544 47 H 10.741956 5.077026 13.186274 3.407542 10.790486 48 H 9.367833 5.896310 11.124339 3.407547 8.717627 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424367 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807104 6.131719 8.072742 7.510001 8.386002 33 H 5.703823 4.896870 6.796910 6.133203 6.987149 34 H 7.040964 6.451402 8.255435 7.757318 8.577444 35 H 6.207857 4.664885 7.145786 5.849078 6.997468 36 H 7.674460 6.346994 8.729948 7.584142 8.696130 37 H 6.505766 5.547733 7.602098 6.796646 7.734554 38 H 6.919735 5.225776 7.767028 6.298234 7.501594 39 H 8.792642 6.997611 9.675238 8.071275 9.359615 40 H 11.137688 10.219857 12.371585 11.549128 12.566167 41 H 11.208170 9.474961 12.139389 10.552938 11.846582 42 H 9.168359 8.474649 10.279031 9.663551 10.509781 43 H 2.925933 4.318184 4.261153 5.319275 5.301288 44 H 9.617393 8.113507 10.319577 8.928784 10.008074 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872374 1.084810 3.406262 2.156616 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302534 3.269921 0.000000 34 H 9.937632 2.607890 1.781051 0.000000 35 H 8.238936 3.058901 4.231627 4.727257 0.000000 36 H 9.973942 2.502293 4.707790 4.531775 1.776983 37 H 9.043404 2.480502 4.849415 4.872999 1.774873 38 H 8.666329 4.031618 2.575997 3.457051 3.462726 39 H 10.507103 4.290946 4.522607 4.588536 3.514727 40 H 13.922611 4.492900 6.144048 4.650471 6.467530 41 H 12.990132 5.778976 6.599613 6.129393 5.550845 42 H 11.779479 4.885479 3.598458 2.547987 6.810828 43 H 6.636514 5.149126 4.649640 5.350334 5.912331 44 H 10.981532 6.956383 4.760065 5.184858 7.099868 45 H 4.581505 6.841121 5.911979 7.062816 6.674338 46 H 4.600254 5.557909 4.405747 5.942715 3.805769 47 H 2.671529 8.953387 7.688227 9.097363 8.165966 48 H 2.673887 8.037976 6.623087 8.282092 6.066558 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969682 4.804738 0.000000 39 H 3.118177 4.670083 2.432359 0.000000 40 H 4.977633 6.169029 6.054522 4.949560 0.000000 41 H 4.493116 6.262724 4.787556 2.503784 4.296846 42 H 6.390136 7.160927 4.508420 5.347934 4.604121 43 H 6.817052 5.601260 6.642720 8.325660 9.336506 44 H 7.238827 8.323602 3.674287 4.678563 7.084048 45 H 7.987606 6.718169 7.449225 9.299772 11.177814 46 H 5.511975 4.933202 4.312685 5.976714 9.459304 47 H 9.717384 8.516753 8.798566 10.733985 13.276862 48 H 7.828198 7.209778 6.383684 8.044736 11.889727 41 42 43 44 45 41 H 0.000000 42 H 6.216108 0.000000 43 H 10.467249 7.585162 0.000000 44 H 5.802063 4.162224 9.279738 0.000000 45 H 11.648120 9.216769 2.267008 10.098634 0.000000 46 H 8.453410 7.915382 4.784091 7.358580 4.293678 47 H 13.191749 11.096630 4.714175 11.250874 2.456484 48 H 10.495472 10.065995 6.340641 8.890981 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757734 0.0628112 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1736559008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1449 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1448 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 -0.000000061 -0.000000977 -0.000000847 2 9 0.000000026 -0.000000836 -0.000000487 3 9 0.000000077 0.000000125 -0.000000199 4 8 0.000000008 0.000000382 -0.000000016 5 7 -0.000000121 -0.000000538 0.000000822 6 7 0.000000276 0.000000153 -0.000000312 7 7 -0.000000046 0.000000072 0.000000981 8 7 -0.000000140 -0.000000406 0.000001309 9 7 -0.000000012 0.000001133 0.000000271 10 6 0.000000144 -0.000000073 0.000000103 11 6 -0.000000005 0.000000012 -0.000000404 12 6 -0.000000075 -0.000000298 0.000000344 13 6 -0.000000066 0.000000025 -0.000000452 14 6 0.000000209 0.000000052 -0.000001081 15 6 0.000000168 -0.000000475 -0.000000241 16 6 -0.000000181 -0.000000587 0.000000248 17 6 -0.000000028 0.000000481 -0.000000035 18 6 -0.000000261 -0.000000408 -0.000000588 19 6 0.000000375 -0.000000350 -0.000000058 20 6 -0.000000164 0.000000471 0.000000039 21 6 0.000000007 -0.000000838 0.000001232 22 6 0.000000349 -0.000000686 -0.000000422 23 6 0.000000004 0.000000173 -0.000000626 24 6 0.000000106 0.000000065 -0.000000157 25 6 -0.000000458 0.000000040 0.000001735 26 6 0.000000172 -0.000000226 -0.000000240 27 6 -0.000000082 0.000000669 -0.000000292 28 6 -0.000000107 -0.000000022 0.000000183 29 6 -0.000000169 0.000000789 0.000000104 30 6 0.000000093 0.000000655 -0.000000147 31 6 -0.000000179 0.000000937 0.000000149 32 1 0.000000155 -0.000000395 -0.000000733 33 1 -0.000000059 -0.000000459 0.000000463 34 1 -0.000000027 -0.000000928 0.000000183 35 1 0.000000097 0.000000685 -0.000000747 36 1 0.000000134 0.000000452 -0.000000926 37 1 0.000000127 0.000000259 -0.000001252 38 1 -0.000000120 0.000000462 0.000000591 39 1 0.000000007 0.000000788 0.000000151 40 1 0.000000034 -0.000000745 -0.000000399 41 1 -0.000000051 0.000000882 -0.000000013 42 1 -0.000000171 -0.000001007 0.000001009 43 1 0.000000156 -0.000001012 -0.000000528 44 1 -0.000000238 0.000000216 0.000001780 45 1 0.000000074 -0.000000586 -0.000000453 46 1 0.000000039 0.000000697 -0.000000006 47 1 0.000000084 -0.000000073 -0.000000167 48 1 -0.000000098 0.000001249 0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001780 RMS 0.000000523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000064 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 20 88 DE= 5.00D-12 DEPred=-2.03D-11 R=-2.46D-01 Trust test=-2.46D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00138 0.00283 0.00303 0.00372 0.00548 Eigenvalues --- 0.00593 0.00954 0.01254 0.01502 0.01668 Eigenvalues --- 0.01817 0.01975 0.02018 0.02067 0.02081 Eigenvalues --- 0.02137 0.02144 0.02173 0.02176 0.02188 Eigenvalues --- 0.02205 0.02211 0.02216 0.02239 0.02249 Eigenvalues --- 0.02269 0.02276 0.02295 0.02428 0.02472 Eigenvalues --- 0.02518 0.02574 0.02864 0.03200 0.03905 Eigenvalues --- 0.04866 0.04939 0.05279 0.05581 0.05637 Eigenvalues --- 0.05722 0.05851 0.06041 0.06555 0.06609 Eigenvalues --- 0.07161 0.08317 0.08338 0.09415 0.12483 Eigenvalues --- 0.14695 0.15063 0.15465 0.15985 0.15989 Eigenvalues --- 0.15995 0.16000 0.16005 0.16006 0.16016 Eigenvalues --- 0.16047 0.16070 0.16207 0.16864 0.17405 Eigenvalues --- 0.17843 0.18856 0.20894 0.22026 0.22344 Eigenvalues --- 0.22682 0.23165 0.23300 0.24005 0.24210 Eigenvalues --- 0.24558 0.24751 0.24855 0.25003 0.25098 Eigenvalues --- 0.25545 0.25651 0.25850 0.26860 0.27598 Eigenvalues --- 0.28284 0.28800 0.29416 0.31177 0.31765 Eigenvalues --- 0.32237 0.33082 0.34005 0.34462 0.34507 Eigenvalues --- 0.34537 0.34612 0.34805 0.35206 0.35333 Eigenvalues --- 0.35405 0.35430 0.35477 0.35522 0.35558 Eigenvalues --- 0.35623 0.35712 0.35904 0.35952 0.36073 Eigenvalues --- 0.36352 0.41328 0.42093 0.42512 0.42590 Eigenvalues --- 0.43079 0.44662 0.45119 0.45625 0.46408 Eigenvalues --- 0.46741 0.47291 0.47574 0.47734 0.47831 Eigenvalues --- 0.48931 0.49404 0.50251 0.51538 0.52564 Eigenvalues --- 0.53737 0.53995 0.56386 0.57231 0.61557 Eigenvalues --- 0.64277 0.66925 1.26902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-4.60618733D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57428 0.42572 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 -0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 -0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 -0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 -0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 -0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 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-0.00000 -0.00000 -0.00264 D99 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D100 3.13837 0.00000 0.00000 -0.00000 0.00000 3.13837 D101 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D102 0.01473 0.00000 0.00000 -0.00000 0.00000 0.01473 D103 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D104 -3.12773 0.00000 0.00000 -0.00000 0.00000 -3.12773 D105 3.13649 -0.00000 -0.00000 0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 -0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 -0.00000 0.00000 -0.00000 -0.00426 D108 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 -0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 0.00000 -0.00000 0.00000 -0.00000 3.13048 D112 -0.00704 -0.00000 -0.00000 0.00000 -0.00000 -0.00704 D113 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 0.00000 0.00000 -0.00000 0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 0.00000 3.14037 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 -0.00000 0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D119 3.13648 -0.00000 -0.00000 0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 -0.00000 0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.422165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726719 2.571939 2 9 0 -3.562987 -1.071725 1.753731 3 9 0 -7.004186 -1.083832 -1.411506 4 8 0 -0.860875 0.258431 -1.269404 5 7 0 -2.103446 2.031833 0.710584 6 7 0 1.541895 -1.033030 0.241348 7 7 0 -1.798963 2.729500 -0.403087 8 7 0 -3.482893 3.731117 0.711410 9 7 0 8.620907 0.986214 -1.665596 10 6 0 -1.547673 -0.221128 -0.144935 11 6 0 -0.889168 -1.576763 0.259137 12 6 0 -1.407278 0.798720 1.007980 13 6 0 -3.027265 -0.455957 -0.471873 14 6 0 -0.801482 -2.524471 -0.938161 15 6 0 0.471841 -1.400760 0.874603 16 6 0 -3.961824 -0.867180 0.477993 17 6 0 -3.505983 -0.269880 -1.770082 18 6 0 2.641013 -0.979578 1.066899 19 6 0 -5.299324 -1.084667 0.194703 20 6 0 -4.839758 -0.476111 -2.105839 21 6 0 -3.110420 2.639875 1.357012 22 6 0 2.392180 -1.322871 2.372487 23 6 0 -5.716754 -0.880300 -1.111863 24 6 0 3.933576 -0.568408 0.501218 25 6 0 -2.655857 3.736681 -0.357991 26 6 0 5.117456 -0.612729 1.250848 27 6 0 3.990423 -0.117224 -0.824679 28 6 0 6.322808 -0.213602 0.698908 29 6 0 5.191541 0.283518 -1.386917 30 6 0 6.367422 0.238934 -0.627059 31 6 0 7.609982 0.651011 -1.200512 32 1 0 -1.538711 -2.019642 1.021261 33 1 0 -0.345896 1.022472 1.144168 34 1 0 -1.815374 0.405589 1.939299 35 1 0 -0.137768 -2.106990 -1.696570 36 1 0 -1.789398 -2.680582 -1.379112 37 1 0 -0.406960 -3.493552 -0.621788 38 1 0 -1.036870 1.216802 -1.329808 39 1 0 -2.794836 0.038105 -2.528391 40 1 0 -5.988627 -1.401952 0.967904 41 1 0 -5.200509 -0.328866 -3.117465 42 1 0 -3.527694 2.261433 2.279957 43 1 0 3.074639 -1.355135 3.209626 44 1 0 -2.674820 4.499367 -1.124211 45 1 0 5.104030 -0.969992 2.275512 46 1 0 3.073657 -0.085928 -1.403032 47 1 0 7.234562 -0.252431 1.285432 48 1 0 5.227025 0.633218 -2.413307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732541 4.675546 0.000000 4 O 4.610890 4.267325 6.289843 0.000000 5 N 5.067337 3.584758 6.182870 2.934159 0.000000 6 N 2.560374 5.324342 8.704597 3.118260 4.785611 7 N 5.929268 4.713062 6.530908 2.781492 1.348967 8 N 7.147335 4.915297 6.331667 4.781020 2.188708 9 N 9.349953 12.820849 15.763667 9.517922 11.034098 10 C 3.857818 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104542 6.358261 2.388551 3.834090 12 C 3.665467 2.949880 6.381480 2.403528 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905296 14 C 3.915880 4.121003 6.385377 2.803175 5.017307 15 C 1.749067 4.142580 7.824175 3.020896 4.294381 16 C 5.218507 1.352190 3.587912 3.733132 3.451368 17 C 6.245473 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242583 9.959078 4.387961 5.630759 19 C 6.522255 2.333582 2.342320 4.862854 4.493589 20 C 7.387963 4.108671 2.352906 4.131669 4.659337 21 C 5.947333 3.760077 6.057400 4.198785 1.342230 22 C 1.712244 5.992490 10.132494 5.132860 5.850352 23 C 7.481951 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617123 11.115701 5.177405 6.576528 25 C 7.068713 5.329448 6.576868 4.018813 2.086508 26 C 4.705983 8.707103 12.419511 6.546070 7.708892 27 C 4.969022 8.038238 11.052607 4.886101 6.641590 28 C 6.079707 9.978876 13.521092 7.463402 8.720314 29 C 6.287104 9.399048 12.272163 6.053609 7.789284 30 C 6.764803 10.295582 13.459753 7.256808 8.761243 31 C 8.190137 11.684631 14.718291 8.480229 9.995481 32 H 2.772006 2.352180 6.055206 3.300942 4.102425 33 H 3.282724 3.886760 7.436452 2.583465 2.072628 34 H 3.387940 2.295875 6.353742 3.350894 2.058493 35 H 4.374433 4.970762 6.948080 2.510093 5.175725 36 H 4.787455 3.943189 5.453868 3.084151 5.164524 37 H 3.825919 4.633448 7.067800 3.834426 5.931539 38 H 5.200583 4.596394 6.395971 0.976267 2.442347 39 H 6.451723 4.489805 4.497199 2.318145 3.865737 40 H 6.925031 2.571052 2.606560 5.835774 5.191505 41 H 8.343609 5.192482 2.594902 4.753175 5.460646 42 H 5.848578 3.374626 6.074841 4.870514 2.131697 43 H 2.448293 6.801325 11.091040 6.176858 6.673030 44 H 8.005517 6.333124 7.070930 4.614869 3.127565 45 H 4.438825 8.683305 12.657644 7.046669 7.962893 46 H 4.892589 7.414984 10.127132 3.951833 5.979522 47 H 6.782687 10.838708 14.515738 8.504368 9.630509 48 H 7.110079 9.875998 12.391706 6.205764 8.090156 6 7 8 9 10 6 N 0.000000 7 N 5.072795 0.000000 8 N 6.940213 2.254099 0.000000 9 N 7.604354 10.639862 12.636718 0.000000 10 C 3.217737 2.972540 4.483151 10.352300 0.000000 11 C 2.491190 4.450862 5.924995 10.035685 1.560337 12 C 3.555370 2.423311 3.604869 10.380158 1.545644 13 C 4.660356 3.414761 4.374854 11.797659 1.533371 14 C 3.017789 5.374521 7.003102 10.081442 2.547822 15 C 1.296632 4.883451 6.480951 8.863269 2.551359 16 C 5.511300 4.288400 4.629060 12.897875 2.575567 17 C 5.487196 3.711991 4.708112 12.192218 2.545282 18 C 1.375665 5.969213 7.734290 6.862215 4.425933 19 C 6.841573 5.211310 5.172832 14.195848 3.864704 20 C 6.822385 4.735160 5.242017 13.547019 3.840310 21 C 6.031498 2.196793 1.321494 12.226807 3.589340 22 C 2.312736 6.456872 7.925809 7.773997 4.803509 23 C 7.385288 5.374208 5.438716 14.469244 4.330207 24 C 2.450213 6.675025 8.575203 5.392867 5.530118 25 C 6.382042 1.323146 1.351902 11.680767 4.115545 26 C 3.739034 7.857661 9.650181 4.830780 6.820961 27 C 2.823190 6.465180 8.545159 4.833850 5.580623 28 C 4.872161 8.708583 10.569426 3.508802 7.915593 29 C 4.207666 7.471137 9.567378 3.511695 6.871258 30 C 5.065346 8.540663 10.536392 2.591367 7.943100 31 C 6.460390 9.668725 11.670235 1.162168 9.259456 32 H 3.327431 4.964962 6.078411 10.930334 2.143536 33 H 2.933245 2.723847 4.167108 9.396789 2.156988 34 H 4.027892 3.299636 3.917584 11.056598 2.192822 35 H 2.780320 5.274874 7.146448 9.288878 2.819908 36 H 4.054359 5.497427 6.953280 11.040920 2.762343 37 H 3.255335 6.380586 7.964586 10.132138 3.498196 38 H 3.765674 1.930765 4.058496 9.666364 1.931964 39 H 5.256046 3.571034 4.960652 11.487494 2.702495 40 H 7.574480 6.041672 5.717770 15.035862 4.728089 41 H 7.565546 5.319020 5.839003 13.959546 4.710706 42 H 6.380450 3.225883 2.149958 12.836747 3.995459 43 H 3.356149 7.313544 8.666734 7.746663 5.822785 44 H 7.088924 2.102278 2.147719 11.841824 4.951011 45 H 4.102512 8.277224 9.913733 5.632716 7.117901 46 H 2.438705 5.715676 7.875853 5.656006 4.791428 47 H 5.840026 9.661655 11.448231 3.487802 8.898010 48 H 4.837743 7.602624 9.758254 3.493153 7.195273 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074131 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839254 4.483235 17 C 3.559972 3.641991 1.396117 3.617955 4.908802 18 C 3.670325 4.422045 5.896726 4.272907 2.218035 19 C 4.437994 4.399613 2.449868 4.856645 5.819668 20 C 4.734101 4.806556 2.440365 4.676209 6.160446 21 C 4.890740 2.532265 3.596653 6.104874 5.421444 22 C 3.911260 4.560582 6.181611 4.754336 2.436683 23 C 5.066586 5.087674 2.796963 5.185882 6.520401 24 C 4.932974 5.536296 7.029428 5.321537 3.579920 25 C 5.633358 3.472238 4.210596 6.555709 6.139632 26 C 6.163796 6.680070 8.326393 6.593962 4.726974 27 C 5.207237 5.773454 7.034711 5.363773 4.112839 28 C 7.352836 7.802215 9.426205 7.666526 5.972774 29 C 6.568497 7.038848 8.302584 6.633438 5.497893 30 C 7.532608 7.964463 9.421629 7.689367 6.300909 31 C 8.906689 9.284947 10.719483 8.994734 7.711610 32 H 1.094934 2.821456 2.624949 2.153531 2.108753 33 H 2.799009 1.093227 3.462237 4.138171 2.571656 34 H 2.758718 1.090160 2.832789 4.230012 3.102874 35 H 2.161141 4.167661 3.546122 1.090867 2.735199 36 H 2.170873 4.236717 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769073 3.739956 39 H 3.742951 3.874245 2.127765 3.615119 4.931722 40 H 5.151446 5.082649 3.426008 5.639114 6.461142 41 H 5.616614 5.716586 3.426120 5.377870 7.018627 42 H 5.077134 2.872910 3.899642 6.379137 5.602050 43 H 4.946339 5.438191 7.182979 5.796188 3.496994 44 H 6.482404 4.455074 5.010488 7.271747 6.979128 45 H 6.352350 6.865283 8.598274 6.900664 4.858526 46 H 4.548558 5.164723 6.182656 4.602097 3.699440 47 H 8.294704 8.709954 10.413195 8.642021 6.871814 48 H 7.030917 7.466363 8.549197 6.963473 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630000 6.807180 0.000000 19 C 1.384363 2.782145 7.988788 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714431 4.289740 6.801734 4.473755 4.969036 22 C 6.646061 7.284092 1.372708 7.997420 8.548294 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901085 7.784277 1.469617 9.252401 9.152959 25 C 4.857978 4.332349 7.233964 5.526191 5.056877 26 C 9.115666 9.143701 2.510216 10.480815 10.508669 27 C 8.093060 7.557327 2.478433 9.395450 8.929853 28 C 10.307746 10.134309 3.778591 11.665631 11.512533 29 C 9.412018 8.723531 3.757901 10.697276 10.085675 30 C 10.446911 9.952363 4.270877 11.770309 11.326913 31 C 11.791055 11.168578 5.700055 13.099977 12.533398 32 H 2.737661 3.837112 4.307424 3.962271 4.801891 33 H 4.133946 4.488784 3.596637 5.466075 5.744832 34 H 2.891816 4.132061 4.747542 4.171617 5.127127 35 H 4.570477 3.837350 4.077921 5.591397 4.993594 36 H 3.384775 2.985131 5.339001 4.164544 3.833083 37 H 4.554603 4.616772 4.296728 5.514038 5.563907 38 H 4.020756 2.915576 4.908678 5.078327 4.234399 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640538 1.083350 3.409542 41 H 3.840761 2.165719 8.911891 3.398744 1.084071 42 H 3.636449 4.776069 7.073090 4.322424 5.333935 43 H 7.563843 8.323452 2.218187 8.904278 9.574160 44 H 5.746587 4.884025 7.942158 6.309437 5.514157 45 H 9.242908 9.538832 2.743590 10.610028 10.877457 46 H 7.324385 6.592438 2.662020 8.582369 7.954139 47 H 11.242283 11.166727 4.655877 12.608751 12.543523 48 H 9.749141 8.803111 4.626057 10.979840 10.132388 21 22 23 24 25 21 C 0.000000 22 C 6.856614 0.000000 23 C 5.027918 8.836932 0.000000 24 C 7.787383 2.539047 9.789186 0.000000 25 C 2.085868 7.650964 5.590521 7.917869 0.000000 26 C 8.848087 3.031420 11.092073 1.401956 9.051526 27 C 7.923594 3.772245 9.741357 1.401714 7.696974 28 C 9.877309 4.413749 12.193213 2.423510 9.866013 29 C 9.055613 4.954798 10.973651 2.423491 8.635084 30 C 9.976500 5.219105 12.145576 2.801503 9.681229 31 C 11.199265 6.624801 13.414718 4.230701 10.752612 32 H 4.928904 4.214641 4.827459 5.685283 6.023753 33 H 3.209967 3.808735 6.128323 4.610657 3.867729 34 H 2.647307 4.569325 5.117017 6.005595 4.132810 35 H 6.379165 4.855173 5.742102 4.875791 6.502388 36 H 6.126887 5.779573 4.328575 6.383521 6.555509 37 H 6.988797 4.638181 5.938280 5.353303 7.576503 38 H 3.680184 5.649364 5.132899 5.589719 3.148863 39 H 4.686700 7.264709 3.374555 7.403912 4.290619 40 H 4.977133 8.498061 2.161358 9.968084 6.266650 41 H 5.762191 9.422131 2.143135 9.827703 5.533409 42 H 1.081279 6.921033 5.115361 8.175723 3.145668 43 H 7.592578 1.080552 9.807615 2.948251 8.455357 44 H 3.131122 8.473478 6.180156 8.485002 1.081269 45 H 9.019533 2.736432 11.338947 2.163181 9.450077 46 H 7.300045 4.031003 8.831033 2.144392 6.966476 47 H 10.741937 5.077026 13.186274 3.407542 10.790470 48 H 9.367762 5.896309 11.124333 3.407547 8.717548 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807104 6.131721 8.072742 7.510003 8.386003 33 H 5.703812 4.896828 6.796893 6.133159 6.987117 34 H 7.040956 6.451370 8.255421 7.757285 8.577419 35 H 6.207854 4.664903 7.145787 5.849097 6.997478 36 H 7.674460 6.347009 8.729951 7.584158 8.696141 37 H 6.505772 5.547768 7.602111 6.796682 7.734580 38 H 6.919732 5.225749 7.767021 6.298205 7.501575 39 H 8.792644 6.997607 9.675239 8.071271 9.359614 40 H 11.137684 10.219849 12.371579 11.549119 12.566159 41 H 11.208173 9.474961 12.139392 10.552939 11.846584 42 H 9.168341 8.474600 10.279003 9.663496 10.509736 43 H 2.925932 4.318183 4.261151 5.319273 5.301286 44 H 9.617379 8.113451 10.319552 8.928719 10.008026 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302499 3.269919 0.000000 34 H 9.937604 2.607888 1.781051 0.000000 35 H 8.238948 3.058901 4.231624 4.727256 0.000000 36 H 9.973954 2.502294 4.707786 4.531774 1.776983 37 H 9.043433 2.480500 4.849413 4.872997 1.774874 38 H 8.666308 4.031617 2.575999 3.457050 3.462728 39 H 10.507101 4.290945 4.522607 4.588533 3.514736 40 H 13.922602 4.492899 6.144048 4.650468 6.467538 41 H 12.990133 5.778975 6.599614 6.129390 5.550858 42 H 11.779429 4.885486 3.598455 2.547988 6.810835 43 H 6.636511 5.149126 4.649644 5.350337 5.912326 44 H 10.981476 6.956383 4.760066 5.184858 7.099871 45 H 4.581505 6.841119 5.911983 7.062819 6.674326 46 H 4.600254 5.557912 4.405692 5.942675 3.805799 47 H 2.671529 8.953386 7.688216 9.097355 8.165964 48 H 2.673887 8.037979 6.623035 8.282051 6.066585 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969676 4.804739 0.000000 39 H 3.118174 4.670085 2.432359 0.000000 40 H 4.977640 6.169029 6.054523 4.949560 0.000000 41 H 4.493120 6.262728 4.787556 2.503785 4.296846 42 H 6.390147 7.160933 4.508422 5.347942 4.604136 43 H 6.817050 5.601258 6.642728 8.325665 9.336504 44 H 7.238827 8.323603 3.674286 4.678566 7.084054 45 H 7.987599 6.718162 7.449232 9.299776 11.177811 46 H 5.511997 4.933249 4.312645 5.976708 9.459295 47 H 9.717384 8.516760 8.798563 10.733987 13.276858 48 H 7.828220 7.209824 6.383645 8.044729 11.889717 41 42 43 44 45 41 H 0.000000 42 H 6.216119 0.000000 43 H 10.467253 7.585159 0.000000 44 H 5.802068 4.162224 9.279742 0.000000 45 H 11.648123 9.216766 2.267010 10.098639 0.000000 46 H 8.453410 7.915324 4.784089 7.358509 4.293677 47 H 13.191753 11.096609 4.714174 11.250858 2.456485 48 H 10.495471 10.065928 6.340638 8.890896 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757728 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1739605231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1621 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2280 79. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000131 -0.000000906 -0.000000603 2 9 0.000000098 -0.000000889 -0.000000255 3 9 0.000000043 0.000000125 -0.000000261 4 8 -0.000000032 0.000000423 0.000000158 5 7 -0.000000210 -0.000000363 0.000000897 6 7 0.000000089 0.000000017 -0.000000400 7 7 -0.000000055 0.000000114 0.000001133 8 7 -0.000000166 -0.000000500 0.000001669 9 7 -0.000000101 0.000001121 0.000000278 10 6 -0.000000021 -0.000000050 -0.000000030 11 6 0.000000057 -0.000000153 -0.000000579 12 6 -0.000000021 -0.000000499 0.000000369 13 6 0.000000002 -0.000000004 -0.000000085 14 6 0.000000125 0.000000308 -0.000000922 15 6 0.000000088 -0.000000338 -0.000000499 16 6 0.000000025 -0.000000397 -0.000000349 17 6 0.000000012 0.000000466 0.000000044 18 6 0.000000053 -0.000000248 -0.000000401 19 6 0.000000071 -0.000000389 -0.000000287 20 6 -0.000000016 0.000000516 -0.000000063 21 6 -0.000000173 -0.000000728 0.000001073 22 6 0.000000108 -0.000000795 -0.000000479 23 6 0.000000020 0.000000075 -0.000000170 24 6 0.000000053 0.000000044 -0.000000235 25 6 -0.000000294 -0.000000096 0.000001377 26 6 0.000000040 -0.000000178 -0.000000273 27 6 -0.000000017 0.000000539 -0.000000072 28 6 0.000000013 0.000000105 -0.000000137 29 6 -0.000000038 0.000000817 0.000000059 30 6 -0.000000035 0.000000605 0.000000020 31 6 -0.000000041 0.000000914 0.000000154 32 1 0.000000136 -0.000000482 -0.000000700 33 1 -0.000000039 -0.000000459 0.000000437 34 1 0.000000008 -0.000000845 0.000000215 35 1 0.000000087 0.000000632 -0.000000758 36 1 0.000000140 0.000000418 -0.000000948 37 1 0.000000190 0.000000208 -0.000001285 38 1 -0.000000100 0.000000445 0.000000518 39 1 -0.000000053 0.000000800 0.000000096 40 1 0.000000097 -0.000000723 -0.000000407 41 1 -0.000000042 0.000000884 -0.000000015 42 1 -0.000000082 -0.000001060 0.000000908 43 1 0.000000123 -0.000001049 -0.000000532 44 1 -0.000000285 0.000000289 0.000001785 45 1 0.000000088 -0.000000563 -0.000000411 46 1 -0.000000026 0.000000703 -0.000000050 47 1 0.000000034 -0.000000063 -0.000000169 48 1 -0.000000081 0.000001212 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001785 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000022 Search for a local minimum. Step number 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 20 89 DE= -1.55D-11 DEPred=-1.42D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00180 0.00222 0.00301 0.00383 0.00550 Eigenvalues --- 0.00574 0.00958 0.01256 0.01501 0.01674 Eigenvalues --- 0.01819 0.01960 0.02022 0.02067 0.02080 Eigenvalues --- 0.02137 0.02144 0.02175 0.02176 0.02187 Eigenvalues --- 0.02206 0.02211 0.02217 0.02239 0.02249 Eigenvalues --- 0.02269 0.02276 0.02296 0.02433 0.02472 Eigenvalues --- 0.02518 0.02571 0.02865 0.03197 0.03906 Eigenvalues --- 0.04871 0.04940 0.05331 0.05586 0.05637 Eigenvalues --- 0.05722 0.05862 0.06038 0.06554 0.06622 Eigenvalues --- 0.07184 0.08293 0.08341 0.09407 0.12504 Eigenvalues --- 0.14626 0.15036 0.15365 0.15985 0.15989 Eigenvalues --- 0.15992 0.16000 0.16005 0.16006 0.16016 Eigenvalues --- 0.16034 0.16065 0.16198 0.16855 0.17331 Eigenvalues --- 0.17844 0.18847 0.21031 0.22026 0.22310 Eigenvalues --- 0.22682 0.23100 0.23279 0.24016 0.24227 Eigenvalues --- 0.24514 0.24755 0.24819 0.25001 0.25096 Eigenvalues --- 0.25399 0.25656 0.25851 0.26840 0.27612 Eigenvalues --- 0.28281 0.28802 0.29433 0.31115 0.31835 Eigenvalues --- 0.32188 0.33063 0.33956 0.34452 0.34509 Eigenvalues --- 0.34522 0.34587 0.34809 0.35216 0.35334 Eigenvalues --- 0.35405 0.35430 0.35472 0.35514 0.35564 Eigenvalues --- 0.35615 0.35717 0.35902 0.35974 0.36068 Eigenvalues --- 0.36346 0.41252 0.42075 0.42482 0.42554 Eigenvalues --- 0.43074 0.44452 0.45168 0.45614 0.46338 Eigenvalues --- 0.46715 0.46876 0.47521 0.47746 0.47803 Eigenvalues --- 0.48889 0.49366 0.50074 0.51567 0.52581 Eigenvalues --- 0.53789 0.54021 0.56373 0.57226 0.61577 Eigenvalues --- 0.64268 0.66966 1.26900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-9.84592287D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80307482D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 -0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94473 -0.00000 0.00000 0.00000 0.00000 1.94474 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 -0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A32 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 -0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 -0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09006 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 3.12694 0.00000 0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 0.00000 0.00000 0.00000 0.00000 3.13229 D5 -2.79238 0.00000 0.00000 -0.00000 -0.00000 -2.79238 D6 -0.71241 -0.00000 0.00000 -0.00000 -0.00000 -0.71241 D7 1.41114 -0.00000 0.00000 -0.00000 -0.00000 1.41114 D8 3.10118 -0.00000 0.00000 -0.00000 -0.00000 3.10117 D9 0.00207 -0.00000 0.00000 -0.00000 -0.00000 0.00207 D10 -0.99656 -0.00000 0.00000 -0.00000 -0.00000 -0.99656 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3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D124 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.641487D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726688 2.571942 2 9 0 -3.562990 -1.071740 1.753723 3 9 0 -7.004177 -1.083845 -1.411528 4 8 0 -0.860875 0.258455 -1.269390 5 7 0 -2.103467 2.031834 0.710604 6 7 0 1.541901 -1.033023 0.241346 7 7 0 -1.798983 2.729513 -0.403058 8 7 0 -3.482932 3.731104 0.711435 9 7 0 8.620926 0.986155 -1.665617 10 6 0 -1.547675 -0.221116 -0.144928 11 6 0 -0.889163 -1.576751 0.259135 12 6 0 -1.407291 0.798725 1.007995 13 6 0 -3.027264 -0.455951 -0.471874 14 6 0 -0.801472 -2.524450 -0.938170 15 6 0 0.471845 -1.400745 0.874602 16 6 0 -3.961824 -0.867187 0.477985 17 6 0 -3.505978 -0.269868 -1.770084 18 6 0 2.641018 -0.979565 1.066899 19 6 0 -5.299322 -1.084682 0.194688 20 6 0 -4.839750 -0.476104 -2.105847 21 6 0 -3.110452 2.639860 1.357030 22 6 0 2.392181 -1.322846 2.372489 23 6 0 -5.716747 -0.880307 -1.111878 24 6 0 3.933583 -0.568408 0.501215 25 6 0 -2.655889 3.736684 -0.357961 26 6 0 5.117457 -0.612694 1.250857 27 6 0 3.990439 -0.117271 -0.824698 28 6 0 6.322812 -0.213582 0.698912 29 6 0 5.191560 0.283455 -1.386940 30 6 0 6.367435 0.238904 -0.627071 31 6 0 7.609999 0.650966 -1.200529 32 1 0 -1.538703 -2.019638 1.021256 33 1 0 -0.345910 1.022484 1.144187 34 1 0 -1.815386 0.405585 1.939310 35 1 0 -0.137764 -2.106958 -1.696577 36 1 0 -1.789388 -2.680567 -1.379119 37 1 0 -0.406940 -3.493530 -0.621804 38 1 0 -1.036876 1.216825 -1.329790 39 1 0 -2.794831 0.038128 -2.528388 40 1 0 -5.988625 -1.401977 0.967884 41 1 0 -5.200499 -0.328854 -3.117473 42 1 0 -3.527728 2.261406 2.279969 43 1 0 3.074638 -1.355109 3.209629 44 1 0 -2.674854 4.499376 -1.124175 45 1 0 5.104024 -0.969916 2.275535 46 1 0 3.073679 -0.086001 -1.403060 47 1 0 7.234560 -0.252384 1.285447 48 1 0 5.227052 0.633118 -2.413343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732541 4.675546 0.000000 4 O 4.610878 4.267325 6.289844 0.000000 5 N 5.067320 3.584756 6.182868 2.934159 0.000000 6 N 2.560374 5.324349 8.704597 3.118264 4.785630 7 N 5.929250 4.713062 6.530908 2.781493 1.348967 8 N 7.147318 4.915291 6.331656 4.781019 2.188708 9 N 9.349954 12.820867 15.763670 9.517935 11.034151 10 C 3.857809 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104542 6.358260 2.388550 3.834090 12 C 3.665450 2.949879 6.381481 2.403527 1.446949 13 C 5.007362 2.370545 4.134373 2.416537 2.905294 14 C 3.915889 4.120999 6.385371 2.803176 5.017307 15 C 1.749068 4.142583 7.824175 3.020892 4.294383 16 C 5.218505 1.352190 3.587912 3.733132 3.451366 17 C 6.245469 3.614341 3.609503 2.743427 3.663152 18 C 2.536987 6.242590 9.959079 4.387960 5.630773 19 C 6.522255 2.333582 2.342320 4.862855 4.493587 20 C 7.387960 4.108671 2.352906 4.131669 4.659335 21 C 5.947317 3.760071 6.057391 4.198783 1.342230 22 C 1.712244 5.992494 10.132495 5.132852 5.850349 23 C 7.481949 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617133 11.115703 5.177410 6.576555 25 C 7.068695 5.329445 6.576862 4.018812 2.086508 26 C 4.705983 8.707109 12.419512 6.546067 7.708900 27 C 4.969022 8.038256 11.052612 4.886120 6.641649 28 C 6.079708 9.978885 13.521093 7.463404 8.720333 29 C 6.287105 9.399068 12.272169 6.053628 7.789348 30 C 6.764804 10.295597 13.459757 7.256819 8.761287 31 C 8.190138 11.684648 14.718295 8.480242 9.995531 32 H 2.772008 2.352181 6.055208 3.300943 4.102425 33 H 3.282705 3.886761 7.436452 2.583463 2.072628 34 H 3.387924 2.295877 6.353745 3.350894 2.058493 35 H 4.374443 4.970757 6.948068 2.510092 5.175724 36 H 4.787461 3.943182 5.453861 3.084158 5.164525 37 H 3.825934 4.633449 7.067799 3.834425 5.931540 38 H 5.200569 4.596394 6.395971 0.976267 2.442348 39 H 6.451718 4.489805 4.497198 2.318147 3.865736 40 H 6.925031 2.571051 2.606561 5.835774 5.191503 41 H 8.343606 5.192482 2.594902 4.753175 5.460644 42 H 5.848563 3.374617 6.074829 4.870510 2.131696 43 H 2.448292 6.801328 11.091041 6.176849 6.673026 44 H 8.005500 6.333121 7.070924 4.614869 3.127565 45 H 4.438826 8.683305 12.657644 7.046659 7.962879 46 H 4.892590 7.415008 10.127139 3.951864 5.979602 47 H 6.782687 10.838714 14.515737 8.504365 9.630516 48 H 7.110080 9.876022 12.391713 6.205792 8.090239 6 7 8 9 10 6 N 0.000000 7 N 5.072813 0.000000 8 N 6.940233 2.254099 0.000000 9 N 7.604353 10.639918 12.636791 0.000000 10 C 3.217745 2.972541 4.483148 10.352316 0.000000 11 C 2.491190 4.450863 5.924993 10.035684 1.560337 12 C 3.555387 2.423311 3.604869 10.380195 1.545644 13 C 4.660360 3.414761 4.374847 11.797670 1.533370 14 C 3.017782 5.374523 7.003097 10.081424 2.547822 15 C 1.296631 4.883452 6.480953 8.863268 2.551358 16 C 5.511305 4.288400 4.629052 12.897887 2.575566 17 C 5.487198 3.711991 4.708104 12.192224 2.545281 18 C 1.375665 5.969224 7.734308 6.862216 4.425937 19 C 6.841577 5.211310 5.172822 14.195859 3.864704 20 C 6.822385 4.735160 5.242007 13.547023 3.840310 21 C 6.031518 2.196793 1.321494 12.226871 3.589337 22 C 2.312736 6.456867 7.925810 7.773999 4.803506 23 C 7.385290 5.374208 5.438706 14.469250 4.330206 24 C 2.450213 6.675051 8.575236 5.392867 5.530127 25 C 6.382061 1.323146 1.351902 11.680836 4.115544 26 C 3.739036 7.857666 9.650193 4.830780 6.820963 27 C 2.823188 6.465243 8.545231 4.833850 5.580644 28 C 4.872162 8.708599 10.569452 3.508803 7.915598 29 C 4.207665 7.471206 9.567459 3.511694 6.871279 30 C 5.065346 8.540708 10.536450 2.591367 7.943113 31 C 6.460389 9.668777 11.670302 1.162167 9.259471 32 H 3.327430 4.964963 6.078409 10.930332 2.143537 33 H 2.933268 2.723846 4.167110 9.396833 2.156988 34 H 4.027908 3.299636 3.917584 11.056634 2.192823 35 H 2.780316 5.274874 7.146443 9.288862 2.819905 36 H 4.054355 5.497432 6.953275 11.040905 2.762345 37 H 3.255319 6.380587 7.964583 10.132102 3.498197 38 H 3.765684 1.930767 4.058495 9.666392 1.931965 39 H 5.256047 3.571035 4.960646 11.487499 2.702496 40 H 7.574484 6.041671 5.717761 15.035873 4.728088 41 H 7.565545 5.319020 5.838993 13.959546 4.710706 42 H 6.380469 3.225883 2.149958 12.836811 3.995454 43 H 3.356148 7.313537 8.666733 7.746667 5.822781 44 H 7.088942 2.102279 2.147719 11.841897 4.951010 45 H 4.102515 8.277206 9.913718 5.632716 7.117896 46 H 2.438702 5.715764 7.875946 5.656006 4.791458 47 H 5.840027 9.661659 11.448244 3.487802 8.898011 48 H 4.837741 7.602715 9.758359 3.493152 7.195300 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529496 3.898469 3.074128 0.000000 15 C 1.504035 2.895965 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839249 4.483236 17 C 3.559971 3.641991 1.396117 3.617952 4.908801 18 C 3.670326 4.422057 5.896729 4.272904 2.218035 19 C 4.437994 4.399613 2.449868 4.856640 5.819669 20 C 4.734100 4.806556 2.440365 4.676204 6.160445 21 C 4.890738 2.532265 3.596646 6.104869 5.421447 22 C 3.911260 4.560580 6.181609 4.754338 2.436683 23 C 5.066585 5.087674 2.796963 5.185876 6.520401 24 C 4.932974 5.536317 7.029433 5.321529 3.579920 25 C 5.633358 3.472238 4.210592 6.555707 6.139634 26 C 6.163797 6.680076 8.326394 6.593964 4.726976 27 C 5.207235 5.773500 7.034724 5.363749 4.112837 28 C 7.352837 7.802230 9.426208 7.666523 5.972775 29 C 6.568495 7.038896 8.302598 6.633413 5.497892 30 C 7.532608 7.964496 9.421639 7.689352 6.300909 31 C 8.906688 9.284983 10.719494 8.994717 7.711610 32 H 1.094934 2.821456 2.624951 2.153531 2.108754 33 H 2.799011 1.093227 3.462237 4.138174 2.571660 34 H 2.758720 1.090160 2.832790 4.230013 3.102878 35 H 2.161141 4.167662 3.546115 1.090867 2.735201 36 H 2.170873 4.236718 2.702655 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718684 38 H 3.217230 2.403591 2.737854 3.769074 3.739954 39 H 3.742952 3.874245 2.127766 3.615118 4.931720 40 H 5.151445 5.082649 3.426008 5.639108 6.461143 41 H 5.616613 5.716585 3.426120 5.377866 7.018625 42 H 5.077130 2.872910 3.899633 6.379130 5.602052 43 H 4.946338 5.438187 7.182977 5.796191 3.496994 44 H 6.482404 4.455074 5.010485 7.271746 6.979130 45 H 6.352354 6.865272 8.598271 6.900678 4.858529 46 H 4.548554 5.164786 6.182675 4.602060 3.699438 47 H 8.294706 8.709959 10.413196 8.642023 6.871815 48 H 7.030913 7.466423 8.549216 6.963438 6.128554 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630005 6.807180 0.000000 19 C 1.384363 2.782145 7.988792 0.000000 20 C 2.756789 1.390762 8.141356 2.423641 0.000000 21 C 3.714423 4.289732 6.801752 4.473746 4.969027 22 C 6.646062 7.284089 1.372708 7.997422 8.548292 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901092 7.784279 1.469617 9.252406 9.152959 25 C 4.857973 4.332343 7.233979 5.526185 5.056871 26 C 9.115669 9.143700 2.510216 10.480818 10.508667 27 C 8.093074 7.557336 2.478433 9.395461 8.929858 28 C 10.307751 10.134310 3.778592 11.665636 11.512532 29 C 9.412033 8.723540 3.757901 10.697287 10.085681 30 C 10.446922 9.952368 4.270877 11.770318 11.326916 31 C 11.791067 11.168584 5.700055 13.099987 12.533401 32 H 2.737663 3.837114 4.307424 3.962273 4.801893 33 H 4.133947 4.488783 3.596653 5.466076 5.744831 34 H 2.891819 4.132062 4.747554 4.171620 5.127129 35 H 4.570469 3.837340 4.077922 5.591388 4.993583 36 H 3.384769 2.985131 5.338998 4.164536 3.833080 37 H 4.554603 4.616772 4.296718 5.514037 5.563906 38 H 4.020756 2.915576 4.908681 5.078328 4.234399 39 H 3.349589 1.084259 6.596229 3.866306 2.150505 40 H 2.152655 3.865446 8.640542 1.083350 3.409542 41 H 3.840760 2.165719 8.911890 3.398743 1.084071 42 H 3.636438 4.776060 7.073108 4.322411 5.333924 43 H 7.563844 8.323449 2.218187 8.904280 9.574157 44 H 5.746583 4.884020 7.942172 6.309432 5.514151 45 H 9.242907 9.538828 2.743591 10.610028 10.877454 46 H 7.324403 6.592451 2.662020 8.582384 7.954147 47 H 11.242286 11.166725 4.655877 12.608754 12.543520 48 H 9.749160 8.803123 4.626057 10.979855 10.132395 21 22 23 24 25 21 C 0.000000 22 C 6.856615 0.000000 23 C 5.027908 8.836932 0.000000 24 C 7.787415 2.539048 9.789189 0.000000 25 C 2.085868 7.650961 5.590515 7.917899 0.000000 26 C 8.848100 3.031420 11.092074 1.401956 9.051534 27 C 7.923659 3.772247 9.741364 1.401714 7.697044 28 C 9.877334 4.413750 12.193214 2.423510 9.866035 29 C 9.055685 4.954800 10.973659 2.423491 8.635163 30 C 9.976552 5.219107 12.145581 2.801504 9.681284 31 C 11.199325 6.624803 13.414724 4.230702 10.752675 32 H 4.928901 4.214641 4.827462 5.685282 6.023752 33 H 3.209970 3.808732 6.128322 4.610684 3.867729 34 H 2.647307 4.569325 5.117019 6.005615 4.132810 35 H 6.379160 4.855178 5.742091 4.875786 6.502384 36 H 6.126881 5.779575 4.328569 6.383515 6.555509 37 H 6.988794 4.638183 5.938279 5.353284 7.576501 38 H 3.680183 5.649357 5.132899 5.589731 3.148863 39 H 4.686694 7.264705 3.374555 7.403913 4.290614 40 H 4.977124 8.498063 2.161358 9.968090 6.266644 41 H 5.762182 9.422128 2.143135 9.827702 5.533403 42 H 1.081279 6.921036 5.115349 8.175755 3.145668 43 H 7.592578 1.080552 9.807615 2.948252 8.455353 44 H 3.131122 8.473475 6.180151 8.485032 1.081269 45 H 9.019521 2.736431 11.338946 2.163181 9.450060 46 H 7.300130 4.031005 8.831042 2.144392 6.966570 47 H 10.741950 5.077026 13.186274 3.407542 10.790479 48 H 9.367855 5.896311 11.124343 3.407547 8.717652 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424367 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807105 6.131718 8.072742 7.510000 8.386002 33 H 5.703820 4.896884 6.796910 6.133216 6.987156 34 H 7.040963 6.451412 8.255436 7.757329 8.577450 35 H 6.207861 4.664878 7.145788 5.849072 6.997466 36 H 7.674462 6.346989 8.729949 7.584137 8.696129 37 H 6.505770 5.547724 7.602100 6.796636 7.734550 38 H 6.919732 5.225785 7.767027 6.298243 7.501598 39 H 8.792642 6.997614 9.675238 8.071278 9.359617 40 H 11.137688 10.219860 12.371585 11.549131 12.566169 41 H 11.208170 9.474963 12.139389 10.552941 11.846584 42 H 9.168355 8.474663 10.279030 9.663566 10.509789 43 H 2.925932 4.318186 4.261152 5.319277 5.301289 44 H 9.617387 8.113523 10.319574 8.928802 10.008083 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872374 1.084810 3.406262 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302542 3.269920 0.000000 34 H 9.937639 2.607889 1.781051 0.000000 35 H 8.238934 3.058901 4.231628 4.727258 0.000000 36 H 9.973940 2.502293 4.707790 4.531774 1.776983 37 H 9.043400 2.480502 4.849415 4.872999 1.774873 38 H 8.666334 4.031618 2.575997 3.457051 3.462727 39 H 10.507105 4.290948 4.522607 4.588535 3.514728 40 H 13.922613 4.492900 6.144048 4.650470 6.467529 41 H 12.990133 5.778977 6.599613 6.129392 5.550845 42 H 11.779488 4.885480 3.598458 2.547987 6.810829 43 H 6.636514 5.149126 4.649640 5.350335 5.912332 44 H 10.981543 6.956383 4.760066 5.184858 7.099868 45 H 4.581505 6.841123 5.911970 7.062810 6.674345 46 H 4.600254 5.557908 4.405768 5.942730 3.805757 47 H 2.671529 8.953387 7.688223 9.097361 8.165970 48 H 2.673887 8.037974 6.623105 8.282106 6.066549 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969682 4.804738 0.000000 39 H 3.118179 4.670085 2.432359 0.000000 40 H 4.977631 6.169028 6.054523 4.949560 0.000000 41 H 4.493118 6.262726 4.787556 2.503784 4.296846 42 H 6.390137 7.160928 4.508420 5.347934 4.604123 43 H 6.817052 5.601260 6.642719 8.325660 9.336506 44 H 7.238828 8.323602 3.674288 4.678562 7.084050 45 H 7.987612 6.718179 7.449218 9.299771 11.177812 46 H 5.511966 4.933187 4.312701 5.976720 9.459309 47 H 9.717388 8.516758 8.798562 10.733984 13.276861 48 H 7.828190 7.209764 6.383697 8.044740 11.889731 41 42 43 44 45 41 H 0.000000 42 H 6.216107 0.000000 43 H 10.467250 7.585162 0.000000 44 H 5.802062 4.162224 9.279737 0.000000 45 H 11.648119 9.216757 2.267005 10.098620 0.000000 46 H 8.453414 7.915403 4.784092 7.358606 4.293678 47 H 13.191749 11.096624 4.714174 11.250866 2.456484 48 H 10.495475 10.066016 6.340642 8.891008 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757734 0.0628112 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1734601016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 61. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2973 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2296 2158. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000018 -0.000001017 -0.000000806 2 9 0.000000053 -0.000000845 -0.000000405 3 9 0.000000151 0.000000140 -0.000000178 4 8 -0.000000039 0.000000389 0.000000017 5 7 -0.000000058 -0.000000514 0.000000839 6 7 0.000000245 0.000000109 -0.000000352 7 7 -0.000000154 -0.000000003 0.000000848 8 7 -0.000000291 -0.000000515 0.000001317 9 7 -0.000000040 0.000001132 0.000000274 10 6 0.000000158 -0.000000040 0.000000061 11 6 0.000000025 -0.000000024 -0.000000436 12 6 -0.000000086 -0.000000312 0.000000380 13 6 0.000000017 0.000000037 -0.000000397 14 6 0.000000227 0.000000118 -0.000001066 15 6 0.000000145 -0.000000437 -0.000000285 16 6 -0.000000209 -0.000000571 0.000000157 17 6 -0.000000069 0.000000469 -0.000000080 18 6 -0.000000204 -0.000000396 -0.000000599 19 6 0.000000350 -0.000000354 -0.000000067 20 6 -0.000000111 0.000000477 0.000000046 21 6 -0.000000043 -0.000000722 0.000001274 22 6 0.000000326 -0.000000664 -0.000000416 23 6 -0.000000103 0.000000154 -0.000000635 24 6 0.000000118 0.000000066 -0.000000149 25 6 -0.000000231 0.000000094 0.000001805 26 6 0.000000032 -0.000000264 -0.000000239 27 6 -0.000000126 0.000000629 -0.000000184 28 6 -0.000000078 -0.000000074 0.000000363 29 6 -0.000000361 0.000000806 -0.000000028 30 6 -0.000000032 0.000000630 -0.000000085 31 6 0.000000171 0.000001029 0.000000015 32 1 0.000000127 -0.000000407 -0.000000725 33 1 -0.000000067 -0.000000464 0.000000449 34 1 -0.000000010 -0.000000911 0.000000184 35 1 0.000000085 0.000000669 -0.000000733 36 1 0.000000125 0.000000451 -0.000000929 37 1 0.000000134 0.000000250 -0.000001245 38 1 -0.000000118 0.000000452 0.000000590 39 1 0.000000007 0.000000784 0.000000147 40 1 0.000000029 -0.000000737 -0.000000404 41 1 -0.000000047 0.000000878 -0.000000007 42 1 -0.000000142 -0.000001029 0.000001000 43 1 0.000000145 -0.000001010 -0.000000526 44 1 -0.000000246 0.000000220 0.000001765 45 1 0.000000090 -0.000000593 -0.000000483 46 1 0.000000041 0.000000710 -0.000000007 47 1 0.000000143 -0.000000072 -0.000000176 48 1 -0.000000061 0.000001283 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001805 RMS 0.000000523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000074 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 20 90 DE= -3.64D-12 DEPred=-6.64D-12 R= 5.48D-01 Trust test= 5.48D-01 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00139 0.00294 0.00318 0.00367 0.00549 Eigenvalues --- 0.00620 0.00952 0.01246 0.01502 0.01665 Eigenvalues --- 0.01819 0.01973 0.02015 0.02067 0.02080 Eigenvalues --- 0.02137 0.02143 0.02172 0.02177 0.02188 Eigenvalues --- 0.02205 0.02211 0.02214 0.02239 0.02249 Eigenvalues --- 0.02269 0.02276 0.02295 0.02434 0.02473 Eigenvalues --- 0.02518 0.02570 0.02867 0.03197 0.03905 Eigenvalues --- 0.04857 0.04939 0.05266 0.05581 0.05637 Eigenvalues --- 0.05721 0.05844 0.06045 0.06539 0.06606 Eigenvalues --- 0.07160 0.08308 0.08335 0.09415 0.12476 Eigenvalues --- 0.14677 0.15034 0.15461 0.15979 0.15990 Eigenvalues --- 0.15997 0.16001 0.16005 0.16006 0.16017 Eigenvalues --- 0.16045 0.16062 0.16216 0.16870 0.17380 Eigenvalues --- 0.17848 0.18829 0.20865 0.22022 0.22328 Eigenvalues --- 0.22672 0.23127 0.23300 0.24000 0.24200 Eigenvalues --- 0.24544 0.24729 0.24866 0.25003 0.25094 Eigenvalues --- 0.25542 0.25676 0.25853 0.26852 0.27626 Eigenvalues --- 0.28262 0.28802 0.29410 0.31129 0.31757 Eigenvalues --- 0.32269 0.33071 0.34079 0.34458 0.34507 Eigenvalues --- 0.34519 0.34621 0.34817 0.35139 0.35353 Eigenvalues --- 0.35405 0.35432 0.35482 0.35537 0.35556 Eigenvalues --- 0.35632 0.35716 0.35901 0.35973 0.36062 Eigenvalues --- 0.36395 0.41045 0.42012 0.42513 0.42666 Eigenvalues --- 0.43065 0.44637 0.45115 0.45629 0.46490 Eigenvalues --- 0.46763 0.47393 0.47687 0.47724 0.48022 Eigenvalues --- 0.49013 0.49490 0.50220 0.51558 0.52552 Eigenvalues --- 0.53774 0.53982 0.56437 0.57236 0.61513 Eigenvalues --- 0.64313 0.66935 1.26876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-7.57631442D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38678647D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64885 R42 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000436 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-4.031474D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726721 2.571944 2 9 0 -3.562984 -1.071717 1.753738 3 9 0 -7.004190 -1.083835 -1.411492 4 8 0 -0.860876 0.258415 -1.269410 5 7 0 -2.103440 2.031835 0.710564 6 7 0 1.541893 -1.033032 0.241352 7 7 0 -1.798951 2.729493 -0.403111 8 7 0 -3.482876 3.731128 0.711378 9 7 0 8.620898 0.986245 -1.665586 10 6 0 -1.547673 -0.221134 -0.144937 11 6 0 -0.889169 -1.576768 0.259144 12 6 0 -1.407277 0.798722 1.007970 13 6 0 -3.027266 -0.455963 -0.471871 14 6 0 -0.801485 -2.524483 -0.938148 15 6 0 0.471840 -1.400762 0.874609 16 6 0 -3.961823 -0.867178 0.478000 17 6 0 -3.505986 -0.269893 -1.770080 18 6 0 2.641012 -0.979580 1.066903 19 6 0 -5.299325 -1.084665 0.194714 20 6 0 -4.839762 -0.476123 -2.105833 21 6 0 -3.110410 2.639889 1.356988 22 6 0 2.392180 -1.322873 2.372491 23 6 0 -5.716756 -0.880305 -1.111853 24 6 0 3.933573 -0.568408 0.501222 25 6 0 -2.655839 3.736679 -0.358023 26 6 0 5.117465 -0.612792 1.250829 27 6 0 3.990407 -0.117156 -0.824652 28 6 0 6.322816 -0.213657 0.698891 29 6 0 5.191523 0.283594 -1.386889 30 6 0 6.367416 0.238949 -0.627052 31 6 0 7.609975 0.651035 -1.200504 32 1 0 -1.538712 -2.019641 1.021271 33 1 0 -0.345894 1.022473 1.144159 34 1 0 -1.815375 0.405599 1.939291 35 1 0 -0.137773 -2.107007 -1.696560 36 1 0 -1.789402 -2.680597 -1.379096 37 1 0 -0.406963 -3.493562 -0.621769 38 1 0 -1.036863 1.216787 -1.329819 39 1 0 -2.794840 0.038086 -2.528392 40 1 0 -5.988626 -1.401944 0.967918 41 1 0 -5.200515 -0.328884 -3.117459 42 1 0 -3.527687 2.261455 2.279935 43 1 0 3.074639 -1.355132 3.209630 44 1 0 -2.674797 4.499360 -1.124249 45 1 0 5.104049 -0.970116 2.275472 46 1 0 3.073633 -0.085814 -1.402990 47 1 0 7.234578 -0.252536 1.285398 48 1 0 5.226998 0.633348 -2.413261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732541 4.675546 0.000000 4 O 4.610894 4.267325 6.289843 0.000000 5 N 5.067347 3.584761 6.182869 2.934158 0.000000 6 N 2.560374 5.324338 8.704597 3.118259 4.785606 7 N 5.929274 4.713067 6.530912 2.781490 1.348967 8 N 7.147345 4.915308 6.331675 4.781019 2.188708 9 N 9.349953 12.820840 15.763666 9.517916 11.034073 10 C 3.857821 2.896538 5.667627 1.402176 2.473182 11 C 2.833109 3.104540 6.358261 2.388551 3.834090 12 C 3.665475 2.949879 6.381478 2.403528 1.446949 13 C 5.007368 2.370545 4.134373 2.416536 2.905296 14 C 3.915876 4.121001 6.385379 2.803173 5.017307 15 C 1.749067 4.142576 7.824175 3.020897 4.294381 16 C 5.218507 1.352190 3.587912 3.733132 3.451370 17 C 6.245475 3.614341 3.609503 2.743426 3.663152 18 C 2.536987 6.242579 9.959078 4.387962 5.630757 19 C 6.522255 2.333582 2.342320 4.862854 4.493590 20 C 7.387964 4.108671 2.352906 4.131668 4.659335 21 C 5.947344 3.760086 6.057402 4.198784 1.342230 22 C 1.712244 5.992488 10.132494 5.132864 5.850357 23 C 7.481951 3.589845 1.337420 4.990098 4.985761 24 C 3.978311 7.617117 11.115700 5.177404 6.576520 25 C 7.068720 5.329457 6.576877 4.018811 2.086508 26 C 4.705983 8.707107 12.419515 6.546080 7.708917 27 C 4.969020 8.038221 11.052602 4.886083 6.641538 28 C 6.079707 9.978877 13.521095 7.463410 8.720330 29 C 6.287102 9.399031 12.272159 6.053592 7.789233 30 C 6.764802 10.295574 13.459753 7.256804 8.761225 31 C 8.190137 11.684623 14.718291 8.480225 9.995460 32 H 2.772005 2.352178 6.055206 3.300943 4.102428 33 H 3.282732 3.886758 7.436450 2.583468 2.072628 34 H 3.387951 2.295872 6.353736 3.350895 2.058493 35 H 4.374432 4.970760 6.948081 2.510091 5.175723 36 H 4.787451 3.943188 5.453871 3.084150 5.164525 37 H 3.825913 4.633448 7.067804 3.834424 5.931540 38 H 5.200586 4.596396 6.395977 0.976267 2.442345 39 H 6.451726 4.489804 4.497199 2.318145 3.865734 40 H 6.925029 2.571051 2.606560 5.835773 5.191506 41 H 8.343610 5.192482 2.594902 4.753175 5.460643 42 H 5.848591 3.374635 6.074840 4.870514 2.131697 43 H 2.448293 6.801322 11.091040 6.176861 6.673034 44 H 8.005524 6.333133 7.070942 4.614867 3.127565 45 H 4.438826 8.683316 12.657649 7.046688 7.962948 46 H 4.892587 7.414959 10.127124 3.951797 5.979434 47 H 6.782688 10.838715 14.515743 8.504381 9.630544 48 H 7.110077 9.875976 12.391699 6.205737 8.090078 6 7 8 9 10 6 N 0.000000 7 N 5.072787 0.000000 8 N 6.940205 2.254099 0.000000 9 N 7.604354 10.639831 12.636680 0.000000 10 C 3.217735 2.972540 4.483153 10.352293 0.000000 11 C 2.491190 4.450861 5.924997 10.035686 1.560337 12 C 3.555366 2.423311 3.604869 10.380142 1.545643 13 C 4.660355 3.414764 4.374859 11.797653 1.533370 14 C 3.017792 5.374519 7.003103 10.081452 2.547822 15 C 1.296632 4.883448 6.480951 8.863269 2.551358 16 C 5.511298 4.288404 4.629069 12.897868 2.575567 17 C 5.487196 3.711992 4.708114 12.192215 2.545282 18 C 1.375665 5.969207 7.734286 6.862216 4.425933 19 C 6.841572 5.211315 5.172842 14.195844 3.864704 20 C 6.822386 4.735162 5.242021 13.547018 3.840310 21 C 6.031493 2.196793 1.321494 12.226776 3.589342 22 C 2.312736 6.456874 7.925813 7.773996 4.803511 23 C 7.385288 5.374211 5.438723 14.469242 4.330206 24 C 2.450212 6.675013 8.575190 5.392867 5.530116 25 C 6.382033 1.323146 1.351902 11.680727 4.115546 26 C 3.739032 7.857684 9.650208 4.830781 6.820969 27 C 2.823192 6.465120 8.545094 4.833850 5.580605 28 C 4.872159 8.708596 10.569441 3.508803 7.915598 29 C 4.207668 7.471076 9.567310 3.511695 6.871242 30 C 5.065346 8.540638 10.536363 2.591367 7.943094 31 C 6.460390 9.668697 11.670201 1.162167 9.259450 32 H 3.327432 4.964964 6.078417 10.930335 2.143537 33 H 2.933240 2.723846 4.167106 9.396772 2.156989 34 H 4.027891 3.299636 3.917585 11.056585 2.192821 35 H 2.780324 5.274870 7.146447 9.288890 2.819906 36 H 4.054362 5.497427 6.953284 11.040931 2.762343 37 H 3.255338 6.380584 7.964589 10.132152 3.498196 38 H 3.765667 1.930762 4.058494 9.666345 1.931965 39 H 5.256047 3.571034 4.960652 11.487494 2.702495 40 H 7.574478 6.041677 5.717782 15.035856 4.728089 41 H 7.565547 5.319021 5.839005 13.959547 4.710706 42 H 6.380447 3.225883 2.149958 12.836721 3.995461 43 H 3.356149 7.313545 8.666736 7.746662 5.822786 44 H 7.088914 2.102278 2.147719 11.841779 4.951012 45 H 4.102506 8.277277 9.913796 5.632718 7.117918 46 H 2.438711 5.715574 7.875748 5.656006 4.791397 47 H 5.840023 9.661688 11.448270 3.487803 8.898021 48 H 4.837746 7.602531 9.758151 3.493152 7.195248 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527554 0.000000 14 C 1.529497 3.898468 3.074132 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161110 3.095449 1.394543 3.839253 4.483233 17 C 3.559972 3.641989 1.396117 3.617956 4.908803 18 C 3.670325 4.422044 5.896725 4.272908 2.218035 19 C 4.437994 4.399611 2.449868 4.856646 5.819667 20 C 4.734102 4.806554 2.440365 4.676210 6.160447 21 C 4.890742 2.532266 3.596656 6.104876 5.421445 22 C 3.911260 4.560587 6.181612 4.754335 2.436683 23 C 5.066586 5.087671 2.796963 5.185883 6.520401 24 C 4.932974 5.536291 7.029426 5.321540 3.579920 25 C 5.633359 3.472238 4.210602 6.555709 6.139630 26 C 6.163793 6.680090 8.326399 6.593948 4.726972 27 C 5.207240 5.773415 7.034698 5.363799 4.112839 28 C 7.352834 7.802228 9.426209 7.666517 5.972773 29 C 6.568500 7.038811 8.302572 6.633462 5.497894 30 C 7.532609 7.964451 9.421625 7.689375 6.300909 31 C 8.906690 9.284933 10.719479 8.994743 7.711610 32 H 1.094934 2.821458 2.624949 2.153530 2.108753 33 H 2.799009 1.093227 3.462236 4.138171 2.571656 34 H 2.758719 1.090160 2.832785 4.230013 3.102877 35 H 2.161141 4.167660 3.546122 1.090867 2.735200 36 H 2.170873 4.236717 2.702658 1.093063 3.439532 37 H 2.163939 4.698977 4.014407 1.093096 2.718686 38 H 3.217230 2.403590 2.737859 3.769073 3.739953 39 H 3.742953 3.874243 2.127765 3.615121 4.931724 40 H 5.151445 5.082647 3.426008 5.639114 6.461140 41 H 5.616615 5.716583 3.426120 5.377872 7.018628 42 H 5.077138 2.872911 3.899643 6.379140 5.602052 43 H 4.946339 5.438195 7.182980 5.796187 3.496995 44 H 6.482405 4.455074 5.010495 7.271746 6.979126 45 H 6.352344 6.865326 8.598286 6.900634 4.858522 46 H 4.548564 5.164658 6.182634 4.602144 3.699442 47 H 8.294701 8.709981 10.413204 8.642003 6.871812 48 H 7.030922 7.466309 8.549179 6.963509 6.128558 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629998 6.807181 0.000000 19 C 1.384364 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714437 4.289739 6.801732 4.473760 4.969036 22 C 6.646060 7.284094 1.372708 7.997419 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901081 7.784277 1.469616 9.252398 9.152959 25 C 4.857986 4.332352 7.233958 5.526200 5.056883 26 C 9.115670 9.143707 2.510215 10.480818 10.508674 27 C 8.093046 7.557319 2.478432 9.395440 8.929847 28 C 10.307748 10.134314 3.778591 11.665633 11.512537 29 C 9.412005 8.723523 3.757900 10.697266 10.085670 30 C 10.446906 9.952362 4.270876 11.770306 11.326913 31 C 11.791050 11.168577 5.700055 13.099973 12.533398 32 H 2.737660 3.837112 4.307424 3.962271 4.801891 33 H 4.133945 4.488784 3.596636 5.466073 5.744832 34 H 2.891812 4.132056 4.747543 4.171612 5.127122 35 H 4.570476 3.837350 4.077924 5.591397 4.993595 36 H 3.384775 2.985134 5.339002 4.164545 3.833086 37 H 4.554604 4.616774 4.296728 5.514040 5.563910 38 H 4.020760 2.915582 4.908673 5.078333 4.234405 39 H 3.349589 1.084259 6.596232 3.866306 2.150506 40 H 2.152655 3.865446 8.640535 1.083350 3.409542 41 H 3.840760 2.165719 8.911893 3.398743 1.084071 42 H 3.636453 4.776067 7.073090 4.322426 5.333933 43 H 7.563842 8.323454 2.218186 8.904277 9.574160 44 H 5.746596 4.884030 7.942150 6.309449 5.514165 45 H 9.242918 9.538842 2.743589 10.610036 10.877465 46 H 7.324363 6.592422 2.662020 8.582353 7.954128 47 H 11.242290 11.166735 4.655876 12.608757 12.543530 48 H 9.749123 8.803098 4.626057 10.979826 10.132379 21 22 23 24 25 21 C 0.000000 22 C 6.856619 0.000000 23 C 5.027920 8.836932 0.000000 24 C 7.787374 2.539047 9.789185 0.000000 25 C 2.085868 7.650965 5.590529 7.917855 0.000000 26 C 8.848114 3.031422 11.092077 1.401956 9.051550 27 C 7.923537 3.772242 9.741350 1.401714 7.696907 28 C 9.877325 4.413750 12.193216 2.423510 9.866026 29 C 9.055555 4.954795 10.973644 2.423491 8.635013 30 C 9.976477 5.219104 12.145574 2.801503 9.681199 31 C 11.199238 6.624801 13.414717 4.230702 10.752576 32 H 4.928910 4.214641 4.827459 5.685282 6.023757 33 H 3.209966 3.808739 6.128321 4.610651 3.867727 34 H 2.647308 4.569332 5.117011 6.005592 4.132811 35 H 6.379165 4.855173 5.742102 4.875796 6.502384 36 H 6.126890 5.779572 4.328577 6.383524 6.555512 37 H 6.988800 4.638177 5.938283 5.353306 7.576503 38 H 3.680183 5.649363 5.132905 5.589710 3.148861 39 H 4.686698 7.264713 3.374555 7.403914 4.290619 40 H 4.977139 8.498058 2.161358 9.968080 6.266661 41 H 5.762189 9.422133 2.143135 9.827705 5.533413 42 H 1.081279 6.921040 5.115360 8.175717 3.145668 43 H 7.592582 1.080552 9.807615 2.948250 8.455357 44 H 3.131122 8.473479 6.180167 8.484985 1.081269 45 H 9.019594 2.736436 11.338953 2.163180 9.450136 46 H 7.299953 4.030999 8.831021 2.144392 6.966366 47 H 10.741975 5.077028 13.186280 3.407542 10.790506 48 H 9.367675 5.896305 11.124323 3.407547 8.717441 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717378 3.719227 2.451973 2.453295 1.429200 32 H 6.807100 6.131724 8.072740 7.510007 8.386004 33 H 5.703837 4.896782 6.796908 6.133117 6.987104 34 H 7.040978 6.451338 8.255436 7.757253 8.577410 35 H 6.207842 4.664933 7.145779 5.849125 6.997488 36 H 7.674447 6.347033 8.729943 7.584182 8.696149 37 H 6.505748 5.547805 7.602094 6.796717 7.734590 38 H 6.919743 5.225709 7.767026 6.298166 7.501559 39 H 8.792652 6.997600 9.675246 8.071264 9.359614 40 H 11.137686 10.219838 12.371580 11.549108 12.566154 41 H 11.208178 9.474958 12.139397 10.552936 11.846585 42 H 9.168369 8.474549 10.279021 9.663444 10.509717 43 H 2.925937 4.318177 4.261153 5.319268 5.301283 44 H 9.617402 8.113379 10.319564 8.928642 10.007992 45 H 1.085243 3.402721 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156616 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302484 3.269920 0.000000 34 H 9.937593 2.607891 1.781051 0.000000 35 H 8.238959 3.058901 4.231624 4.727256 0.000000 36 H 9.973964 2.502293 4.707787 4.531774 1.776983 37 H 9.043446 2.480501 4.849413 4.872999 1.774873 38 H 8.666291 4.031619 2.575997 3.457049 3.462726 39 H 10.507101 4.290945 4.522609 4.588530 3.514737 40 H 13.922597 4.492898 6.144045 4.650463 6.467538 41 H 12.990135 5.778975 6.599614 6.129385 5.550859 42 H 11.779406 4.885493 3.598454 2.547989 6.810836 43 H 6.636509 5.149126 4.649647 5.350343 5.912327 44 H 10.981436 6.956387 4.760064 5.184858 7.099867 45 H 4.581506 6.841111 5.912034 7.062863 6.674298 46 H 4.600254 5.557919 4.405613 5.942620 3.805855 47 H 2.671529 8.953382 7.688247 9.097383 8.165947 48 H 2.673887 8.037985 6.622973 8.282004 6.066627 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969679 4.804737 0.000000 39 H 3.118177 4.670087 2.432365 0.000000 40 H 4.977641 6.169031 6.054528 4.949560 0.000000 41 H 4.493123 6.262731 4.787563 2.503785 4.296846 42 H 6.390150 7.160938 4.508421 5.347938 4.604140 43 H 6.817050 5.601255 6.642726 8.325668 9.336500 44 H 7.238830 8.323603 3.674285 4.678567 7.084067 45 H 7.987571 6.718113 7.449259 9.299787 11.177818 46 H 5.512040 4.933316 4.312575 5.976693 9.459278 47 H 9.717368 8.516730 8.798579 10.733997 13.276862 48 H 7.828257 7.209878 6.383588 8.044717 11.889702 41 42 43 44 45 41 H 0.000000 42 H 6.216114 0.000000 43 H 10.467254 7.585166 0.000000 44 H 5.802075 4.162224 9.279741 0.000000 45 H 11.648129 9.216828 2.267023 10.098698 0.000000 46 H 8.453403 7.915241 4.784081 7.358394 4.293677 47 H 13.191760 11.096648 4.714179 11.250894 2.456486 48 H 10.495466 10.065849 6.340631 8.890779 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757726 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1742021054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 450. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2422 924. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 450. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3142 649. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 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 0.000000127 -0.000000879 -0.000000585 2 9 0.000000019 -0.000000917 -0.000000267 3 9 0.000000268 0.000000144 -0.000000192 4 8 0.000000172 0.000000281 0.000000199 5 7 0.000000087 -0.000000598 0.000000964 6 7 0.000000128 0.000000246 -0.000000528 7 7 0.000000070 0.000000121 0.000001106 8 7 -0.000000099 -0.000000584 0.000001744 9 7 -0.000000025 0.000001088 0.000000269 10 6 -0.000000147 0.000000136 -0.000000130 11 6 -0.000000047 -0.000000208 -0.000000590 12 6 -0.000000034 -0.000000398 0.000000565 13 6 -0.000000016 -0.000000053 -0.000000202 14 6 0.000000162 0.000000153 -0.000001066 15 6 0.000000096 -0.000000542 -0.000000289 16 6 -0.000000270 -0.000000440 -0.000000313 17 6 -0.000000020 0.000000427 -0.000000001 18 6 -0.000000079 -0.000000474 -0.000000352 19 6 0.000000538 -0.000000382 0.000000037 20 6 0.000000056 0.000000545 -0.000000030 21 6 -0.000000404 -0.000000558 0.000000957 22 6 0.000000129 -0.000000761 -0.000000485 23 6 -0.000000373 0.000000069 -0.000000446 24 6 0.000000128 0.000000066 -0.000000079 25 6 -0.000000572 0.000000019 0.000001486 26 6 0.000000224 -0.000000177 -0.000000134 27 6 0.000000067 0.000000696 -0.000000584 28 6 -0.000000044 0.000000028 0.000000111 29 6 -0.000000153 0.000000748 0.000000068 30 6 0.000000098 0.000000655 -0.000000153 31 6 -0.000000332 0.000000916 0.000000246 32 1 0.000000177 -0.000000344 -0.000000733 33 1 0.000000005 -0.000000508 0.000000413 34 1 0.000000064 -0.000000798 0.000000138 35 1 0.000000115 0.000000664 -0.000000773 36 1 0.000000197 0.000000445 -0.000000893 37 1 0.000000151 0.000000254 -0.000001255 38 1 -0.000000295 0.000000420 0.000000553 39 1 -0.000000013 0.000000836 0.000000107 40 1 0.000000018 -0.000000735 -0.000000425 41 1 -0.000000089 0.000000889 -0.000000084 42 1 -0.000000008 -0.000001024 0.000000850 43 1 0.000000130 -0.000001054 -0.000000541 44 1 -0.000000239 0.000000257 0.000001778 45 1 0.000000084 -0.000000504 -0.000000434 46 1 0.000000013 0.000000678 -0.000000012 47 1 0.000000043 -0.000000055 -0.000000142 48 1 -0.000000106 0.000001208 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001778 RMS 0.000000523 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 0.000000092 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 20 91 DE= 7.28D-12 DEPred=-4.03D-11 R=-1.80D-01 Trust test=-1.80D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00204 0.00240 0.00312 0.00379 0.00551 Eigenvalues --- 0.00604 0.00960 0.01264 0.01501 0.01675 Eigenvalues --- 0.01821 0.01958 0.02023 0.02065 0.02081 Eigenvalues --- 0.02137 0.02144 0.02175 0.02176 0.02187 Eigenvalues --- 0.02206 0.02211 0.02218 0.02239 0.02249 Eigenvalues --- 0.02269 0.02276 0.02296 0.02441 0.02472 Eigenvalues --- 0.02517 0.02563 0.02868 0.03194 0.03910 Eigenvalues --- 0.04884 0.04942 0.05367 0.05589 0.05640 Eigenvalues --- 0.05713 0.05856 0.06057 0.06556 0.06623 Eigenvalues --- 0.07181 0.08294 0.08356 0.09403 0.12494 Eigenvalues --- 0.14405 0.14934 0.15397 0.15988 0.15989 Eigenvalues --- 0.15999 0.16003 0.16005 0.16006 0.16019 Eigenvalues --- 0.16028 0.16060 0.16207 0.16841 0.17339 Eigenvalues --- 0.17829 0.18879 0.21016 0.22005 0.22238 Eigenvalues --- 0.22668 0.23007 0.23320 0.24038 0.24209 Eigenvalues --- 0.24406 0.24732 0.24844 0.25005 0.25125 Eigenvalues --- 0.25236 0.25663 0.25853 0.26822 0.27641 Eigenvalues --- 0.28106 0.28787 0.29433 0.30997 0.31866 Eigenvalues --- 0.32077 0.33002 0.33815 0.34443 0.34501 Eigenvalues --- 0.34515 0.34564 0.34809 0.35264 0.35355 Eigenvalues --- 0.35405 0.35428 0.35473 0.35521 0.35599 Eigenvalues --- 0.35625 0.35733 0.35904 0.35976 0.36063 Eigenvalues --- 0.36337 0.40992 0.42083 0.42408 0.42542 Eigenvalues --- 0.43085 0.44307 0.45201 0.45623 0.46458 Eigenvalues --- 0.46757 0.47049 0.47609 0.47743 0.47840 Eigenvalues --- 0.48856 0.49376 0.50140 0.51709 0.52697 Eigenvalues --- 0.53827 0.54023 0.56500 0.57260 0.61670 Eigenvalues --- 0.64221 0.66929 1.26955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.12825116D-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: 0.51783 0.48217 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 -0.00000 0.00000 0.00000 3.23567 R3 2.55527 0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 -0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 -0.00000 0.00000 -0.00000 2.64973 R6 1.84488 0.00000 -0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 -0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 -0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 -0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 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0.00000 0.00000 0.00000 3.14082 D98 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D100 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D101 -3.13561 -0.00000 -0.00000 -0.00000 -0.00000 -3.13561 D102 0.01474 -0.00000 -0.00001 -0.00000 -0.00001 0.01473 D103 0.00512 0.00000 -0.00000 -0.00000 -0.00000 0.00511 D104 -3.12772 -0.00000 -0.00001 -0.00000 -0.00001 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13931 -0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 -0.00000 0.00000 -0.00249 D110 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D111 3.13048 -0.00000 0.00000 0.00000 0.00001 3.13048 D112 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 -0.00000 -0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 0.00000 -0.00000 -0.00000 -0.00000 3.14037 D116 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14093 0.00000 -0.00000 0.00000 0.00000 -3.14093 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 -0.00000 0.00000 -0.00000 0.00191 D122 -3.14141 0.00000 -0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D124 -0.00097 0.00000 -0.00000 0.00000 0.00000 -0.00097 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 0.000032 0.000004 NO Predicted change in Energy=-3.400316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726730 2.571936 2 9 0 -3.562985 -1.071721 1.753733 3 9 0 -7.004190 -1.083825 -1.411497 4 8 0 -0.860876 0.258423 -1.269410 5 7 0 -2.103439 2.031832 0.710578 6 7 0 1.541893 -1.033031 0.241347 7 7 0 -1.798957 2.729496 -0.403095 8 7 0 -3.482879 3.731121 0.711407 9 7 0 8.620903 0.986231 -1.665587 10 6 0 -1.547673 -0.221132 -0.144938 11 6 0 -0.889169 -1.576768 0.259135 12 6 0 -1.407274 0.798718 1.007975 13 6 0 -3.027266 -0.455959 -0.471873 14 6 0 -0.801485 -2.524477 -0.938161 15 6 0 0.471840 -1.400766 0.874602 16 6 0 -3.961824 -0.867177 0.477996 17 6 0 -3.505986 -0.269884 -1.770082 18 6 0 2.641011 -0.979581 1.066899 19 6 0 -5.299325 -1.084662 0.194709 20 6 0 -4.839763 -0.476111 -2.105835 21 6 0 -3.110408 2.639879 1.357009 22 6 0 2.392179 -1.322879 2.372486 23 6 0 -5.716757 -0.880297 -1.111857 24 6 0 3.933573 -0.568408 0.501219 25 6 0 -2.655848 3.736679 -0.357998 26 6 0 5.117454 -0.612733 1.250848 27 6 0 3.990419 -0.117214 -0.824675 28 6 0 6.322806 -0.213602 0.698910 29 6 0 5.191536 0.283532 -1.386911 30 6 0 6.367418 0.238943 -0.627055 31 6 0 7.609978 0.651025 -1.200506 32 1 0 -1.538713 -2.019644 1.021261 33 1 0 -0.345890 1.022468 1.144160 34 1 0 -1.815369 0.405589 1.939294 35 1 0 -0.137768 -2.106999 -1.696569 36 1 0 -1.789401 -2.680587 -1.379113 37 1 0 -0.406966 -3.493559 -0.621786 38 1 0 -1.036869 1.216794 -1.329815 39 1 0 -2.794840 0.038099 -2.528392 40 1 0 -5.988628 -1.401944 0.967911 41 1 0 -5.200515 -0.328867 -3.117461 42 1 0 -3.527679 2.261441 2.279957 43 1 0 3.074638 -1.355145 3.209624 44 1 0 -2.674811 4.499364 -1.124220 45 1 0 5.104029 -0.970004 2.275509 46 1 0 3.073653 -0.085916 -1.403027 47 1 0 7.234560 -0.252433 1.285433 48 1 0 5.227020 0.633239 -2.413299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732540 4.675545 0.000000 4 O 4.610893 4.267326 6.289843 0.000000 5 N 5.067341 3.584758 6.182870 2.934160 0.000000 6 N 2.560373 5.324339 8.704597 3.118259 4.785604 7 N 5.929273 4.713062 6.530907 2.781492 1.348967 8 N 7.147338 4.915298 6.331671 4.781022 2.188708 9 N 9.349953 12.820844 15.763668 9.517920 11.034082 10 C 3.857820 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104543 6.358261 2.388551 3.834089 12 C 3.665470 2.949879 6.381480 2.403528 1.446949 13 C 5.007368 2.370545 4.134372 2.416537 2.905297 14 C 3.915877 4.121005 6.385380 2.803174 5.017308 15 C 1.749067 4.142578 7.824176 3.020898 4.294379 16 C 5.218507 1.352190 3.587912 3.733133 3.451368 17 C 6.245474 3.614341 3.609503 2.743426 3.663155 18 C 2.536987 6.242579 9.959077 4.387962 5.630753 19 C 6.522254 2.333582 2.342320 4.862854 4.493589 20 C 7.387964 4.108672 2.352906 4.131669 4.659338 21 C 5.947336 3.760079 6.057404 4.198786 1.342230 22 C 1.712244 5.992488 10.132493 5.132863 5.850351 23 C 7.481950 3.589845 1.337420 4.990098 4.985762 24 C 3.978311 7.617118 11.115701 5.177405 6.576518 25 C 7.068717 5.329448 6.576869 4.018814 2.086508 26 C 4.705983 8.707099 12.419511 6.546070 7.708885 27 C 4.969022 8.038232 11.052607 4.886098 6.641574 28 C 6.079707 9.978871 13.521092 7.463402 8.720305 29 C 6.287104 9.399042 12.272164 6.053605 7.789267 30 C 6.764803 10.295576 13.459754 7.256806 8.761229 31 C 8.190137 11.684626 14.718292 8.480227 9.995466 32 H 2.772005 2.352180 6.055205 3.300942 4.102425 33 H 3.282728 3.886760 7.436452 2.583466 2.072628 34 H 3.387942 2.295874 6.353741 3.350894 2.058493 35 H 4.374430 4.970764 6.948086 2.510094 5.175726 36 H 4.787453 3.943193 5.453873 3.084148 5.164524 37 H 3.825915 4.633449 7.067802 3.834426 5.931540 38 H 5.200588 4.596394 6.395971 0.976267 2.442348 39 H 6.451725 4.489805 4.497199 2.318145 3.865738 40 H 6.925029 2.571052 2.606559 5.835774 5.191505 41 H 8.343610 5.192482 2.594902 4.753175 5.460647 42 H 5.848579 3.374630 6.074847 4.870516 2.131697 43 H 2.448293 6.801322 11.091039 6.176861 6.673030 44 H 8.005522 6.333124 7.070930 4.614869 3.127565 45 H 4.438825 8.683301 12.657643 7.046671 7.962890 46 H 4.892589 7.414979 10.127133 3.951828 5.979504 47 H 6.782687 10.838704 14.515738 8.504368 9.630501 48 H 7.110079 9.875993 12.391707 6.205759 8.090136 6 7 8 9 10 6 N 0.000000 7 N 5.072790 0.000000 8 N 6.940205 2.254099 0.000000 9 N 7.604354 10.639847 12.636695 0.000000 10 C 3.217735 2.972540 4.483153 10.352296 0.000000 11 C 2.491190 4.450862 5.924995 10.035686 1.560337 12 C 3.555363 2.423311 3.604869 10.380145 1.545644 13 C 4.660355 3.414761 4.374857 11.797657 1.533371 14 C 3.017792 5.374521 7.003104 10.081449 2.547822 15 C 1.296632 4.883451 6.480950 8.863269 2.551359 16 C 5.511299 4.288400 4.629063 12.897871 2.575567 17 C 5.487197 3.711991 4.708116 12.192218 2.545282 18 C 1.375665 5.969209 7.734283 6.862216 4.425932 19 C 6.841572 5.211309 5.172835 14.195846 3.864704 20 C 6.822386 4.735160 5.242022 13.547021 3.840311 21 C 6.031491 2.196794 1.321494 12.226786 3.589341 22 C 2.312736 6.456873 7.925807 7.773997 4.803509 23 C 7.385289 5.374207 5.438720 14.469244 4.330207 24 C 2.450213 6.675017 8.575191 5.392867 5.530116 25 C 6.382036 1.323146 1.351902 11.680748 4.115545 26 C 3.739034 7.857656 9.650171 4.830780 6.820959 27 C 2.823190 6.465165 8.545140 4.833850 5.580618 28 C 4.872161 8.708574 10.569411 3.508803 7.915590 29 C 4.207667 7.471120 9.567356 3.511695 6.871253 30 C 5.065346 8.540649 10.536372 2.591367 7.943096 31 C 6.460390 9.668710 11.670214 1.162168 9.259452 32 H 3.327432 4.964962 6.078412 10.930335 2.143536 33 H 2.933236 2.723848 4.167107 9.396775 2.156988 34 H 4.027885 3.299636 3.917584 11.056585 2.192821 35 H 2.780322 5.274875 7.146451 9.288883 2.819909 36 H 4.054361 5.497426 6.953283 11.040926 2.762342 37 H 3.255341 6.380586 7.964588 10.132150 3.498196 38 H 3.765671 1.930765 4.058497 9.666357 1.931964 39 H 5.256047 3.571034 4.960656 11.487496 2.702495 40 H 7.574479 6.041671 5.717773 15.035860 4.728089 41 H 7.565548 5.319019 5.839008 13.959549 4.710706 42 H 6.380442 3.225884 2.149958 12.836726 3.995461 43 H 3.356149 7.313546 8.666731 7.746663 5.822786 44 H 7.088918 2.102278 2.147719 11.841804 4.951011 45 H 4.102511 8.277223 9.913727 5.632717 7.117901 46 H 2.438706 5.715657 7.875832 5.656007 4.791422 47 H 5.840026 9.661649 11.448219 3.487802 8.898008 48 H 4.837744 7.602602 9.758228 3.493153 7.195267 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074133 0.000000 15 C 1.504035 2.895960 3.866445 2.483987 0.000000 16 C 3.161112 3.095450 1.394543 3.839256 4.483234 17 C 3.559972 3.641991 1.396117 3.617957 4.908803 18 C 3.670325 4.422039 5.896725 4.272908 2.218035 19 C 4.437995 4.399612 2.449868 4.856649 5.819667 20 C 4.734102 4.806556 2.440365 4.676212 6.160447 21 C 4.890740 2.532265 3.596656 6.104876 5.421442 22 C 3.911260 4.560581 6.181611 4.754336 2.436683 23 C 5.066586 5.087674 2.796963 5.185885 6.520402 24 C 4.932974 5.536287 7.029426 5.321541 3.579920 25 C 5.633358 3.472238 4.210598 6.555710 6.139632 26 C 6.163796 6.680064 8.326392 6.593964 4.726974 27 C 5.207237 5.773441 7.034708 5.363780 4.112839 28 C 7.352837 7.802207 9.426203 7.666528 5.972774 29 C 6.568498 7.038834 8.302581 6.633445 5.497894 30 C 7.532609 7.964452 9.421627 7.689372 6.300909 31 C 8.906689 9.284935 10.719481 8.994740 7.711610 32 H 1.094934 2.821456 2.624948 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138170 2.571654 34 H 2.758717 1.090160 2.832788 4.230012 3.102872 35 H 2.161141 4.167660 3.546126 1.090867 2.735198 36 H 2.170873 4.236717 2.702658 1.093063 3.439532 37 H 2.163939 4.698977 4.014407 1.093096 2.718687 38 H 3.217230 2.403591 2.737854 3.769073 3.739957 39 H 3.742951 3.874245 2.127765 3.615120 4.931723 40 H 5.151447 5.082649 3.426008 5.639118 6.461141 41 H 5.616615 5.716586 3.426120 5.377873 7.018629 42 H 5.077135 2.872911 3.899647 6.379140 5.602047 43 H 4.946339 5.438191 7.182979 5.796187 3.496994 44 H 6.482404 4.455074 5.010489 7.271747 6.979128 45 H 6.352350 6.865281 8.598273 6.900663 4.858526 46 H 4.548559 5.164708 6.182653 4.602106 3.699440 47 H 8.294704 8.709948 10.413194 8.642023 6.871814 48 H 7.030918 7.466348 8.549194 6.963481 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629998 6.807181 0.000000 19 C 1.384363 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714434 4.289743 6.801726 4.473758 4.969040 22 C 6.646059 7.284093 1.372708 7.997418 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901082 7.784277 1.469617 9.252399 9.152960 25 C 4.857978 4.332350 7.233959 5.526191 5.056879 26 C 9.115664 9.143702 2.510216 10.480813 10.508670 27 C 8.093056 7.557327 2.478433 9.395448 8.929853 28 C 10.307743 10.134310 3.778591 11.665629 11.512534 29 C 9.412014 8.723531 3.757901 10.697273 10.085676 30 C 10.446908 9.952363 4.270877 11.770307 11.326915 31 C 11.791052 11.168579 5.700055 13.099975 12.533399 32 H 2.737660 3.837111 4.307424 3.962270 4.801890 33 H 4.133946 4.488785 3.596630 5.466075 5.744833 34 H 2.891815 4.132060 4.747535 4.171616 5.127126 35 H 4.570481 3.837355 4.077921 5.591402 4.993600 36 H 3.384779 2.985132 5.339002 4.164548 3.833086 37 H 4.554604 4.616774 4.296732 5.514040 5.563909 38 H 4.020756 2.915576 4.908677 5.078327 4.234399 39 H 3.349589 1.084259 6.596231 3.866306 2.150506 40 H 2.152655 3.865446 8.640536 1.083350 3.409542 41 H 3.840761 2.165719 8.911893 3.398744 1.084071 42 H 3.636454 4.776074 7.073081 4.322429 5.333941 43 H 7.563842 8.323453 2.218187 8.904276 9.574160 44 H 5.746587 4.884026 7.942154 6.309437 5.514158 45 H 9.242906 9.538833 2.743590 10.610026 10.877458 46 H 7.324381 6.592437 2.662021 8.582367 7.954140 47 H 11.242281 11.166728 4.655877 12.608749 12.543524 48 H 9.749138 8.803111 4.626057 10.979838 10.132389 21 22 23 24 25 21 C 0.000000 22 C 6.856610 0.000000 23 C 5.027921 8.836932 0.000000 24 C 7.787371 2.539047 9.789186 0.000000 25 C 2.085868 7.650964 5.590522 7.917859 0.000000 26 C 8.848077 3.031419 11.092073 1.401956 9.051519 27 C 7.923576 3.772245 9.741357 1.401714 7.696957 28 C 9.877296 4.413749 12.193212 2.423510 9.866002 29 C 9.055592 4.954798 10.973651 2.423491 8.635064 30 C 9.976482 5.219105 12.145576 2.801503 9.681213 31 C 11.199245 6.624801 13.414718 4.230702 10.752593 32 H 4.928905 4.214641 4.827459 5.685283 6.023753 33 H 3.209966 3.808734 6.128323 4.610647 3.867729 34 H 2.647307 4.569323 5.117016 6.005586 4.132810 35 H 6.379168 4.855171 5.742108 4.875793 6.502390 36 H 6.126890 5.779573 4.328579 6.383524 6.555510 37 H 6.988798 4.638181 5.938282 5.353310 7.576503 38 H 3.680185 5.649367 5.132898 5.589716 3.148863 39 H 4.686703 7.264711 3.374555 7.403914 4.290621 40 H 4.977136 8.498058 2.161357 9.968081 6.266650 41 H 5.762195 9.422132 2.143135 9.827706 5.533411 42 H 1.081279 6.921028 5.115367 8.175710 3.145668 43 H 7.592575 1.080552 9.807615 2.948251 8.455358 44 H 3.131122 8.473479 6.180156 8.484992 1.081269 45 H 9.019527 2.736431 11.338946 2.163180 9.450075 46 H 7.300025 4.031003 8.831032 2.144392 6.966455 47 H 10.741925 5.077026 13.186274 3.407542 10.790461 48 H 9.367739 5.896309 11.124333 3.407547 8.717523 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131722 8.072742 7.510004 8.386004 33 H 5.703805 4.896811 6.796883 6.133143 6.987104 34 H 7.040949 6.451358 8.255412 7.757271 8.577407 35 H 6.207855 4.664909 7.145788 5.849104 6.997482 36 H 7.674461 6.347014 8.729953 7.584164 8.696145 37 H 6.505777 5.547780 7.602117 6.796695 7.734590 38 H 6.919731 5.225741 7.767018 6.298196 7.501569 39 H 8.792646 6.997607 9.675241 8.071271 9.359615 40 H 11.137682 10.219846 12.371577 11.549116 12.566157 41 H 11.208175 9.474964 12.139395 10.552941 11.846587 42 H 9.168329 8.474582 10.278988 9.663476 10.509717 43 H 2.925932 4.318182 4.261150 5.319272 5.301285 44 H 9.617373 8.113434 10.319542 8.928699 10.008009 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871878 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302485 3.269919 0.000000 34 H 9.937592 2.607888 1.781051 0.000000 35 H 8.238953 3.058901 4.231622 4.727256 0.000000 36 H 9.973959 2.502295 4.707785 4.531774 1.776984 37 H 9.043445 2.480500 4.849412 4.872996 1.774874 38 H 8.666301 4.031617 2.575999 3.457050 3.462729 39 H 10.507102 4.290943 4.522608 4.588533 3.514741 40 H 13.922600 4.492899 6.144048 4.650468 6.467543 41 H 12.990136 5.778974 6.599614 6.129390 5.550864 42 H 11.779408 4.885488 3.598454 2.547988 6.810839 43 H 6.636511 5.149126 4.649644 5.350335 5.912324 44 H 10.981457 6.956383 4.760066 5.184858 7.099873 45 H 4.581506 6.841118 5.911980 7.062815 6.674324 46 H 4.600254 5.557913 4.405673 5.942661 3.805808 47 H 2.671529 8.953386 7.688209 9.097348 8.165964 48 H 2.673887 8.037980 6.623016 8.282037 6.066594 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969674 4.804739 0.000000 39 H 3.118173 4.670086 2.432359 0.000000 40 H 4.977646 6.169031 6.054523 4.949560 0.000000 41 H 4.493122 6.262730 4.787556 2.503785 4.296846 42 H 6.390152 7.160935 4.508423 5.347946 4.604141 43 H 6.817050 5.601257 6.642731 8.325667 9.336501 44 H 7.238826 8.323604 3.674287 4.678567 7.084054 45 H 7.987598 6.718163 7.449233 9.299778 11.177809 46 H 5.512003 4.933263 4.312633 5.976708 9.459292 47 H 9.717386 8.516766 8.798562 10.733989 13.276855 48 H 7.828227 7.209839 6.383634 8.044729 11.889714 41 42 43 44 45 41 H 0.000000 42 H 6.216124 0.000000 43 H 10.467254 7.585154 0.000000 44 H 5.802069 4.162224 9.279743 0.000000 45 H 11.648125 9.216758 2.267010 10.098638 0.000000 46 H 8.453412 7.915304 4.784088 7.358489 4.293678 47 H 13.191756 11.096595 4.714174 11.250850 2.456485 48 H 10.495474 10.065905 6.340638 8.890870 4.956857 46 47 48 46 H 0.000000 47 H 4.956682 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757727 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741014082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 3495 3070. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3495 3070. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000195 -0.000000937 -0.000000554 2 9 0.000000102 -0.000000892 -0.000000305 3 9 0.000000045 0.000000128 -0.000000277 4 8 -0.000000061 0.000000467 0.000000204 5 7 0.000000094 -0.000000440 0.000000687 6 7 -0.000000012 -0.000000085 -0.000000350 7 7 -0.000000330 0.000000035 0.000001276 8 7 -0.000000248 -0.000000329 0.000001389 9 7 -0.000000070 0.000001167 0.000000257 10 6 0.000000004 -0.000000006 -0.000000052 11 6 0.000000165 -0.000000238 -0.000000555 12 6 -0.000000052 -0.000000469 0.000000377 13 6 0.000000087 -0.000000009 0.000000087 14 6 0.000000098 0.000000396 -0.000000823 15 6 0.000000033 -0.000000232 -0.000000640 16 6 0.000000132 -0.000000387 -0.000000265 17 6 -0.000000081 0.000000465 -0.000000097 18 6 0.000000235 -0.000000189 -0.000000291 19 6 -0.000000066 -0.000000397 -0.000000400 20 6 0.000000025 0.000000526 -0.000000088 21 6 -0.000000167 -0.000000678 0.000001063 22 6 0.000000050 -0.000000770 -0.000000615 23 6 0.000000034 0.000000062 -0.000000088 24 6 -0.000000046 0.000000016 -0.000000290 25 6 -0.000000164 -0.000000067 0.000001500 26 6 -0.000000027 -0.000000173 -0.000000326 27 6 0.000000019 0.000000488 0.000000074 28 6 0.000000096 0.000000127 -0.000000257 29 6 -0.000000053 0.000000857 0.000000038 30 6 -0.000000082 0.000000579 0.000000125 31 6 -0.000000049 0.000000859 0.000000175 32 1 0.000000104 -0.000000510 -0.000000711 33 1 -0.000000064 -0.000000474 0.000000418 34 1 0.000000005 -0.000000835 0.000000256 35 1 0.000000098 0.000000624 -0.000000786 36 1 0.000000109 0.000000403 -0.000000974 37 1 0.000000208 0.000000197 -0.000001303 38 1 -0.000000096 0.000000420 0.000000496 39 1 -0.000000056 0.000000804 0.000000078 40 1 0.000000112 -0.000000715 -0.000000394 41 1 -0.000000021 0.000000878 0.000000020 42 1 -0.000000123 -0.000001152 0.000001041 43 1 0.000000110 -0.000001065 -0.000000526 44 1 -0.000000304 0.000000257 0.000001837 45 1 0.000000101 -0.000000581 -0.000000400 46 1 -0.000000033 0.000000729 -0.000000054 47 1 0.000000008 -0.000000079 -0.000000193 48 1 -0.000000067 0.000001225 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001837 RMS 0.000000511 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 0.000000036 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 92 DE= -2.64D-11 DEPred=-3.40D-11 R= 7.76D-01 Trust test= 7.76D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00150 0.00238 0.00299 0.00375 0.00547 Eigenvalues --- 0.00590 0.00956 0.01252 0.01503 0.01661 Eigenvalues --- 0.01818 0.01940 0.02019 0.02065 0.02081 Eigenvalues --- 0.02137 0.02142 0.02172 0.02176 0.02187 Eigenvalues --- 0.02205 0.02211 0.02212 0.02239 0.02249 Eigenvalues --- 0.02269 0.02276 0.02295 0.02442 0.02474 Eigenvalues --- 0.02517 0.02559 0.02867 0.03188 0.03903 Eigenvalues --- 0.04870 0.04941 0.05301 0.05583 0.05637 Eigenvalues --- 0.05711 0.05836 0.06029 0.06561 0.06614 Eigenvalues --- 0.07143 0.08268 0.08346 0.09349 0.12511 Eigenvalues --- 0.13986 0.15040 0.15302 0.15963 0.15991 Eigenvalues --- 0.15996 0.16001 0.16005 0.16006 0.16017 Eigenvalues --- 0.16024 0.16059 0.16184 0.16799 0.17277 Eigenvalues --- 0.17849 0.18802 0.20761 0.21933 0.22218 Eigenvalues --- 0.22659 0.23005 0.23272 0.23957 0.24197 Eigenvalues --- 0.24435 0.24685 0.24813 0.25001 0.25065 Eigenvalues --- 0.25245 0.25664 0.25853 0.26838 0.27650 Eigenvalues --- 0.28136 0.28758 0.29404 0.31069 0.31821 Eigenvalues --- 0.32133 0.33026 0.33534 0.34419 0.34502 Eigenvalues --- 0.34510 0.34555 0.34808 0.35116 0.35335 Eigenvalues --- 0.35406 0.35430 0.35476 0.35505 0.35556 Eigenvalues --- 0.35615 0.35729 0.35910 0.35967 0.36070 Eigenvalues --- 0.36299 0.40843 0.42097 0.42535 0.42619 Eigenvalues --- 0.43048 0.44327 0.45120 0.45625 0.46244 Eigenvalues --- 0.46516 0.46771 0.47521 0.47724 0.47817 Eigenvalues --- 0.48808 0.49383 0.50058 0.51575 0.52594 Eigenvalues --- 0.53740 0.53997 0.56300 0.57269 0.61478 Eigenvalues --- 0.64224 0.66897 1.26829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.19986218D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84461 0.15539 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 -0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 -0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 -0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 0.00000 2.73434 R9 2.53645 0.00000 -0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 -0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 -0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 -0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 -0.00000 0.00000 0.00000 2.94861 R17 2.92084 -0.00000 -0.00000 0.00000 -0.00000 2.92084 R18 2.89765 -0.00000 -0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 -0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 -0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 -0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63531 -0.00000 -0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 -0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 -0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 -0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 0.00000 2.04195 R40 2.64931 -0.00000 -0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 -0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 -0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 -0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 -0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 -0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 -0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 -0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 -0.00000 -0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 0.00000 -0.00000 0.00000 0.00000 1.93266 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 -0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 -0.00000 -0.00000 0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 -0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 -0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 -0.00000 0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 -0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 0.00000 -0.00000 0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 0.00000 0.00000 0.00000 0.00000 1.94473 A26 1.90797 -0.00000 -0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 0.00000 -0.00000 0.00000 0.00000 2.14907 A28 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 -0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93100 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 -0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 -0.00000 -0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 -0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 -0.00000 -0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 -0.00000 0.00000 0.00000 2.11082 A38 2.18967 0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 -0.00000 -0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 0.00000 -0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 -0.00000 -0.00000 -0.00000 -0.00000 2.13361 A43 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 -0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 -0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 -0.00000 -0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 -0.00000 -0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D119 3.13648 -0.00000 -0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 -0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.484121D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726713 2.571942 2 9 0 -3.562987 -1.071724 1.753732 3 9 0 -7.004184 -1.083836 -1.411508 4 8 0 -0.860875 0.258431 -1.269402 5 7 0 -2.103448 2.031834 0.710582 6 7 0 1.541895 -1.033028 0.241349 7 7 0 -1.798964 2.729501 -0.403088 8 7 0 -3.482898 3.731116 0.711404 9 7 0 8.620909 0.986211 -1.665598 10 6 0 -1.547673 -0.221127 -0.144934 11 6 0 -0.889167 -1.576762 0.259140 12 6 0 -1.407280 0.798723 1.007981 13 6 0 -3.027265 -0.455957 -0.471873 14 6 0 -0.801481 -2.524470 -0.938158 15 6 0 0.471842 -1.400757 0.874606 16 6 0 -3.961824 -0.867180 0.477994 17 6 0 -3.505983 -0.269882 -1.770082 18 6 0 2.641014 -0.979576 1.066901 19 6 0 -5.299324 -1.084669 0.194703 20 6 0 -4.839757 -0.476114 -2.105839 21 6 0 -3.110425 2.639875 1.357008 22 6 0 2.392181 -1.322866 2.372489 23 6 0 -5.716753 -0.880303 -1.111864 24 6 0 3.933576 -0.568408 0.501219 25 6 0 -2.655860 3.736680 -0.357995 26 6 0 5.117459 -0.612744 1.250843 27 6 0 3.990421 -0.117210 -0.824674 28 6 0 6.322812 -0.213619 0.698902 29 6 0 5.191539 0.283532 -1.386912 30 6 0 6.367423 0.238932 -0.627060 31 6 0 7.609983 0.651009 -1.200513 32 1 0 -1.538710 -2.019640 1.021265 33 1 0 -0.345897 1.022475 1.144169 34 1 0 -1.815376 0.405592 1.939299 35 1 0 -0.137767 -2.106989 -1.696567 36 1 0 -1.789397 -2.680583 -1.379108 37 1 0 -0.406958 -3.493551 -0.621783 38 1 0 -1.036870 1.216802 -1.329808 39 1 0 -2.794835 0.038103 -2.528391 40 1 0 -5.988627 -1.401953 0.967903 41 1 0 -5.200508 -0.328870 -3.117466 42 1 0 -3.527700 2.261433 2.279952 43 1 0 3.074640 -1.355128 3.209628 44 1 0 -2.674822 4.499365 -1.124216 45 1 0 5.104036 -0.970020 2.275502 46 1 0 3.073653 -0.085902 -1.403023 47 1 0 7.234568 -0.252459 1.285422 48 1 0 5.227021 0.633243 -2.413299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429023 0.000000 3 F 8.732541 4.675546 0.000000 4 O 4.610889 4.267325 6.289843 0.000000 5 N 5.067337 3.584758 6.182870 2.934159 0.000000 6 N 2.560374 5.324343 8.704596 3.118260 4.785613 7 N 5.929267 4.713063 6.530909 2.781492 1.348967 8 N 7.147335 4.915296 6.331664 4.781019 2.188708 9 N 9.349953 12.820851 15.763667 9.517922 11.034101 10 C 3.857817 2.896539 5.667626 1.402176 2.473181 11 C 2.833109 3.104542 6.358260 2.388551 3.834090 12 C 3.665466 2.949879 6.381480 2.403528 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905295 14 C 3.915880 4.121002 6.385376 2.803175 5.017307 15 C 1.749067 4.142580 7.824175 3.020896 4.294381 16 C 5.218508 1.352190 3.587912 3.733132 3.451368 17 C 6.245473 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242584 9.959078 4.387960 5.630762 19 C 6.522256 2.333582 2.342320 4.862854 4.493589 20 C 7.387964 4.108671 2.352906 4.131669 4.659337 21 C 5.947334 3.760076 6.057398 4.198784 1.342230 22 C 1.712244 5.992492 10.132495 5.132859 5.850353 23 C 7.481951 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617124 11.115700 5.177405 6.576531 25 C 7.068712 5.329448 6.576867 4.018812 2.086508 26 C 4.705983 8.707107 12.419512 6.546072 7.708903 27 C 4.969021 8.038236 11.052605 4.886098 6.641584 28 C 6.079707 9.978879 13.521093 7.463405 8.720325 29 C 6.287103 9.399047 12.272162 6.053606 7.789280 30 C 6.764803 10.295583 13.459753 7.256808 8.761247 31 C 8.190137 11.684633 14.718291 8.480230 9.995485 32 H 2.772007 2.352180 6.055206 3.300943 4.102425 33 H 3.282723 3.886760 7.436452 2.583465 2.072628 34 H 3.387940 2.295875 6.353742 3.350895 2.058493 35 H 4.374434 4.970761 6.948078 2.510093 5.175725 36 H 4.787455 3.943188 5.453867 3.084152 5.164524 37 H 3.825920 4.633448 7.067800 3.834426 5.931539 38 H 5.200582 4.596394 6.395971 0.976267 2.442347 39 H 6.451723 4.489805 4.497199 2.318146 3.865737 40 H 6.925031 2.571051 2.606560 5.835774 5.191505 41 H 8.343609 5.192482 2.594902 4.753175 5.460646 42 H 5.848579 3.374624 6.074837 4.870513 2.131697 43 H 2.448293 6.801326 11.091041 6.176857 6.673031 44 H 8.005516 6.333124 7.070930 4.614868 3.127565 45 H 4.438825 8.683310 12.657645 7.046673 7.962910 46 H 4.892589 7.414981 10.127130 3.951826 5.979508 47 H 6.782687 10.838713 14.515739 8.504371 9.630524 48 H 7.110079 9.875996 12.391704 6.205760 8.090147 6 7 8 9 10 6 N 0.000000 7 N 5.072797 0.000000 8 N 6.940215 2.254099 0.000000 9 N 7.604354 10.639865 12.636724 0.000000 10 C 3.217737 2.972540 4.483150 10.352301 0.000000 11 C 2.491190 4.450862 5.924994 10.035685 1.560337 12 C 3.555372 2.423311 3.604869 10.380161 1.545644 13 C 4.660356 3.414762 4.374852 11.797659 1.533370 14 C 3.017788 5.374522 7.003100 10.081442 2.547822 15 C 1.296632 4.883451 6.480951 8.863269 2.551358 16 C 5.511300 4.288401 4.629058 12.897876 2.575567 17 C 5.487196 3.711992 4.708110 12.192218 2.545282 18 C 1.375665 5.969214 7.734294 6.862216 4.425934 19 C 6.841573 5.211311 5.172830 14.195849 3.864704 20 C 6.822385 4.735161 5.242014 13.547019 3.840310 21 C 6.031501 2.196793 1.321494 12.226812 3.589339 22 C 2.312736 6.456872 7.925812 7.773997 4.803509 23 C 7.385288 5.374209 5.438713 14.469244 4.330207 24 C 2.450212 6.675027 8.575208 5.392867 5.530119 25 C 6.382044 1.323146 1.351902 11.680771 4.115544 26 C 3.739034 7.857671 9.650195 4.830780 6.820964 27 C 2.823190 6.465173 8.545153 4.833850 5.580621 28 C 4.872161 8.708592 10.569439 3.508803 7.915596 29 C 4.207667 7.471131 9.567373 3.511695 6.871257 30 C 5.065346 8.540665 10.536397 2.591367 7.943100 31 C 6.460390 9.668728 11.670240 1.162168 9.259457 32 H 3.327431 4.964962 6.078411 10.930334 2.143536 33 H 2.933247 2.723847 4.167109 9.396792 2.156988 34 H 4.027894 3.299636 3.917584 11.056601 2.192822 35 H 2.780320 5.274874 7.146447 9.288878 2.819907 36 H 4.054359 5.497428 6.953278 11.040920 2.762344 37 H 3.255334 6.380586 7.964585 10.132136 3.498196 38 H 3.765674 1.930765 4.058495 9.666365 1.931964 39 H 5.256046 3.571035 4.960650 11.487494 2.702495 40 H 7.574480 6.041673 5.717768 15.035863 4.728089 41 H 7.565545 5.319021 5.839000 13.959545 4.710706 42 H 6.380452 3.225883 2.149958 12.836753 3.995457 43 H 3.356148 7.313544 8.666736 7.746663 5.822785 44 H 7.088925 2.102278 2.147719 11.841828 4.951010 45 H 4.102510 8.277240 9.913754 5.632717 7.117906 46 H 2.438707 5.715659 7.875837 5.656007 4.791423 47 H 5.840025 9.661669 11.448251 3.487802 8.898014 48 H 4.837744 7.602612 9.758242 3.493153 7.195270 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074131 0.000000 15 C 1.504035 2.895963 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839253 4.483235 17 C 3.559972 3.641991 1.396117 3.617955 4.908802 18 C 3.670325 4.422047 5.896726 4.272906 2.218035 19 C 4.437994 4.399613 2.449868 4.856644 5.819668 20 C 4.734101 4.806556 2.440365 4.676208 6.160446 21 C 4.890739 2.532265 3.596651 6.104873 5.421444 22 C 3.911260 4.560584 6.181611 4.754336 2.436683 23 C 5.066585 5.087674 2.796963 5.185881 6.520401 24 C 4.932974 5.536298 7.029428 5.321536 3.579920 25 C 5.633358 3.472238 4.210595 6.555708 6.139632 26 C 6.163795 6.680078 8.326395 6.593957 4.726974 27 C 5.207237 5.773450 7.034709 5.363777 4.112839 28 C 7.352836 7.802223 9.426207 7.666521 5.972774 29 C 6.568498 7.038845 8.302582 6.633441 5.497893 30 C 7.532608 7.964466 9.421630 7.689366 6.300909 31 C 8.906689 9.284950 10.719484 8.994733 7.711610 32 H 1.094934 2.821456 2.624949 2.153531 2.108754 33 H 2.799009 1.093227 3.462237 4.138171 2.571657 34 H 2.758718 1.090160 2.832789 4.230012 3.102875 35 H 2.161141 4.167661 3.546121 1.090867 2.735199 36 H 2.170873 4.236717 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769073 3.739956 39 H 3.742951 3.874245 2.127765 3.615119 4.931722 40 H 5.151446 5.082649 3.426008 5.639113 6.461142 41 H 5.616614 5.716586 3.426120 5.377870 7.018627 42 H 5.077133 2.872911 3.899639 6.379136 5.602051 43 H 4.946339 5.438192 7.182979 5.796188 3.496994 44 H 6.482404 4.455074 5.010488 7.271746 6.979128 45 H 6.352349 6.865296 8.598277 6.900655 4.858525 46 H 4.548559 5.164713 6.182652 4.602106 3.699440 47 H 8.294703 8.709965 10.413199 8.642015 6.871814 48 H 7.030918 7.466357 8.549194 6.963478 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630001 6.807180 0.000000 19 C 1.384363 2.782145 7.988788 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714429 4.289737 6.801738 4.473752 4.969033 22 C 6.646062 7.284092 1.372708 7.997421 8.548294 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901085 7.784276 1.469617 9.252401 9.152958 25 C 4.857977 4.332347 7.233966 5.526190 5.056876 26 C 9.115669 9.143702 2.510216 10.480817 10.508670 27 C 8.093058 7.557325 2.478433 9.395449 8.929851 28 C 10.307748 10.134311 3.778591 11.665633 11.512534 29 C 9.412017 8.723529 3.757900 10.697274 10.085674 30 C 10.446912 9.952363 4.270877 11.770310 11.326913 31 C 11.791056 11.168578 5.700055 13.099978 12.533398 32 H 2.737661 3.837112 4.307424 3.962271 4.801891 33 H 4.133946 4.488784 3.596640 5.466075 5.744832 34 H 2.891816 4.132061 4.747544 4.171617 5.127127 35 H 4.570476 3.837348 4.077921 5.591396 4.993592 36 H 3.384774 2.985131 5.339000 4.164542 3.833082 37 H 4.554603 4.616772 4.296726 5.514038 5.563907 38 H 4.020756 2.915577 4.908678 5.078328 4.234399 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640538 1.083350 3.409542 41 H 3.840761 2.165719 8.911891 3.398744 1.084071 42 H 3.636446 4.776066 7.073094 4.322420 5.333932 43 H 7.563844 8.323452 2.218187 8.904279 9.574160 44 H 5.746586 4.884024 7.942160 6.309437 5.514156 45 H 9.242912 9.538834 2.743590 10.610031 10.877459 46 H 7.324381 6.592434 2.662020 8.582366 7.954136 47 H 11.242287 11.166729 4.655877 12.608754 12.543524 48 H 9.749139 8.803108 4.626057 10.979838 10.132385 21 22 23 24 25 21 C 0.000000 22 C 6.856617 0.000000 23 C 5.027915 8.836933 0.000000 24 C 7.787388 2.539047 9.789186 0.000000 25 C 2.085868 7.650965 5.590520 7.917872 0.000000 26 C 8.848101 3.031420 11.092075 1.401956 9.051538 27 C 7.923589 3.772245 9.741355 1.401714 7.696967 28 C 9.877322 4.413750 12.193214 2.423510 9.866025 29 C 9.055609 4.954797 10.973650 2.423491 8.635078 30 C 9.976505 5.219105 12.145576 2.801503 9.681233 31 C 11.199270 6.624801 13.414718 4.230702 10.752616 32 H 4.928904 4.214641 4.827460 5.685282 6.023753 33 H 3.209968 3.808736 6.128323 4.610660 3.867729 34 H 2.647307 4.569327 5.117017 6.005598 4.132810 35 H 6.379164 4.855173 5.742100 4.875790 6.502387 36 H 6.126885 5.779573 4.328574 6.383520 6.555509 37 H 6.988796 4.638180 5.938280 5.353301 7.576502 38 H 3.680183 5.649364 5.132899 5.589720 3.148862 39 H 4.686698 7.264709 3.374555 7.403912 4.290617 40 H 4.977131 8.498062 2.161358 9.968084 6.266649 41 H 5.762188 9.422131 2.143135 9.827703 5.533408 42 H 1.081279 6.921037 5.115357 8.175728 3.145668 43 H 7.592580 1.080552 9.807616 2.948251 8.455358 44 H 3.131122 8.473479 6.180156 8.485004 1.081269 45 H 9.019553 2.736433 11.338949 2.163180 9.450096 46 H 7.300031 4.031002 8.831030 2.144392 6.966458 47 H 10.741955 5.077027 13.186276 3.407542 10.790487 48 H 9.367753 5.896308 11.124331 3.407547 8.717535 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807103 6.131722 8.072742 7.510004 8.386003 33 H 5.703822 4.896823 6.796902 6.133156 6.987121 34 H 7.040965 6.451367 8.255429 7.757282 8.577422 35 H 6.207850 4.664907 7.145783 5.849101 6.997477 36 H 7.674455 6.347013 8.729947 7.584161 8.696140 37 H 6.505763 5.547773 7.602103 6.796686 7.734577 38 H 6.919738 5.225744 7.767026 6.298201 7.501576 39 H 8.792645 6.997605 9.675240 8.071269 9.359613 40 H 11.137686 10.219848 12.371581 11.549118 12.566160 41 H 11.208173 9.474959 12.139392 10.552937 11.846583 42 H 9.168355 8.474596 10.279017 9.663494 10.509742 43 H 2.925933 4.318181 4.261152 5.319272 5.301285 44 H 9.617392 8.113443 10.319564 8.928712 10.008029 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302503 3.269919 0.000000 34 H 9.937608 2.607888 1.781051 0.000000 35 H 8.238948 3.058901 4.231624 4.727257 0.000000 36 H 9.973953 2.502294 4.707787 4.531774 1.776983 37 H 9.043431 2.480501 4.849413 4.872997 1.774873 38 H 8.666309 4.031618 2.575998 3.457050 3.462728 39 H 10.507100 4.290945 4.522608 4.588534 3.514735 40 H 13.922603 4.492899 6.144048 4.650468 6.467537 41 H 12.990133 5.778975 6.599614 6.129390 5.550856 42 H 11.779435 4.885485 3.598456 2.547988 6.810834 43 H 6.636511 5.149126 4.649645 5.350339 5.912326 44 H 10.981480 6.956383 4.760066 5.184858 7.099870 45 H 4.581506 6.841117 5.911998 7.062832 6.674318 46 H 4.600254 5.557914 4.405680 5.942667 3.805809 47 H 2.671529 8.953385 7.688229 9.097366 8.165958 48 H 2.673887 8.037980 6.623028 8.282046 6.066591 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969677 4.804739 0.000000 39 H 3.118175 4.670085 2.432359 0.000000 40 H 4.977639 6.169029 6.054523 4.949560 0.000000 41 H 4.493119 6.262728 4.787557 2.503785 4.296846 42 H 6.390144 7.160932 4.508421 5.347939 4.604132 43 H 6.817050 5.601257 6.642727 8.325664 9.336505 44 H 7.238826 8.323602 3.674286 4.678564 7.084054 45 H 7.987591 6.718148 7.449240 9.299777 11.177815 46 H 5.512005 4.933260 4.312633 5.976704 9.459292 47 H 9.717378 8.516749 8.798571 10.733989 13.276861 48 H 7.828226 7.209832 6.383637 8.044726 11.889714 41 42 43 44 45 41 H 0.000000 42 H 6.216115 0.000000 43 H 10.467253 7.585163 0.000000 44 H 5.802067 4.162224 9.279742 0.000000 45 H 11.648124 9.216787 2.267013 10.098658 0.000000 46 H 8.453407 7.915311 4.784087 7.358491 4.293677 47 H 13.191754 11.096628 4.714175 11.250876 2.456485 48 H 10.495469 10.065920 6.340637 8.890881 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757729 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1739573979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2415 750. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2599. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1304 822. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000111 -0.000000957 -0.000000625 2 9 0.000000073 -0.000000879 -0.000000311 3 9 0.000000043 0.000000124 -0.000000252 4 8 -0.000000045 0.000000408 0.000000152 5 7 -0.000000198 -0.000000341 0.000000900 6 7 0.000000049 0.000000023 -0.000000390 7 7 -0.000000097 0.000000013 0.000001031 8 7 -0.000000202 -0.000000569 0.000001618 9 7 -0.000000098 0.000001127 0.000000282 10 6 0.000000000 -0.000000042 -0.000000053 11 6 0.000000046 -0.000000128 -0.000000532 12 6 -0.000000036 -0.000000462 0.000000380 13 6 -0.000000033 -0.000000006 -0.000000160 14 6 0.000000135 0.000000263 -0.000000954 15 6 0.000000173 -0.000000335 -0.000000488 16 6 0.000000027 -0.000000420 -0.000000244 17 6 0.000000010 0.000000458 0.000000039 18 6 -0.000000036 -0.000000287 -0.000000432 19 6 0.000000143 -0.000000385 -0.000000219 20 6 0.000000010 0.000000524 -0.000000055 21 6 -0.000000154 -0.000000706 0.000001126 22 6 0.000000124 -0.000000777 -0.000000452 23 6 -0.000000017 0.000000095 -0.000000264 24 6 0.000000085 0.000000049 -0.000000214 25 6 -0.000000244 -0.000000005 0.000001508 26 6 0.000000120 -0.000000186 -0.000000247 27 6 0.000000003 0.000000591 -0.000000196 28 6 -0.000000005 0.000000111 -0.000000151 29 6 0.000000008 0.000000811 0.000000099 30 6 0.000000023 0.000000635 -0.000000043 31 6 -0.000000186 0.000000870 0.000000215 32 1 0.000000145 -0.000000462 -0.000000713 33 1 -0.000000039 -0.000000454 0.000000439 34 1 0.000000006 -0.000000849 0.000000208 35 1 0.000000087 0.000000641 -0.000000752 36 1 0.000000145 0.000000426 -0.000000941 37 1 0.000000178 0.000000222 -0.000001281 38 1 -0.000000103 0.000000444 0.000000526 39 1 -0.000000050 0.000000792 0.000000115 40 1 0.000000075 -0.000000727 -0.000000399 41 1 -0.000000049 0.000000883 -0.000000016 42 1 -0.000000074 -0.000001039 0.000000898 43 1 0.000000140 -0.000001043 -0.000000514 44 1 -0.000000278 0.000000280 0.000001775 45 1 0.000000078 -0.000000562 -0.000000416 46 1 -0.000000017 0.000000693 -0.000000033 47 1 0.000000022 -0.000000065 -0.000000167 48 1 -0.000000095 0.000001207 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001775 RMS 0.000000508 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 0.000000027 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 20 93 DE= 7.37D-11 DEPred=-2.48D-12 R=-2.97D+01 Trust test=-2.97D+01 RLast= 3.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00157 0.00235 0.00303 0.00372 0.00549 Eigenvalues --- 0.00598 0.00955 0.01256 0.01502 0.01673 Eigenvalues --- 0.01820 0.01963 0.02020 0.02065 0.02081 Eigenvalues --- 0.02137 0.02144 0.02174 0.02176 0.02187 Eigenvalues --- 0.02206 0.02211 0.02217 0.02239 0.02250 Eigenvalues --- 0.02269 0.02276 0.02297 0.02437 0.02471 Eigenvalues --- 0.02518 0.02561 0.02868 0.03187 0.03903 Eigenvalues --- 0.04874 0.04941 0.05324 0.05586 0.05638 Eigenvalues --- 0.05719 0.05844 0.06038 0.06551 0.06616 Eigenvalues --- 0.07172 0.08295 0.08330 0.09389 0.12507 Eigenvalues --- 0.14499 0.15007 0.15364 0.15983 0.15990 Eigenvalues --- 0.15995 0.16001 0.16005 0.16006 0.16017 Eigenvalues --- 0.16030 0.16062 0.16191 0.16836 0.17341 Eigenvalues --- 0.17850 0.18855 0.20986 0.22004 0.22287 Eigenvalues --- 0.22676 0.23074 0.23288 0.24016 0.24215 Eigenvalues --- 0.24501 0.24746 0.24827 0.25001 0.25095 Eigenvalues --- 0.25406 0.25663 0.25851 0.26821 0.27668 Eigenvalues --- 0.28182 0.28768 0.29424 0.31125 0.31863 Eigenvalues --- 0.32201 0.33060 0.33910 0.34451 0.34510 Eigenvalues --- 0.34529 0.34584 0.34812 0.35229 0.35341 Eigenvalues --- 0.35405 0.35429 0.35478 0.35516 0.35566 Eigenvalues --- 0.35617 0.35732 0.35910 0.35974 0.36065 Eigenvalues --- 0.36354 0.41139 0.42134 0.42532 0.42590 Eigenvalues --- 0.43076 0.44438 0.45131 0.45622 0.46444 Eigenvalues --- 0.46743 0.46950 0.47548 0.47737 0.47819 Eigenvalues --- 0.48891 0.49431 0.50229 0.51645 0.52613 Eigenvalues --- 0.53765 0.54002 0.56356 0.57254 0.61550 Eigenvalues --- 0.64217 0.66977 1.26874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-7.80484707D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56613555D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 -0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 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0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 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=-3.375326D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726717 2.571937 2 9 0 -3.562986 -1.071726 1.753730 3 9 0 -7.004186 -1.083831 -1.411507 4 8 0 -0.860876 0.258435 -1.269403 5 7 0 -2.103448 2.031832 0.710588 6 7 0 1.541896 -1.033029 0.241346 7 7 0 -1.798968 2.729501 -0.403082 8 7 0 -3.482898 3.731115 0.711420 9 7 0 8.620912 0.986205 -1.665596 10 6 0 -1.547674 -0.221126 -0.144935 11 6 0 -0.889167 -1.576762 0.259133 12 6 0 -1.407278 0.798720 1.007981 13 6 0 -3.027265 -0.455955 -0.471874 14 6 0 -0.801480 -2.524466 -0.938167 15 6 0 0.471842 -1.400760 0.874600 16 6 0 -3.961824 -0.867179 0.477992 17 6 0 -3.505984 -0.269878 -1.770082 18 6 0 2.641013 -0.979577 1.066898 19 6 0 -5.299324 -1.084667 0.194703 20 6 0 -4.839759 -0.476109 -2.105839 21 6 0 -3.110422 2.639872 1.357019 22 6 0 2.392179 -1.322870 2.372486 23 6 0 -5.716754 -0.880300 -1.111863 24 6 0 3.933576 -0.568409 0.501218 25 6 0 -2.655864 3.736680 -0.357984 26 6 0 5.117454 -0.612714 1.250853 27 6 0 3.990428 -0.117241 -0.824685 28 6 0 6.322807 -0.213590 0.698913 29 6 0 5.191546 0.283499 -1.386923 30 6 0 6.367424 0.238929 -0.627060 31 6 0 7.609986 0.651004 -1.200512 32 1 0 -1.538710 -2.019643 1.021257 33 1 0 -0.345896 1.022474 1.144168 34 1 0 -1.815372 0.405588 1.939300 35 1 0 -0.137767 -2.106983 -1.696575 36 1 0 -1.789396 -2.680579 -1.379117 37 1 0 -0.406956 -3.493548 -0.621796 38 1 0 -1.036873 1.216806 -1.329807 39 1 0 -2.794837 0.038109 -2.528391 40 1 0 -5.988626 -1.401953 0.967903 41 1 0 -5.200510 -0.328863 -3.117465 42 1 0 -3.527693 2.261428 2.279965 43 1 0 3.074637 -1.355136 3.209625 44 1 0 -2.674830 4.499367 -1.124203 45 1 0 5.104025 -0.969962 2.275522 46 1 0 3.073665 -0.085956 -1.403042 47 1 0 7.234558 -0.252406 1.285442 48 1 0 5.227034 0.633186 -2.413317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429020 0.000000 3 F 8.732539 4.675546 0.000000 4 O 4.610888 4.267325 6.289843 0.000000 5 N 5.067334 3.584755 6.182869 2.934159 0.000000 6 N 2.560374 5.324342 8.704597 3.118261 4.785614 7 N 5.929266 4.713059 6.530905 2.781492 1.348967 8 N 7.147331 4.915293 6.331665 4.781021 2.188708 9 N 9.349954 12.820851 15.763669 9.517926 11.034105 10 C 3.857816 2.896538 5.667626 1.402176 2.473182 11 C 2.833109 3.104543 6.358260 2.388550 3.834090 12 C 3.665463 2.949879 6.381481 2.403528 1.446949 13 C 5.007365 2.370545 4.134372 2.416537 2.905295 14 C 3.915882 4.121004 6.385377 2.803174 5.017307 15 C 1.749067 4.142580 7.824175 3.020896 4.294381 16 C 5.218505 1.352190 3.587912 3.733132 3.451366 17 C 6.245472 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242583 9.959078 4.387962 5.630760 19 C 6.522253 2.333582 2.342320 4.862854 4.493588 20 C 7.387962 4.108671 2.352906 4.131669 4.659337 21 C 5.947329 3.760074 6.057400 4.198785 1.342230 22 C 1.712244 5.992489 10.132493 5.132860 5.850350 23 C 7.481949 3.589845 1.337420 4.990099 4.985761 24 C 3.978311 7.617123 11.115701 5.177407 6.576531 25 C 7.068710 5.329444 6.576864 4.018813 2.086508 26 C 4.705983 8.707101 12.419511 6.546069 7.708887 27 C 4.969022 8.038241 11.052610 4.886108 6.641604 28 C 6.079707 9.978875 13.521092 7.463403 8.720312 29 C 6.287104 9.399052 12.272167 6.053615 7.789299 30 C 6.764803 10.295583 13.459755 7.256811 8.761249 31 C 8.190138 11.684633 14.718294 8.480233 9.995489 32 H 2.772006 2.352182 6.055205 3.300942 4.102426 33 H 3.282722 3.886760 7.436452 2.583464 2.072628 34 H 3.387934 2.295876 6.353744 3.350894 2.058493 35 H 4.374435 4.970763 6.948080 2.510092 5.175725 36 H 4.787456 3.943192 5.453869 3.084151 5.164525 37 H 3.825922 4.633451 7.067801 3.834425 5.931540 38 H 5.200583 4.596393 6.395969 0.976267 2.442348 39 H 6.451722 4.489805 4.497199 2.318146 3.865739 40 H 6.925029 2.571052 2.606560 5.835774 5.191503 41 H 8.343607 5.192482 2.594902 4.753175 5.460647 42 H 5.848572 3.374623 6.074843 4.870514 2.131696 43 H 2.448292 6.801323 11.091039 6.176858 6.673029 44 H 8.005515 6.333119 7.070924 4.614869 3.127565 45 H 4.438825 8.683300 12.657643 7.046666 7.962880 46 H 4.892590 7.414991 10.127137 3.951844 5.979545 47 H 6.782687 10.838705 14.515737 8.504366 9.630502 48 H 7.110080 9.876004 12.391711 6.205773 8.090177 6 7 8 9 10 6 N 0.000000 7 N 5.072800 0.000000 8 N 6.940215 2.254099 0.000000 9 N 7.604354 10.639874 12.636730 0.000000 10 C 3.217738 2.972539 4.483151 10.352303 0.000000 11 C 2.491190 4.450862 5.924994 10.035685 1.560337 12 C 3.555371 2.423311 3.604869 10.380162 1.545644 13 C 4.660357 3.414759 4.374853 11.797662 1.533370 14 C 3.017788 5.374521 7.003101 10.081440 2.547822 15 C 1.296632 4.883452 6.480951 8.863269 2.551359 16 C 5.511301 4.288397 4.629057 12.897877 2.575567 17 C 5.487197 3.711990 4.708113 12.192221 2.545281 18 C 1.375665 5.969216 7.734292 6.862216 4.425934 19 C 6.841574 5.211307 5.172829 14.195851 3.864704 20 C 6.822386 4.735158 5.242017 13.547022 3.840310 21 C 6.031500 2.196793 1.321494 12.226815 3.589340 22 C 2.312736 6.456873 7.925808 7.773998 4.803508 23 C 7.385289 5.374205 5.438714 14.469247 4.330207 24 C 2.450213 6.675031 8.575207 5.392867 5.530119 25 C 6.382046 1.323146 1.351902 11.680781 4.115544 26 C 3.739035 7.857658 9.650175 4.830780 6.820959 27 C 2.823189 6.465199 8.545177 4.833850 5.580629 28 C 4.872162 8.708583 10.569423 3.508803 7.915592 29 C 4.207666 7.471156 9.567397 3.511695 6.871264 30 C 5.065346 8.540672 10.536401 2.591367 7.943102 31 C 6.460390 9.668736 11.670246 1.162167 9.259459 32 H 3.327431 4.964962 6.078411 10.930334 2.143536 33 H 2.933247 2.723848 4.167108 9.396793 2.156988 34 H 4.027892 3.299636 3.917584 11.056600 2.192822 35 H 2.780320 5.274874 7.146448 9.288876 2.819907 36 H 4.054359 5.497427 6.953280 11.040918 2.762344 37 H 3.255333 6.380586 7.964586 10.132132 3.498196 38 H 3.765678 1.930766 4.058497 9.666372 1.931964 39 H 5.256047 3.571034 4.960655 11.487498 2.702495 40 H 7.574481 6.041668 5.717766 15.035864 4.728089 41 H 7.565546 5.319018 5.839004 13.959549 4.710706 42 H 6.380450 3.225883 2.149958 12.836753 3.995459 43 H 3.356149 7.313545 8.666732 7.746665 5.822784 44 H 7.088929 2.102278 2.147719 11.841841 4.951010 45 H 4.102513 8.277214 9.913717 5.632716 7.117897 46 H 2.438704 5.715704 7.875880 5.656007 4.791437 47 H 5.840027 9.661650 11.448223 3.487802 8.898008 48 H 4.837742 7.602650 9.758281 3.493153 7.195281 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074132 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839255 4.483235 17 C 3.559971 3.641992 1.396117 3.617954 4.908802 18 C 3.670325 4.422045 5.896726 4.272907 2.218035 19 C 4.437994 4.399613 2.449868 4.856646 5.819667 20 C 4.734100 4.806557 2.440365 4.676208 6.160446 21 C 4.890740 2.532265 3.596653 6.104874 5.421443 22 C 3.911260 4.560580 6.181610 4.754337 2.436683 23 C 5.066585 5.087674 2.796963 5.185882 6.520401 24 C 4.932974 5.536297 7.029429 5.321537 3.579921 25 C 5.633358 3.472238 4.210594 6.555708 6.139633 26 C 6.163797 6.680064 8.326392 6.593966 4.726975 27 C 5.207236 5.773463 7.034715 5.363767 4.112838 28 C 7.352837 7.802212 9.426204 7.666528 5.972774 29 C 6.568497 7.038857 8.302588 6.633432 5.497893 30 C 7.532609 7.964467 9.421631 7.689365 6.300909 31 C 8.906689 9.284951 10.719486 8.994732 7.711610 32 H 1.094934 2.821457 2.624948 2.153531 2.108753 33 H 2.799010 1.093227 3.462237 4.138171 2.571657 34 H 2.758718 1.090160 2.832790 4.230013 3.102873 35 H 2.161141 4.167660 3.546122 1.090867 2.735199 36 H 2.170873 4.236718 2.702658 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718686 38 H 3.217230 2.403592 2.737853 3.769073 3.739958 39 H 3.742951 3.874246 2.127765 3.615118 4.931722 40 H 5.151446 5.082649 3.426008 5.639116 6.461142 41 H 5.616613 5.716586 3.426120 5.377869 7.018627 42 H 5.077133 2.872910 3.899643 6.379137 5.602048 43 H 4.946339 5.438189 7.182978 5.796188 3.496994 44 H 6.482404 4.455074 5.010486 7.271746 6.979130 45 H 6.352352 6.865273 8.598271 6.900672 4.858528 46 H 4.548557 5.164740 6.182663 4.602085 3.699439 47 H 8.294705 8.709948 10.413194 8.642025 6.871815 48 H 7.030916 7.466377 8.549204 6.963463 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630000 6.807180 0.000000 19 C 1.384363 2.782145 7.988788 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714429 4.289741 6.801734 4.473753 4.969037 22 C 6.646060 7.284091 1.372708 7.997418 8.548293 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901085 7.784278 1.469617 9.252401 9.152960 25 C 4.857974 4.332347 7.233967 5.526186 5.056875 26 C 9.115665 9.143701 2.510216 10.480813 10.508669 27 C 8.093063 7.557331 2.478433 9.395454 8.929856 28 C 10.307745 10.134310 3.778591 11.665631 11.512533 29 C 9.412022 8.723535 3.757901 10.697279 10.085679 30 C 10.446912 9.952365 4.270877 11.770311 11.326916 31 C 11.791057 11.168581 5.700055 13.099979 12.533401 32 H 2.737661 3.837111 4.307424 3.962271 4.801890 33 H 4.133946 4.488784 3.596638 5.466075 5.744832 34 H 2.891818 4.132062 4.747540 4.171619 5.127129 35 H 4.570477 3.837348 4.077922 5.591398 4.993593 36 H 3.384777 2.985131 5.339001 4.164545 3.833083 37 H 4.554605 4.616772 4.296727 5.514040 5.563907 38 H 4.020755 2.915575 4.908681 5.078326 4.234397 39 H 3.349589 1.084259 6.596231 3.866306 2.150506 40 H 2.152655 3.865446 8.640537 1.083350 3.409542 41 H 3.840761 2.165719 8.911892 3.398744 1.084071 42 H 3.636449 4.776072 7.073088 4.322424 5.333938 43 H 7.563842 8.323451 2.218187 8.904277 9.574158 44 H 5.746582 4.884023 7.942162 6.309431 5.514153 45 H 9.242905 9.538830 2.743591 10.610025 10.877456 46 H 7.324391 6.592444 2.662020 8.582375 7.954144 47 H 11.242281 11.166726 4.655877 12.608750 12.543522 48 H 9.749147 8.803117 4.626057 10.979845 10.132393 21 22 23 24 25 21 C 0.000000 22 C 6.856611 0.000000 23 C 5.027918 8.836931 0.000000 24 C 7.787386 2.539048 9.789187 0.000000 25 C 2.085868 7.650964 5.590517 7.917875 0.000000 26 C 8.848080 3.031419 11.092073 1.401956 9.051523 27 C 7.923608 3.772246 9.741360 1.401714 7.696994 28 C 9.877305 4.413749 12.193213 2.423510 9.866013 29 C 9.055628 4.954799 10.973655 2.423491 8.635105 30 C 9.976506 5.219106 12.145578 2.801503 9.681240 31 C 11.199272 6.624802 13.414721 4.230702 10.752624 32 H 4.928904 4.214641 4.827459 5.685282 6.023753 33 H 3.209967 3.808734 6.128323 4.610659 3.867730 34 H 2.647307 4.569322 5.117019 6.005594 4.132810 35 H 6.379165 4.855174 5.742102 4.875791 6.502387 36 H 6.126888 5.779574 4.328576 6.383521 6.555509 37 H 6.988797 4.638182 5.938281 5.353301 7.576502 38 H 3.680185 5.649365 5.132897 5.589724 3.148864 39 H 4.686703 7.264709 3.374555 7.403914 4.290619 40 H 4.977130 8.498059 2.161358 9.968084 6.266644 41 H 5.762193 9.422130 2.143135 9.827705 5.533408 42 H 1.081279 6.921028 5.115363 8.175724 3.145668 43 H 7.592575 1.080552 9.807614 2.948251 8.455358 44 H 3.131122 8.473479 6.180151 8.485009 1.081269 45 H 9.019517 2.736431 11.338945 2.163181 9.450065 46 H 7.300069 4.031004 8.831038 2.144392 6.966506 47 H 10.741927 5.077026 13.186273 3.407542 10.790464 48 H 9.367785 5.896310 11.124338 3.407547 8.717578 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807105 6.131720 8.072743 7.510002 8.386003 33 H 5.703806 4.896839 6.796889 6.133170 6.987121 34 H 7.040949 6.451377 8.255416 7.757291 8.577420 35 H 6.207859 4.664896 7.145790 5.849091 6.997477 36 H 7.674463 6.347004 8.729953 7.584153 8.696139 37 H 6.505776 5.547756 7.602113 6.796671 7.734575 38 H 6.919732 5.225762 7.767022 6.298217 7.501581 39 H 8.792645 6.997611 9.675240 8.071275 9.359617 40 H 11.137683 10.219852 12.371579 11.549122 12.566161 41 H 11.208173 9.474965 12.139393 10.552942 11.846586 42 H 9.168332 8.474612 10.278997 9.663509 10.509740 43 H 2.925932 4.318184 4.261151 5.319275 5.301287 44 H 9.617377 8.113473 10.319553 8.928743 10.008039 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302503 3.269921 0.000000 34 H 9.937606 2.607890 1.781051 0.000000 35 H 8.238947 3.058901 4.231623 4.727256 0.000000 36 H 9.973952 2.502294 4.707787 4.531776 1.776983 37 H 9.043428 2.480501 4.849413 4.872998 1.774873 38 H 8.666315 4.031618 2.575999 3.457050 3.462727 39 H 10.507104 4.290944 4.522607 4.588535 3.514734 40 H 13.922604 4.492900 6.144048 4.650470 6.467539 41 H 12.990136 5.778973 6.599614 6.129392 5.550856 42 H 11.779434 4.885485 3.598455 2.547987 6.810835 43 H 6.636512 5.149126 4.649644 5.350333 5.912327 44 H 10.981491 6.956383 4.760066 5.184858 7.099870 45 H 4.581505 6.841121 5.911971 7.062807 6.674335 46 H 4.600254 5.557910 4.405711 5.942689 3.805786 47 H 2.671529 8.953387 7.688209 9.097347 8.165969 48 H 2.673887 8.037978 6.623050 8.282062 6.066575 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969676 4.804738 0.000000 39 H 3.118173 4.670083 2.432358 0.000000 40 H 4.977642 6.169032 6.054521 4.949560 0.000000 41 H 4.493119 6.262727 4.787555 2.503785 4.296846 42 H 6.390148 7.160933 4.508422 5.347945 4.604135 43 H 6.817051 5.601258 6.642729 8.325665 9.336501 44 H 7.238826 8.323603 3.674287 4.678565 7.084048 45 H 7.987606 6.718173 7.449227 9.299775 11.177808 46 H 5.511987 4.933230 4.312664 5.976714 9.459300 47 H 9.717389 8.516766 8.798562 10.733988 13.276856 48 H 7.828211 7.209808 6.383662 8.044736 11.889722 41 42 43 44 45 41 H 0.000000 42 H 6.216122 0.000000 43 H 10.467252 7.585154 0.000000 44 H 5.802065 4.162224 9.279744 0.000000 45 H 11.648122 9.216749 2.267007 10.098628 0.000000 46 H 8.453414 7.915344 4.784090 7.358541 4.293678 47 H 13.191753 11.096597 4.714174 11.250853 2.456484 48 H 10.495477 10.065948 6.340640 8.890929 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757730 0.0628114 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1739132942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2298 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2787. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3495 3070. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000103 -0.000000927 -0.000000743 2 9 0.000000083 -0.000000876 -0.000000333 3 9 0.000000095 0.000000133 -0.000000238 4 8 -0.000000048 0.000000427 0.000000086 5 7 -0.000000012 -0.000000474 0.000000698 6 7 0.000000114 0.000000059 -0.000000403 7 7 -0.000000205 0.000000078 0.000001186 8 7 -0.000000269 -0.000000323 0.000001407 9 7 -0.000000020 0.000001149 0.000000245 10 6 0.000000084 -0.000000009 0.000000050 11 6 0.000000105 -0.000000113 -0.000000493 12 6 -0.000000046 -0.000000396 0.000000359 13 6 0.000000040 -0.000000001 -0.000000148 14 6 0.000000149 0.000000233 -0.000000949 15 6 -0.000000003 -0.000000389 -0.000000386 16 6 -0.000000066 -0.000000472 -0.000000098 17 6 -0.000000061 0.000000480 -0.000000081 18 6 0.000000111 -0.000000319 -0.000000331 19 6 0.000000112 -0.000000374 -0.000000283 20 6 -0.000000095 0.000000490 -0.000000017 21 6 -0.000000061 -0.000000787 0.000001131 22 6 0.000000144 -0.000000733 -0.000000496 23 6 0.000000021 0.000000100 -0.000000291 24 6 0.000000034 0.000000049 -0.000000237 25 6 -0.000000220 -0.000000098 0.000001556 26 6 0.000000097 -0.000000191 -0.000000278 27 6 -0.000000023 0.000000584 -0.000000118 28 6 -0.000000005 0.000000088 -0.000000127 29 6 -0.000000021 0.000000821 0.000000115 30 6 0.000000066 0.000000635 -0.000000032 31 6 -0.000000252 0.000000853 0.000000240 32 1 0.000000133 -0.000000454 -0.000000714 33 1 -0.000000068 -0.000000474 0.000000440 34 1 -0.000000006 -0.000000881 0.000000212 35 1 0.000000097 0.000000653 -0.000000768 36 1 0.000000121 0.000000426 -0.000000952 37 1 0.000000170 0.000000220 -0.000001278 38 1 -0.000000092 0.000000440 0.000000552 39 1 -0.000000018 0.000000802 0.000000109 40 1 0.000000096 -0.000000726 -0.000000403 41 1 -0.000000035 0.000000881 -0.000000000 42 1 -0.000000164 -0.000001079 0.000001026 43 1 0.000000124 -0.000001032 -0.000000557 44 1 -0.000000288 0.000000258 0.000001808 45 1 0.000000081 -0.000000596 -0.000000428 46 1 -0.000000025 0.000000716 -0.000000041 47 1 0.000000023 -0.000000087 -0.000000182 48 1 -0.000000099 0.000001234 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001808 RMS 0.000000510 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 0.000000031 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 20 94 DE= -6.82D-11 DEPred=-3.38D-12 R= 2.02D+01 Trust test= 2.02D+01 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00135 0.00259 0.00295 0.00369 0.00550 Eigenvalues --- 0.00603 0.00954 0.01258 0.01502 0.01670 Eigenvalues --- 0.01820 0.01970 0.02018 0.02066 0.02081 Eigenvalues --- 0.02137 0.02143 0.02174 0.02176 0.02187 Eigenvalues --- 0.02205 0.02211 0.02217 0.02239 0.02249 Eigenvalues --- 0.02269 0.02276 0.02298 0.02444 0.02473 Eigenvalues --- 0.02518 0.02567 0.02871 0.03183 0.03904 Eigenvalues --- 0.04864 0.04941 0.05291 0.05583 0.05637 Eigenvalues --- 0.05721 0.05846 0.06041 0.06550 0.06612 Eigenvalues --- 0.07174 0.08322 0.08347 0.09409 0.12487 Eigenvalues --- 0.14687 0.15050 0.15435 0.15983 0.15994 Eigenvalues --- 0.15995 0.16001 0.16005 0.16006 0.16017 Eigenvalues --- 0.16038 0.16071 0.16200 0.16881 0.17436 Eigenvalues --- 0.17847 0.18874 0.20948 0.22030 0.22331 Eigenvalues --- 0.22688 0.23138 0.23305 0.24020 0.24232 Eigenvalues --- 0.24533 0.24768 0.24829 0.24998 0.25088 Eigenvalues --- 0.25438 0.25663 0.25851 0.26828 0.27683 Eigenvalues --- 0.28208 0.28788 0.29431 0.31158 0.31843 Eigenvalues --- 0.32217 0.33072 0.34051 0.34462 0.34509 Eigenvalues --- 0.34538 0.34622 0.34808 0.35231 0.35334 Eigenvalues --- 0.35406 0.35427 0.35478 0.35523 0.35564 Eigenvalues --- 0.35619 0.35737 0.35918 0.35960 0.36064 Eigenvalues --- 0.36350 0.41386 0.42217 0.42525 0.42549 Eigenvalues --- 0.43056 0.44558 0.45114 0.45615 0.46436 Eigenvalues --- 0.46747 0.47244 0.47569 0.47749 0.47843 Eigenvalues --- 0.48950 0.49418 0.50422 0.51631 0.52754 Eigenvalues --- 0.53752 0.53978 0.56449 0.57309 0.61660 Eigenvalues --- 0.64301 0.66952 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.44711216D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35080966D-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 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 -0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90645 -0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94473 -0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93100 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 -0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 -0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 -0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 -0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 -0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 -0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 -0.00000 0.00000 -0.00000 -0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 -0.00000 0.00000 -0.00000 -0.00000 2.15643 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 -0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 3.12694 -0.00000 0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D4 3.13228 0.00000 0.00000 -0.00001 -0.00001 3.13228 D5 -2.79238 -0.00000 0.00000 0.00001 0.00001 -2.79237 D6 -0.71241 0.00000 0.00000 0.00001 0.00001 -0.71241 D7 1.41114 0.00000 0.00000 0.00001 0.00001 1.41115 D8 3.10118 -0.00000 0.00000 0.00000 0.00000 3.10118 D9 0.00207 -0.00000 0.00000 -0.00000 -0.00000 0.00207 D10 -0.99656 -0.00000 0.00000 -0.00000 -0.00000 -0.99656 D11 1.08635 -0.00000 0.00000 -0.00000 -0.00000 1.08634 D12 -3.13353 0.00000 0.00000 -0.00000 -0.00000 -3.13353 D13 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09241 D14 -2.10787 -0.00000 0.00000 0.00000 0.00000 -2.10787 D15 -0.04456 0.00000 0.00000 0.00000 0.00000 -0.04456 D16 -0.00742 0.00000 0.00000 0.00000 0.00000 -0.00742 D17 3.14070 0.00000 0.00000 -0.00000 -0.00000 3.14070 D18 -3.10075 0.00000 0.00000 -0.00000 -0.00000 -3.10076 D19 0.04737 -0.00000 0.00000 -0.00000 -0.00000 0.04736 D20 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D21 -3.12564 0.00000 0.00000 0.00000 0.00000 -3.12563 D22 0.00253 -0.00000 0.00000 -0.00000 -0.00000 0.00253 D23 -3.13361 -0.00000 0.00000 0.00000 0.00000 -3.13361 D24 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D25 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D26 0.00908 -0.00000 0.00000 -0.00000 -0.00000 0.00908 D27 -3.13935 0.00000 0.00000 0.00000 0.00000 -3.13935 D28 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D29 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D30 -0.90346 0.00000 0.00000 -0.00000 -0.00000 -0.90346 D31 1.25887 -0.00000 0.00000 -0.00000 -0.00000 1.25887 D32 -2.97453 0.00000 0.00000 -0.00000 -0.00000 -2.97453 D33 -2.97404 -0.00000 0.00000 -0.00000 -0.00000 -2.97404 D34 -0.81172 -0.00000 0.00000 -0.00000 -0.00000 -0.81172 D35 1.23807 -0.00000 0.00000 -0.00000 -0.00000 1.23807 D36 1.19296 0.00000 0.00000 -0.00000 -0.00000 1.19296 D37 -2.92790 -0.00000 0.00000 -0.00000 -0.00000 -2.92790 D38 -0.87811 0.00000 0.00000 -0.00000 -0.00000 -0.87812 D39 1.17325 -0.00000 0.00000 -0.00000 -0.00000 1.17325 D40 -0.91099 -0.00000 0.00000 -0.00000 -0.00000 -0.91099 D41 -3.01159 -0.00000 0.00000 -0.00000 -0.00000 -3.01160 D42 -3.05882 -0.00000 0.00000 -0.00000 -0.00000 -3.05883 D43 1.14012 0.00000 0.00000 -0.00000 -0.00000 1.14012 D44 -0.96048 -0.00000 0.00000 -0.00000 -0.00000 -0.96048 D45 -0.95436 -0.00000 0.00000 -0.00000 -0.00000 -0.95436 D46 -3.03860 -0.00000 0.00000 -0.00000 -0.00000 -3.03861 D47 1.14398 -0.00000 0.00000 -0.00000 -0.00000 1.14398 D48 -3.08297 -0.00000 0.00000 -0.00000 -0.00000 -3.08297 D49 0.06581 -0.00000 0.00000 -0.00000 -0.00000 0.06581 D50 1.14054 0.00000 0.00000 -0.00000 -0.00000 1.14053 D51 -1.99387 0.00000 0.00000 -0.00000 -0.00000 -1.99387 D52 -0.97178 -0.00000 0.00000 -0.00000 -0.00000 -0.97178 D53 2.17700 -0.00000 0.00000 -0.00000 -0.00000 2.17700 D54 1.12402 0.00000 0.00000 0.00000 0.00000 1.12403 D55 -0.97686 0.00000 0.00000 0.00000 0.00000 -0.97686 D56 -3.06856 0.00000 0.00000 0.00000 0.00000 -3.06856 D57 -1.06571 -0.00000 0.00000 0.00000 0.00000 -1.06571 D58 3.11659 -0.00000 0.00000 0.00000 0.00000 3.11659 D59 1.02488 -0.00000 0.00000 0.00000 0.00000 1.02489 D60 -3.11801 -0.00000 0.00000 0.00000 0.00000 -3.11801 D61 1.06429 0.00000 0.00000 0.00000 0.00000 1.06429 D62 -1.02742 0.00000 0.00000 0.00000 0.00000 -1.02742 D63 1.93175 0.00000 0.00000 0.00001 0.00001 1.93176 D64 -1.23353 0.00000 0.00000 0.00001 0.00001 -1.23352 D65 -2.17803 0.00000 0.00000 0.00001 0.00001 -2.17802 D66 0.93987 0.00000 0.00000 0.00001 0.00001 0.93988 D67 -0.10689 0.00000 0.00000 0.00001 0.00001 -0.10688 D68 3.01102 0.00000 0.00000 0.00001 0.00001 3.01103 D69 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D70 -3.13958 0.00000 0.00000 -0.00000 -0.00000 -3.13958 D71 3.13644 0.00000 0.00000 0.00000 0.00000 3.13644 D72 -0.00489 0.00000 0.00000 0.00000 0.00000 -0.00489 D73 3.13869 -0.00000 0.00000 0.00000 0.00000 3.13869 D74 0.00604 -0.00000 0.00000 0.00000 0.00000 0.00604 D75 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12884 0.00000 0.00000 -0.00000 -0.00000 -3.12884 D77 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 D78 0.00275 -0.00000 0.00000 -0.00000 -0.00000 0.00275 D79 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D80 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 D81 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D82 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D83 3.13218 -0.00000 0.00000 -0.00000 -0.00000 3.13218 D84 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D85 0.00233 -0.00000 0.00000 0.00000 0.00000 0.00233 D86 -3.13412 0.00000 0.00000 0.00001 0.00001 -3.13411 D87 3.13798 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D88 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D89 -3.03442 0.00000 0.00000 0.00006 0.00006 -3.03437 D90 0.10804 0.00000 0.00000 0.00006 0.00006 0.10810 D91 0.11334 0.00000 0.00000 0.00006 0.00006 0.11340 D92 -3.02738 0.00000 0.00000 0.00006 0.00006 -3.02732 D93 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D94 0.00168 -0.00000 0.00000 -0.00000 -0.00000 0.00168 D95 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D96 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D97 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D98 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D100 3.13837 -0.00000 0.00000 0.00000 0.00000 3.13837 D101 -3.13561 -0.00000 0.00000 0.00000 0.00000 -3.13561 D102 0.01473 0.00000 0.00000 0.00001 0.00001 0.01474 D103 0.00511 -0.00000 0.00000 0.00000 0.00000 0.00512 D104 -3.12773 0.00000 0.00000 0.00001 0.00001 -3.12772 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13931 D109 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 -0.00000 0.00000 -0.00001 -0.00001 3.13048 D112 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 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 0.000037 0.000004 NO Predicted change in Energy=-1.162697D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726718 2.571945 2 9 0 -3.562986 -1.071720 1.753735 3 9 0 -7.004187 -1.083837 -1.411501 4 8 0 -0.860875 0.258421 -1.269406 5 7 0 -2.103443 2.031835 0.710571 6 7 0 1.541893 -1.033029 0.241353 7 7 0 -1.798954 2.729497 -0.403102 8 7 0 -3.482885 3.731124 0.711385 9 7 0 8.620901 0.986231 -1.665593 10 6 0 -1.547673 -0.221131 -0.144935 11 6 0 -0.889169 -1.576765 0.259145 12 6 0 -1.407278 0.798723 1.007975 13 6 0 -3.027265 -0.455961 -0.471872 14 6 0 -0.801484 -2.524479 -0.938148 15 6 0 0.471841 -1.400760 0.874609 16 6 0 -3.961824 -0.867179 0.477997 17 6 0 -3.505984 -0.269889 -1.770081 18 6 0 2.641013 -0.979578 1.066903 19 6 0 -5.299325 -1.084667 0.194708 20 6 0 -4.839759 -0.476120 -2.105836 21 6 0 -3.110417 2.639883 1.356993 22 6 0 2.392181 -1.322871 2.372491 23 6 0 -5.716754 -0.880305 -1.111859 24 6 0 3.933574 -0.568407 0.501220 25 6 0 -2.655846 3.736679 -0.358014 26 6 0 5.117464 -0.612778 1.250832 27 6 0 3.990411 -0.117171 -0.824659 28 6 0 6.322815 -0.213647 0.698893 29 6 0 5.191527 0.283575 -1.386897 30 6 0 6.367418 0.238943 -0.627056 31 6 0 7.609977 0.651025 -1.200509 32 1 0 -1.538712 -2.019639 1.021272 33 1 0 -0.345895 1.022474 1.144164 34 1 0 -1.815377 0.405597 1.939294 35 1 0 -0.137769 -2.107002 -1.696559 36 1 0 -1.789400 -2.680592 -1.379098 37 1 0 -0.406962 -3.493559 -0.621770 38 1 0 -1.036865 1.216793 -1.329814 39 1 0 -2.794837 0.038093 -2.528391 40 1 0 -5.988627 -1.401949 0.967910 41 1 0 -5.200510 -0.328879 -3.117463 42 1 0 -3.527695 2.261446 2.279939 43 1 0 3.074641 -1.355131 3.209629 44 1 0 -2.674804 4.499362 -1.124238 45 1 0 5.104046 -0.970087 2.275480 46 1 0 3.073638 -0.085839 -1.403000 47 1 0 7.234576 -0.252514 1.285403 48 1 0 5.227004 0.633316 -2.413273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429024 0.000000 3 F 8.732542 4.675546 0.000000 4 O 4.610892 4.267325 6.289843 0.000000 5 N 5.067344 3.584761 6.182870 2.934158 0.000000 6 N 2.560373 5.324340 8.704596 3.118257 4.785607 7 N 5.929272 4.713067 6.530913 2.781491 1.348967 8 N 7.147343 4.915304 6.331670 4.781019 2.188708 9 N 9.349952 12.820845 15.763664 9.517916 11.034083 10 C 3.857821 2.896539 5.667627 1.402176 2.473181 11 C 2.833109 3.104541 6.358261 2.388551 3.834090 12 C 3.665473 2.949880 6.381479 2.403528 1.446949 13 C 5.007369 2.370545 4.134372 2.416537 2.905296 14 C 3.915877 4.121000 6.385377 2.803175 5.017307 15 C 1.749067 4.142579 7.824176 3.020896 4.294380 16 C 5.218510 1.352190 3.587912 3.733133 3.451370 17 C 6.245476 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242582 9.959078 4.387960 5.630759 19 C 6.522257 2.333582 2.342320 4.862854 4.493591 20 C 7.387966 4.108671 2.352906 4.131669 4.659336 21 C 5.947343 3.760083 6.057400 4.198783 1.342230 22 C 1.712244 5.992492 10.132495 5.132862 5.850356 23 C 7.481953 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617121 11.115700 5.177403 6.576524 25 C 7.068718 5.329455 6.576874 4.018811 2.086508 26 C 4.705983 8.707109 12.419514 6.546077 7.708914 27 C 4.969020 8.038226 11.052601 4.886086 6.641552 28 C 6.079707 9.978880 13.521093 7.463407 8.720330 29 C 6.287102 9.399037 12.272158 6.053595 7.789247 30 C 6.764802 10.295578 13.459751 7.256804 8.761232 31 C 8.190136 11.684627 14.718289 8.480224 9.995468 32 H 2.772006 2.352178 6.055206 3.300943 4.102426 33 H 3.282728 3.886759 7.436451 2.583467 2.072628 34 H 3.387949 2.295874 6.353738 3.350895 2.058493 35 H 4.374431 4.970760 6.948080 2.510093 5.175724 36 H 4.787452 3.943187 5.453868 3.084151 5.164524 37 H 3.825914 4.633445 7.067801 3.834426 5.931539 38 H 5.200585 4.596395 6.395975 0.976267 2.442345 39 H 6.451726 4.489805 4.497199 2.318145 3.865735 40 H 6.925032 2.571051 2.606560 5.835774 5.191507 41 H 8.343611 5.192482 2.594902 4.753175 5.460644 42 H 5.848590 3.374631 6.074836 4.870513 2.131697 43 H 2.448294 6.801327 11.091042 6.176859 6.673034 44 H 8.005522 6.333131 7.070939 4.614867 3.127565 45 H 4.438826 8.683317 12.657648 7.046682 7.962938 46 H 4.892587 7.414966 10.127123 3.951804 5.979456 47 H 6.782688 10.838717 14.515741 8.504377 9.630539 48 H 7.110077 9.875983 12.391698 6.205743 8.090099 6 7 8 9 10 6 N 0.000000 7 N 5.072788 0.000000 8 N 6.940207 2.254099 0.000000 9 N 7.604353 10.639841 12.636696 0.000000 10 C 3.217735 2.972540 4.483151 10.352295 0.000000 11 C 2.491190 4.450862 5.924995 10.035685 1.560337 12 C 3.555368 2.423311 3.604869 10.380149 1.545643 13 C 4.660355 3.414765 4.374856 11.797654 1.533371 14 C 3.017791 5.374521 7.003102 10.081447 2.547822 15 C 1.296632 4.883449 6.480951 8.863269 2.551358 16 C 5.511299 4.288405 4.629065 12.897870 2.575567 17 C 5.487195 3.711994 4.708111 12.192214 2.545282 18 C 1.375665 5.969209 7.734289 6.862215 4.425933 19 C 6.841572 5.211316 5.172837 14.195845 3.864704 20 C 6.822385 4.735164 5.242017 13.547016 3.840311 21 C 6.031495 2.196793 1.321494 12.226790 3.589340 22 C 2.312736 6.456873 7.925815 7.773996 4.803511 23 C 7.385288 5.374213 5.438719 14.469241 4.330207 24 C 2.450212 6.675017 8.575197 5.392867 5.530116 25 C 6.382035 1.323146 1.351902 11.680742 4.115545 26 C 3.739032 7.857679 9.650206 4.830780 6.820968 27 C 2.823192 6.465135 8.545113 4.833850 5.580610 28 C 4.872160 8.708594 10.569443 3.508803 7.915597 29 C 4.207668 7.471092 9.567330 3.511694 6.871246 30 C 5.065346 8.540646 10.536376 2.591367 7.943096 31 C 6.460390 9.668706 11.670216 1.162168 9.259451 32 H 3.327432 4.964963 6.078413 10.930334 2.143536 33 H 2.933242 2.723846 4.167108 9.396780 2.156988 34 H 4.027892 3.299636 3.917585 11.056592 2.192821 35 H 2.780322 5.274873 7.146447 9.288883 2.819907 36 H 4.054361 5.497429 6.953280 11.040925 2.762343 37 H 3.255338 6.380586 7.964587 10.132147 3.498196 38 H 3.765668 1.930764 4.058493 9.666351 1.931965 39 H 5.256045 3.571035 4.960649 11.487491 2.702495 40 H 7.574479 6.041678 5.717777 15.035858 4.728089 41 H 7.565546 5.319023 5.839001 13.959543 4.710706 42 H 6.380449 3.225884 2.149958 12.836735 3.995459 43 H 3.356148 7.313545 8.666739 7.746661 5.822787 44 H 7.088916 2.102278 2.147719 11.841795 4.951011 45 H 4.102507 8.277265 9.913786 5.632717 7.117914 46 H 2.438710 5.715599 7.875775 5.656006 4.791404 47 H 5.840024 9.661682 11.448268 3.487802 8.898019 48 H 4.837745 7.602555 9.758179 3.493152 7.195254 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529497 3.898468 3.074131 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161110 3.095450 1.394543 3.839252 4.483234 17 C 3.559972 3.641990 1.396117 3.617956 4.908803 18 C 3.670325 4.422046 5.896726 4.272907 2.218035 19 C 4.437994 4.399612 2.449868 4.856644 5.819667 20 C 4.734102 4.806555 2.440365 4.676210 6.160447 21 C 4.890740 2.532265 3.596653 6.104874 5.421445 22 C 3.911260 4.560587 6.181612 4.754334 2.436683 23 C 5.066586 5.087673 2.796963 5.185882 6.520401 24 C 4.932974 5.536294 7.029426 5.321538 3.579920 25 C 5.633358 3.472238 4.210599 6.555709 6.139631 26 C 6.163793 6.680088 8.326398 6.593950 4.726973 27 C 5.207239 5.773427 7.034700 5.363791 4.112839 28 C 7.352835 7.802228 9.426208 7.666517 5.972773 29 C 6.568499 7.038823 8.302574 6.633455 5.497894 30 C 7.532608 7.964457 9.421626 7.689371 6.300909 31 C 8.906689 9.284940 10.719479 8.994738 7.711610 32 H 1.094934 2.821456 2.624949 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138171 2.571656 34 H 2.758718 1.090160 2.832786 4.230012 3.102877 35 H 2.161141 4.167661 3.546122 1.090867 2.735199 36 H 2.170873 4.236717 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718686 38 H 3.217230 2.403590 2.737857 3.769074 3.739954 39 H 3.742953 3.874244 2.127765 3.615121 4.931723 40 H 5.151445 5.082649 3.426008 5.639113 6.461141 41 H 5.616615 5.716584 3.426120 5.377872 7.018628 42 H 5.077135 2.872911 3.899640 6.379137 5.602052 43 H 4.946339 5.438195 7.182981 5.796187 3.496994 44 H 6.482404 4.455074 5.010492 7.271747 6.979126 45 H 6.352345 6.865319 8.598284 6.900639 4.858523 46 H 4.548563 5.164675 6.182638 4.602132 3.699442 47 H 8.294701 8.709978 10.413202 8.642005 6.871813 48 H 7.030920 7.466324 8.549182 6.963499 6.128557 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630000 6.807180 0.000000 19 C 1.384363 2.782145 7.988787 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714434 4.289737 6.801735 4.473757 4.969033 22 C 6.646062 7.284094 1.372708 7.997421 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901083 7.784276 1.469616 9.252399 9.152958 25 C 4.857984 4.332350 7.233961 5.526198 5.056880 26 C 9.115671 9.143705 2.510215 10.480818 10.508672 27 C 8.093050 7.557319 2.478432 9.395442 8.929846 28 C 10.307749 10.134312 3.778591 11.665634 11.512535 29 C 9.412008 8.723523 3.757900 10.697268 10.085669 30 C 10.446908 9.952360 4.270876 11.770306 11.326911 31 C 11.791051 11.168575 5.700055 13.099974 12.533395 32 H 2.737660 3.837113 4.307424 3.962271 4.801892 33 H 4.133946 4.488785 3.596638 5.466074 5.744832 34 H 2.891814 4.132058 4.747545 4.171614 5.127124 35 H 4.570476 3.837351 4.077921 5.591396 4.993595 36 H 3.384774 2.985133 5.339000 4.164542 3.833084 37 H 4.554602 4.616774 4.296728 5.514037 5.563908 38 H 4.020759 2.915580 4.908674 5.078331 4.234403 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640537 1.083350 3.409542 41 H 3.840761 2.165719 8.911892 3.398744 1.084071 42 H 3.636449 4.776064 7.073094 4.322422 5.333930 43 H 7.563845 8.323454 2.218186 8.904280 9.574161 44 H 5.746594 4.884028 7.942153 6.309446 5.514163 45 H 9.242918 9.538839 2.743589 10.610036 10.877463 46 H 7.324368 6.592424 2.662020 8.582356 7.954128 47 H 11.242290 11.166732 4.655876 12.608757 12.543527 48 H 9.749127 8.803099 4.626057 10.979828 10.132378 21 22 23 24 25 21 C 0.000000 22 C 6.856620 0.000000 23 C 5.027917 8.836934 0.000000 24 C 7.787380 2.539047 9.789185 0.000000 25 C 2.085868 7.650966 5.590527 7.917860 0.000000 26 C 8.848113 3.031421 11.092076 1.401956 9.051547 27 C 7.923554 3.772243 9.741350 1.401714 7.696925 28 C 9.877327 4.413750 12.193215 2.423510 9.866027 29 C 9.055573 4.954796 10.973644 2.423491 8.635033 30 C 9.976488 5.219104 12.145574 2.801503 9.681210 31 C 11.199251 6.624800 13.414715 4.230701 10.752589 32 H 4.928906 4.214641 4.827460 5.685282 6.023754 33 H 3.209967 3.808739 6.128322 4.610655 3.867728 34 H 2.647308 4.569333 5.117013 6.005596 4.132810 35 H 6.379165 4.855171 5.742102 4.875792 6.502386 36 H 6.126887 5.779572 4.328575 6.383522 6.555510 37 H 6.988797 4.638178 5.938280 5.353305 7.576503 38 H 3.680182 5.649364 5.132902 5.589713 3.148861 39 H 4.686696 7.264711 3.374555 7.403911 4.290617 40 H 4.977136 8.498061 2.161358 9.968082 6.266658 41 H 5.762187 9.422133 2.143135 9.827703 5.533411 42 H 1.081279 6.921043 5.115357 8.175723 3.145668 43 H 7.592585 1.080552 9.807617 2.948250 8.455359 44 H 3.131122 8.473479 6.180164 8.484991 1.081269 45 H 9.019585 2.736435 11.338952 2.163180 9.450125 46 H 7.299977 4.031000 8.831022 2.144392 6.966393 47 H 10.741972 5.077027 13.186278 3.407542 10.790502 48 H 9.367700 5.896306 11.124323 3.407547 8.717469 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807101 6.131724 8.072740 7.510006 8.386004 33 H 5.703834 4.896796 6.796908 6.133131 6.987111 34 H 7.040976 6.451348 8.255436 7.757264 8.577415 35 H 6.207842 4.664923 7.145777 5.849116 6.997482 36 H 7.674448 6.347026 8.729942 7.584174 8.696144 37 H 6.505753 5.547796 7.602097 6.796709 7.734586 38 H 6.919741 5.225719 7.767026 6.298176 7.501564 39 H 8.792648 6.997599 9.675242 8.071263 9.359611 40 H 11.137688 10.219841 12.371582 11.549111 12.566156 41 H 11.208175 9.474956 12.139394 10.552934 11.846582 42 H 9.168369 8.474566 10.279024 9.663462 10.509729 43 H 2.925936 4.318178 4.261152 5.319269 5.301284 44 H 9.617399 8.113397 10.319564 8.928663 10.008003 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871878 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302492 3.269918 0.000000 34 H 9.937600 2.607888 1.781051 0.000000 35 H 8.238953 3.058901 4.231625 4.727257 0.000000 36 H 9.973958 2.502294 4.707787 4.531773 1.776984 37 H 9.043441 2.480500 4.849413 4.872997 1.774874 38 H 8.666296 4.031618 2.575998 3.457049 3.462728 39 H 10.507097 4.290946 4.522608 4.588531 3.514738 40 H 13.922599 4.492898 6.144047 4.650465 6.467537 41 H 12.990131 5.778976 6.599614 6.129387 5.550859 42 H 11.779419 4.885488 3.598456 2.547989 6.810835 43 H 6.636509 5.149126 4.649647 5.350345 5.912324 44 H 10.981449 6.956385 4.760065 5.184858 7.099869 45 H 4.581506 6.841113 5.912024 7.062856 6.674301 46 H 4.600254 5.557917 4.405635 5.942635 3.805840 47 H 2.671529 8.953383 7.688243 9.097380 8.165948 48 H 2.673887 8.037983 6.622991 8.282018 6.066615 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969678 4.804739 0.000000 39 H 3.118177 4.670087 2.432362 0.000000 40 H 4.977638 6.169027 6.054526 4.949560 0.000000 41 H 4.493122 6.262730 4.787560 2.503785 4.296846 42 H 6.390146 7.160934 4.508420 5.347936 4.604136 43 H 6.817049 5.601255 6.642726 8.325667 9.336505 44 H 7.238828 8.323603 3.674285 4.678565 7.084065 45 H 7.987575 6.718123 7.449253 9.299782 11.177819 46 H 5.512028 4.933300 4.312591 5.976694 9.459282 47 H 9.717369 8.516736 8.798577 10.733993 13.276863 48 H 7.828245 7.209865 6.383602 8.044717 11.889705 41 42 43 44 45 41 H 0.000000 42 H 6.216111 0.000000 43 H 10.467255 7.585170 0.000000 44 H 5.802073 4.162224 9.279742 0.000000 45 H 11.648127 9.216820 2.267019 10.098686 0.000000 46 H 8.453401 7.915263 4.784083 7.358422 4.293677 47 H 13.191756 11.096647 4.714177 11.250889 2.456486 48 H 10.495463 10.065873 6.340633 8.890809 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757726 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741017562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2043 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3214 621. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000151 -0.000000944 -0.000000523 2 9 0.000000061 -0.000000898 -0.000000274 3 9 0.000000070 0.000000125 -0.000000251 4 8 0.000000005 0.000000380 0.000000232 5 7 -0.000000126 -0.000000331 0.000000981 6 7 0.000000006 -0.000000001 -0.000000433 7 7 -0.000000089 0.000000002 0.000001004 8 7 -0.000000181 -0.000000689 0.000001704 9 7 -0.000000108 0.000001113 0.000000288 10 6 -0.000000091 -0.000000012 -0.000000158 11 6 0.000000027 -0.000000199 -0.000000593 12 6 -0.000000035 -0.000000485 0.000000462 13 6 -0.000000026 -0.000000013 -0.000000115 14 6 0.000000131 0.000000311 -0.000000948 15 6 0.000000222 -0.000000323 -0.000000530 16 6 0.000000059 -0.000000384 -0.000000352 17 6 0.000000011 0.000000437 0.000000056 18 6 -0.000000052 -0.000000265 -0.000000433 19 6 0.000000200 -0.000000402 -0.000000141 20 6 0.000000116 0.000000554 -0.000000089 21 6 -0.000000302 -0.000000590 0.000001075 22 6 0.000000088 -0.000000805 -0.000000481 23 6 -0.000000144 0.000000078 -0.000000280 24 6 0.000000075 0.000000038 -0.000000189 25 6 -0.000000258 0.000000058 0.000001478 26 6 0.000000109 -0.000000186 -0.000000199 27 6 0.000000027 0.000000592 -0.000000274 28 6 0.000000029 0.000000110 -0.000000123 29 6 -0.000000053 0.000000799 0.000000050 30 6 -0.000000007 0.000000623 -0.000000028 31 6 -0.000000120 0.000000900 0.000000191 32 1 0.000000137 -0.000000453 -0.000000714 33 1 -0.000000015 -0.000000461 0.000000422 34 1 0.000000031 -0.000000807 0.000000203 35 1 0.000000084 0.000000628 -0.000000749 36 1 0.000000160 0.000000423 -0.000000931 37 1 0.000000186 0.000000224 -0.000001281 38 1 -0.000000163 0.000000432 0.000000504 39 1 -0.000000068 0.000000801 0.000000108 40 1 0.000000048 -0.000000729 -0.000000397 41 1 -0.000000059 0.000000883 -0.000000026 42 1 -0.000000012 -0.000001053 0.000000851 43 1 0.000000144 -0.000001058 -0.000000490 44 1 -0.000000272 0.000000274 0.000001778 45 1 0.000000079 -0.000000531 -0.000000411 46 1 -0.000000007 0.000000687 -0.000000020 47 1 0.000000024 -0.000000054 -0.000000152 48 1 -0.000000092 0.000001199 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001778 RMS 0.000000510 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 0.000000050 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 20 95 DE= 4.37D-11 DEPred=-1.16D-11 R=-3.75D+00 Trust test=-3.75D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00209 0.00228 0.00305 0.00381 0.00551 Eigenvalues --- 0.00596 0.00957 0.01264 0.01502 0.01677 Eigenvalues --- 0.01819 0.01962 0.02022 0.02064 0.02081 Eigenvalues --- 0.02137 0.02144 0.02175 0.02175 0.02187 Eigenvalues --- 0.02206 0.02211 0.02219 0.02239 0.02250 Eigenvalues --- 0.02269 0.02276 0.02297 0.02442 0.02476 Eigenvalues --- 0.02517 0.02563 0.02870 0.03180 0.03907 Eigenvalues --- 0.04877 0.04942 0.05341 0.05588 0.05639 Eigenvalues --- 0.05716 0.05861 0.06044 0.06552 0.06618 Eigenvalues --- 0.07197 0.08304 0.08349 0.09407 0.12520 Eigenvalues --- 0.14607 0.14959 0.15345 0.15986 0.15990 Eigenvalues --- 0.15992 0.16000 0.16005 0.16006 0.16016 Eigenvalues --- 0.16027 0.16066 0.16193 0.16857 0.17342 Eigenvalues --- 0.17842 0.18865 0.21057 0.22032 0.22263 Eigenvalues --- 0.22691 0.23026 0.23301 0.24031 0.24214 Eigenvalues --- 0.24463 0.24755 0.24807 0.25001 0.25088 Eigenvalues --- 0.25302 0.25669 0.25849 0.26820 0.27667 Eigenvalues --- 0.28184 0.28807 0.29455 0.31065 0.31897 Eigenvalues --- 0.32101 0.33035 0.33937 0.34452 0.34509 Eigenvalues --- 0.34525 0.34581 0.34808 0.35265 0.35322 Eigenvalues --- 0.35405 0.35427 0.35474 0.35514 0.35577 Eigenvalues --- 0.35616 0.35742 0.35917 0.35973 0.36071 Eigenvalues --- 0.36331 0.41263 0.42130 0.42386 0.42545 Eigenvalues --- 0.43094 0.44299 0.45204 0.45608 0.46346 Eigenvalues --- 0.46736 0.46955 0.47544 0.47748 0.47815 Eigenvalues --- 0.48890 0.49404 0.50217 0.51690 0.52744 Eigenvalues --- 0.53763 0.54007 0.56450 0.57325 0.61754 Eigenvalues --- 0.64185 0.66950 1.26927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-4.01595721D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09419207D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 -0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 -0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 -0.00000 0.00000 0.00000 0.00000 1.94474 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 -0.00000 0.00000 0.00000 0.00000 1.93101 A32 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 -0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 0.00000 0.00000 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2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A59 2.25213 0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 A61 2.08619 0.00000 0.00000 -0.00000 -0.00000 2.08619 A62 2.12735 -0.00000 0.00000 -0.00000 -0.00000 2.12735 A63 2.12710 -0.00000 0.00000 0.00000 0.00000 2.12710 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07340 0.00000 0.00000 -0.00000 -0.00000 2.07340 A66 2.00426 -0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 -0.00000 0.00000 0.00000 0.00000 2.12249 A68 2.15643 0.00000 0.00000 -0.00000 -0.00000 2.15643 A69 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A71 2.07382 0.00000 0.00000 -0.00000 -0.00000 2.07382 A72 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 0.00000 0.00000 -0.00000 -0.00000 2.10384 A75 2.09194 -0.00000 0.00000 0.00000 0.00000 2.09194 A76 2.10118 -0.00000 0.00000 -0.00000 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3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D124 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.266056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726699 2.571941 2 9 0 -3.562989 -1.071731 1.753727 3 9 0 -7.004180 -1.083841 -1.411520 4 8 0 -0.860875 0.258447 -1.269395 5 7 0 -2.103459 2.031834 0.710597 6 7 0 1.541899 -1.033026 0.241346 7 7 0 -1.798978 2.729508 -0.403069 8 7 0 -3.482919 3.731108 0.711427 9 7 0 8.620920 0.986176 -1.665608 10 6 0 -1.547674 -0.221119 -0.144931 11 6 0 -0.889165 -1.576755 0.259135 12 6 0 -1.407285 0.798724 1.007989 13 6 0 -3.027264 -0.455953 -0.471874 14 6 0 -0.801475 -2.524456 -0.938167 15 6 0 0.471844 -1.400751 0.874602 16 6 0 -3.961824 -0.867182 0.477988 17 6 0 -3.505980 -0.269874 -1.770083 18 6 0 2.641016 -0.979570 1.066899 19 6 0 -5.299323 -1.084675 0.194694 20 6 0 -4.839753 -0.476109 -2.105844 21 6 0 -3.110440 2.639866 1.357024 22 6 0 2.392180 -1.322856 2.372489 23 6 0 -5.716749 -0.880306 -1.111872 24 6 0 3.933580 -0.568409 0.501217 25 6 0 -2.655880 3.736682 -0.357972 26 6 0 5.117457 -0.612709 1.250853 27 6 0 3.990433 -0.117253 -0.824690 28 6 0 6.322811 -0.213592 0.698910 29 6 0 5.191553 0.283480 -1.386931 30 6 0 6.367430 0.238915 -0.627066 31 6 0 7.609993 0.650982 -1.200522 32 1 0 -1.538706 -2.019639 1.021257 33 1 0 -0.345903 1.022481 1.144178 34 1 0 -1.815379 0.405588 1.939306 35 1 0 -0.137765 -2.106968 -1.696575 36 1 0 -1.789391 -2.680572 -1.379117 37 1 0 -0.406946 -3.493537 -0.621799 38 1 0 -1.036876 1.216817 -1.329798 39 1 0 -2.794832 0.038117 -2.528390 40 1 0 -5.988626 -1.401965 0.967892 41 1 0 -5.200501 -0.328862 -3.117471 42 1 0 -3.527714 2.261415 2.279966 43 1 0 3.074638 -1.355119 3.209628 44 1 0 -2.674846 4.499372 -1.124189 45 1 0 5.104027 -0.969948 2.275526 46 1 0 3.073671 -0.085971 -1.403048 47 1 0 7.234561 -0.252405 1.285441 48 1 0 5.227042 0.633158 -2.413328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732540 4.675546 0.000000 4 O 4.610883 4.267325 6.289843 0.000000 5 N 5.067327 3.584754 6.182869 2.934159 0.000000 6 N 2.560374 5.324347 8.704597 3.118263 4.785624 7 N 5.929258 4.713059 6.530906 2.781493 1.348967 8 N 7.147324 4.915288 6.331659 4.781020 2.188708 9 N 9.349954 12.820860 15.763669 9.517931 11.034131 10 C 3.857812 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104544 6.358259 2.388550 3.834090 12 C 3.665457 2.949879 6.381481 2.403527 1.446949 13 C 5.007363 2.370545 4.134373 2.416537 2.905294 14 C 3.915886 4.121003 6.385372 2.803175 5.017307 15 C 1.749068 4.142582 7.824175 3.020894 4.294382 16 C 5.218506 1.352190 3.587912 3.733132 3.451365 17 C 6.245470 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242588 9.959078 4.387961 5.630769 19 C 6.522255 2.333582 2.342320 4.862854 4.493587 20 C 7.387961 4.108671 2.352906 4.131669 4.659337 21 C 5.947323 3.760069 6.057395 4.198783 1.342230 22 C 1.712244 5.992493 10.132494 5.132855 5.850351 23 C 7.481949 3.589845 1.337420 4.990099 4.985761 24 C 3.978312 7.617130 11.115702 5.177408 6.576545 25 C 7.068703 5.329442 6.576862 4.018813 2.086508 26 C 4.705983 8.707107 12.419511 6.546069 7.708898 27 C 4.969022 8.038249 11.052609 4.886113 6.641627 28 C 6.079708 9.978882 13.521092 7.463404 8.720327 29 C 6.287104 9.399060 12.272166 6.053621 7.789324 30 C 6.764804 10.295591 13.459755 7.256815 8.761271 31 C 8.190138 11.684641 14.718294 8.480238 9.995513 32 H 2.772008 2.352182 6.055206 3.300942 4.102425 33 H 3.282714 3.886761 7.436452 2.583463 2.072628 34 H 3.387929 2.295877 6.353746 3.350894 2.058493 35 H 4.374440 4.970760 6.948071 2.510091 5.175724 36 H 4.787459 3.943188 5.453863 3.084155 5.164525 37 H 3.825928 4.633452 7.067799 3.834425 5.931540 38 H 5.200576 4.596392 6.395969 0.976267 2.442348 39 H 6.451719 4.489805 4.497198 2.318146 3.865739 40 H 6.925031 2.571051 2.606560 5.835773 5.191502 41 H 8.343606 5.192482 2.594902 4.753175 5.460647 42 H 5.848567 3.374616 6.074836 4.870511 2.131696 43 H 2.448292 6.801327 11.091040 6.176853 6.673028 44 H 8.005507 6.333117 7.070923 4.614869 3.127565 45 H 4.438826 8.683305 12.657643 7.046664 7.962886 46 H 4.892590 7.414999 10.127136 3.951852 5.979571 47 H 6.782687 10.838712 14.515737 8.504366 9.630515 48 H 7.110080 9.876013 12.391710 6.205781 8.090207 6 7 8 9 10 6 N 0.000000 7 N 5.072809 0.000000 8 N 6.940226 2.254099 0.000000 9 N 7.604353 10.639900 12.636766 0.000000 10 C 3.217742 2.972540 4.483149 10.352310 0.000000 11 C 2.491190 4.450863 5.924993 10.035684 1.560337 12 C 3.555381 2.423311 3.604869 10.380181 1.545644 13 C 4.660359 3.414760 4.374848 11.797666 1.533370 14 C 3.017784 5.374522 7.003098 10.081430 2.547822 15 C 1.296631 4.883453 6.480953 8.863269 2.551358 16 C 5.511303 4.288397 4.629051 12.897882 2.575567 17 C 5.487196 3.711991 4.708108 12.192221 2.545281 18 C 1.375665 5.969222 7.734303 6.862216 4.425936 19 C 6.841575 5.211308 5.172823 14.195855 3.864704 20 C 6.822385 4.735160 5.242012 13.547021 3.840310 21 C 6.031511 2.196793 1.321494 12.226848 3.589338 22 C 2.312736 6.456871 7.925810 7.773998 4.803507 23 C 7.385289 5.374206 5.438708 14.469248 4.330207 24 C 2.450213 6.675044 8.575226 5.392867 5.530124 25 C 6.382056 1.323146 1.351902 11.680813 4.115543 26 C 3.739035 7.857668 9.650191 4.830780 6.820962 27 C 2.823189 6.465222 8.545205 4.833850 5.580636 28 C 4.872162 8.708596 10.569445 3.508802 7.915596 29 C 4.207666 7.471182 9.567430 3.511694 6.871271 30 C 5.065346 8.540694 10.536431 2.591367 7.943108 31 C 6.460389 9.668760 11.670280 1.162168 9.259465 32 H 3.327431 4.964962 6.078409 10.930333 2.143537 33 H 2.933259 2.723847 4.167110 9.396815 2.156988 34 H 4.027901 3.299636 3.917584 11.056618 2.192823 35 H 2.780317 5.274873 7.146444 9.288867 2.819906 36 H 4.054356 5.497430 6.953276 11.040910 2.762345 37 H 3.255324 6.380587 7.964584 10.132114 3.498197 38 H 3.765682 1.930767 4.058496 9.666384 1.931964 39 H 5.256046 3.571036 4.960651 11.487497 2.702495 40 H 7.574482 6.041669 5.717760 15.035869 4.728089 41 H 7.565544 5.319020 5.838998 13.959546 4.710706 42 H 6.380461 3.225883 2.149958 12.836786 3.995455 43 H 3.356148 7.313542 8.666734 7.746666 5.822782 44 H 7.088938 2.102279 2.147719 11.841875 4.951010 45 H 4.102514 8.277217 9.913727 5.632716 7.117899 46 H 2.438703 5.715731 7.875911 5.656006 4.791446 47 H 5.840027 9.661661 11.448243 3.487802 8.898011 48 H 4.837742 7.602682 9.758320 3.493152 7.195290 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074130 0.000000 15 C 1.504035 2.895964 3.866445 2.483986 0.000000 16 C 3.161111 3.095450 1.394543 3.839252 4.483236 17 C 3.559970 3.641992 1.396117 3.617951 4.908800 18 C 3.670325 4.422052 5.896728 4.272904 2.218035 19 C 4.437994 4.399613 2.449868 4.856643 5.819668 20 C 4.734099 4.806557 2.440365 4.676204 6.160444 21 C 4.890738 2.532265 3.596648 6.104871 5.421445 22 C 3.911260 4.560581 6.181609 4.754337 2.436683 23 C 5.066584 5.087675 2.796964 5.185877 6.520401 24 C 4.932974 5.536309 7.029431 5.321531 3.579920 25 C 5.633358 3.472238 4.210592 6.555707 6.139634 26 C 6.163797 6.680073 8.326394 6.593963 4.726975 27 C 5.207235 5.773481 7.034719 5.363757 4.112838 28 C 7.352837 7.802224 9.426207 7.666523 5.972775 29 C 6.568496 7.038877 8.302593 6.633422 5.497893 30 C 7.532608 7.964483 9.421635 7.689357 6.300909 31 C 8.906688 9.284969 10.719490 8.994722 7.711610 32 H 1.094934 2.821457 2.624949 2.153531 2.108754 33 H 2.799011 1.093227 3.462237 4.138172 2.571659 34 H 2.758719 1.090160 2.832791 4.230013 3.102876 35 H 2.161141 4.167661 3.546118 1.090867 2.735200 36 H 2.170873 4.236718 2.702656 1.093063 3.439531 37 H 2.163939 4.698978 4.014407 1.093096 2.718684 38 H 3.217231 2.403592 2.737853 3.769073 3.739956 39 H 3.742950 3.874246 2.127766 3.615116 4.931720 40 H 5.151446 5.082649 3.426008 5.639112 6.461143 41 H 5.616612 5.716587 3.426120 5.377865 7.018625 42 H 5.077130 2.872909 3.899636 6.379132 5.602050 43 H 4.946338 5.438188 7.182977 5.796189 3.496994 44 H 6.482404 4.455074 5.010484 7.271745 6.979131 45 H 6.352353 6.865277 8.598272 6.900672 4.858528 46 H 4.548555 5.164761 6.182668 4.602073 3.699438 47 H 8.294705 8.709958 10.413196 8.642021 6.871815 48 H 7.030914 7.466399 8.549209 6.963451 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630003 6.807180 0.000000 19 C 1.384363 2.782145 7.988790 0.000000 20 C 2.756789 1.390762 8.141356 2.423641 0.000000 21 C 3.714424 4.289736 6.801745 4.473748 4.969032 22 C 6.646062 7.284090 1.372708 7.997421 8.548292 23 C 2.368036 2.386079 8.637658 1.386769 1.385813 24 C 7.901089 7.784278 1.469617 9.252404 9.152959 25 C 4.857971 4.332345 7.233976 5.526184 5.056873 26 C 9.115668 9.143700 2.510216 10.480816 10.508668 27 C 8.093068 7.557332 2.478433 9.395457 8.929855 28 C 10.307750 10.134309 3.778591 11.665634 11.512532 29 C 9.412027 8.723536 3.757901 10.697283 10.085678 30 C 10.446918 9.952366 4.270877 11.770315 11.326915 31 C 11.791063 11.168582 5.700055 13.099983 12.533400 32 H 2.737662 3.837112 4.307425 3.962272 4.801891 33 H 4.133947 4.488784 3.596647 5.466076 5.744832 34 H 2.891819 4.132064 4.747548 4.171621 5.127130 35 H 4.570473 3.837341 4.077921 5.591392 4.993585 36 H 3.384773 2.985130 5.338999 4.164540 3.833079 37 H 4.554605 4.616770 4.296721 5.514039 5.563904 38 H 4.020754 2.915575 4.908682 5.078326 4.234397 39 H 3.349589 1.084259 6.596229 3.866306 2.150505 40 H 2.152655 3.865446 8.640540 1.083350 3.409542 41 H 3.840760 2.165719 8.911889 3.398743 1.084071 42 H 3.636440 4.776065 7.073100 4.322415 5.333931 43 H 7.563844 8.323450 2.218187 8.904279 9.574157 44 H 5.746580 4.884021 7.942170 6.309430 5.514152 45 H 9.242908 9.538829 2.743591 10.610028 10.877455 46 H 7.324396 6.592445 2.662020 8.582378 7.954144 47 H 11.242285 11.166725 4.655877 12.608753 12.543521 48 H 9.749153 8.803119 4.626057 10.979849 10.132392 21 22 23 24 25 21 C 0.000000 22 C 6.856614 0.000000 23 C 5.027912 8.836932 0.000000 24 C 7.787404 2.539048 9.789188 0.000000 25 C 2.085868 7.650964 5.590515 7.917891 0.000000 26 C 8.848096 3.031420 11.092074 1.401956 9.051535 27 C 7.923635 3.772246 9.741361 1.401714 7.697020 28 C 9.877326 4.413750 12.193214 2.423510 9.866031 29 C 9.055658 4.954799 10.973656 2.423491 8.635136 30 C 9.976533 5.219106 12.145579 2.801503 9.681266 31 C 11.199303 6.624802 13.414722 4.230702 10.752655 32 H 4.928902 4.214642 4.827460 5.685282 6.023752 33 H 3.209969 3.808734 6.128323 4.610673 3.867730 34 H 2.647307 4.569323 5.117021 6.005606 4.132810 35 H 6.379162 4.855176 5.742094 4.875788 6.502385 36 H 6.126883 5.779574 4.328571 6.383517 6.555508 37 H 6.988795 4.638182 5.938279 5.353290 7.576501 38 H 3.680184 5.649362 5.132897 5.589730 3.148863 39 H 4.686699 7.264706 3.374555 7.403912 4.290618 40 H 4.977125 8.498062 2.161358 9.968088 6.266642 41 H 5.762188 9.422128 2.143135 9.827702 5.533406 42 H 1.081279 6.921033 5.115355 8.175742 3.145668 43 H 7.592578 1.080552 9.807615 2.948252 8.455356 44 H 3.131122 8.473479 6.180150 8.485024 1.081269 45 H 9.019527 2.736431 11.338946 2.163181 9.450070 46 H 7.300097 4.031004 8.831038 2.144392 6.966535 47 H 10.741947 5.077026 13.186274 3.407542 10.790480 48 H 9.367820 5.896310 11.124339 3.407547 8.717615 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807105 6.131719 8.072743 7.510001 8.386002 33 H 5.703817 4.896861 6.796903 6.133193 6.987141 34 H 7.040959 6.451394 8.255429 7.757310 8.577436 35 H 6.207858 4.664887 7.145787 5.849081 6.997470 36 H 7.674461 6.346997 8.729949 7.584144 8.696133 37 H 6.505769 5.547739 7.602102 6.796652 7.734559 38 H 6.919735 5.225774 7.767028 6.298231 7.501591 39 H 8.792643 6.997611 9.675239 8.071275 9.359616 40 H 11.137686 10.219856 12.371583 11.549126 12.566165 41 H 11.208170 9.474962 12.139390 10.552939 11.846583 42 H 9.168350 8.474638 10.279019 9.663539 10.509768 43 H 2.925932 4.318184 4.261152 5.319275 5.301288 44 H 9.617389 8.113499 10.319571 8.928775 10.008066 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406262 2.156616 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302525 3.269921 0.000000 34 H 9.937624 2.607890 1.781051 0.000000 35 H 8.238939 3.058901 4.231625 4.727257 0.000000 36 H 9.973944 2.502293 4.707789 4.531776 1.776983 37 H 9.043410 2.480502 4.849414 4.872999 1.774873 38 H 8.666327 4.031618 2.575998 3.457051 3.462726 39 H 10.507103 4.290945 4.522607 4.588537 3.514728 40 H 13.922609 4.492900 6.144048 4.650471 6.467533 41 H 12.990133 5.778974 6.599614 6.129394 5.550847 42 H 11.779465 4.885481 3.598457 2.547986 6.810830 43 H 6.636513 5.149126 4.649642 5.350334 5.912330 44 H 10.981523 6.956382 4.760066 5.184858 7.099868 45 H 4.581505 6.841122 5.911976 7.062812 6.674337 46 H 4.600254 5.557909 4.405737 5.942707 3.805773 47 H 2.671529 8.953387 7.688221 9.097357 8.165967 48 H 2.673887 8.037976 6.623076 8.282083 6.066562 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969679 4.804738 0.000000 39 H 3.118175 4.670082 2.432358 0.000000 40 H 4.977636 6.169030 6.054521 4.949560 0.000000 41 H 4.493116 6.262724 4.787554 2.503784 4.296846 42 H 6.390140 7.160929 4.508421 5.347939 4.604126 43 H 6.817051 5.601259 6.642725 8.325661 9.336505 44 H 7.238827 8.323602 3.674287 4.678565 7.084046 45 H 7.987606 6.718171 7.449227 9.299772 11.177812 46 H 5.511978 4.933209 4.312681 5.976715 9.459303 47 H 9.717386 8.516757 8.798566 10.733985 13.276860 48 H 7.828201 7.209786 6.383679 8.044736 11.889726 41 42 43 44 45 41 H 0.000000 42 H 6.216115 0.000000 43 H 10.467250 7.585159 0.000000 44 H 5.802064 4.162224 9.279741 0.000000 45 H 11.648120 9.216760 2.267008 10.098632 0.000000 46 H 8.453412 7.915371 4.784091 7.358572 4.293678 47 H 13.191750 11.096618 4.714174 11.250869 2.456484 48 H 10.495473 10.065982 6.340641 8.890969 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off 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 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1736957319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= -0.000001 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2767. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2298 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2767. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3495 3070. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 -0.000000018 -0.000000958 -0.000000858 2 9 0.000000050 -0.000000844 -0.000000455 3 9 0.000000067 0.000000127 -0.000000216 4 8 -0.000000011 0.000000402 -0.000000031 5 7 -0.000000105 -0.000000564 0.000000856 6 7 0.000000262 0.000000136 -0.000000346 7 7 -0.000000060 0.000000086 0.000000991 8 7 -0.000000128 -0.000000394 0.000001262 9 7 -0.000000024 0.000001137 0.000000260 10 6 0.000000141 -0.000000095 0.000000152 11 6 0.000000031 0.000000006 -0.000000412 12 6 -0.000000066 -0.000000361 0.000000307 13 6 -0.000000019 0.000000027 -0.000000353 14 6 0.000000186 0.000000100 -0.000001024 15 6 0.000000078 -0.000000468 -0.000000246 16 6 -0.000000178 -0.000000566 0.000000176 17 6 -0.000000033 0.000000489 -0.000000054 18 6 -0.000000128 -0.000000387 -0.000000498 19 6 0.000000263 -0.000000349 -0.000000180 20 6 -0.000000208 0.000000462 0.000000027 21 6 -0.000000013 -0.000000808 0.000001185 22 6 0.000000286 -0.000000692 -0.000000449 23 6 0.000000084 0.000000152 -0.000000472 24 6 0.000000061 0.000000063 -0.000000201 25 6 -0.000000468 0.000000056 0.000001743 26 6 0.000000159 -0.000000218 -0.000000268 27 6 -0.000000076 0.000000646 -0.000000196 28 6 -0.000000074 0.000000021 0.000000057 29 6 -0.000000099 0.000000802 0.000000120 30 6 0.000000070 0.000000636 -0.000000094 31 6 -0.000000184 0.000000918 0.000000180 32 1 0.000000156 -0.000000421 -0.000000730 33 1 -0.000000063 -0.000000453 0.000000456 34 1 -0.000000027 -0.000000918 0.000000197 35 1 0.000000102 0.000000679 -0.000000763 36 1 0.000000119 0.000000442 -0.000000943 37 1 0.000000139 0.000000243 -0.000001262 38 1 -0.000000097 0.000000483 0.000000583 39 1 0.000000011 0.000000797 0.000000124 40 1 0.000000072 -0.000000735 -0.000000406 41 1 -0.000000039 0.000000884 -0.000000011 42 1 -0.000000174 -0.000001030 0.000001029 43 1 0.000000150 -0.000001010 -0.000000538 44 1 -0.000000245 0.000000213 0.000001793 45 1 0.000000072 -0.000000597 -0.000000434 46 1 0.000000018 0.000000699 -0.000000029 47 1 0.000000060 -0.000000076 -0.000000169 48 1 -0.000000102 0.000001241 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001793 RMS 0.000000518 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 0.000000053 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 20 96 DE= -1.86D-11 DEPred=-2.27D-11 R= 8.23D-01 Trust test= 8.23D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00136 0.00289 0.00297 0.00372 0.00549 Eigenvalues --- 0.00605 0.00954 0.01260 0.01503 0.01671 Eigenvalues --- 0.01819 0.01973 0.02019 0.02066 0.02081 Eigenvalues --- 0.02137 0.02144 0.02173 0.02176 0.02187 Eigenvalues --- 0.02205 0.02211 0.02217 0.02239 0.02249 Eigenvalues --- 0.02269 0.02276 0.02297 0.02445 0.02475 Eigenvalues --- 0.02517 0.02561 0.02870 0.03178 0.03905 Eigenvalues --- 0.04866 0.04941 0.05294 0.05584 0.05638 Eigenvalues --- 0.05721 0.05848 0.06044 0.06555 0.06608 Eigenvalues --- 0.07174 0.08335 0.08340 0.09415 0.12492 Eigenvalues --- 0.14691 0.15110 0.15444 0.15985 0.15991 Eigenvalues --- 0.15994 0.16000 0.16005 0.16006 0.16017 Eigenvalues --- 0.16044 0.16073 0.16198 0.16876 0.17415 Eigenvalues --- 0.17845 0.18865 0.20930 0.22034 0.22339 Eigenvalues --- 0.22694 0.23158 0.23298 0.24006 0.24213 Eigenvalues --- 0.24553 0.24768 0.24835 0.25002 0.25089 Eigenvalues --- 0.25515 0.25670 0.25850 0.26855 0.27686 Eigenvalues --- 0.28337 0.28803 0.29436 0.31152 0.31857 Eigenvalues --- 0.32249 0.33092 0.34062 0.34462 0.34508 Eigenvalues --- 0.34540 0.34639 0.34807 0.35225 0.35324 Eigenvalues --- 0.35406 0.35425 0.35479 0.35521 0.35563 Eigenvalues --- 0.35619 0.35743 0.35920 0.35964 0.36074 Eigenvalues --- 0.36360 0.41382 0.42140 0.42509 0.42573 Eigenvalues --- 0.43073 0.44661 0.45137 0.45605 0.46406 Eigenvalues --- 0.46745 0.47271 0.47564 0.47744 0.47841 Eigenvalues --- 0.48922 0.49461 0.50404 0.51661 0.52676 Eigenvalues --- 0.53715 0.53992 0.56429 0.57349 0.61753 Eigenvalues --- 0.64243 0.66924 1.26912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-3.34892119D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60692 0.39308 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 -0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 -0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 -0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 -0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 -0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 -0.00000 0.00000 2.49726 R14 2.55472 -0.00000 -0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 -0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 -0.00000 0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 -0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 -0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 -0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 -0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 0.00000 2.06559 R28 2.06565 -0.00000 -0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 -0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 -0.00000 0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 -0.00000 -0.00000 0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 -0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.262959D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726721 2.571939 2 9 0 -3.562986 -1.071724 1.753732 3 9 0 -7.004187 -1.083831 -1.411504 4 8 0 -0.860875 0.258428 -1.269405 5 7 0 -2.103444 2.031833 0.710581 6 7 0 1.541894 -1.033030 0.241348 7 7 0 -1.798961 2.729499 -0.403090 8 7 0 -3.482890 3.731119 0.711408 9 7 0 8.620906 0.986219 -1.665593 10 6 0 -1.547673 -0.221129 -0.144936 11 6 0 -0.889168 -1.576764 0.259137 12 6 0 -1.407277 0.798720 1.007979 13 6 0 -3.027265 -0.455958 -0.471873 14 6 0 -0.801482 -2.524473 -0.938160 15 6 0 0.471841 -1.400762 0.874603 16 6 0 -3.961824 -0.867179 0.477994 17 6 0 -3.505984 -0.269882 -1.770082 18 6 0 2.641013 -0.979578 1.066900 19 6 0 -5.299325 -1.084666 0.194705 20 6 0 -4.839759 -0.476112 -2.105838 21 6 0 -3.110417 2.639877 1.357010 22 6 0 2.392180 -1.322873 2.372487 23 6 0 -5.716754 -0.880300 -1.111861 24 6 0 3.933575 -0.568408 0.501219 25 6 0 -2.655855 3.736680 -0.357995 26 6 0 5.117456 -0.612734 1.250847 27 6 0 3.990421 -0.117217 -0.824676 28 6 0 6.322808 -0.213606 0.698907 29 6 0 5.191539 0.283526 -1.386914 30 6 0 6.367421 0.238937 -0.627058 31 6 0 7.609981 0.651015 -1.200510 32 1 0 -1.538711 -2.019642 1.021262 33 1 0 -0.345894 1.022472 1.144166 34 1 0 -1.815373 0.405590 1.939297 35 1 0 -0.137768 -2.106992 -1.696569 36 1 0 -1.789399 -2.680584 -1.379111 37 1 0 -0.406961 -3.493554 -0.621786 38 1 0 -1.036870 1.216799 -1.329810 39 1 0 -2.794837 0.038103 -2.528391 40 1 0 -5.988627 -1.401950 0.967906 41 1 0 -5.200511 -0.328868 -3.117464 42 1 0 -3.527690 2.261436 2.279956 43 1 0 3.074639 -1.355137 3.209626 44 1 0 -2.674817 4.499365 -1.124215 45 1 0 5.104031 -0.970003 2.275509 46 1 0 3.073655 -0.085918 -1.403028 47 1 0 7.234562 -0.252438 1.285430 48 1 0 5.227022 0.633231 -2.413302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732541 4.675546 0.000000 4 O 4.610891 4.267325 6.289843 0.000000 5 N 5.067339 3.584758 6.182870 2.934159 0.000000 6 N 2.560374 5.324341 8.704597 3.118259 4.785610 7 N 5.929269 4.713063 6.530908 2.781492 1.348967 8 N 7.147336 4.915298 6.331669 4.781021 2.188708 9 N 9.349953 12.820848 15.763667 9.517921 11.034093 10 C 3.857818 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104542 6.358261 2.388551 3.834090 12 C 3.665468 2.949880 6.381480 2.403528 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905296 14 C 3.915879 4.121003 6.385377 2.803174 5.017307 15 C 1.749067 4.142579 7.824175 3.020897 4.294380 16 C 5.218507 1.352190 3.587912 3.733132 3.451368 17 C 6.245474 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242582 9.959077 4.387961 5.630758 19 C 6.522255 2.333582 2.342320 4.862854 4.493589 20 C 7.387964 4.108671 2.352906 4.131669 4.659337 21 C 5.947335 3.760078 6.057401 4.198785 1.342230 22 C 1.712244 5.992490 10.132494 5.132861 5.850352 23 C 7.481951 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617122 11.115700 5.177405 6.576525 25 C 7.068714 5.329449 6.576869 4.018813 2.086508 26 C 4.705983 8.707103 12.419511 6.546070 7.708892 27 C 4.969022 8.038235 11.052606 4.886100 6.641583 28 C 6.079707 9.978875 13.521092 7.463403 8.720313 29 C 6.287104 9.399046 12.272163 6.053607 7.789277 30 C 6.764803 10.295580 13.459753 7.256807 8.761239 31 C 8.190137 11.684629 14.718291 8.480228 9.995477 32 H 2.772006 2.352180 6.055206 3.300942 4.102426 33 H 3.282725 3.886760 7.436452 2.583465 2.072628 34 H 3.387941 2.295875 6.353742 3.350894 2.058493 35 H 4.374433 4.970762 6.948081 2.510093 5.175725 36 H 4.787454 3.943190 5.453869 3.084151 5.164524 37 H 3.825918 4.633448 7.067801 3.834426 5.931539 38 H 5.200585 4.596394 6.395971 0.976267 2.442347 39 H 6.451724 4.489805 4.497199 2.318145 3.865738 40 H 6.925030 2.571052 2.606560 5.835774 5.191505 41 H 8.343609 5.192482 2.594902 4.753175 5.460646 42 H 5.848579 3.374627 6.074842 4.870514 2.131697 43 H 2.448293 6.801324 11.091040 6.176859 6.673030 44 H 8.005518 6.333124 7.070931 4.614869 3.127565 45 H 4.438825 8.683305 12.657644 7.046670 7.962896 46 H 4.892589 7.414982 10.127132 3.951830 5.979513 47 H 6.782687 10.838708 14.515738 8.504368 9.630510 48 H 7.110079 9.875996 12.391706 6.205762 8.090147 6 7 8 9 10 6 N 0.000000 7 N 5.072794 0.000000 8 N 6.940211 2.254099 0.000000 9 N 7.604354 10.639857 12.636711 0.000000 10 C 3.217736 2.972540 4.483151 10.352299 0.000000 11 C 2.491190 4.450862 5.924995 10.035685 1.560337 12 C 3.555368 2.423311 3.604869 10.380154 1.545644 13 C 4.660356 3.414762 4.374855 11.797658 1.533371 14 C 3.017790 5.374521 7.003102 10.081444 2.547822 15 C 1.296632 4.883451 6.480951 8.863269 2.551359 16 C 5.511300 4.288400 4.629061 12.897873 2.575567 17 C 5.487196 3.711992 4.708113 12.192217 2.545282 18 C 1.375665 5.969212 7.734289 6.862215 4.425933 19 C 6.841573 5.211311 5.172833 14.195848 3.864704 20 C 6.822385 4.735161 5.242018 13.547019 3.840310 21 C 6.031496 2.196793 1.321494 12.226801 3.589340 22 C 2.312736 6.456872 7.925809 7.773997 4.803509 23 C 7.385288 5.374208 5.438717 14.469244 4.330207 24 C 2.450213 6.675023 8.575200 5.392867 5.530117 25 C 6.382040 1.323146 1.351902 11.680761 4.115545 26 C 3.739034 7.857662 9.650181 4.830780 6.820961 27 C 2.823190 6.465173 8.545152 4.833850 5.580621 28 C 4.872161 8.708582 10.569424 3.508802 7.915593 29 C 4.207667 7.471130 9.567369 3.511694 6.871256 30 C 5.065346 8.540658 10.536386 2.591367 7.943098 31 C 6.460390 9.668720 11.670229 1.162168 9.259455 32 H 3.327431 4.964962 6.078412 10.930334 2.143536 33 H 2.933243 2.723847 4.167108 9.396785 2.156988 34 H 4.027891 3.299636 3.917584 11.056594 2.192822 35 H 2.780321 5.274874 7.146449 9.288880 2.819908 36 H 4.054360 5.497427 6.953281 11.040922 2.762343 37 H 3.255337 6.380586 7.964587 10.132141 3.498196 38 H 3.765673 1.930765 4.058496 9.666362 1.931964 39 H 5.256046 3.571035 4.960653 11.487494 2.702495 40 H 7.574480 6.041672 5.717771 15.035861 4.728089 41 H 7.565546 5.319020 5.839004 13.959546 4.710706 42 H 6.380448 3.225883 2.149958 12.836741 3.995459 43 H 3.356149 7.313545 8.666734 7.746663 5.822785 44 H 7.088922 2.102278 2.147719 11.841817 4.951011 45 H 4.102511 8.277227 9.913736 5.632717 7.117902 46 H 2.438706 5.715666 7.875842 5.656006 4.791425 47 H 5.840026 9.661656 11.448232 3.487802 8.898010 48 H 4.837743 7.602614 9.758242 3.493153 7.195270 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074132 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839254 4.483235 17 C 3.559972 3.641991 1.396117 3.617955 4.908802 18 C 3.670325 4.422044 5.896726 4.272907 2.218035 19 C 4.437994 4.399613 2.449868 4.856646 5.819667 20 C 4.734101 4.806556 2.440365 4.676209 6.160447 21 C 4.890740 2.532265 3.596654 6.104874 5.421443 22 C 3.911260 4.560583 6.181611 4.754336 2.436683 23 C 5.066586 5.087674 2.796963 5.185882 6.520401 24 C 4.932974 5.536294 7.029427 5.321538 3.579920 25 C 5.633358 3.472238 4.210597 6.555709 6.139632 26 C 6.163795 6.680070 8.326393 6.593961 4.726974 27 C 5.207237 5.773449 7.034709 5.363776 4.112839 28 C 7.352836 7.802215 9.426205 7.666525 5.972774 29 C 6.568497 7.038843 8.302582 6.633441 5.497893 30 C 7.532609 7.964460 9.421628 7.689368 6.300909 31 C 8.906689 9.284944 10.719482 8.994735 7.711610 32 H 1.094934 2.821457 2.624949 2.153531 2.108753 33 H 2.799009 1.093227 3.462237 4.138171 2.571656 34 H 2.758718 1.090160 2.832789 4.230012 3.102874 35 H 2.161141 4.167661 3.546123 1.090867 2.735199 36 H 2.170873 4.236717 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769073 3.739956 39 H 3.742951 3.874245 2.127765 3.615120 4.931723 40 H 5.151446 5.082649 3.426008 5.639115 6.461142 41 H 5.616614 5.716586 3.426120 5.377871 7.018627 42 H 5.077134 2.872911 3.899643 6.379138 5.602049 43 H 4.946339 5.438191 7.182979 5.796188 3.496994 44 H 6.482404 4.455074 5.010489 7.271747 6.979128 45 H 6.352350 6.865286 8.598275 6.900662 4.858526 46 H 4.548559 5.164716 6.182654 4.602102 3.699440 47 H 8.294704 8.709954 10.413196 8.642020 6.871814 48 H 7.030917 7.466357 8.549195 6.963476 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630000 6.807180 0.000000 19 C 1.384363 2.782145 7.988787 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714432 4.289740 6.801733 4.473756 4.969037 22 C 6.646061 7.284093 1.372708 7.997419 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901084 7.784277 1.469617 9.252400 9.152959 25 C 4.857978 4.332349 7.233963 5.526191 5.056878 26 C 9.115666 9.143701 2.510216 10.480814 10.508669 27 C 8.093058 7.557327 2.478433 9.395449 8.929852 28 C 10.307746 10.134310 3.778591 11.665631 11.512533 29 C 9.412016 8.723530 3.757900 10.697274 10.085675 30 C 10.446910 9.952363 4.270877 11.770308 11.326913 31 C 11.791054 11.168578 5.700055 13.099976 12.533398 32 H 2.737661 3.837111 4.307424 3.962271 4.801891 33 H 4.133946 4.488784 3.596636 5.466075 5.744832 34 H 2.891816 4.132060 4.747541 4.171617 5.127127 35 H 4.570477 3.837350 4.077921 5.591398 4.993595 36 H 3.384776 2.985132 5.339001 4.164544 3.833084 37 H 4.554604 4.616773 4.296728 5.514039 5.563908 38 H 4.020756 2.915576 4.908677 5.078328 4.234399 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640537 1.083350 3.409542 41 H 3.840761 2.165719 8.911892 3.398744 1.084071 42 H 3.636450 4.776070 7.073088 4.322425 5.333936 43 H 7.563843 8.323453 2.218187 8.904278 9.574160 44 H 5.746587 4.884025 7.942157 6.309437 5.514158 45 H 9.242908 9.538833 2.743590 10.610028 10.877458 46 H 7.324382 6.592437 2.662020 8.582368 7.954138 47 H 11.242283 11.166727 4.655877 12.608751 12.543523 48 H 9.749139 8.803110 4.626057 10.979838 10.132387 21 22 23 24 25 21 C 0.000000 22 C 6.856614 0.000000 23 C 5.027919 8.836932 0.000000 24 C 7.787380 2.539047 9.789186 0.000000 25 C 2.085868 7.650964 5.590521 7.917867 0.000000 26 C 8.848087 3.031420 11.092074 1.401956 9.051526 27 C 7.923587 3.772245 9.741356 1.401714 7.696967 28 C 9.877308 4.413749 12.193213 2.423510 9.866012 29 C 9.055605 4.954798 10.973650 2.423491 8.635076 30 C 9.976495 5.219105 12.145576 2.801503 9.681224 31 C 11.199259 6.624801 13.414718 4.230701 10.752606 32 H 4.928905 4.214641 4.827459 5.685283 6.023753 33 H 3.209967 3.808735 6.128323 4.610654 3.867729 34 H 2.647307 4.569325 5.117017 6.005593 4.132810 35 H 6.379166 4.855172 5.742103 4.875792 6.502388 36 H 6.126888 5.779573 4.328576 6.383522 6.555509 37 H 6.988797 4.638181 5.938281 5.353305 7.576503 38 H 3.680184 5.649365 5.132899 5.589719 3.148863 39 H 4.686701 7.264710 3.374555 7.403912 4.290619 40 H 4.977134 8.498060 2.161358 9.968083 6.266650 41 H 5.762192 9.422131 2.143135 9.827704 5.533410 42 H 1.081279 6.921032 5.115362 8.175720 3.145668 43 H 7.592578 1.080552 9.807615 2.948251 8.455358 44 H 3.131122 8.473479 6.180157 8.484999 1.081269 45 H 9.019536 2.736432 11.338947 2.163181 9.450081 46 H 7.300035 4.031003 8.831032 2.144392 6.966465 47 H 10.741937 5.077026 13.186274 3.407542 10.790471 48 H 9.367752 5.896309 11.124332 3.407547 8.717536 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807104 6.131721 8.072742 7.510004 8.386004 33 H 5.703812 4.896821 6.796892 6.133153 6.987114 34 H 7.040956 6.451366 8.255420 7.757280 8.577416 35 H 6.207854 4.664906 7.145787 5.849100 6.997479 36 H 7.674459 6.347012 8.729951 7.584161 8.696142 37 H 6.505771 5.547773 7.602110 6.796687 7.734582 38 H 6.919733 5.225745 7.767021 6.298201 7.501573 39 H 8.792645 6.997606 9.675240 8.071270 9.359614 40 H 11.137684 10.219848 12.371579 11.549117 12.566158 41 H 11.208173 9.474961 12.139393 10.552939 11.846584 42 H 9.168341 8.474593 10.279002 9.663489 10.509731 43 H 2.925933 4.318182 4.261151 5.319273 5.301285 44 H 9.617380 8.113443 10.319551 8.928710 10.008021 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302495 3.269919 0.000000 34 H 9.937601 2.607888 1.781051 0.000000 35 H 8.238950 3.058901 4.231623 4.727256 0.000000 36 H 9.973955 2.502294 4.707786 4.531774 1.776983 37 H 9.043436 2.480500 4.849413 4.872997 1.774874 38 H 8.666306 4.031617 2.575999 3.457050 3.462728 39 H 10.507101 4.290944 4.522608 4.588533 3.514737 40 H 13.922601 4.492899 6.144048 4.650468 6.467539 41 H 12.990134 5.778975 6.599614 6.129390 5.550859 42 H 11.779423 4.885486 3.598455 2.547988 6.810836 43 H 6.636511 5.149126 4.649645 5.350337 5.912325 44 H 10.981470 6.956383 4.760066 5.184858 7.099871 45 H 4.581505 6.841118 5.911986 7.062821 6.674324 46 H 4.600254 5.557913 4.405683 5.942669 3.805804 47 H 2.671529 8.953386 7.688217 9.097355 8.165963 48 H 2.673887 8.037980 6.623027 8.282045 6.066589 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969676 4.804739 0.000000 39 H 3.118174 4.670085 2.432359 0.000000 40 H 4.977641 6.169030 6.054523 4.949560 0.000000 41 H 4.493120 6.262728 4.787556 2.503785 4.296846 42 H 6.390148 7.160933 4.508422 5.347942 4.604137 43 H 6.817050 5.601257 6.642729 8.325665 9.336503 44 H 7.238827 8.323603 3.674286 4.678566 7.084055 45 H 7.987597 6.718159 7.449234 9.299777 11.177811 46 H 5.512001 4.933256 4.312638 5.976707 9.459293 47 H 9.717384 8.516759 8.798564 10.733988 13.276857 48 H 7.828224 7.209830 6.383639 8.044728 11.889715 41 42 43 44 45 41 H 0.000000 42 H 6.216119 0.000000 43 H 10.467253 7.585159 0.000000 44 H 5.802069 4.162224 9.279743 0.000000 45 H 11.648124 9.216769 2.267011 10.098643 0.000000 46 H 8.453409 7.915314 4.784088 7.358498 4.293677 47 H 13.191754 11.096609 4.714174 11.250859 2.456485 48 H 10.495471 10.065919 6.340638 8.890883 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757728 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740158652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 982. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 368 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 982. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1473 492. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000146 -0.000000938 -0.000000607 2 9 0.000000090 -0.000000888 -0.000000274 3 9 0.000000025 0.000000123 -0.000000264 4 8 -0.000000030 0.000000424 0.000000161 5 7 -0.000000215 -0.000000358 0.000000942 6 7 0.000000072 -0.000000001 -0.000000410 7 7 -0.000000104 0.000000049 0.000001048 8 7 -0.000000229 -0.000000587 0.000001616 9 7 -0.000000108 0.000001118 0.000000281 10 6 -0.000000033 -0.000000036 -0.000000044 11 6 0.000000064 -0.000000170 -0.000000581 12 6 -0.000000019 -0.000000497 0.000000371 13 6 -0.000000007 -0.000000002 -0.000000098 14 6 0.000000124 0.000000315 -0.000000922 15 6 0.000000095 -0.000000300 -0.000000498 16 6 0.000000064 -0.000000394 -0.000000321 17 6 0.000000013 0.000000463 0.000000047 18 6 0.000000047 -0.000000263 -0.000000400 19 6 0.000000066 -0.000000394 -0.000000269 20 6 0.000000009 0.000000523 -0.000000072 21 6 -0.000000152 -0.000000677 0.000001086 22 6 0.000000098 -0.000000773 -0.000000463 23 6 0.000000021 0.000000079 -0.000000189 24 6 0.000000063 0.000000042 -0.000000231 25 6 -0.000000216 0.000000003 0.000001469 26 6 0.000000049 -0.000000176 -0.000000259 27 6 -0.000000018 0.000000538 -0.000000087 28 6 0.000000011 0.000000104 -0.000000129 29 6 -0.000000041 0.000000819 0.000000052 30 6 -0.000000044 0.000000604 0.000000019 31 6 -0.000000021 0.000000920 0.000000145 32 1 0.000000132 -0.000000484 -0.000000700 33 1 -0.000000035 -0.000000459 0.000000434 34 1 0.000000009 -0.000000843 0.000000217 35 1 0.000000085 0.000000631 -0.000000756 36 1 0.000000141 0.000000420 -0.000000947 37 1 0.000000189 0.000000209 -0.000001285 38 1 -0.000000103 0.000000439 0.000000523 39 1 -0.000000060 0.000000798 0.000000101 40 1 0.000000089 -0.000000725 -0.000000402 41 1 -0.000000045 0.000000882 -0.000000010 42 1 -0.000000074 -0.000001062 0.000000903 43 1 0.000000123 -0.000001048 -0.000000533 44 1 -0.000000285 0.000000285 0.000001778 45 1 0.000000086 -0.000000561 -0.000000417 46 1 -0.000000028 0.000000700 -0.000000048 47 1 0.000000035 -0.000000062 -0.000000168 48 1 -0.000000081 0.000001209 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001778 RMS 0.000000507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000022 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 20 97 DE= -3.41D-11 DEPred=-1.26D-11 R= 2.70D+00 Trust test= 2.70D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00186 0.00231 0.00303 0.00384 0.00551 Eigenvalues --- 0.00585 0.00958 0.01259 0.01502 0.01679 Eigenvalues --- 0.01819 0.01960 0.02021 0.02065 0.02081 Eigenvalues --- 0.02137 0.02144 0.02175 0.02176 0.02187 Eigenvalues --- 0.02206 0.02211 0.02218 0.02239 0.02250 Eigenvalues --- 0.02269 0.02276 0.02298 0.02445 0.02474 Eigenvalues --- 0.02517 0.02564 0.02868 0.03180 0.03905 Eigenvalues --- 0.04874 0.04943 0.05341 0.05588 0.05639 Eigenvalues --- 0.05721 0.05861 0.06039 0.06554 0.06621 Eigenvalues --- 0.07198 0.08285 0.08348 0.09408 0.12517 Eigenvalues --- 0.14593 0.15065 0.15335 0.15983 0.15987 Eigenvalues --- 0.15993 0.16000 0.16005 0.16006 0.16016 Eigenvalues --- 0.16034 0.16067 0.16192 0.16855 0.17327 Eigenvalues --- 0.17852 0.18853 0.21057 0.22030 0.22297 Eigenvalues --- 0.22694 0.23083 0.23281 0.24013 0.24226 Eigenvalues --- 0.24516 0.24769 0.24804 0.25001 0.25091 Eigenvalues --- 0.25401 0.25674 0.25849 0.26836 0.27700 Eigenvalues --- 0.28337 0.28810 0.29451 0.31071 0.31912 Eigenvalues --- 0.32205 0.33068 0.33965 0.34451 0.34511 Eigenvalues --- 0.34523 0.34603 0.34811 0.35234 0.35324 Eigenvalues --- 0.35405 0.35424 0.35475 0.35512 0.35566 Eigenvalues --- 0.35615 0.35745 0.35923 0.35990 0.36071 Eigenvalues --- 0.36368 0.41262 0.42095 0.42438 0.42557 Eigenvalues --- 0.43100 0.44402 0.45202 0.45596 0.46347 Eigenvalues --- 0.46711 0.46874 0.47530 0.47745 0.47808 Eigenvalues --- 0.48875 0.49450 0.50161 0.51672 0.52660 Eigenvalues --- 0.53727 0.54016 0.56401 0.57321 0.61767 Eigenvalues --- 0.64201 0.66975 1.26893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.00258994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85947930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 0.00000 0.00000 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2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 -0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 0.00000 0.00000 1.92864 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 -0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92267 0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A59 2.25213 -0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 A61 2.08619 0.00000 0.00000 -0.00000 -0.00000 2.08619 A62 2.12735 -0.00000 0.00000 -0.00000 -0.00000 2.12735 A63 2.12710 0.00000 0.00000 0.00000 0.00000 2.12710 A64 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07340 0.00000 0.00000 -0.00000 -0.00000 2.07340 A66 2.00426 -0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A68 2.15643 0.00000 0.00000 -0.00000 -0.00000 2.15643 A69 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A71 2.07382 0.00000 0.00000 -0.00000 -0.00000 2.07382 A72 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 0.00000 0.00000 -0.00000 -0.00000 2.10384 A75 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A76 2.10118 -0.00000 0.00000 -0.00000 -0.00000 2.10118 A77 2.09006 -0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 -0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 -0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D2 3.12694 0.00000 0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 0.00000 0.00000 0.00000 0.00000 3.13229 D5 -2.79238 0.00000 0.00000 -0.00000 -0.00000 -2.79238 D6 -0.71241 -0.00000 0.00000 -0.00000 -0.00000 -0.71241 D7 1.41114 -0.00000 0.00000 -0.00000 -0.00000 1.41114 D8 3.10118 -0.00000 0.00000 -0.00000 -0.00000 3.10117 D9 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00208 D10 -0.99656 -0.00000 0.00000 -0.00000 -0.00000 -0.99656 D11 1.08635 0.00000 0.00000 -0.00000 -0.00000 1.08634 D12 -3.13353 -0.00000 0.00000 -0.00000 -0.00000 -3.13353 D13 2.09242 -0.00000 0.00000 -0.00001 -0.00001 2.09241 D14 -2.10787 0.00000 0.00000 -0.00001 -0.00001 -2.10787 D15 -0.04456 -0.00000 0.00000 -0.00001 -0.00001 -0.04457 D16 -0.00742 0.00000 0.00000 -0.00000 -0.00000 -0.00742 D17 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D18 -3.10075 0.00000 0.00000 0.00000 0.00000 -3.10075 D19 0.04737 -0.00000 0.00000 0.00000 0.00000 0.04737 D20 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D21 -3.12564 -0.00000 0.00000 0.00000 0.00000 -3.12563 D22 0.00253 -0.00000 0.00000 0.00000 0.00000 0.00253 D23 -3.13361 -0.00000 0.00000 -0.00000 -0.00000 -3.13361 D24 0.00391 -0.00000 0.00000 -0.00000 -0.00000 0.00391 D25 3.14007 0.00000 0.00000 -0.00000 -0.00000 3.14007 D26 0.00908 -0.00000 0.00000 0.00000 0.00000 0.00908 D27 -3.13935 -0.00000 0.00000 0.00000 0.00000 -3.13935 D28 -0.00819 0.00000 0.00000 -0.00000 -0.00000 -0.00819 D29 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D30 -0.90346 -0.00000 0.00000 -0.00000 -0.00000 -0.90346 D31 1.25887 -0.00000 0.00000 -0.00000 -0.00000 1.25886 D32 -2.97453 -0.00000 0.00000 -0.00000 -0.00000 -2.97454 D33 -2.97404 -0.00000 0.00000 -0.00000 -0.00000 -2.97405 D34 -0.81172 -0.00000 0.00000 -0.00000 -0.00000 -0.81172 D35 1.23807 -0.00000 0.00000 -0.00000 -0.00000 1.23806 D36 1.19296 -0.00000 0.00000 -0.00000 -0.00000 1.19296 D37 -2.92790 0.00000 0.00000 -0.00000 -0.00000 -2.92790 D38 -0.87812 -0.00000 0.00000 -0.00000 -0.00000 -0.87812 D39 1.17325 0.00000 0.00000 0.00000 0.00000 1.17325 D40 -0.91099 -0.00000 0.00000 0.00000 0.00000 -0.91099 D41 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D42 -3.05882 0.00000 0.00000 0.00000 0.00000 -3.05882 D43 1.14012 0.00000 0.00000 0.00000 0.00000 1.14012 D44 -0.96048 0.00000 0.00000 0.00000 0.00000 -0.96048 D45 -0.95436 0.00000 0.00000 0.00000 0.00000 -0.95436 D46 -3.03860 -0.00000 0.00000 0.00000 0.00000 -3.03860 D47 1.14398 0.00000 0.00000 0.00000 0.00000 1.14398 D48 -3.08297 -0.00000 0.00000 -0.00000 -0.00000 -3.08297 D49 0.06581 -0.00000 0.00000 0.00000 0.00000 0.06581 D50 1.14054 -0.00000 0.00000 0.00000 0.00000 1.14054 D51 -1.99387 -0.00000 0.00000 0.00000 0.00000 -1.99387 D52 -0.97178 0.00000 0.00000 -0.00000 -0.00000 -0.97178 D53 2.17700 0.00000 0.00000 0.00000 0.00000 2.17700 D54 1.12403 -0.00000 0.00000 -0.00000 -0.00000 1.12402 D55 -0.97686 -0.00000 0.00000 -0.00000 -0.00000 -0.97687 D56 -3.06856 -0.00000 0.00000 -0.00001 -0.00001 -3.06857 D57 -1.06571 0.00000 0.00000 -0.00000 -0.00000 -1.06571 D58 3.11659 0.00000 0.00000 -0.00000 -0.00000 3.11658 D59 1.02489 0.00000 0.00000 -0.00000 -0.00000 1.02488 D60 -3.11801 -0.00000 0.00000 -0.00000 -0.00000 -3.11802 D61 1.06429 -0.00000 0.00000 -0.00000 -0.00000 1.06428 D62 -1.02742 -0.00000 0.00000 -0.00000 -0.00000 -1.02742 D63 1.93176 -0.00000 0.00000 -0.00002 -0.00002 1.93174 D64 -1.23352 -0.00000 0.00000 -0.00002 -0.00002 -1.23354 D65 -2.17803 -0.00000 0.00000 -0.00002 -0.00002 -2.17805 D66 0.93988 -0.00000 0.00000 -0.00002 -0.00002 0.93986 D67 -0.10688 -0.00000 0.00000 -0.00002 -0.00002 -0.10690 D68 3.01103 -0.00000 0.00000 -0.00002 -0.00002 3.01101 D69 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00175 D70 -3.13958 0.00000 0.00000 0.00000 0.00000 -3.13958 D71 3.13644 0.00000 0.00000 -0.00000 -0.00000 3.13644 D72 -0.00489 0.00000 0.00000 0.00000 0.00000 -0.00489 D73 3.13869 0.00000 0.00000 -0.00000 -0.00000 3.13869 D74 0.00604 -0.00000 0.00000 -0.00000 -0.00000 0.00604 D75 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12884 -0.00000 0.00000 0.00000 0.00000 -3.12884 D77 -3.13908 -0.00000 0.00000 0.00000 0.00000 -3.13908 D78 0.00275 -0.00000 0.00000 0.00000 0.00000 0.00275 D79 0.00225 -0.00000 0.00000 0.00000 0.00000 0.00225 D80 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 D81 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D82 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D83 3.13218 0.00000 0.00000 -0.00000 -0.00000 3.13218 D84 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D85 0.00233 0.00000 0.00000 -0.00000 -0.00000 0.00233 D86 -3.13412 -0.00000 0.00000 -0.00001 -0.00001 -3.13413 D87 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D88 0.00153 0.00000 0.00000 -0.00000 -0.00000 0.00153 D89 -3.03441 -0.00000 0.00000 -0.00003 -0.00003 -3.03444 D90 0.10806 -0.00000 0.00000 -0.00003 -0.00003 0.10803 D91 0.11336 -0.00000 0.00000 -0.00004 -0.00004 0.11332 D92 -3.02736 -0.00000 0.00000 -0.00004 -0.00004 -3.02740 D93 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 0.00168 0.00000 0.00000 -0.00000 -0.00000 0.00168 D95 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D96 -3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14015 D97 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D98 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D100 3.13837 0.00000 0.00000 -0.00000 -0.00000 3.13837 D101 -3.13561 -0.00000 0.00000 -0.00000 -0.00000 -3.13562 D102 0.01473 -0.00000 0.00000 -0.00001 -0.00001 0.01473 D103 0.00511 0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13048 -0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14036 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00190 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D124 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-7.823879D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726693 2.571941 2 9 0 -3.562989 -1.071738 1.753724 3 9 0 -7.004178 -1.083844 -1.411526 4 8 0 -0.860875 0.258454 -1.269392 5 7 0 -2.103465 2.031834 0.710603 6 7 0 1.541900 -1.033023 0.241346 7 7 0 -1.798983 2.729512 -0.403061 8 7 0 -3.482929 3.731105 0.711434 9 7 0 8.620925 0.986160 -1.665614 10 6 0 -1.547675 -0.221117 -0.144929 11 6 0 -0.889163 -1.576752 0.259134 12 6 0 -1.407289 0.798725 1.007993 13 6 0 -3.027264 -0.455951 -0.471874 14 6 0 -0.801473 -2.524451 -0.938170 15 6 0 0.471845 -1.400747 0.874602 16 6 0 -3.961823 -0.867186 0.477986 17 6 0 -3.505979 -0.269869 -1.770083 18 6 0 2.641017 -0.979567 1.066899 19 6 0 -5.299322 -1.084680 0.194690 20 6 0 -4.839751 -0.476105 -2.105846 21 6 0 -3.110449 2.639862 1.357030 22 6 0 2.392181 -1.322850 2.372489 23 6 0 -5.716748 -0.880307 -1.111876 24 6 0 3.933582 -0.568408 0.501216 25 6 0 -2.655887 3.736683 -0.357963 26 6 0 5.117456 -0.612694 1.250857 27 6 0 3.990439 -0.117270 -0.824697 28 6 0 6.322811 -0.213582 0.698913 29 6 0 5.191560 0.283458 -1.386939 30 6 0 6.367434 0.238907 -0.627070 31 6 0 7.609998 0.650969 -1.200527 32 1 0 -1.538704 -2.019639 1.021256 33 1 0 -0.345908 1.022483 1.144184 34 1 0 -1.815383 0.405586 1.939309 35 1 0 -0.137764 -2.106960 -1.696578 36 1 0 -1.789389 -2.680568 -1.379119 37 1 0 -0.406942 -3.493531 -0.621804 38 1 0 -1.036876 1.216824 -1.329792 39 1 0 -2.794831 0.038126 -2.528388 40 1 0 -5.988625 -1.401974 0.967887 41 1 0 -5.200500 -0.328856 -3.117472 42 1 0 -3.527724 2.261408 2.279970 43 1 0 3.074638 -1.355114 3.209629 44 1 0 -2.674853 4.499375 -1.124178 45 1 0 5.104024 -0.969917 2.275535 46 1 0 3.073678 -0.085999 -1.403059 47 1 0 7.234559 -0.252383 1.285448 48 1 0 5.227051 0.633122 -2.413341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732540 4.675546 0.000000 4 O 4.610880 4.267325 6.289843 0.000000 5 N 5.067323 3.584755 6.182868 2.934159 0.000000 6 N 2.560374 5.324348 8.704597 3.118264 4.785629 7 N 5.929254 4.713060 6.530906 2.781493 1.348967 8 N 7.147321 4.915290 6.331657 4.781019 2.188708 9 N 9.349954 12.820865 15.763670 9.517934 11.034146 10 C 3.857810 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358260 2.388550 3.834090 12 C 3.665453 2.949879 6.381481 2.403527 1.446949 13 C 5.007362 2.370544 4.134373 2.416537 2.905294 14 C 3.915887 4.121000 6.385371 2.803175 5.017307 15 C 1.749068 4.142582 7.824175 3.020893 4.294383 16 C 5.218505 1.352190 3.587912 3.733132 3.451365 17 C 6.245469 3.614341 3.609503 2.743427 3.663152 18 C 2.536987 6.242589 9.959079 4.387961 5.630773 19 C 6.522255 2.333582 2.342320 4.862855 4.493587 20 C 7.387960 4.108671 2.352906 4.131669 4.659335 21 C 5.947320 3.760070 6.057393 4.198783 1.342230 22 C 1.712244 5.992493 10.132494 5.132854 5.850351 23 C 7.481949 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617132 11.115703 5.177410 6.576553 25 C 7.068699 5.329444 6.576861 4.018813 2.086508 26 C 4.705983 8.707108 12.419512 6.546067 7.708898 27 C 4.969022 8.038255 11.052612 4.886120 6.641646 28 C 6.079708 9.978883 13.521093 7.463404 8.720331 29 C 6.287105 9.399066 12.272169 6.053628 7.789344 30 C 6.764804 10.295595 13.459756 7.256818 8.761284 31 C 8.190138 11.684646 14.718295 8.480241 9.995527 32 H 2.772008 2.352181 6.055207 3.300943 4.102425 33 H 3.282709 3.886761 7.436452 2.583463 2.072628 34 H 3.387926 2.295877 6.353745 3.350894 2.058493 35 H 4.374442 4.970758 6.948068 2.510091 5.175724 36 H 4.787460 3.943184 5.453861 3.084157 5.164525 37 H 3.825931 4.633450 7.067798 3.834425 5.931540 38 H 5.200572 4.596393 6.395970 0.976267 2.442348 39 H 6.451719 4.489805 4.497198 2.318147 3.865737 40 H 6.925030 2.571051 2.606561 5.835773 5.191502 41 H 8.343606 5.192482 2.594902 4.753175 5.460645 42 H 5.848565 3.374617 6.074832 4.870511 2.131696 43 H 2.448292 6.801328 11.091041 6.176851 6.673028 44 H 8.005503 6.333119 7.070923 4.614870 3.127565 45 H 4.438826 8.683304 12.657643 7.046660 7.962878 46 H 4.892590 7.415006 10.127139 3.951864 5.979599 47 H 6.782687 10.838712 14.515737 8.504365 9.630514 48 H 7.110080 9.876020 12.391713 6.205791 8.090234 6 7 8 9 10 6 N 0.000000 7 N 5.072813 0.000000 8 N 6.940231 2.254099 0.000000 9 N 7.604353 10.639915 12.636786 0.000000 10 C 3.217744 2.972540 4.483149 10.352315 0.000000 11 C 2.491190 4.450863 5.924993 10.035684 1.560337 12 C 3.555386 2.423311 3.604869 10.380192 1.545644 13 C 4.660360 3.414760 4.374847 11.797669 1.533370 14 C 3.017782 5.374522 7.003098 10.081426 2.547822 15 C 1.296631 4.883453 6.480954 8.863268 2.551358 16 C 5.511304 4.288398 4.629051 12.897886 2.575566 17 C 5.487197 3.711990 4.708105 12.192224 2.545281 18 C 1.375665 5.969225 7.734307 6.862216 4.425937 19 C 6.841576 5.211309 5.172822 14.195858 3.864704 20 C 6.822385 4.735159 5.242008 13.547023 3.840310 21 C 6.031516 2.196793 1.321494 12.226865 3.589337 22 C 2.312736 6.456870 7.925811 7.773999 4.803506 23 C 7.385290 5.374206 5.438706 14.469250 4.330206 24 C 2.450213 6.675050 8.575234 5.392867 5.530126 25 C 6.382060 1.323146 1.351902 11.680831 4.115544 26 C 3.739036 7.857666 9.650191 4.830780 6.820962 27 C 2.823188 6.465241 8.545228 4.833850 5.580643 28 C 4.872162 8.708598 10.569449 3.508803 7.915597 29 C 4.207665 7.471203 9.567455 3.511694 6.871278 30 C 5.065346 8.540706 10.536446 2.591367 7.943112 31 C 6.460389 9.668774 11.670298 1.162167 9.259470 32 H 3.327430 4.964963 6.078409 10.930332 2.143537 33 H 2.933265 2.723846 4.167110 9.396828 2.156988 34 H 4.027906 3.299636 3.917584 11.056630 2.192823 35 H 2.780317 5.274874 7.146443 9.288864 2.819905 36 H 4.054355 5.497431 6.953276 11.040906 2.762345 37 H 3.255321 6.380587 7.964583 10.132105 3.498197 38 H 3.765684 1.930767 4.058496 9.666390 1.931965 39 H 5.256047 3.571035 4.960647 11.487499 2.702496 40 H 7.574483 6.041670 5.717760 15.035872 4.728088 41 H 7.565545 5.319019 5.838994 13.959546 4.710706 42 H 6.380467 3.225883 2.149958 12.836805 3.995455 43 H 3.356148 7.313541 8.666735 7.746667 5.822782 44 H 7.088942 2.102279 2.147719 11.841893 4.951010 45 H 4.102515 8.277207 9.913717 5.632716 7.117896 46 H 2.438702 5.715761 7.875942 5.656006 4.791456 47 H 5.840027 9.661658 11.448241 3.487802 8.898011 48 H 4.837741 7.602712 9.758354 3.493152 7.195299 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074129 0.000000 15 C 1.504035 2.895965 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839250 4.483236 17 C 3.559971 3.641991 1.396117 3.617951 4.908801 18 C 3.670326 4.422056 5.896729 4.272904 2.218035 19 C 4.437994 4.399613 2.449868 4.856641 5.819669 20 C 4.734100 4.806556 2.440365 4.676203 6.160445 21 C 4.890738 2.532265 3.596647 6.104870 5.421446 22 C 3.911260 4.560581 6.181609 4.754338 2.436683 23 C 5.066585 5.087674 2.796963 5.185876 6.520401 24 C 4.932974 5.536315 7.029433 5.321530 3.579920 25 C 5.633358 3.472238 4.210592 6.555707 6.139634 26 C 6.163797 6.680074 8.326394 6.593965 4.726976 27 C 5.207235 5.773497 7.034724 5.363750 4.112837 28 C 7.352837 7.802227 9.426208 7.666524 5.972775 29 C 6.568495 7.038892 8.302598 6.633414 5.497892 30 C 7.532608 7.964493 9.421638 7.689354 6.300909 31 C 8.906688 9.284980 10.719493 8.994718 7.711610 32 H 1.094934 2.821457 2.624950 2.153531 2.108754 33 H 2.799011 1.093227 3.462236 4.138173 2.571661 34 H 2.758720 1.090160 2.832791 4.230013 3.102878 35 H 2.161141 4.167661 3.546116 1.090867 2.735201 36 H 2.170873 4.236718 2.702656 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718684 38 H 3.217230 2.403591 2.737853 3.769074 3.739955 39 H 3.742951 3.874245 2.127766 3.615117 4.931721 40 H 5.151445 5.082649 3.426008 5.639109 6.461143 41 H 5.616613 5.716586 3.426120 5.377865 7.018625 42 H 5.077130 2.872910 3.899634 6.379131 5.602052 43 H 4.946338 5.438188 7.182977 5.796190 3.496994 44 H 6.482404 4.455074 5.010484 7.271746 6.979131 45 H 6.352355 6.865271 8.598270 6.900678 4.858530 46 H 4.548554 5.164783 6.182675 4.602061 3.699437 47 H 8.294706 8.709957 10.413195 8.642024 6.871815 48 H 7.030913 7.466419 8.549215 6.963439 6.128554 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630004 6.807180 0.000000 19 C 1.384363 2.782145 7.988791 0.000000 20 C 2.756789 1.390762 8.141356 2.423641 0.000000 21 C 3.714423 4.289734 6.801750 4.473746 4.969029 22 C 6.646062 7.284089 1.372708 7.997421 8.548292 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901091 7.784279 1.469617 9.252406 9.152960 25 C 4.857972 4.332344 7.233979 5.526184 5.056871 26 C 9.115669 9.143700 2.510216 10.480817 10.508667 27 C 8.093073 7.557336 2.478433 9.395461 8.929858 28 C 10.307751 10.134310 3.778592 11.665635 11.512532 29 C 9.412032 8.723540 3.757901 10.697287 10.085681 30 C 10.446921 9.952368 4.270877 11.770317 11.326916 31 C 11.791066 11.168584 5.700055 13.099986 12.533401 32 H 2.737663 3.837113 4.307424 3.962273 4.801892 33 H 4.133946 4.488783 3.596652 5.466076 5.744831 34 H 2.891819 4.132063 4.747553 4.171620 5.127129 35 H 4.570470 3.837340 4.077922 5.591389 4.993583 36 H 3.384770 2.985131 5.338999 4.164537 3.833080 37 H 4.554603 4.616771 4.296719 5.514038 5.563905 38 H 4.020755 2.915575 4.908682 5.078327 4.234398 39 H 3.349589 1.084259 6.596229 3.866306 2.150505 40 H 2.152655 3.865446 8.640541 1.083350 3.409542 41 H 3.840760 2.165719 8.911890 3.398743 1.084071 42 H 3.636439 4.776062 7.073106 4.322413 5.333927 43 H 7.563844 8.323449 2.218187 8.904280 9.574157 44 H 5.746581 4.884020 7.942173 6.309431 5.514151 45 H 9.242906 9.538828 2.743591 10.610028 10.877454 46 H 7.324402 6.592451 2.662020 8.582383 7.954147 47 H 11.242285 11.166725 4.655877 12.608753 12.543520 48 H 9.749159 8.803123 4.626057 10.979854 10.132396 21 22 23 24 25 21 C 0.000000 22 C 6.856616 0.000000 23 C 5.027910 8.836932 0.000000 24 C 7.787412 2.539048 9.789189 0.000000 25 C 2.085868 7.650963 5.590514 7.917898 0.000000 26 C 8.848097 3.031420 11.092074 1.401956 9.051533 27 C 7.923655 3.772247 9.741364 1.401714 7.697042 28 C 9.877331 4.413750 12.193214 2.423510 9.866033 29 C 9.055681 4.954800 10.973658 2.423491 8.635160 30 C 9.976548 5.219107 12.145581 2.801504 9.681280 31 C 11.199320 6.624803 13.414724 4.230702 10.752671 32 H 4.928902 4.214641 4.827461 5.685282 6.023752 33 H 3.209969 3.808734 6.128323 4.610681 3.867730 34 H 2.647307 4.569325 5.117020 6.005612 4.132810 35 H 6.379161 4.855178 5.742091 4.875787 6.502384 36 H 6.126882 5.779574 4.328569 6.383516 6.555509 37 H 6.988794 4.638182 5.938279 5.353285 7.576501 38 H 3.680184 5.649359 5.132898 5.589732 3.148863 39 H 4.686696 7.264706 3.374555 7.403913 4.290615 40 H 4.977124 8.498062 2.161358 9.968089 6.266643 41 H 5.762184 9.422128 2.143135 9.827703 5.533403 42 H 1.081279 6.921036 5.115351 8.175752 3.145668 43 H 7.592579 1.080552 9.807615 2.948252 8.455356 44 H 3.131122 8.473477 6.180150 8.485031 1.081269 45 H 9.019519 2.736431 11.338945 2.163181 9.450059 46 H 7.300126 4.031005 8.831042 2.144392 6.966567 47 H 10.741946 5.077026 13.186274 3.407542 10.790477 48 H 9.367850 5.896311 11.124343 3.407547 8.717648 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424367 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807105 6.131718 8.072743 7.510000 8.386002 33 H 5.703817 4.896880 6.796907 6.133212 6.987152 34 H 7.040960 6.451409 8.255432 7.757325 8.577446 35 H 6.207861 4.664880 7.145789 5.849074 6.997467 36 H 7.674463 6.346990 8.729950 7.584138 8.696130 37 H 6.505771 5.547725 7.602101 6.796638 7.734552 38 H 6.919732 5.225785 7.767027 6.298242 7.501597 39 H 8.792642 6.997614 9.675239 8.071279 9.359617 40 H 11.137687 10.219859 12.371584 11.549130 12.566168 41 H 11.208170 9.474964 12.139390 10.552941 11.846584 42 H 9.168351 8.474658 10.279025 9.663561 10.509783 43 H 2.925932 4.318186 4.261152 5.319277 5.301289 44 H 9.617387 8.113521 10.319573 8.928799 10.008080 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872374 1.084810 3.406262 2.156616 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302537 3.269921 0.000000 34 H 9.937635 2.607889 1.781051 0.000000 35 H 8.238935 3.058901 4.231627 4.727257 0.000000 36 H 9.973941 2.502293 4.707790 4.531775 1.776983 37 H 9.043402 2.480502 4.849415 4.872999 1.774873 38 H 8.666333 4.031618 2.575997 3.457051 3.462726 39 H 10.507105 4.290947 4.522607 4.588536 3.514727 40 H 13.922612 4.492900 6.144048 4.650470 6.467530 41 H 12.990134 5.778976 6.599613 6.129392 5.550846 42 H 11.779482 4.885481 3.598457 2.547987 6.810829 43 H 6.636515 5.149126 4.649642 5.350335 5.912331 44 H 10.981540 6.956383 4.760066 5.184858 7.099868 45 H 4.581505 6.841123 5.911969 7.062808 6.674345 46 H 4.600254 5.557908 4.405764 5.942727 3.805759 47 H 2.671529 8.953387 7.688220 9.097358 8.165971 48 H 2.673887 8.037974 6.623100 8.282102 6.066551 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969681 4.804738 0.000000 39 H 3.118178 4.670084 2.432359 0.000000 40 H 4.977632 6.169029 6.054522 4.949560 0.000000 41 H 4.493117 6.262725 4.787555 2.503784 4.296846 42 H 6.390138 7.160929 4.508421 5.347936 4.604124 43 H 6.817051 5.601259 6.642722 8.325661 9.336506 44 H 7.238828 8.323602 3.674288 4.678563 7.084048 45 H 7.987613 6.718180 7.449220 9.299771 11.177811 46 H 5.511967 4.933189 4.312699 5.976720 9.459308 47 H 9.717389 8.516760 8.798562 10.733984 13.276860 48 H 7.828191 7.209767 6.383696 8.044741 11.889731 41 42 43 44 45 41 H 0.000000 42 H 6.216110 0.000000 43 H 10.467250 7.585162 0.000000 44 H 5.802062 4.162224 9.279740 0.000000 45 H 11.648120 9.216753 2.267005 10.098620 0.000000 46 H 8.453414 7.915398 4.784092 7.358604 4.293678 47 H 13.191749 11.096619 4.714174 11.250865 2.456484 48 H 10.495476 10.066010 6.340643 8.891004 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757734 0.0628112 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1734839297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3395 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2158. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2551 979. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 -0.000000008 -0.000000948 -0.000000849 2 9 0.000000038 -0.000000840 -0.000000453 3 9 0.000000131 0.000000134 -0.000000189 4 8 -0.000000025 0.000000385 -0.000000001 5 7 -0.000000089 -0.000000568 0.000000867 6 7 0.000000259 0.000000146 -0.000000411 7 7 -0.000000016 0.000000054 0.000000927 8 7 -0.000000150 -0.000000448 0.000001329 9 7 -0.000000000 0.000001143 0.000000258 10 6 0.000000140 -0.000000053 0.000000089 11 6 0.000000013 -0.000000016 -0.000000416 12 6 -0.000000092 -0.000000307 0.000000352 13 6 -0.000000019 0.000000023 -0.000000387 14 6 0.000000212 0.000000079 -0.000001063 15 6 0.000000085 -0.000000513 -0.000000212 16 6 -0.000000224 -0.000000581 0.000000180 17 6 -0.000000043 0.000000477 -0.000000058 18 6 -0.000000190 -0.000000405 -0.000000503 19 6 0.000000388 -0.000000348 -0.000000070 20 6 -0.000000151 0.000000473 0.000000038 21 6 -0.000000065 -0.000000754 0.000001213 22 6 0.000000302 -0.000000700 -0.000000411 23 6 -0.000000064 0.000000152 -0.000000598 24 6 0.000000110 0.000000075 -0.000000159 25 6 -0.000000459 0.000000058 0.000001761 26 6 0.000000168 -0.000000240 -0.000000225 27 6 -0.000000072 0.000000677 -0.000000284 28 6 -0.000000064 0.000000011 0.000000140 29 6 -0.000000136 0.000000794 0.000000090 30 6 0.000000085 0.000000653 -0.000000130 31 6 -0.000000219 0.000000906 0.000000187 32 1 0.000000149 -0.000000393 -0.000000739 33 1 -0.000000055 -0.000000461 0.000000453 34 1 -0.000000010 -0.000000916 0.000000183 35 1 0.000000099 0.000000681 -0.000000750 36 1 0.000000132 0.000000452 -0.000000928 37 1 0.000000132 0.000000257 -0.000001250 38 1 -0.000000117 0.000000468 0.000000585 39 1 0.000000013 0.000000795 0.000000140 40 1 0.000000036 -0.000000739 -0.000000413 41 1 -0.000000050 0.000000883 -0.000000015 42 1 -0.000000151 -0.000001031 0.000001001 43 1 0.000000149 -0.000001005 -0.000000540 44 1 -0.000000230 0.000000212 0.000001772 45 1 0.000000066 -0.000000589 -0.000000464 46 1 0.000000018 0.000000690 -0.000000014 47 1 0.000000071 -0.000000068 -0.000000177 48 1 -0.000000095 0.000001243 0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001772 RMS 0.000000521 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 0.000000059 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 20 98 DE= 2.77D-11 DEPred=-7.82D-12 R=-3.55D+00 Trust test=-3.55D+00 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00145 0.00271 0.00301 0.00369 0.00548 Eigenvalues --- 0.00597 0.00953 0.01245 0.01502 0.01674 Eigenvalues --- 0.01819 0.01972 0.02017 0.02067 0.02081 Eigenvalues --- 0.02137 0.02144 0.02173 0.02176 0.02188 Eigenvalues --- 0.02205 0.02211 0.02217 0.02239 0.02250 Eigenvalues --- 0.02269 0.02276 0.02297 0.02446 0.02474 Eigenvalues --- 0.02518 0.02569 0.02869 0.03179 0.03904 Eigenvalues --- 0.04865 0.04941 0.05302 0.05585 0.05638 Eigenvalues --- 0.05723 0.05853 0.06043 0.06543 0.06610 Eigenvalues --- 0.07182 0.08308 0.08341 0.09421 0.12492 Eigenvalues --- 0.14688 0.15101 0.15455 0.15983 0.15989 Eigenvalues --- 0.15994 0.16000 0.16005 0.16006 0.16017 Eigenvalues --- 0.16048 0.16073 0.16204 0.16874 0.17373 Eigenvalues --- 0.17857 0.18851 0.20973 0.22031 0.22353 Eigenvalues --- 0.22694 0.23171 0.23293 0.24006 0.24209 Eigenvalues --- 0.24569 0.24778 0.24845 0.25001 0.25092 Eigenvalues --- 0.25611 0.25686 0.25851 0.26859 0.27715 Eigenvalues --- 0.28425 0.28831 0.29440 0.31132 0.31864 Eigenvalues --- 0.32305 0.33089 0.34104 0.34462 0.34510 Eigenvalues --- 0.34532 0.34687 0.34818 0.35227 0.35331 Eigenvalues --- 0.35405 0.35424 0.35478 0.35521 0.35558 Eigenvalues --- 0.35620 0.35747 0.35924 0.35988 0.36068 Eigenvalues --- 0.36422 0.41351 0.42083 0.42509 0.42573 Eigenvalues --- 0.43098 0.44715 0.45141 0.45599 0.46435 Eigenvalues --- 0.46745 0.47281 0.47568 0.47744 0.47830 Eigenvalues --- 0.48953 0.49493 0.50317 0.51642 0.52637 Eigenvalues --- 0.53701 0.54000 0.56439 0.57334 0.61730 Eigenvalues --- 0.64276 0.66964 1.26910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.78145155D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.44809632D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94474 -0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000314 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.806129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726731 2.571939 2 9 0 -3.562984 -1.071720 1.753735 3 9 0 -7.004191 -1.083828 -1.411494 4 8 0 -0.860876 0.258417 -1.269411 5 7 0 -2.103437 2.031833 0.710571 6 7 0 1.541892 -1.033032 0.241349 7 7 0 -1.798951 2.729493 -0.403104 8 7 0 -3.482872 3.731127 0.711394 9 7 0 8.620898 0.986244 -1.665585 10 6 0 -1.547673 -0.221134 -0.144938 11 6 0 -0.889170 -1.576769 0.259139 12 6 0 -1.407274 0.798719 1.007972 13 6 0 -3.027266 -0.455961 -0.471872 14 6 0 -0.801486 -2.524482 -0.938155 15 6 0 0.471839 -1.400767 0.874605 16 6 0 -3.961824 -0.867178 0.477998 17 6 0 -3.505987 -0.269888 -1.770081 18 6 0 2.641011 -0.979582 1.066900 19 6 0 -5.299326 -1.084663 0.194711 20 6 0 -4.839763 -0.476116 -2.105834 21 6 0 -3.110404 2.639885 1.356999 22 6 0 2.392179 -1.322880 2.372487 23 6 0 -5.716757 -0.880299 -1.111855 24 6 0 3.933572 -0.568408 0.501220 25 6 0 -2.655839 3.736680 -0.358010 26 6 0 5.117457 -0.612757 1.250840 27 6 0 3.990412 -0.117189 -0.824665 28 6 0 6.322808 -0.213623 0.698902 29 6 0 5.191529 0.283561 -1.386901 30 6 0 6.367415 0.238949 -0.627053 31 6 0 7.609974 0.651034 -1.200504 32 1 0 -1.538714 -2.019643 1.021266 33 1 0 -0.345890 1.022467 1.144159 34 1 0 -1.815371 0.405593 1.939292 35 1 0 -0.137771 -2.107006 -1.696564 36 1 0 -1.789403 -2.680592 -1.379105 37 1 0 -0.406968 -3.493563 -0.621777 38 1 0 -1.036866 1.216789 -1.329818 39 1 0 -2.794840 0.038093 -2.528392 40 1 0 -5.988627 -1.401943 0.967915 41 1 0 -5.200516 -0.328874 -3.117460 42 1 0 -3.527678 2.261450 2.279947 43 1 0 3.074639 -1.355144 3.209626 44 1 0 -2.674798 4.499362 -1.124234 45 1 0 5.104036 -0.970050 2.275493 46 1 0 3.073643 -0.085873 -1.403011 47 1 0 7.234566 -0.252473 1.285419 48 1 0 5.227008 0.633288 -2.413282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732541 4.675545 0.000000 4 O 4.610895 4.267325 6.289843 0.000000 5 N 5.067345 3.584761 6.182871 2.934159 0.000000 6 N 2.560373 5.324338 8.704597 3.118258 4.785602 7 N 5.929275 4.713066 6.530910 2.781491 1.348967 8 N 7.147343 4.915306 6.331677 4.781021 2.188708 9 N 9.349953 12.820840 15.763665 9.517916 11.034071 10 C 3.857822 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358261 2.388551 3.834090 12 C 3.665474 2.949880 6.381479 2.403529 1.446949 13 C 5.007369 2.370545 4.134372 2.416537 2.905297 14 C 3.915876 4.121003 6.385380 2.803174 5.017307 15 C 1.749067 4.142577 7.824176 3.020898 4.294379 16 C 5.218508 1.352190 3.587912 3.733133 3.451370 17 C 6.245476 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242579 9.959077 4.387961 5.630753 19 C 6.522255 2.333582 2.342320 4.862854 4.493591 20 C 7.387965 4.108671 2.352906 4.131668 4.659337 21 C 5.947342 3.760085 6.057406 4.198785 1.342230 22 C 1.712244 5.992488 10.132494 5.132864 5.850353 23 C 7.481951 3.589845 1.337420 4.990098 4.985763 24 C 3.978311 7.617117 11.115700 5.177403 6.576515 25 C 7.068720 5.329455 6.576875 4.018812 2.086508 26 C 4.705983 8.707102 12.419512 6.546074 7.708895 27 C 4.969021 8.038226 11.052604 4.886090 6.641554 28 C 6.079707 9.978873 13.521092 7.463404 8.720311 29 C 6.287103 9.399036 12.272161 6.053597 7.789247 30 C 6.764802 10.295574 13.459752 7.256803 8.761222 31 C 8.190137 11.684623 14.718290 8.480224 9.995457 32 H 2.772005 2.352178 6.055205 3.300943 4.102426 33 H 3.282731 3.886759 7.436451 2.583468 2.072628 34 H 3.387948 2.295874 6.353738 3.350895 2.058493 35 H 4.374429 4.970762 6.948085 2.510093 5.175725 36 H 4.787451 3.943191 5.453872 3.084148 5.164524 37 H 3.825912 4.633447 7.067802 3.834426 5.931540 38 H 5.200588 4.596395 6.395974 0.976267 2.442346 39 H 6.451726 4.489805 4.497199 2.318145 3.865736 40 H 6.925030 2.571052 2.606559 5.835774 5.191507 41 H 8.343611 5.192482 2.594902 4.753175 5.460646 42 H 5.848587 3.374636 6.074847 4.870515 2.131697 43 H 2.448293 6.801323 11.091040 6.176862 6.673032 44 H 8.005524 6.333130 7.070938 4.614868 3.127565 45 H 4.438825 8.683307 12.657645 7.046677 7.962911 46 H 4.892588 7.414969 10.127128 3.951813 5.979470 47 H 6.782687 10.838708 14.515739 8.504372 9.630514 48 H 7.110078 9.875984 12.391703 6.205748 8.090106 6 7 8 9 10 6 N 0.000000 7 N 5.072785 0.000000 8 N 6.940202 2.254099 0.000000 9 N 7.604354 10.639832 12.636679 0.000000 10 C 3.217733 2.972540 4.483154 10.352292 0.000000 11 C 2.491190 4.450861 5.924997 10.035686 1.560337 12 C 3.555362 2.423311 3.604869 10.380140 1.545644 13 C 4.660354 3.414763 4.374860 11.797653 1.533371 14 C 3.017793 5.374520 7.003105 10.081452 2.547822 15 C 1.296632 4.883449 6.480950 8.863269 2.551359 16 C 5.511298 4.288403 4.629069 12.897868 2.575567 17 C 5.487196 3.711992 4.708117 12.192215 2.545282 18 C 1.375665 5.969206 7.734281 6.862215 4.425931 19 C 6.841571 5.211314 5.172842 14.195844 3.864705 20 C 6.822386 4.735162 5.242024 13.547018 3.840311 21 C 6.031489 2.196794 1.321494 12.226774 3.589342 22 C 2.312736 6.456873 7.925809 7.773996 4.803510 23 C 7.385288 5.374210 5.438725 14.469242 4.330207 24 C 2.450213 6.675011 8.575186 5.392867 5.530114 25 C 6.382032 1.323146 1.351902 11.680730 4.115546 26 C 3.739033 7.857663 9.650181 4.830780 6.820962 27 C 2.823191 6.465140 8.545115 4.833850 5.580611 28 C 4.872160 8.708578 10.569417 3.508802 7.915592 29 C 4.207667 7.471095 9.567329 3.511695 6.871247 30 C 5.065346 8.540638 10.536361 2.591367 7.943093 31 C 6.460390 9.668697 11.670199 1.162168 9.259449 32 H 3.327432 4.964962 6.078415 10.930335 2.143536 33 H 2.933235 2.723848 4.167106 9.396769 2.156988 34 H 4.027886 3.299636 3.917585 11.056582 2.192821 35 H 2.780323 5.274873 7.146451 9.288887 2.819908 36 H 4.054362 5.497426 6.953284 11.040929 2.762342 37 H 3.255343 6.380585 7.964589 10.132155 3.498196 38 H 3.765668 1.930763 4.058495 9.666348 1.931964 39 H 5.256046 3.571034 4.960655 11.487493 2.702495 40 H 7.574478 6.041676 5.717781 15.035857 4.728089 41 H 7.565547 5.319021 5.839009 13.959547 4.710706 42 H 6.380442 3.225884 2.149958 12.836716 3.995462 43 H 3.356149 7.313546 8.666733 7.746662 5.822787 44 H 7.088913 2.102278 2.147719 11.841782 4.951012 45 H 4.102509 8.277242 9.913752 5.632717 7.117907 46 H 2.438708 5.715617 7.875791 5.656007 4.791410 47 H 5.840025 9.661659 11.448234 3.487802 8.898012 48 H 4.837745 7.602565 9.758187 3.493152 7.195257 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529497 3.898468 3.074133 0.000000 15 C 1.504035 2.895961 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839255 4.483234 17 C 3.559972 3.641990 1.396117 3.617958 4.908803 18 C 3.670325 4.422040 5.896725 4.272908 2.218035 19 C 4.437994 4.399612 2.449868 4.856647 5.819667 20 C 4.734102 4.806555 2.440365 4.676212 6.160447 21 C 4.890742 2.532265 3.596658 6.104877 5.421443 22 C 3.911260 4.560584 6.181612 4.754335 2.436683 23 C 5.066586 5.087673 2.796963 5.185884 6.520402 24 C 4.932974 5.536286 7.029425 5.321541 3.579920 25 C 5.633359 3.472238 4.210601 6.555710 6.139631 26 C 6.163794 6.680072 8.326394 6.593958 4.726974 27 C 5.207238 5.773427 7.034703 5.363789 4.112839 28 C 7.352836 7.802213 9.426205 7.666525 5.972773 29 C 6.568499 7.038821 8.302576 6.633454 5.497894 30 C 7.532609 7.964448 9.421625 7.689375 6.300909 31 C 8.906689 9.284930 10.719478 8.994742 7.711610 32 H 1.094934 2.821457 2.624948 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138170 2.571654 34 H 2.758717 1.090160 2.832786 4.230012 3.102874 35 H 2.161141 4.167660 3.546125 1.090867 2.735198 36 H 2.170873 4.236716 2.702658 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718687 38 H 3.217230 2.403590 2.737856 3.769073 3.739956 39 H 3.742952 3.874244 2.127765 3.615122 4.931724 40 H 5.151446 5.082649 3.426008 5.639116 6.461141 41 H 5.616616 5.716585 3.426120 5.377874 7.018629 42 H 5.077137 2.872911 3.899647 6.379142 5.602050 43 H 4.946339 5.438193 7.182980 5.796187 3.496994 44 H 6.482404 4.455074 5.010493 7.271747 6.979126 45 H 6.352347 6.865298 8.598278 6.900651 4.858524 46 H 4.548561 5.164684 6.182643 4.602123 3.699441 47 H 8.294703 8.709959 10.413197 8.642016 6.871813 48 H 7.030919 7.466328 8.549186 6.963495 6.128557 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629998 6.807181 0.000000 19 C 1.384363 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714438 4.289743 6.801726 4.473762 4.969040 22 C 6.646060 7.284094 1.372708 7.997419 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901081 7.784276 1.469617 9.252398 9.152959 25 C 4.857984 4.332353 7.233956 5.526198 5.056882 26 C 9.115666 9.143703 2.510216 10.480814 10.508671 27 C 8.093051 7.557323 2.478433 9.395444 8.929850 28 C 10.307745 10.134311 3.778591 11.665630 11.512534 29 C 9.412009 8.723526 3.757900 10.697269 10.085673 30 C 10.446905 9.952361 4.270877 11.770305 11.326913 31 C 11.791049 11.168576 5.700055 13.099973 12.533397 32 H 2.737660 3.837111 4.307424 3.962270 4.801891 33 H 4.133946 4.488785 3.596630 5.466074 5.744832 34 H 2.891814 4.132058 4.747538 4.171614 5.127124 35 H 4.570479 3.837354 4.077922 5.591401 4.993600 36 H 3.384777 2.985133 5.339002 4.164547 3.833086 37 H 4.554603 4.616774 4.296732 5.514039 5.563909 38 H 4.020758 2.915579 4.908674 5.078330 4.234402 39 H 3.349589 1.084259 6.596231 3.866306 2.150506 40 H 2.152655 3.865446 8.640535 1.083350 3.409542 41 H 3.840761 2.165719 8.911893 3.398744 1.084071 42 H 3.636457 4.776073 7.073083 4.322431 5.333939 43 H 7.563842 8.323454 2.218187 8.904277 9.574161 44 H 5.746593 4.884029 7.942149 6.309445 5.514163 45 H 9.242911 9.538836 2.743589 10.610030 10.877461 46 H 7.324372 6.592430 2.662020 8.582360 7.954134 47 H 11.242284 11.166730 4.655877 12.608752 12.543526 48 H 9.749130 8.803104 4.626057 10.979831 10.132383 21 22 23 24 25 21 C 0.000000 22 C 6.856614 0.000000 23 C 5.027924 8.836932 0.000000 24 C 7.787368 2.539047 9.789185 0.000000 25 C 2.085868 7.650964 5.590527 7.917853 0.000000 26 C 8.848088 3.031420 11.092074 1.401956 9.051527 27 C 7.923555 3.772244 9.741353 1.401714 7.696930 28 C 9.877303 4.413750 12.193213 2.423510 9.866005 29 C 9.055570 4.954797 10.973647 2.423491 8.635035 30 C 9.976473 5.219105 12.145574 2.801503 9.681199 31 C 11.199235 6.624801 13.414716 4.230701 10.752577 32 H 4.928908 4.214641 4.827459 5.685283 6.023755 33 H 3.209966 3.808736 6.128322 4.610646 3.867728 34 H 2.647308 4.569328 5.117014 6.005587 4.132810 35 H 6.379168 4.855171 5.742107 4.875794 6.502388 36 H 6.126891 5.779572 4.328579 6.383524 6.555511 37 H 6.988799 4.638179 5.938282 5.353311 7.576504 38 H 3.680184 5.649366 5.132901 5.589712 3.148862 39 H 4.686701 7.264712 3.374555 7.403913 4.290620 40 H 4.977141 8.498059 2.161358 9.968080 6.266658 41 H 5.762194 9.422133 2.143135 9.827705 5.533414 42 H 1.081279 6.921033 5.115367 8.175709 3.145668 43 H 7.592578 1.080552 9.807615 2.948250 8.455358 44 H 3.131122 8.473478 6.180164 8.484984 1.081269 45 H 9.019551 2.736433 11.338949 2.163180 9.450096 46 H 7.299990 4.031001 8.831026 2.144392 6.966412 47 H 10.741940 5.077027 13.186276 3.407542 10.790473 48 H 9.367706 5.896307 11.124328 3.407547 8.717480 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807102 6.131723 8.072742 7.510005 8.386004 33 H 5.703815 4.896796 6.796890 6.133128 6.987100 34 H 7.040960 6.451347 8.255420 7.757261 8.577406 35 H 6.207849 4.664919 7.145785 5.849114 6.997485 36 H 7.674456 6.347023 8.729950 7.584172 8.696147 37 H 6.505767 5.547794 7.602111 6.796708 7.734594 38 H 6.919734 5.225725 7.767019 6.298180 7.501561 39 H 8.792648 6.997603 9.675242 8.071267 9.359613 40 H 11.137683 10.219842 12.371577 11.549112 12.566154 41 H 11.208176 9.474961 12.139395 10.552938 11.846585 42 H 9.168342 8.474564 10.278997 9.663457 10.509712 43 H 2.925934 4.318180 4.261151 5.319270 5.301284 44 H 9.617379 8.113404 10.319544 8.928666 10.007993 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871878 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302480 3.269918 0.000000 34 H 9.937590 2.607888 1.781051 0.000000 35 H 8.238956 3.058901 4.231622 4.727256 0.000000 36 H 9.973962 2.502295 4.707785 4.531774 1.776984 37 H 9.043449 2.480500 4.849412 4.872996 1.774874 38 H 8.666293 4.031617 2.575999 3.457049 3.462728 39 H 10.507100 4.290944 4.522608 4.588531 3.514741 40 H 13.922597 4.492898 6.144047 4.650465 6.467541 41 H 12.990134 5.778975 6.599614 6.129387 5.550864 42 H 11.779400 4.885491 3.598454 2.547989 6.810839 43 H 6.636509 5.149126 4.649646 5.350340 5.912324 44 H 10.981438 6.956385 4.760065 5.184858 7.099871 45 H 4.581506 6.841115 5.912000 7.062834 6.674313 46 H 4.600254 5.557915 4.405645 5.942642 3.805829 47 H 2.671529 8.953385 7.688221 9.097360 8.165957 48 H 2.673887 8.037982 6.622994 8.282020 6.066609 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969675 4.804739 0.000000 39 H 3.118175 4.670087 2.432361 0.000000 40 H 4.977644 6.169029 6.054525 4.949560 0.000000 41 H 4.493123 6.262731 4.787559 2.503785 4.296846 42 H 6.390153 7.160937 4.508422 5.347943 4.604145 43 H 6.817049 5.601256 6.642730 8.325668 9.336501 44 H 7.238828 8.323604 3.674286 4.678568 7.084063 45 H 7.987587 6.718144 7.449242 9.299781 11.177812 46 H 5.512019 4.933288 4.312606 5.976700 9.459285 47 H 9.717379 8.516754 8.798567 10.733992 13.276857 48 H 7.828240 7.209860 6.383611 8.044723 11.889707 41 42 43 44 45 41 H 0.000000 42 H 6.216121 0.000000 43 H 10.467255 7.585160 0.000000 44 H 5.802074 4.162224 9.279742 0.000000 45 H 11.648127 9.216785 2.267015 10.098658 0.000000 46 H 8.453407 7.915274 4.784085 7.358442 4.293677 47 H 13.191757 11.096612 4.714175 11.250861 2.456486 48 H 10.495470 10.065876 6.340635 8.890822 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741544390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2774. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1634 1441. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3094 360. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000184 -0.000000925 -0.000000522 2 9 0.000000095 -0.000000915 -0.000000191 3 9 0.000000085 0.000000130 -0.000000262 4 8 0.000000021 0.000000408 0.000000239 5 7 -0.000000081 -0.000000312 0.000000899 6 7 0.000000005 -0.000000001 -0.000000430 7 7 -0.000000168 0.000000060 0.000001128 8 7 -0.000000271 -0.000000584 0.000001716 9 7 -0.000000099 0.000001106 0.000000270 10 6 -0.000000117 0.000000021 -0.000000105 11 6 0.000000083 -0.000000235 -0.000000646 12 6 -0.000000004 -0.000000526 0.000000445 13 6 0.000000041 -0.000000015 -0.000000025 14 6 0.000000112 0.000000372 -0.000000908 15 6 0.000000096 -0.000000291 -0.000000538 16 6 0.000000042 -0.000000350 -0.000000475 17 6 -0.000000001 0.000000449 0.000000031 18 6 0.000000125 -0.000000262 -0.000000371 19 6 0.000000062 -0.000000406 -0.000000283 20 6 0.000000065 0.000000541 -0.000000086 21 6 -0.000000270 -0.000000658 0.000001038 22 6 0.000000033 -0.000000787 -0.000000508 23 6 -0.000000068 0.000000052 -0.000000117 24 6 0.000000048 0.000000037 -0.000000229 25 6 -0.000000131 -0.000000057 0.000001376 26 6 0.000000046 -0.000000155 -0.000000249 27 6 0.000000037 0.000000534 -0.000000141 28 6 0.000000041 0.000000133 -0.000000205 29 6 -0.000000018 0.000000809 0.000000058 30 6 -0.000000026 0.000000608 0.000000015 31 6 -0.000000130 0.000000898 0.000000211 32 1 0.000000133 -0.000000482 -0.000000694 33 1 -0.000000032 -0.000000478 0.000000416 34 1 0.000000034 -0.000000798 0.000000212 35 1 0.000000083 0.000000615 -0.000000758 36 1 0.000000153 0.000000412 -0.000000943 37 1 0.000000200 0.000000202 -0.000001290 38 1 -0.000000158 0.000000417 0.000000508 39 1 -0.000000070 0.000000809 0.000000086 40 1 0.000000091 -0.000000720 -0.000000404 41 1 -0.000000046 0.000000884 -0.000000023 42 1 -0.000000037 -0.000001071 0.000000886 43 1 0.000000124 -0.000001065 -0.000000516 44 1 -0.000000301 0.000000305 0.000001785 45 1 0.000000093 -0.000000544 -0.000000397 46 1 -0.000000025 0.000000702 -0.000000045 47 1 0.000000013 -0.000000065 -0.000000158 48 1 -0.000000088 0.000001199 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001785 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000040 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 20 99 DE= 1.96D-11 DEPred=-1.81D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00208 0.00241 0.00308 0.00384 0.00553 Eigenvalues --- 0.00586 0.00958 0.01259 0.01502 0.01682 Eigenvalues --- 0.01821 0.01961 0.02023 0.02068 0.02081 Eigenvalues --- 0.02137 0.02144 0.02175 0.02176 0.02187 Eigenvalues --- 0.02206 0.02211 0.02218 0.02239 0.02250 Eigenvalues --- 0.02269 0.02276 0.02298 0.02446 0.02475 Eigenvalues --- 0.02518 0.02580 0.02868 0.03182 0.03906 Eigenvalues --- 0.04880 0.04943 0.05357 0.05591 0.05640 Eigenvalues --- 0.05720 0.05871 0.06045 0.06549 0.06629 Eigenvalues --- 0.07205 0.08279 0.08339 0.09415 0.12527 Eigenvalues --- 0.14588 0.15008 0.15336 0.15984 0.15988 Eigenvalues --- 0.15993 0.16000 0.16005 0.16006 0.16017 Eigenvalues --- 0.16035 0.16066 0.16196 0.16846 0.17315 Eigenvalues --- 0.17861 0.18851 0.21099 0.22029 0.22294 Eigenvalues --- 0.22690 0.23061 0.23292 0.24025 0.24218 Eigenvalues --- 0.24517 0.24777 0.24811 0.25001 0.25103 Eigenvalues --- 0.25374 0.25687 0.25852 0.26840 0.27725 Eigenvalues --- 0.28342 0.28822 0.29459 0.31032 0.31942 Eigenvalues --- 0.32152 0.33052 0.33928 0.34448 0.34510 Eigenvalues --- 0.34516 0.34596 0.34812 0.35233 0.35329 Eigenvalues --- 0.35405 0.35423 0.35473 0.35513 0.35576 Eigenvalues --- 0.35615 0.35750 0.35927 0.35987 0.36068 Eigenvalues --- 0.36369 0.41265 0.42091 0.42369 0.42546 Eigenvalues --- 0.43106 0.44355 0.45198 0.45592 0.46311 Eigenvalues --- 0.46713 0.46873 0.47534 0.47747 0.47811 Eigenvalues --- 0.48880 0.49449 0.50139 0.51720 0.52687 Eigenvalues --- 0.53742 0.54014 0.56461 0.57314 0.61793 Eigenvalues --- 0.64198 0.66984 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.58496487D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07792453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55473 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 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0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 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 0.000051 0.000004 NO Predicted change in Energy=-2.359094D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726682 2.571944 2 9 0 -3.562990 -1.071738 1.753723 3 9 0 -7.004175 -1.083848 -1.411531 4 8 0 -0.860875 0.258458 -1.269388 5 7 0 -2.103470 2.031835 0.710605 6 7 0 1.541902 -1.033023 0.241346 7 7 0 -1.798986 2.729514 -0.403057 8 7 0 -3.482939 3.731102 0.711434 9 7 0 8.620928 0.986150 -1.665619 10 6 0 -1.547675 -0.221114 -0.144927 11 6 0 -0.889162 -1.576750 0.259135 12 6 0 -1.407292 0.798726 1.007996 13 6 0 -3.027263 -0.455951 -0.471874 14 6 0 -0.801471 -2.524447 -0.938169 15 6 0 0.471845 -1.400743 0.874603 16 6 0 -3.961823 -0.867187 0.477985 17 6 0 -3.505977 -0.269868 -1.770084 18 6 0 2.641019 -0.979564 1.066900 19 6 0 -5.299321 -1.084682 0.194687 20 6 0 -4.839749 -0.476107 -2.105848 21 6 0 -3.110458 2.639859 1.357030 22 6 0 2.392181 -1.322841 2.372491 23 6 0 -5.716746 -0.880310 -1.111879 24 6 0 3.933584 -0.568409 0.501215 25 6 0 -2.655894 3.736683 -0.357961 26 6 0 5.117459 -0.612700 1.250855 27 6 0 3.990440 -0.117268 -0.824696 28 6 0 6.322815 -0.213590 0.698910 29 6 0 5.191561 0.283457 -1.386939 30 6 0 6.367437 0.238901 -0.627072 31 6 0 7.610001 0.650961 -1.200530 32 1 0 -1.538703 -2.019637 1.021257 33 1 0 -0.345911 1.022487 1.144187 34 1 0 -1.815386 0.405587 1.939311 35 1 0 -0.137764 -2.106954 -1.696577 36 1 0 -1.789387 -2.680567 -1.379117 37 1 0 -0.406937 -3.493527 -0.621805 38 1 0 -1.036877 1.216828 -1.329788 39 1 0 -2.794829 0.038128 -2.528388 40 1 0 -5.988624 -1.401978 0.967883 41 1 0 -5.200496 -0.328857 -3.117475 42 1 0 -3.527734 2.261403 2.279968 43 1 0 3.074638 -1.355102 3.209631 44 1 0 -2.674860 4.499376 -1.124175 45 1 0 5.104027 -0.969926 2.275532 46 1 0 3.073679 -0.085993 -1.403057 47 1 0 7.234563 -0.252396 1.285443 48 1 0 5.227052 0.633123 -2.413341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732540 4.675546 0.000000 4 O 4.610876 4.267324 6.289843 0.000000 5 N 5.067318 3.584754 6.182868 2.934158 0.000000 6 N 2.560374 5.324350 8.704597 3.118265 4.785634 7 N 5.929248 4.713060 6.530907 2.781493 1.348967 8 N 7.147317 4.915287 6.331653 4.781018 2.188708 9 N 9.349954 12.820868 15.763670 9.517936 11.034156 10 C 3.857807 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358259 2.388550 3.834090 12 C 3.665448 2.949879 6.381481 2.403527 1.446949 13 C 5.007361 2.370544 4.134373 2.416536 2.905293 14 C 3.915890 4.121000 6.385369 2.803176 5.017306 15 C 1.749068 4.142583 7.824175 3.020892 4.294384 16 C 5.218505 1.352190 3.587912 3.733132 3.451365 17 C 6.245468 3.614341 3.609503 2.743427 3.663152 18 C 2.536988 6.242592 9.959079 4.387960 5.630776 19 C 6.522255 2.333582 2.342320 4.862854 4.493586 20 C 7.387959 4.108671 2.352906 4.131669 4.659335 21 C 5.947316 3.760067 6.057389 4.198782 1.342230 22 C 1.712244 5.992495 10.132494 5.132851 5.850350 23 C 7.481949 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617135 11.115702 5.177410 6.576559 25 C 7.068693 5.329442 6.576860 4.018812 2.086508 26 C 4.705984 8.707111 12.419512 6.546068 7.708907 27 C 4.969022 8.038257 11.052611 4.886120 6.641651 28 C 6.079708 9.978887 13.521093 7.463405 8.720340 29 C 6.287105 9.399069 12.272168 6.053629 7.789351 30 C 6.764804 10.295598 13.459756 7.256820 8.761293 31 C 8.190138 11.684649 14.718295 8.480243 9.995537 32 H 2.772009 2.352182 6.055208 3.300943 4.102425 33 H 3.282704 3.886761 7.436452 2.583462 2.072628 34 H 3.387922 2.295878 6.353746 3.350894 2.058493 35 H 4.374446 4.970757 6.948064 2.510090 5.175723 36 H 4.787462 3.943183 5.453859 3.084159 5.164525 37 H 3.825936 4.633451 7.067798 3.834425 5.931540 38 H 5.200568 4.596393 6.395971 0.976267 2.442348 39 H 6.451717 4.489805 4.497198 2.318147 3.865737 40 H 6.925031 2.571051 2.606561 5.835773 5.191501 41 H 8.343605 5.192482 2.594902 4.753175 5.460644 42 H 5.848561 3.374612 6.074826 4.870509 2.131696 43 H 2.448292 6.801329 11.091041 6.176848 6.673025 44 H 8.005498 6.333118 7.070922 4.614869 3.127565 45 H 4.438826 8.683308 12.657644 7.046661 7.962887 46 H 4.892590 7.415007 10.127138 3.951863 5.979602 47 H 6.782687 10.838717 14.515738 8.504366 9.630525 48 H 7.110080 9.876023 12.391712 6.205792 8.090240 6 7 8 9 10 6 N 0.000000 7 N 5.072817 0.000000 8 N 6.940237 2.254099 0.000000 9 N 7.604353 10.639924 12.636800 0.000000 10 C 3.217746 2.972540 4.483147 10.352317 0.000000 11 C 2.491190 4.450864 5.924992 10.035683 1.560338 12 C 3.555390 2.423311 3.604869 10.380199 1.545644 13 C 4.660361 3.414760 4.374844 11.797671 1.533370 14 C 3.017780 5.374522 7.003096 10.081422 2.547822 15 C 1.296631 4.883453 6.480954 8.863268 2.551358 16 C 5.511306 4.288398 4.629048 12.897888 2.575566 17 C 5.487197 3.711991 4.708102 12.192223 2.545281 18 C 1.375665 5.969227 7.734312 6.862216 4.425938 19 C 6.841577 5.211309 5.172818 14.195859 3.864704 20 C 6.822385 4.735160 5.242005 13.547022 3.840310 21 C 6.031522 2.196793 1.321494 12.226879 3.589336 22 C 2.312736 6.456867 7.925811 7.773999 4.803505 23 C 7.385290 5.374207 5.438702 14.469250 4.330206 24 C 2.450213 6.675055 8.575243 5.392867 5.530128 25 C 6.382065 1.323145 1.351902 11.680844 4.115543 26 C 3.739036 7.857673 9.650203 4.830780 6.820964 27 C 2.823188 6.465246 8.545235 4.833849 5.580644 28 C 4.872162 8.708607 10.569463 3.508803 7.915600 29 C 4.207665 7.471209 9.567464 3.511694 6.871280 30 C 5.065346 8.540714 10.536459 2.591367 7.943115 31 C 6.460389 9.668784 11.670312 1.162167 9.259473 32 H 3.327430 4.964963 6.078408 10.930332 2.143537 33 H 2.933272 2.723845 4.167110 9.396837 2.156988 34 H 4.027911 3.299636 3.917584 11.056637 2.192823 35 H 2.780315 5.274873 7.146441 9.288861 2.819905 36 H 4.054354 5.497432 6.953273 11.040903 2.762346 37 H 3.255316 6.380587 7.964582 10.132097 3.498197 38 H 3.765686 1.930767 4.058495 9.666394 1.931965 39 H 5.256046 3.571036 4.960645 11.487499 2.702496 40 H 7.574484 6.041670 5.717756 15.035874 4.728088 41 H 7.565544 5.319020 5.838991 13.959544 4.710706 42 H 6.380472 3.225883 2.149958 12.836818 3.995452 43 H 3.356148 7.313536 8.666733 7.746667 5.822780 44 H 7.088946 2.102279 2.147719 11.841906 4.951010 45 H 4.102515 8.277214 9.913730 5.632716 7.117898 46 H 2.438702 5.715763 7.875946 5.656006 4.791457 47 H 5.840027 9.661668 11.448257 3.487802 8.898014 48 H 4.837741 7.602717 9.758362 3.493152 7.195301 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529496 3.898469 3.074128 0.000000 15 C 1.504035 2.895965 3.866444 2.483986 0.000000 16 C 3.161111 3.095450 1.394543 3.839249 4.483236 17 C 3.559970 3.641991 1.396117 3.617950 4.908800 18 C 3.670326 4.422059 5.896729 4.272903 2.218035 19 C 4.437994 4.399613 2.449869 4.856639 5.819669 20 C 4.734099 4.806556 2.440365 4.676201 6.160444 21 C 4.890737 2.532265 3.596644 6.104868 5.421447 22 C 3.911260 4.560580 6.181608 4.754339 2.436683 23 C 5.066584 5.087674 2.796964 5.185874 6.520401 24 C 4.932974 5.536320 7.029434 5.321527 3.579920 25 C 5.633358 3.472238 4.210590 6.555706 6.139634 26 C 6.163797 6.680080 8.326395 6.593962 4.726976 27 C 5.207235 5.773501 7.034724 5.363748 4.112837 28 C 7.352837 7.802234 9.426209 7.666520 5.972775 29 C 6.568495 7.038898 8.302598 6.633412 5.497892 30 C 7.532608 7.964500 9.421640 7.689350 6.300909 31 C 8.906687 9.284987 10.719495 8.994715 7.711609 32 H 1.094934 2.821457 2.624951 2.153530 2.108754 33 H 2.799012 1.093227 3.462236 4.138174 2.571662 34 H 2.758721 1.090160 2.832791 4.230014 3.102879 35 H 2.161141 4.167661 3.546113 1.090867 2.735201 36 H 2.170873 4.236719 2.702655 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718683 38 H 3.217230 2.403591 2.737854 3.769074 3.739954 39 H 3.742951 3.874246 2.127766 3.615116 4.931719 40 H 5.151445 5.082649 3.426008 5.639108 6.461143 41 H 5.616612 5.716586 3.426120 5.377863 7.018624 42 H 5.077129 2.872909 3.899630 6.379128 5.602053 43 H 4.946338 5.438186 7.182976 5.796191 3.496994 44 H 6.482404 4.455074 5.010484 7.271745 6.979131 45 H 6.352354 6.865278 8.598272 6.900675 4.858529 46 H 4.548554 5.164785 6.182675 4.602060 3.699438 47 H 8.294705 8.709965 10.413197 8.642020 6.871815 48 H 7.030913 7.466424 8.549216 6.963438 6.128554 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630005 6.807180 0.000000 19 C 1.384364 2.782145 7.988792 0.000000 20 C 2.756789 1.390762 8.141356 2.423641 0.000000 21 C 3.714420 4.289730 6.801755 4.473743 4.969025 22 C 6.646062 7.284088 1.372708 7.997422 8.548291 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901092 7.784278 1.469616 9.252407 9.152959 25 C 4.857971 4.332342 7.233982 5.526183 5.056870 26 C 9.115671 9.143700 2.510216 10.480819 10.508667 27 C 8.093074 7.557335 2.478432 9.395462 8.929857 28 C 10.307753 10.134310 3.778592 11.665637 11.512532 29 C 9.412033 8.723539 3.757901 10.697288 10.085680 30 C 10.446923 9.952368 4.270877 11.770319 11.326916 31 C 11.791068 11.168584 5.700055 13.099988 12.533401 32 H 2.737663 3.837114 4.307425 3.962273 4.801893 33 H 4.133947 4.488783 3.596656 5.466076 5.744831 34 H 2.891820 4.132064 4.747556 4.171621 5.127130 35 H 4.570468 3.837336 4.077922 5.591386 4.993579 36 H 3.384768 2.985130 5.338998 4.164535 3.833078 37 H 4.554604 4.616770 4.296715 5.514038 5.563904 38 H 4.020755 2.915576 4.908682 5.078327 4.234398 39 H 3.349589 1.084259 6.596228 3.866306 2.150505 40 H 2.152655 3.865446 8.640543 1.083350 3.409542 41 H 3.840760 2.165719 8.911889 3.398743 1.084071 42 H 3.636434 4.776057 7.073111 4.322407 5.333922 43 H 7.563844 8.323448 2.218187 8.904280 9.574156 44 H 5.746580 4.884019 7.942175 6.309430 5.514150 45 H 9.242909 9.538828 2.743591 10.610030 10.877454 46 H 7.324403 6.592449 2.662020 8.582383 7.954146 47 H 11.242288 11.166725 4.655877 12.608755 12.543520 48 H 9.749160 8.803123 4.626057 10.979854 10.132394 21 22 23 24 25 21 C 0.000000 22 C 6.856616 0.000000 23 C 5.027906 8.836932 0.000000 24 C 7.787421 2.539048 9.789189 0.000000 25 C 2.085868 7.650962 5.590513 7.917905 0.000000 26 C 8.848108 3.031420 11.092074 1.401956 9.051543 27 C 7.923662 3.772246 9.741364 1.401714 7.697047 28 C 9.877343 4.413751 12.193215 2.423510 9.866044 29 C 9.055689 4.954800 10.973658 2.423491 8.635167 30 C 9.976560 5.219107 12.145581 2.801504 9.681291 31 C 11.199333 6.624803 13.414724 4.230702 10.752683 32 H 4.928901 4.214642 4.827461 5.685282 6.023752 33 H 3.209970 3.808732 6.128322 4.610688 3.867729 34 H 2.647307 4.569324 5.117021 6.005617 4.132810 35 H 6.379158 4.855180 5.742088 4.875786 6.502382 36 H 6.126880 5.779575 4.328567 6.383514 6.555509 37 H 6.988793 4.638183 5.938278 5.353280 7.576500 38 H 3.680183 5.649356 5.132898 5.589733 3.148863 39 H 4.686693 7.264704 3.374555 7.403913 4.290614 40 H 4.977120 8.498063 2.161358 9.968091 6.266642 41 H 5.762181 9.422126 2.143135 9.827701 5.533402 42 H 1.081279 6.921037 5.115345 8.175760 3.145668 43 H 7.592579 1.080552 9.807615 2.948252 8.455352 44 H 3.131122 8.473475 6.180149 8.485037 1.081269 45 H 9.019531 2.736432 11.338946 2.163181 9.450070 46 H 7.300130 4.031004 8.831041 2.144392 6.966569 47 H 10.741961 5.077026 13.186275 3.407542 10.790490 48 H 9.367857 5.896310 11.124342 3.407547 8.717655 26 27 28 29 30 26 C 0.000000 27 C 2.413200 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424367 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807105 6.131718 8.072742 7.510000 8.386002 33 H 5.703826 4.896886 6.796916 6.133219 6.987160 34 H 7.040967 6.451413 8.255439 7.757330 8.577453 35 H 6.207859 4.664879 7.145786 5.849072 6.997465 36 H 7.674460 6.346989 8.729947 7.584137 8.696127 37 H 6.505764 5.547721 7.602093 6.796633 7.734545 38 H 6.919735 5.225786 7.767031 6.298245 7.501600 39 H 8.792642 6.997613 9.675238 8.071278 9.359617 40 H 11.137689 10.219860 12.371586 11.549131 12.566169 41 H 11.208169 9.474962 12.139389 10.552939 11.846583 42 H 9.168364 8.474665 10.279039 9.663570 10.509795 43 H 2.925933 4.318185 4.261153 5.319276 5.301289 44 H 9.617396 8.113526 10.319584 8.928807 10.008091 45 H 1.085243 3.402722 2.131484 3.871992 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872374 1.084810 3.406262 2.156616 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302546 3.269921 0.000000 34 H 9.937642 2.607890 1.781051 0.000000 35 H 8.238933 3.058901 4.231628 4.727258 0.000000 36 H 9.973938 2.502292 4.707791 4.531775 1.776983 37 H 9.043394 2.480503 4.849416 4.873000 1.774873 38 H 8.666337 4.031618 2.575996 3.457051 3.462725 39 H 10.507105 4.290947 4.522607 4.588537 3.514724 40 H 13.922614 4.492901 6.144048 4.650471 6.467528 41 H 12.990132 5.778976 6.599613 6.129393 5.550841 42 H 11.779496 4.885479 3.598459 2.547986 6.810826 43 H 6.636514 5.149126 4.649639 5.350334 5.912334 44 H 10.981552 6.956383 4.760065 5.184858 7.099866 45 H 4.581505 6.841122 5.911977 7.062814 6.674343 46 H 4.600254 5.557908 4.405767 5.942729 3.805759 47 H 2.671529 8.953387 7.688230 9.097366 8.165968 48 H 2.673887 8.037975 6.623106 8.282106 6.066549 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969683 4.804738 0.000000 39 H 3.118178 4.670083 2.432359 0.000000 40 H 4.977630 6.169029 6.054522 4.949560 0.000000 41 H 4.493116 6.262724 4.787556 2.503784 4.296846 42 H 6.390134 7.160927 4.508419 5.347933 4.604118 43 H 6.817052 5.601261 6.642718 8.325659 9.336507 44 H 7.238828 8.323602 3.674287 4.678562 7.084047 45 H 7.987609 6.718172 7.449223 9.299771 11.177814 46 H 5.511968 4.933186 4.312700 5.976718 9.459308 47 H 9.717385 8.516751 8.798566 10.733984 13.276862 48 H 7.828191 7.209762 6.383698 8.044740 11.889731 41 42 43 44 45 41 H 0.000000 42 H 6.216105 0.000000 43 H 10.467248 7.585162 0.000000 44 H 5.802062 4.162224 9.279736 0.000000 45 H 11.648119 9.216767 2.267007 10.098630 0.000000 46 H 8.453412 7.915402 4.784092 7.358606 4.293677 47 H 13.191748 11.096635 4.714175 11.250878 2.456484 48 H 10.495474 10.066018 6.340642 8.891011 4.956857 46 47 48 46 H 0.000000 47 H 4.956680 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757735 0.0628112 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735027622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3216 2901. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1473 492. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 -0.000000075 -0.000000971 -0.000000953 2 9 0.000000008 -0.000000828 -0.000000525 3 9 0.000000138 0.000000131 -0.000000168 4 8 0.000000025 0.000000349 -0.000000067 5 7 -0.000000080 -0.000000622 0.000000842 6 7 0.000000308 0.000000225 -0.000000378 7 7 0.000000007 0.000000065 0.000000887 8 7 -0.000000121 -0.000000427 0.000001235 9 7 0.000000009 0.000001131 0.000000271 10 6 0.000000183 -0.000000059 0.000000134 11 6 -0.000000016 0.000000048 -0.000000358 12 6 -0.000000091 -0.000000246 0.000000345 13 6 -0.000000061 0.000000033 -0.000000555 14 6 0.000000235 -0.000000029 -0.000001133 15 6 0.000000124 -0.000000565 -0.000000094 16 6 -0.000000300 -0.000000644 0.000000387 17 6 -0.000000046 0.000000482 -0.000000068 18 6 -0.000000310 -0.000000488 -0.000000556 19 6 0.000000504 -0.000000337 0.000000026 20 6 -0.000000206 0.000000457 0.000000076 21 6 -0.000000004 -0.000000802 0.000001255 22 6 0.000000380 -0.000000664 -0.000000379 23 6 -0.000000063 0.000000192 -0.000000771 24 6 0.000000139 0.000000077 -0.000000120 25 6 -0.000000545 0.000000094 0.000001870 26 6 0.000000245 -0.000000241 -0.000000205 27 6 -0.000000094 0.000000729 -0.000000417 28 6 -0.000000144 -0.000000058 0.000000289 29 6 -0.000000196 0.000000777 0.000000109 30 6 0.000000138 0.000000670 -0.000000202 31 6 -0.000000227 0.000000946 0.000000155 32 1 0.000000170 -0.000000356 -0.000000748 33 1 -0.000000054 -0.000000461 0.000000467 34 1 -0.000000030 -0.000000943 0.000000168 35 1 0.000000103 0.000000702 -0.000000748 36 1 0.000000138 0.000000465 -0.000000917 37 1 0.000000105 0.000000277 -0.000001239 38 1 -0.000000143 0.000000475 0.000000616 39 1 0.000000033 0.000000792 0.000000163 40 1 0.000000013 -0.000000750 -0.000000405 41 1 -0.000000056 0.000000882 -0.000000020 42 1 -0.000000181 -0.000000993 0.000001024 43 1 0.000000163 -0.000000996 -0.000000541 44 1 -0.000000215 0.000000192 0.000001771 45 1 0.000000064 -0.000000587 -0.000000469 46 1 0.000000041 0.000000689 0.000000001 47 1 0.000000095 -0.000000072 -0.000000166 48 1 -0.000000107 0.000001257 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001870 RMS 0.000000535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000085 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= 6.82D-12 DEPred=-2.36D-11 R=-2.89D-01 Trust test=-2.89D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00185 0.00290 0.00355 0.00381 0.00549 Eigenvalues --- 0.00605 0.00957 0.01253 0.01499 0.01678 Eigenvalues --- 0.01819 0.01976 0.02018 0.02068 0.02081 Eigenvalues --- 0.02136 0.02144 0.02169 0.02176 0.02188 Eigenvalues --- 0.02205 0.02211 0.02217 0.02239 0.02250 Eigenvalues --- 0.02268 0.02276 0.02298 0.02446 0.02468 Eigenvalues --- 0.02517 0.02581 0.02872 0.03179 0.03902 Eigenvalues --- 0.04851 0.04938 0.05302 0.05584 0.05638 Eigenvalues --- 0.05722 0.05840 0.06030 0.06519 0.06604 Eigenvalues --- 0.07125 0.08302 0.08336 0.09404 0.12479 Eigenvalues --- 0.14424 0.15078 0.15513 0.15981 0.15989 Eigenvalues --- 0.15996 0.16000 0.16005 0.16006 0.16017 Eigenvalues --- 0.16056 0.16081 0.16206 0.16888 0.17397 Eigenvalues --- 0.17779 0.18839 0.20783 0.22025 0.22360 Eigenvalues --- 0.22699 0.23216 0.23289 0.23978 0.24216 Eigenvalues --- 0.24560 0.24779 0.24888 0.25002 0.25077 Eigenvalues --- 0.25626 0.25687 0.25845 0.26877 0.27727 Eigenvalues --- 0.28510 0.28848 0.29428 0.31107 0.31872 Eigenvalues --- 0.32280 0.33071 0.34097 0.34462 0.34509 Eigenvalues --- 0.34532 0.34687 0.34823 0.35206 0.35332 Eigenvalues --- 0.35406 0.35423 0.35470 0.35516 0.35544 Eigenvalues --- 0.35621 0.35743 0.35931 0.35987 0.36056 Eigenvalues --- 0.36407 0.41321 0.42086 0.42479 0.42510 Eigenvalues --- 0.43094 0.44834 0.45129 0.45594 0.46425 Eigenvalues --- 0.46741 0.47363 0.47578 0.47737 0.47832 Eigenvalues --- 0.48956 0.49502 0.50328 0.51626 0.52688 Eigenvalues --- 0.53705 0.53912 0.56182 0.57335 0.61761 Eigenvalues --- 0.64286 0.66638 1.26802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-7.44297223D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84509634D-03 Quartic linear search produced a step of -0.58384. Iteration 1 RMS(Cart)= 0.00002830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 -0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 -0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 -0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 -0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 -0.00000 0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 -0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 -0.00000 0.00000 2.49726 R14 2.55473 -0.00000 -0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 -0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 -0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 -0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 -0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 -0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 -0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 -0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 -0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 -0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 -0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 -0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 -0.00000 0.00000 -0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 -0.00000 0.00000 2.27579 A6 1.95767 -0.00000 -0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 -0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 -0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 -0.00000 0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 -0.00000 -0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 -0.00000 -0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 -0.00000 0.00000 0.00000 1.90525 A20 1.87477 -0.00000 -0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 0.00000 0.00000 -0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 -0.00000 0.00000 1.89247 A25 1.94474 -0.00000 -0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 -0.00000 -0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 -0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 -0.00000 -0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 -0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 -0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 -0.00000 -0.00000 0.00000 -0.00000 2.11082 A38 2.18967 -0.00000 -0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 -0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 -0.00000 -0.00000 -0.00000 2.05251 A44 2.09703 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 -0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 -0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 -0.00000 -0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92864 -0.00000 -0.00000 0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 -0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 -0.00000 -0.00000 -0.00000 1.92268 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 0.00000 -0.00000 0.00000 -0.00000 2.25213 A60 2.06965 -0.00000 -0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 -0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 -0.00000 0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 -0.00000 -0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 -0.00000 0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 -0.00000 0.00000 2.07382 A72 2.10847 -0.00000 -0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 -0.00000 0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 -0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 0.00000 -0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 -0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 -0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 0.00000 -0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 -0.00000 -0.00000 0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00640 -0.00000 -0.00000 -0.00000 -0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D3 -0.00466 0.00000 -0.00000 -0.00000 -0.00000 -0.00466 D4 3.13229 -0.00000 -0.00000 0.00000 -0.00000 3.13228 D5 -2.79238 0.00000 0.00000 -0.00000 0.00000 -2.79238 D6 -0.71241 -0.00000 0.00000 -0.00000 0.00000 -0.71241 D7 1.41114 0.00000 0.00000 -0.00000 0.00000 1.41114 D8 3.10117 0.00000 0.00000 -0.00000 0.00000 3.10118 D9 0.00208 -0.00000 -0.00000 -0.00000 -0.00000 0.00207 D10 -0.99656 0.00000 0.00000 0.00000 0.00000 -0.99656 D11 1.08634 0.00000 0.00000 0.00000 0.00001 1.08635 D12 -3.13354 0.00000 0.00000 0.00000 0.00001 -3.13353 D13 2.09241 0.00000 0.00001 0.00000 0.00001 2.09242 D14 -2.10788 0.00000 0.00001 0.00000 0.00001 -2.10787 D15 -0.04457 0.00000 0.00001 0.00000 0.00001 -0.04456 D16 -0.00742 0.00000 0.00000 0.00000 0.00000 -0.00742 D17 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D18 -3.10075 0.00000 -0.00000 0.00000 -0.00000 -3.10075 D19 0.04737 -0.00000 -0.00000 0.00000 -0.00000 0.04737 D20 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D21 -3.12563 -0.00000 0.00000 -0.00000 -0.00000 -3.12564 D22 0.00253 -0.00000 -0.00000 -0.00000 -0.00000 0.00253 D23 -3.13361 0.00000 0.00000 -0.00000 0.00000 -3.13361 D24 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D25 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D26 0.00908 -0.00000 -0.00000 -0.00000 -0.00000 0.00908 D27 -3.13935 -0.00000 -0.00000 -0.00000 -0.00000 -3.13935 D28 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D29 3.13896 0.00000 -0.00000 0.00000 0.00000 3.13896 D30 -0.90346 0.00000 0.00000 0.00000 0.00000 -0.90346 D31 1.25886 0.00000 0.00000 0.00000 0.00000 1.25887 D32 -2.97454 0.00000 0.00000 0.00000 0.00000 -2.97454 D33 -2.97405 0.00000 0.00000 0.00000 0.00000 -2.97404 D34 -0.81172 0.00000 0.00000 0.00000 0.00000 -0.81172 D35 1.23806 0.00000 0.00000 0.00000 0.00000 1.23807 D36 1.19295 0.00000 0.00000 0.00000 0.00000 1.19296 D37 -2.92791 0.00000 0.00000 0.00000 0.00000 -2.92790 D38 -0.87812 0.00000 0.00000 0.00000 0.00000 -0.87812 D39 1.17325 -0.00000 -0.00000 0.00000 -0.00000 1.17325 D40 -0.91099 -0.00000 -0.00000 0.00000 -0.00000 -0.91099 D41 -3.01159 0.00000 -0.00000 0.00000 -0.00000 -3.01159 D42 -3.05882 -0.00000 -0.00000 0.00000 -0.00000 -3.05882 D43 1.14012 -0.00000 -0.00000 -0.00000 -0.00000 1.14012 D44 -0.96048 -0.00000 -0.00000 0.00000 -0.00000 -0.96048 D45 -0.95436 -0.00000 -0.00000 0.00000 -0.00000 -0.95436 D46 -3.03860 -0.00000 -0.00000 -0.00000 -0.00000 -3.03860 D47 1.14399 0.00000 -0.00000 0.00000 -0.00000 1.14398 D48 -3.08297 0.00000 -0.00000 0.00000 -0.00000 -3.08297 D49 0.06581 -0.00000 -0.00000 -0.00000 -0.00000 0.06581 D50 1.14054 0.00000 -0.00000 0.00000 -0.00000 1.14054 D51 -1.99387 -0.00000 -0.00000 -0.00000 -0.00000 -1.99387 D52 -0.97178 0.00000 0.00000 0.00000 0.00000 -0.97178 D53 2.17700 0.00000 -0.00000 0.00000 -0.00000 2.17700 D54 1.12402 0.00000 0.00000 0.00000 0.00001 1.12403 D55 -0.97687 0.00000 0.00000 0.00000 0.00001 -0.97686 D56 -3.06857 0.00000 0.00001 0.00000 0.00001 -3.06856 D57 -1.06572 -0.00000 0.00000 0.00000 0.00001 -1.06571 D58 3.11658 -0.00000 0.00000 0.00000 0.00001 3.11659 D59 1.02488 0.00000 0.00000 0.00000 0.00001 1.02489 D60 -3.11802 0.00000 0.00000 0.00000 0.00001 -3.11801 D61 1.06428 0.00000 0.00000 0.00000 0.00001 1.06429 D62 -1.02742 0.00000 0.00000 0.00000 0.00001 -1.02741 D63 1.93173 0.00000 0.00002 0.00000 0.00002 1.93175 D64 -1.23354 0.00000 0.00002 0.00000 0.00002 -1.23352 D65 -2.17805 0.00000 0.00002 0.00000 0.00002 -2.17803 D66 0.93985 0.00000 0.00002 0.00000 0.00002 0.93988 D67 -0.10691 0.00000 0.00002 0.00000 0.00002 -0.10689 D68 3.01100 0.00000 0.00002 0.00000 0.00002 3.01102 D69 0.00175 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D70 -3.13958 -0.00000 -0.00000 -0.00000 -0.00000 -3.13958 D71 3.13644 0.00000 0.00000 0.00000 0.00000 3.13644 D72 -0.00489 -0.00000 -0.00000 0.00000 0.00000 -0.00489 D73 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D74 0.00604 0.00000 0.00000 0.00000 0.00000 0.00604 D75 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12884 -0.00000 -0.00000 -0.00000 -0.00000 -3.12884 D77 -3.13908 -0.00000 -0.00000 -0.00000 -0.00000 -3.13908 D78 0.00275 -0.00000 -0.00000 -0.00000 -0.00000 0.00275 D79 0.00225 0.00000 -0.00000 -0.00000 -0.00000 0.00225 D80 -3.13910 0.00000 -0.00000 -0.00000 -0.00000 -3.13910 D81 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D82 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D83 3.13218 0.00000 0.00000 0.00000 0.00000 3.13218 D84 -0.00882 0.00000 -0.00000 0.00000 0.00000 -0.00882 D85 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D86 -3.13413 0.00000 0.00000 -0.00000 0.00000 -3.13412 D87 3.13798 -0.00000 -0.00000 0.00000 -0.00000 3.13798 D88 0.00153 -0.00000 0.00000 -0.00000 0.00000 0.00153 D89 -3.03443 0.00000 0.00003 -0.00001 0.00002 -3.03442 D90 0.10803 0.00000 0.00003 -0.00001 0.00002 0.10805 D91 0.11333 0.00000 0.00003 -0.00001 0.00002 0.11335 D92 -3.02739 0.00000 0.00003 -0.00001 0.00002 -3.02738 D93 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D94 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D95 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D96 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D97 3.14082 -0.00000 -0.00000 0.00000 0.00000 3.14082 D98 -0.00264 0.00000 -0.00000 0.00000 0.00000 -0.00264 D99 -0.00135 -0.00000 -0.00000 0.00000 0.00000 -0.00135 D100 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D101 -3.13561 0.00000 0.00000 -0.00000 0.00000 -3.13561 D102 0.01473 0.00000 0.00000 -0.00000 0.00000 0.01473 D103 0.00511 0.00000 0.00000 -0.00000 0.00000 0.00511 D104 -3.12773 0.00000 0.00000 -0.00000 0.00000 -3.12773 D105 3.13649 -0.00000 -0.00000 0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 -0.00000 0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 -0.00000 0.00000 -0.00000 -0.00426 D108 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D109 -0.00249 -0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 0.00000 -0.00000 0.00000 -0.00000 3.13048 D112 -0.00704 -0.00000 -0.00000 0.00000 -0.00000 -0.00704 D113 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14036 -0.00000 0.00000 -0.00000 0.00000 3.14037 D116 -0.00007 0.00000 0.00000 -0.00000 0.00000 -0.00007 D117 -0.00106 -0.00000 -0.00000 0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 -0.00000 0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 -0.00000 0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 -0.00000 0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14084 -0.00000 0.00000 -0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 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 0.000028 0.000004 NO Predicted change in Energy=-1.765350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726718 2.571938 2 9 0 -3.562987 -1.071727 1.753730 3 9 0 -7.004186 -1.083831 -1.411507 4 8 0 -0.860875 0.258432 -1.269403 5 7 0 -2.103447 2.031832 0.710586 6 7 0 1.541895 -1.033029 0.241347 7 7 0 -1.798964 2.729501 -0.403084 8 7 0 -3.482894 3.731117 0.711415 9 7 0 8.620909 0.986209 -1.665597 10 6 0 -1.547674 -0.221127 -0.144935 11 6 0 -0.889167 -1.576763 0.259136 12 6 0 -1.407279 0.798720 1.007981 13 6 0 -3.027265 -0.455957 -0.471874 14 6 0 -0.801481 -2.524469 -0.938163 15 6 0 0.471841 -1.400760 0.874602 16 6 0 -3.961824 -0.867181 0.477992 17 6 0 -3.505984 -0.269879 -1.770082 18 6 0 2.641013 -0.979577 1.066899 19 6 0 -5.299324 -1.084668 0.194702 20 6 0 -4.839758 -0.476109 -2.105839 21 6 0 -3.110421 2.639874 1.357015 22 6 0 2.392180 -1.322869 2.372487 23 6 0 -5.716754 -0.880300 -1.111864 24 6 0 3.933576 -0.568408 0.501218 25 6 0 -2.655859 3.736681 -0.357987 26 6 0 5.117455 -0.612721 1.250850 27 6 0 3.990425 -0.117231 -0.824682 28 6 0 6.322808 -0.213596 0.698910 29 6 0 5.191543 0.283509 -1.386920 30 6 0 6.367423 0.238932 -0.627060 31 6 0 7.609983 0.651008 -1.200513 32 1 0 -1.538710 -2.019642 1.021260 33 1 0 -0.345896 1.022472 1.144169 34 1 0 -1.815374 0.405588 1.939299 35 1 0 -0.137767 -2.106988 -1.696571 36 1 0 -1.789397 -2.680581 -1.379114 37 1 0 -0.406959 -3.493551 -0.621790 38 1 0 -1.036871 1.216803 -1.329807 39 1 0 -2.794837 0.038108 -2.528391 40 1 0 -5.988627 -1.401954 0.967902 41 1 0 -5.200510 -0.328863 -3.117465 42 1 0 -3.527694 2.261431 2.279961 43 1 0 3.074638 -1.355135 3.209626 44 1 0 -2.674822 4.499368 -1.124207 45 1 0 5.104028 -0.969978 2.275516 46 1 0 3.073660 -0.085940 -1.403037 47 1 0 7.234560 -0.252419 1.285437 48 1 0 5.227029 0.633203 -2.413312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732541 4.675545 0.000000 4 O 4.610889 4.267325 6.289843 0.000000 5 N 5.067336 3.584758 6.182870 2.934159 0.000000 6 N 2.560374 5.324342 8.704597 3.118260 4.785612 7 N 5.929266 4.713062 6.530907 2.781492 1.348967 8 N 7.147333 4.915297 6.331668 4.781021 2.188708 9 N 9.349953 12.820851 15.763667 9.517923 11.034101 10 C 3.857817 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104542 6.358261 2.388551 3.834090 12 C 3.665465 2.949880 6.381480 2.403528 1.446949 13 C 5.007366 2.370545 4.134372 2.416537 2.905296 14 C 3.915880 4.121002 6.385377 2.803175 5.017307 15 C 1.749067 4.142580 7.824176 3.020896 4.294381 16 C 5.218507 1.352190 3.587912 3.733132 3.451368 17 C 6.245473 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242583 9.959078 4.387961 5.630759 19 C 6.522255 2.333582 2.342320 4.862854 4.493589 20 C 7.387963 4.108671 2.352906 4.131669 4.659337 21 C 5.947331 3.760078 6.057401 4.198785 1.342230 22 C 1.712244 5.992490 10.132494 5.132860 5.850350 23 C 7.481951 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617123 11.115701 5.177405 6.576529 25 C 7.068711 5.329448 6.576867 4.018813 2.086508 26 C 4.705983 8.707103 12.419511 6.546069 7.708889 27 C 4.969022 8.038239 11.052608 4.886104 6.641596 28 C 6.079707 9.978876 13.521092 7.463402 8.720313 29 C 6.287104 9.399050 12.272165 6.053611 7.789290 30 C 6.764803 10.295583 13.459754 7.256809 8.761246 31 C 8.190137 11.684632 14.718292 8.480230 9.995484 32 H 2.772006 2.352180 6.055206 3.300942 4.102425 33 H 3.282722 3.886761 7.436452 2.583465 2.072628 34 H 3.387938 2.295876 6.353742 3.350894 2.058493 35 H 4.374434 4.970762 6.948080 2.510094 5.175726 36 H 4.787455 3.943189 5.453868 3.084151 5.164524 37 H 3.825920 4.633448 7.067800 3.834426 5.931540 38 H 5.200583 4.596394 6.395970 0.976267 2.442348 39 H 6.451723 4.489805 4.497199 2.318145 3.865737 40 H 6.925030 2.571051 2.606560 5.835774 5.191505 41 H 8.343609 5.192482 2.594902 4.753175 5.460646 42 H 5.848576 3.374627 6.074843 4.870514 2.131697 43 H 2.448293 6.801325 11.091040 6.176857 6.673029 44 H 8.005515 6.333124 7.070929 4.614869 3.127565 45 H 4.438825 8.683303 12.657643 7.046667 7.962887 46 H 4.892590 7.414987 10.127134 3.951838 5.979532 47 H 6.782687 10.838707 14.515737 8.504366 9.630505 48 H 7.110079 9.876001 12.391708 6.205768 8.090165 6 7 8 9 10 6 N 0.000000 7 N 5.072796 0.000000 8 N 6.940213 2.254099 0.000000 9 N 7.604353 10.639867 12.636722 0.000000 10 C 3.217737 2.972540 4.483151 10.352301 0.000000 11 C 2.491190 4.450862 5.924995 10.035685 1.560337 12 C 3.555370 2.423311 3.604869 10.380160 1.545644 13 C 4.660356 3.414761 4.374855 11.797660 1.533371 14 C 3.017789 5.374522 7.003102 10.081441 2.547822 15 C 1.296632 4.883451 6.480951 8.863269 2.551359 16 C 5.511300 4.288400 4.629060 12.897876 2.575567 17 C 5.487196 3.711991 4.708113 12.192219 2.545282 18 C 1.375665 5.969213 7.734290 6.862215 4.425933 19 C 6.841573 5.211310 5.172832 14.195849 3.864704 20 C 6.822386 4.735160 5.242018 13.547020 3.840310 21 C 6.031499 2.196793 1.321494 12.226810 3.589340 22 C 2.312736 6.456871 7.925808 7.773997 4.803508 23 C 7.385289 5.374207 5.438717 14.469245 4.330207 24 C 2.450213 6.675026 8.575204 5.392867 5.530119 25 C 6.382043 1.323146 1.351902 11.680772 4.115545 26 C 3.739035 7.857658 9.650177 4.830780 6.820960 27 C 2.823190 6.465187 8.545166 4.833850 5.580625 28 C 4.872161 8.708581 10.569423 3.508802 7.915592 29 C 4.207666 7.471144 9.567386 3.511695 6.871261 30 C 5.065346 8.540666 10.536395 2.591367 7.943101 31 C 6.460390 9.668729 11.670239 1.162168 9.259457 32 H 3.327431 4.964962 6.078411 10.930334 2.143536 33 H 2.933245 2.723848 4.167108 9.396792 2.156988 34 H 4.027893 3.299636 3.917584 11.056600 2.192822 35 H 2.780320 5.274875 7.146449 9.288876 2.819908 36 H 4.054359 5.497427 6.953280 11.040919 2.762343 37 H 3.255336 6.380587 7.964587 10.132136 3.498196 38 H 3.765675 1.930766 4.058496 9.666367 1.931964 39 H 5.256046 3.571034 4.960653 11.487496 2.702495 40 H 7.574480 6.041672 5.717771 15.035863 4.728089 41 H 7.565546 5.319019 5.839003 13.959547 4.710706 42 H 6.380450 3.225883 2.149958 12.836750 3.995459 43 H 3.356149 7.313544 8.666732 7.746664 5.822784 44 H 7.088925 2.102278 2.147719 11.841830 4.951011 45 H 4.102512 8.277218 9.913724 5.632716 7.117899 46 H 2.438704 5.715688 7.875864 5.656006 4.791432 47 H 5.840026 9.661651 11.448226 3.487801 8.898009 48 H 4.837743 7.602635 9.758265 3.493153 7.195277 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074132 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839254 4.483235 17 C 3.559972 3.641991 1.396117 3.617956 4.908802 18 C 3.670325 4.422045 5.896726 4.272907 2.218035 19 C 4.437994 4.399613 2.449868 4.856646 5.819668 20 C 4.734101 4.806556 2.440365 4.676209 6.160447 21 C 4.890740 2.532265 3.596654 6.104874 5.421443 22 C 3.911260 4.560581 6.181610 4.754336 2.436683 23 C 5.066586 5.087674 2.796963 5.185882 6.520402 24 C 4.932974 5.536296 7.029428 5.321537 3.579921 25 C 5.633358 3.472238 4.210596 6.555709 6.139632 26 C 6.163796 6.680067 8.326393 6.593964 4.726975 27 C 5.207236 5.773458 7.034712 5.363770 4.112838 28 C 7.352837 7.802214 9.426205 7.666527 5.972774 29 C 6.568497 7.038852 8.302586 6.633435 5.497893 30 C 7.532608 7.964465 9.421630 7.689366 6.300909 31 C 8.906688 9.284949 10.719484 8.994733 7.711610 32 H 1.094934 2.821456 2.624949 2.153531 2.108753 33 H 2.799009 1.093227 3.462237 4.138171 2.571656 34 H 2.758718 1.090160 2.832789 4.230012 3.102874 35 H 2.161141 4.167661 3.546123 1.090867 2.735198 36 H 2.170873 4.236717 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769073 3.739956 39 H 3.742952 3.874245 2.127765 3.615120 4.931722 40 H 5.151446 5.082649 3.426008 5.639114 6.461142 41 H 5.616615 5.716585 3.426120 5.377871 7.018627 42 H 5.077134 2.872910 3.899643 6.379138 5.602049 43 H 4.946339 5.438190 7.182979 5.796188 3.496994 44 H 6.482404 4.455074 5.010488 7.271747 6.979129 45 H 6.352351 6.865278 8.598273 6.900667 4.858527 46 H 4.548557 5.164731 6.182659 4.602092 3.699440 47 H 8.294705 8.709951 10.413194 8.642023 6.871814 48 H 7.030916 7.466370 8.549200 6.963468 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630000 6.807180 0.000000 19 C 1.384363 2.782145 7.988788 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714432 4.289740 6.801734 4.473755 4.969036 22 C 6.646061 7.284092 1.372708 7.997420 8.548294 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901085 7.784277 1.469617 9.252401 9.152959 25 C 4.857978 4.332348 7.233964 5.526190 5.056877 26 C 9.115666 9.143701 2.510216 10.480814 10.508669 27 C 8.093061 7.557329 2.478433 9.395452 8.929854 28 C 10.307746 10.134309 3.778591 11.665631 11.512533 29 C 9.412020 8.723533 3.757901 10.697277 10.085677 30 C 10.446912 9.952363 4.270877 11.770310 11.326914 31 C 11.791056 11.168579 5.700055 13.099978 12.533398 32 H 2.737661 3.837112 4.307424 3.962271 4.801892 33 H 4.133946 4.488784 3.596637 5.466075 5.744832 34 H 2.891816 4.132060 4.747542 4.171617 5.127127 35 H 4.570477 3.837351 4.077921 5.591398 4.993595 36 H 3.384775 2.985132 5.339001 4.164544 3.833084 37 H 4.554603 4.616773 4.296728 5.514038 5.563907 38 H 4.020756 2.915576 4.908678 5.078327 4.234398 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640538 1.083350 3.409542 41 H 3.840761 2.165719 8.911891 3.398744 1.084071 42 H 3.636450 4.776070 7.073089 4.322425 5.333937 43 H 7.563843 8.323452 2.218187 8.904278 9.574159 44 H 5.746586 4.884024 7.942158 6.309436 5.514156 45 H 9.242907 9.538831 2.743590 10.610027 10.877457 46 H 7.324387 6.592440 2.662020 8.582371 7.954141 47 H 11.242282 11.166726 4.655877 12.608751 12.543522 48 H 9.749144 8.803113 4.626057 10.979842 10.132389 21 22 23 24 25 21 C 0.000000 22 C 6.856612 0.000000 23 C 5.027918 8.836932 0.000000 24 C 7.787384 2.539047 9.789186 0.000000 25 C 2.085868 7.650963 5.590520 7.917870 0.000000 26 C 8.848083 3.031419 11.092073 1.401956 9.051523 27 C 7.923600 3.772246 9.741358 1.401714 7.696982 28 C 9.877307 4.413749 12.193213 2.423510 9.866011 29 C 9.055619 4.954799 10.973652 2.423491 8.635092 30 C 9.976502 5.219106 12.145577 2.801503 9.681232 31 C 11.199268 6.624801 13.414719 4.230701 10.752616 32 H 4.928904 4.214641 4.827460 5.685283 6.023753 33 H 3.209967 3.808733 6.128323 4.610658 3.867730 34 H 2.647307 4.569325 5.117017 6.005595 4.132810 35 H 6.379166 4.855172 5.742103 4.875791 6.502389 36 H 6.126887 5.779574 4.328575 6.383521 6.555509 37 H 6.988797 4.638182 5.938280 5.353303 7.576503 38 H 3.680184 5.649364 5.132898 5.589720 3.148863 39 H 4.686700 7.264709 3.374555 7.403913 4.290618 40 H 4.977133 8.498060 2.161358 9.968084 6.266649 41 H 5.762191 9.422131 2.143135 9.827704 5.533409 42 H 1.081279 6.921031 5.115362 8.175723 3.145668 43 H 7.592576 1.080552 9.807615 2.948251 8.455356 44 H 3.131122 8.473477 6.180156 8.485003 1.081269 45 H 9.019525 2.736431 11.338946 2.163181 9.450070 46 H 7.300056 4.031004 8.831034 2.144392 6.966488 47 H 10.741932 5.077026 13.186273 3.407542 10.790465 48 H 9.367772 5.896309 11.124335 3.407547 8.717560 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807104 6.131721 8.072742 7.510003 8.386003 33 H 5.703809 4.896833 6.796891 6.133165 6.987119 34 H 7.040954 6.451374 8.255420 7.757289 8.577420 35 H 6.207856 4.664899 7.145788 5.849094 6.997477 36 H 7.674461 6.347007 8.729952 7.584155 8.696140 37 H 6.505775 5.547764 7.602113 6.796679 7.734579 38 H 6.919731 5.225754 7.767020 6.298209 7.501577 39 H 8.792644 6.997608 9.675239 8.071272 9.359614 40 H 11.137684 10.219850 12.371579 11.549120 12.566160 41 H 11.208173 9.474962 12.139392 10.552940 11.846584 42 H 9.168337 8.474605 10.279000 9.663502 10.509738 43 H 2.925932 4.318183 4.261151 5.319274 5.301286 44 H 9.617376 8.113459 10.319550 8.928728 10.008030 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302502 3.269919 0.000000 34 H 9.937606 2.607888 1.781051 0.000000 35 H 8.238947 3.058901 4.231624 4.727256 0.000000 36 H 9.973953 2.502295 4.707786 4.531774 1.776983 37 H 9.043432 2.480500 4.849413 4.872997 1.774874 38 H 8.666310 4.031617 2.575999 3.457050 3.462729 39 H 10.507101 4.290945 4.522607 4.588533 3.514738 40 H 13.922603 4.492899 6.144048 4.650468 6.467539 41 H 12.990134 5.778975 6.599614 6.129390 5.550859 42 H 11.779431 4.885486 3.598455 2.547988 6.810836 43 H 6.636511 5.149126 4.649643 5.350336 5.912326 44 H 10.981481 6.956383 4.760066 5.184858 7.099872 45 H 4.581505 6.841120 5.911977 7.062814 6.674329 46 H 4.600254 5.557911 4.405701 5.942682 3.805793 47 H 2.671529 8.953387 7.688213 9.097352 8.165965 48 H 2.673887 8.037978 6.623043 8.282057 6.066580 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969676 4.804739 0.000000 39 H 3.118175 4.670086 2.432358 0.000000 40 H 4.977640 6.169029 6.054523 4.949560 0.000000 41 H 4.493120 6.262729 4.787556 2.503785 4.296846 42 H 6.390147 7.160933 4.508422 5.347942 4.604137 43 H 6.817051 5.601258 6.642727 8.325665 9.336503 44 H 7.238827 8.323604 3.674287 4.678565 7.084054 45 H 7.987602 6.718168 7.449229 9.299775 11.177810 46 H 5.511992 4.933241 4.312653 5.976710 9.459297 47 H 9.717386 8.516764 8.798561 10.733987 13.276857 48 H 7.828215 7.209818 6.383652 8.044731 11.889719 41 42 43 44 45 41 H 0.000000 42 H 6.216120 0.000000 43 H 10.467253 7.585157 0.000000 44 H 5.802067 4.162224 9.279741 0.000000 45 H 11.648123 9.216758 2.267008 10.098632 0.000000 46 H 8.453411 7.915333 4.784089 7.358522 4.293678 47 H 13.191753 11.096604 4.714174 11.250854 2.456485 48 H 10.495473 10.065937 6.340639 8.890909 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757729 0.0628114 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1739082664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1882. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1619 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1882. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2358 2250. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000143 -0.000000926 -0.000000612 2 9 0.000000095 -0.000000879 -0.000000302 3 9 0.000000023 0.000000123 -0.000000266 4 8 -0.000000046 0.000000438 0.000000159 5 7 -0.000000173 -0.000000360 0.000000905 6 7 0.000000091 -0.000000017 -0.000000400 7 7 -0.000000120 0.000000033 0.000001067 8 7 -0.000000230 -0.000000539 0.000001571 9 7 -0.000000098 0.000001135 0.000000274 10 6 -0.000000015 -0.000000051 -0.000000028 11 6 0.000000067 -0.000000160 -0.000000563 12 6 -0.000000046 -0.000000484 0.000000358 13 6 -0.000000001 -0.000000001 -0.000000060 14 6 0.000000124 0.000000321 -0.000000906 15 6 0.000000084 -0.000000307 -0.000000505 16 6 0.000000060 -0.000000407 -0.000000292 17 6 0.000000002 0.000000465 0.000000027 18 6 0.000000063 -0.000000238 -0.000000388 19 6 0.000000069 -0.000000388 -0.000000286 20 6 -0.000000008 0.000000518 -0.000000073 21 6 -0.000000142 -0.000000689 0.000001087 22 6 0.000000107 -0.000000782 -0.000000497 23 6 0.000000030 0.000000078 -0.000000179 24 6 0.000000036 0.000000036 -0.000000244 25 6 -0.000000217 -0.000000014 0.000001491 26 6 0.000000021 -0.000000180 -0.000000270 27 6 -0.000000027 0.000000521 -0.000000041 28 6 0.000000030 0.000000101 -0.000000128 29 6 -0.000000062 0.000000826 0.000000043 30 6 -0.000000056 0.000000599 0.000000039 31 6 0.000000008 0.000000911 0.000000138 32 1 0.000000125 -0.000000489 -0.000000708 33 1 -0.000000042 -0.000000454 0.000000429 34 1 0.000000010 -0.000000850 0.000000225 35 1 0.000000088 0.000000636 -0.000000762 36 1 0.000000131 0.000000417 -0.000000952 37 1 0.000000193 0.000000209 -0.000001285 38 1 -0.000000088 0.000000447 0.000000514 39 1 -0.000000054 0.000000797 0.000000095 40 1 0.000000094 -0.000000722 -0.000000405 41 1 -0.000000040 0.000000882 -0.000000007 42 1 -0.000000089 -0.000001075 0.000000929 43 1 0.000000122 -0.000001047 -0.000000531 44 1 -0.000000284 0.000000272 0.000001790 45 1 0.000000085 -0.000000564 -0.000000419 46 1 -0.000000027 0.000000705 -0.000000046 47 1 0.000000038 -0.000000061 -0.000000176 48 1 -0.000000074 0.000001216 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001790 RMS 0.000000507 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 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 20 101 DE= -3.77D-11 DEPred=-1.77D-11 R= 2.14D+00 Trust test= 2.14D+00 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 Eigenvalues --- 0.00172 0.00236 0.00304 0.00382 0.00549 Eigenvalues --- 0.00580 0.00960 0.01261 0.01500 0.01682 Eigenvalues --- 0.01820 0.01965 0.02021 0.02068 0.02081 Eigenvalues --- 0.02137 0.02144 0.02174 0.02176 0.02187 Eigenvalues --- 0.02206 0.02211 0.02218 0.02239 0.02250 Eigenvalues --- 0.02269 0.02276 0.02298 0.02446 0.02470 Eigenvalues --- 0.02518 0.02590 0.02868 0.03177 0.03906 Eigenvalues --- 0.04868 0.04943 0.05333 0.05587 0.05639 Eigenvalues --- 0.05722 0.05864 0.06042 0.06534 0.06621 Eigenvalues --- 0.07174 0.08289 0.08331 0.09404 0.12504 Eigenvalues --- 0.14635 0.15055 0.15377 0.15981 0.15988 Eigenvalues --- 0.15992 0.16000 0.16005 0.16006 0.16017 Eigenvalues --- 0.16037 0.16062 0.16197 0.16856 0.17311 Eigenvalues --- 0.17843 0.18845 0.21039 0.22037 0.22336 Eigenvalues --- 0.22705 0.23143 0.23275 0.24020 0.24231 Eigenvalues --- 0.24539 0.24794 0.24830 0.24997 0.25091 Eigenvalues --- 0.25458 0.25692 0.25852 0.26851 0.27695 Eigenvalues --- 0.28451 0.28835 0.29453 0.31055 0.31882 Eigenvalues --- 0.32314 0.33100 0.34039 0.34449 0.34499 Eigenvalues --- 0.34512 0.34648 0.34826 0.35224 0.35334 Eigenvalues --- 0.35405 0.35425 0.35470 0.35514 0.35559 Eigenvalues --- 0.35616 0.35731 0.35924 0.36003 0.36059 Eigenvalues --- 0.36415 0.41247 0.42041 0.42467 0.42537 Eigenvalues --- 0.43099 0.44583 0.45142 0.45596 0.46368 Eigenvalues --- 0.46715 0.46909 0.47530 0.47751 0.47817 Eigenvalues --- 0.48891 0.49453 0.49991 0.51646 0.52703 Eigenvalues --- 0.53748 0.53979 0.56284 0.57326 0.61759 Eigenvalues --- 0.64266 0.66869 1.26881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-4.62349700D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71941912D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 -0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 -0.00000 0.00000 0.00000 0.00000 1.94473 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 -0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 -0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A32 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 -0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 -0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 -0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 -0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 -0.00000 0.00000 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3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D124 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.160336D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726695 2.571940 2 9 0 -3.562989 -1.071739 1.753724 3 9 0 -7.004179 -1.083841 -1.411524 4 8 0 -0.860875 0.258452 -1.269393 5 7 0 -2.103464 2.031833 0.710602 6 7 0 1.541900 -1.033024 0.241345 7 7 0 -1.798981 2.729511 -0.403061 8 7 0 -3.482926 3.731106 0.711434 9 7 0 8.620924 0.986163 -1.665613 10 6 0 -1.547675 -0.221118 -0.144930 11 6 0 -0.889164 -1.576753 0.259134 12 6 0 -1.407288 0.798723 1.007993 13 6 0 -3.027264 -0.455952 -0.471874 14 6 0 -0.801474 -2.524452 -0.938170 15 6 0 0.471844 -1.400748 0.874601 16 6 0 -3.961824 -0.867186 0.477986 17 6 0 -3.505980 -0.269869 -1.770083 18 6 0 2.641017 -0.979568 1.066899 19 6 0 -5.299322 -1.084679 0.194691 20 6 0 -4.839752 -0.476104 -2.105845 21 6 0 -3.110447 2.639862 1.357030 22 6 0 2.392180 -1.322851 2.372488 23 6 0 -5.716749 -0.880305 -1.111875 24 6 0 3.933582 -0.568408 0.501216 25 6 0 -2.655884 3.736683 -0.357963 26 6 0 5.117455 -0.612692 1.250858 27 6 0 3.990438 -0.117271 -0.824697 28 6 0 6.322810 -0.213579 0.698914 29 6 0 5.191559 0.283458 -1.386939 30 6 0 6.367434 0.238908 -0.627069 31 6 0 7.609997 0.650972 -1.200526 32 1 0 -1.538705 -2.019640 1.021255 33 1 0 -0.345907 1.022481 1.144184 34 1 0 -1.815383 0.405584 1.939308 35 1 0 -0.137764 -2.106962 -1.696578 36 1 0 -1.789389 -2.680568 -1.379120 37 1 0 -0.406944 -3.493533 -0.621804 38 1 0 -1.036875 1.216822 -1.329792 39 1 0 -2.794832 0.038126 -2.528388 40 1 0 -5.988625 -1.401973 0.967887 41 1 0 -5.200501 -0.328854 -3.117472 42 1 0 -3.527721 2.261409 2.279970 43 1 0 3.074638 -1.355114 3.209628 44 1 0 -2.674850 4.499375 -1.124178 45 1 0 5.104022 -0.969915 2.275536 46 1 0 3.073678 -0.086002 -1.403060 47 1 0 7.234558 -0.252379 1.285449 48 1 0 5.227051 0.633120 -2.413342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429020 0.000000 3 F 8.732540 4.675546 0.000000 4 O 4.610880 4.267325 6.289843 0.000000 5 N 5.067323 3.584756 6.182868 2.934159 0.000000 6 N 2.560374 5.324348 8.704598 3.118264 4.785628 7 N 5.929253 4.713061 6.530906 2.781493 1.348967 8 N 7.147320 4.915292 6.331658 4.781019 2.188708 9 N 9.349954 12.820864 15.763671 9.517934 11.034143 10 C 3.857810 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104542 6.358260 2.388550 3.834090 12 C 3.665453 2.949879 6.381480 2.403527 1.446949 13 C 5.007362 2.370545 4.134373 2.416537 2.905294 14 C 3.915887 4.121000 6.385372 2.803176 5.017307 15 C 1.749068 4.142582 7.824175 3.020893 4.294383 16 C 5.218505 1.352190 3.587912 3.733132 3.451366 17 C 6.245469 3.614341 3.609503 2.743427 3.663152 18 C 2.536987 6.242589 9.959079 4.387961 5.630771 19 C 6.522254 2.333582 2.342320 4.862854 4.493587 20 C 7.387961 4.108671 2.352906 4.131669 4.659335 21 C 5.947319 3.760072 6.057393 4.198783 1.342230 22 C 1.712244 5.992493 10.132494 5.132854 5.850349 23 C 7.481949 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617131 11.115703 5.177409 6.576550 25 C 7.068698 5.329445 6.576862 4.018813 2.086508 26 C 4.705983 8.707107 12.419511 6.546067 7.708895 27 C 4.969023 8.038254 11.052612 4.886120 6.641644 28 C 6.079708 9.978882 13.521093 7.463403 8.720327 29 C 6.287105 9.399066 12.272169 6.053627 7.789343 30 C 6.764804 10.295594 13.459757 7.256818 8.761281 31 C 8.190138 11.684645 14.718295 8.480241 9.995524 32 H 2.772008 2.352181 6.055208 3.300943 4.102425 33 H 3.282708 3.886761 7.436452 2.583463 2.072628 34 H 3.387926 2.295877 6.353744 3.350894 2.058493 35 H 4.374442 4.970758 6.948070 2.510092 5.175724 36 H 4.787460 3.943184 5.453862 3.084156 5.164524 37 H 3.825932 4.633448 7.067799 3.834425 5.931540 38 H 5.200572 4.596393 6.395971 0.976267 2.442348 39 H 6.451719 4.489805 4.497198 2.318146 3.865736 40 H 6.925030 2.571051 2.606560 5.835774 5.191503 41 H 8.343606 5.192482 2.594902 4.753175 5.460644 42 H 5.848564 3.374619 6.074832 4.870511 2.131696 43 H 2.448292 6.801327 11.091041 6.176851 6.673026 44 H 8.005502 6.333121 7.070924 4.614869 3.127565 45 H 4.438826 8.683303 12.657643 7.046659 7.962874 46 H 4.892590 7.415006 10.127140 3.951864 5.979598 47 H 6.782687 10.838711 14.515737 8.504364 9.630510 48 H 7.110080 9.876020 12.391714 6.205791 8.090233 6 7 8 9 10 6 N 0.000000 7 N 5.072811 0.000000 8 N 6.940230 2.254099 0.000000 9 N 7.604353 10.639911 12.636781 0.000000 10 C 3.217744 2.972540 4.483149 10.352314 0.000000 11 C 2.491190 4.450863 5.924993 10.035684 1.560337 12 C 3.555385 2.423311 3.604869 10.380190 1.545644 13 C 4.660360 3.414760 4.374848 11.797669 1.533370 14 C 3.017783 5.374522 7.003098 10.081427 2.547822 15 C 1.296631 4.883452 6.480953 8.863269 2.551358 16 C 5.511304 4.288399 4.629053 12.897886 2.575566 17 C 5.487198 3.711990 4.708105 12.192224 2.545281 18 C 1.375665 5.969223 7.734305 6.862216 4.425936 19 C 6.841576 5.211309 5.172824 14.195858 3.864704 20 C 6.822386 4.735159 5.242009 13.547023 3.840310 21 C 6.031515 2.196793 1.321494 12.226861 3.589338 22 C 2.312736 6.456868 7.925809 7.773999 4.803506 23 C 7.385290 5.374207 5.438707 14.469250 4.330206 24 C 2.450213 6.675047 8.575231 5.392867 5.530125 25 C 6.382059 1.323146 1.351902 11.680827 4.115544 26 C 3.739036 7.857662 9.650187 4.830780 6.820961 27 C 2.823188 6.465239 8.545225 4.833850 5.580642 28 C 4.872162 8.708594 10.569444 3.508803 7.915596 29 C 4.207665 7.471201 9.567452 3.511694 6.871278 30 C 5.065346 8.540703 10.536442 2.591367 7.943112 31 C 6.460390 9.668771 11.670293 1.162167 9.259469 32 H 3.327431 4.964962 6.078409 10.930332 2.143537 33 H 2.933264 2.723846 4.167109 9.396826 2.156988 34 H 4.027906 3.299636 3.917584 11.056628 2.192823 35 H 2.780316 5.274874 7.146444 9.288864 2.819906 36 H 4.054355 5.497430 6.953276 11.040907 2.762345 37 H 3.255322 6.380587 7.964584 10.132108 3.498197 38 H 3.765683 1.930767 4.058496 9.666389 1.931965 39 H 5.256047 3.571034 4.960647 11.487499 2.702496 40 H 7.574483 6.041671 5.717762 15.035872 4.728088 41 H 7.565545 5.319019 5.838995 13.959547 4.710706 42 H 6.380466 3.225883 2.149958 12.836801 3.995455 43 H 3.356148 7.313539 8.666732 7.746667 5.822781 44 H 7.088940 2.102279 2.147719 11.841888 4.951010 45 H 4.102515 8.277203 9.913712 5.632716 7.117895 46 H 2.438702 5.715760 7.875941 5.656006 4.791456 47 H 5.840027 9.661654 11.448236 3.487802 8.898010 48 H 4.837741 7.602710 9.758351 3.493152 7.195298 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074129 0.000000 15 C 1.504035 2.895964 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839250 4.483236 17 C 3.559971 3.641991 1.396117 3.617952 4.908801 18 C 3.670326 4.422054 5.896728 4.272904 2.218035 19 C 4.437994 4.399613 2.449868 4.856641 5.819669 20 C 4.734100 4.806556 2.440365 4.676205 6.160445 21 C 4.890738 2.532265 3.596648 6.104870 5.421446 22 C 3.911260 4.560580 6.181609 4.754338 2.436683 23 C 5.066585 5.087674 2.796963 5.185877 6.520401 24 C 4.932974 5.536313 7.029433 5.321531 3.579920 25 C 5.633358 3.472238 4.210593 6.555707 6.139634 26 C 6.163797 6.680072 8.326393 6.593966 4.726976 27 C 5.207235 5.773496 7.034724 5.363750 4.112837 28 C 7.352838 7.802225 9.426207 7.666525 5.972775 29 C 6.568495 7.038891 8.302597 6.633415 5.497892 30 C 7.532608 7.964491 9.421638 7.689355 6.300909 31 C 8.906688 9.284978 10.719493 8.994720 7.711610 32 H 1.094934 2.821456 2.624950 2.153531 2.108753 33 H 2.799011 1.093227 3.462237 4.138173 2.571660 34 H 2.758719 1.090160 2.832790 4.230013 3.102877 35 H 2.161141 4.167662 3.546117 1.090867 2.735200 36 H 2.170873 4.236718 2.702656 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718685 38 H 3.217230 2.403591 2.737854 3.769074 3.739955 39 H 3.742952 3.874245 2.127766 3.615118 4.931721 40 H 5.151445 5.082649 3.426008 5.639109 6.461143 41 H 5.616613 5.716585 3.426120 5.377867 7.018626 42 H 5.077131 2.872910 3.899635 6.379132 5.602052 43 H 4.946338 5.438187 7.182977 5.796190 3.496994 44 H 6.482404 4.455074 5.010485 7.271746 6.979130 45 H 6.352355 6.865269 8.598270 6.900680 4.858530 46 H 4.548554 5.164782 6.182675 4.602061 3.699438 47 H 8.294706 8.709955 10.413195 8.642026 6.871815 48 H 7.030913 7.466419 8.549215 6.963440 6.128554 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630004 6.807180 0.000000 19 C 1.384363 2.782145 7.988791 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714425 4.289734 6.801748 4.473748 4.969029 22 C 6.646061 7.284090 1.372708 7.997421 8.548292 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901090 7.784279 1.469617 9.252405 9.152960 25 C 4.857973 4.332344 7.233977 5.526186 5.056872 26 C 9.115668 9.143699 2.510216 10.480816 10.508667 27 C 8.093073 7.557336 2.478433 9.395461 8.929858 28 C 10.307750 10.134309 3.778592 11.665634 11.512532 29 C 9.412032 8.723540 3.757901 10.697287 10.085681 30 C 10.446920 9.952368 4.270877 11.770317 11.326916 31 C 11.791066 11.168584 5.700056 13.099986 12.533401 32 H 2.737662 3.837114 4.307424 3.962273 4.801893 33 H 4.133946 4.488783 3.596650 5.466076 5.744831 34 H 2.891818 4.132062 4.747552 4.171619 5.127129 35 H 4.570471 3.837342 4.077921 5.591390 4.993585 36 H 3.384770 2.985131 5.338999 4.164537 3.833080 37 H 4.554603 4.616772 4.296720 5.514037 5.563906 38 H 4.020756 2.915576 4.908681 5.078327 4.234398 39 H 3.349589 1.084259 6.596230 3.866306 2.150505 40 H 2.152655 3.865446 8.640541 1.083350 3.409542 41 H 3.840760 2.165719 8.911890 3.398743 1.084071 42 H 3.636441 4.776062 7.073104 4.322414 5.333927 43 H 7.563844 8.323449 2.218187 8.904279 9.574157 44 H 5.746583 4.884021 7.942170 6.309432 5.514152 45 H 9.242906 9.538828 2.743591 10.610027 10.877454 46 H 7.324402 6.592451 2.662020 8.582383 7.954148 47 H 11.242284 11.166724 4.655877 12.608752 12.543520 48 H 9.749159 8.803124 4.626057 10.979854 10.132396 21 22 23 24 25 21 C 0.000000 22 C 6.856614 0.000000 23 C 5.027910 8.836932 0.000000 24 C 7.787410 2.539048 9.789189 0.000000 25 C 2.085868 7.650961 5.590515 7.917895 0.000000 26 C 8.848093 3.031419 11.092074 1.401956 9.051529 27 C 7.923654 3.772247 9.741364 1.401714 7.697039 28 C 9.877326 4.413750 12.193214 2.423510 9.866028 29 C 9.055678 4.954800 10.973659 2.423491 8.635157 30 C 9.976544 5.219107 12.145581 2.801504 9.681276 31 C 11.199316 6.624803 13.414724 4.230702 10.752667 32 H 4.928902 4.214641 4.827461 5.685282 6.023752 33 H 3.209969 3.808732 6.128322 4.610679 3.867729 34 H 2.647307 4.569324 5.117019 6.005611 4.132810 35 H 6.379162 4.855177 5.742093 4.875787 6.502385 36 H 6.126882 5.779575 4.328570 6.383516 6.555509 37 H 6.988795 4.638183 5.938279 5.353288 7.576502 38 H 3.680184 5.649358 5.132898 5.589730 3.148863 39 H 4.686696 7.264706 3.374555 7.403914 4.290615 40 H 4.977125 8.498062 2.161358 9.968089 6.266645 41 H 5.762184 9.422128 2.143135 9.827703 5.533404 42 H 1.081279 6.921034 5.115352 8.175749 3.145668 43 H 7.592577 1.080552 9.807615 2.948252 8.455353 44 H 3.131122 8.473475 6.180151 8.485028 1.081269 45 H 9.019514 2.736431 11.338945 2.163181 9.450055 46 H 7.300125 4.031005 8.831043 2.144392 6.966566 47 H 10.741941 5.077026 13.186273 3.407542 10.790471 48 H 9.367848 5.896311 11.124343 3.407547 8.717646 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424367 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807105 6.131718 8.072743 7.510000 8.386002 33 H 5.703815 4.896879 6.796904 6.133211 6.987150 34 H 7.040959 6.451408 8.255431 7.757324 8.577445 35 H 6.207862 4.664879 7.145789 5.849074 6.997467 36 H 7.674464 6.346990 8.729951 7.584138 8.696130 37 H 6.505774 5.547728 7.602104 6.796641 7.734555 38 H 6.919730 5.225783 7.767025 6.298241 7.501595 39 H 8.792642 6.997615 9.675239 8.071279 9.359618 40 H 11.137686 10.219859 12.371583 11.549130 12.566167 41 H 11.208170 9.474964 12.139390 10.552942 11.846585 42 H 9.168348 8.474657 10.279021 9.663559 10.509780 43 H 2.925931 4.318186 4.261152 5.319277 5.301289 44 H 9.617382 8.113518 10.319568 8.928796 10.008076 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406262 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302535 3.269920 0.000000 34 H 9.937633 2.607889 1.781051 0.000000 35 H 8.238936 3.058901 4.231627 4.727257 0.000000 36 H 9.973942 2.502293 4.707789 4.531774 1.776983 37 H 9.043405 2.480502 4.849415 4.872999 1.774873 38 H 8.666331 4.031618 2.575997 3.457050 3.462727 39 H 10.507105 4.290947 4.522607 4.588535 3.514730 40 H 13.922612 4.492900 6.144048 4.650470 6.467531 41 H 12.990134 5.778977 6.599613 6.129392 5.550848 42 H 11.779479 4.885481 3.598457 2.547987 6.810830 43 H 6.636514 5.149126 4.649640 5.350334 5.912331 44 H 10.981535 6.956383 4.760066 5.184858 7.099869 45 H 4.581505 6.841123 5.911965 7.062805 6.674346 46 H 4.600254 5.557908 4.405764 5.942727 3.805758 47 H 2.671529 8.953388 7.688217 9.097356 8.165972 48 H 2.673887 8.037974 6.623100 8.282101 6.066551 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969681 4.804738 0.000000 39 H 3.118178 4.670085 2.432359 0.000000 40 H 4.977633 6.169028 6.054523 4.949560 0.000000 41 H 4.493118 6.262726 4.787556 2.503784 4.296846 42 H 6.390139 7.160929 4.508421 5.347936 4.604126 43 H 6.817052 5.601261 6.642721 8.325661 9.336505 44 H 7.238828 8.323603 3.674288 4.678562 7.084050 45 H 7.987614 6.718183 7.449217 9.299771 11.177810 46 H 5.511967 4.933190 4.312699 5.976720 9.459308 47 H 9.717390 8.516763 8.798560 10.733984 13.276859 48 H 7.828191 7.209769 6.383695 8.044741 11.889731 41 42 43 44 45 41 H 0.000000 42 H 6.216111 0.000000 43 H 10.467250 7.585160 0.000000 44 H 5.802063 4.162224 9.279738 0.000000 45 H 11.648120 9.216750 2.267005 10.098615 0.000000 46 H 8.453415 7.915398 4.784093 7.358603 4.293678 47 H 13.191750 11.096615 4.714173 11.250859 2.456484 48 H 10.495476 10.066009 6.340643 8.891001 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757733 0.0628112 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735168847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 99. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3276 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 99. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2495 1008. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 -0.000000001 -0.000000958 -0.000000788 2 9 0.000000062 -0.000000856 -0.000000370 3 9 0.000000154 0.000000140 -0.000000187 4 8 -0.000000038 0.000000402 0.000000041 5 7 -0.000000038 -0.000000508 0.000000759 6 7 0.000000183 0.000000110 -0.000000367 7 7 -0.000000120 0.000000083 0.000001005 8 7 -0.000000226 -0.000000377 0.000001399 9 7 -0.000000043 0.000001133 0.000000272 10 6 0.000000150 -0.000000028 0.000000058 11 6 0.000000062 -0.000000051 -0.000000443 12 6 -0.000000072 -0.000000338 0.000000377 13 6 0.000000036 0.000000032 -0.000000350 14 6 0.000000210 0.000000147 -0.000001044 15 6 0.000000115 -0.000000452 -0.000000312 16 6 -0.000000187 -0.000000547 0.000000097 17 6 -0.000000082 0.000000471 -0.000000097 18 6 -0.000000121 -0.000000365 -0.000000534 19 6 0.000000277 -0.000000361 -0.000000129 20 6 -0.000000105 0.000000479 0.000000043 21 6 -0.000000085 -0.000000778 0.000001229 22 6 0.000000278 -0.000000709 -0.000000438 23 6 -0.000000077 0.000000144 -0.000000562 24 6 0.000000104 0.000000067 -0.000000169 25 6 -0.000000300 -0.000000062 0.000001654 26 6 0.000000042 -0.000000246 -0.000000249 27 6 -0.000000097 0.000000618 -0.000000171 28 6 -0.000000063 -0.000000041 0.000000265 29 6 -0.000000296 0.000000809 -0.000000006 30 6 -0.000000026 0.000000629 -0.000000067 31 6 0.000000097 0.000000997 0.000000053 32 1 0.000000130 -0.000000419 -0.000000723 33 1 -0.000000072 -0.000000471 0.000000447 34 1 -0.000000007 -0.000000903 0.000000194 35 1 0.000000085 0.000000662 -0.000000741 36 1 0.000000127 0.000000442 -0.000000933 37 1 0.000000143 0.000000244 -0.000001255 38 1 -0.000000116 0.000000439 0.000000579 39 1 -0.000000001 0.000000788 0.000000143 40 1 0.000000045 -0.000000734 -0.000000401 41 1 -0.000000041 0.000000878 -0.000000001 42 1 -0.000000149 -0.000001044 0.000001013 43 1 0.000000146 -0.000001019 -0.000000528 44 1 -0.000000255 0.000000239 0.000001776 45 1 0.000000089 -0.000000593 -0.000000469 46 1 0.000000029 0.000000712 -0.000000015 47 1 0.000000120 -0.000000075 -0.000000177 48 1 -0.000000067 0.000001272 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001776 RMS 0.000000518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000061 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 20 102 DE= 1.59D-11 DEPred=-4.16D-12 R=-3.83D+00 Trust test=-3.83D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00141 0.00296 0.00298 0.00366 0.00550 Eigenvalues --- 0.00613 0.00952 0.01245 0.01503 0.01682 Eigenvalues --- 0.01820 0.01978 0.02015 0.02068 0.02081 Eigenvalues --- 0.02137 0.02143 0.02172 0.02176 0.02188 Eigenvalues --- 0.02205 0.02211 0.02217 0.02239 0.02250 Eigenvalues --- 0.02269 0.02276 0.02297 0.02447 0.02477 Eigenvalues --- 0.02518 0.02597 0.02872 0.03182 0.03905 Eigenvalues --- 0.04865 0.04942 0.05288 0.05584 0.05639 Eigenvalues --- 0.05723 0.05857 0.06044 0.06535 0.06606 Eigenvalues --- 0.07173 0.08297 0.08329 0.09417 0.12478 Eigenvalues --- 0.14689 0.15088 0.15469 0.15973 0.15992 Eigenvalues --- 0.15997 0.16001 0.16005 0.16007 0.16017 Eigenvalues --- 0.16047 0.16064 0.16214 0.16877 0.17365 Eigenvalues --- 0.17855 0.18853 0.20949 0.22037 0.22354 Eigenvalues --- 0.22699 0.23172 0.23298 0.24010 0.24204 Eigenvalues --- 0.24562 0.24787 0.24864 0.25000 0.25096 Eigenvalues --- 0.25592 0.25746 0.25860 0.26870 0.27743 Eigenvalues --- 0.28418 0.28856 0.29424 0.31155 0.31751 Eigenvalues --- 0.32309 0.33093 0.34165 0.34460 0.34510 Eigenvalues --- 0.34515 0.34696 0.34840 0.35158 0.35350 Eigenvalues --- 0.35405 0.35432 0.35482 0.35537 0.35553 Eigenvalues --- 0.35630 0.35737 0.35919 0.36002 0.36058 Eigenvalues --- 0.36497 0.41090 0.42008 0.42519 0.42651 Eigenvalues --- 0.43089 0.44684 0.45119 0.45607 0.46496 Eigenvalues --- 0.46764 0.47408 0.47685 0.47734 0.47987 Eigenvalues --- 0.49037 0.49555 0.50185 0.51558 0.52673 Eigenvalues --- 0.53726 0.53980 0.56420 0.57298 0.61581 Eigenvalues --- 0.64286 0.66929 1.26887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-5.11949523D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40773680D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 -0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 0.00000 0.00000 1.85596 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 -0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94473 -0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 -0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 -0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 -0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 3.12694 -0.00000 0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D4 3.13229 -0.00000 0.00000 -0.00001 -0.00001 3.13228 D5 -2.79238 0.00000 0.00000 0.00001 0.00001 -2.79237 D6 -0.71241 0.00000 0.00000 0.00001 0.00001 -0.71240 D7 1.41114 0.00000 0.00000 0.00001 0.00001 1.41115 D8 3.10118 -0.00000 0.00000 0.00001 0.00001 3.10118 D9 0.00207 -0.00000 0.00000 -0.00000 -0.00000 0.00207 D10 -0.99656 0.00000 0.00000 0.00000 0.00000 -0.99656 D11 1.08634 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.08297 D49 0.06581 0.00000 0.00000 -0.00000 -0.00000 0.06581 D50 1.14054 0.00000 0.00000 -0.00000 -0.00000 1.14053 D51 -1.99387 0.00000 0.00000 -0.00000 -0.00000 -1.99387 D52 -0.97178 0.00000 0.00000 -0.00000 -0.00000 -0.97178 D53 2.17700 0.00000 0.00000 -0.00000 -0.00000 2.17700 D54 1.12402 0.00000 0.00000 0.00000 0.00000 1.12402 D55 -0.97686 0.00000 0.00000 0.00000 0.00000 -0.97686 D56 -3.06857 0.00000 0.00000 0.00000 0.00000 -3.06856 D57 -1.06571 -0.00000 0.00000 0.00000 0.00000 -1.06571 D58 3.11659 -0.00000 0.00000 0.00000 0.00000 3.11659 D59 1.02488 0.00000 0.00000 0.00000 0.00000 1.02489 D60 -3.11801 0.00000 0.00000 0.00000 0.00000 -3.11801 D61 1.06428 0.00000 0.00000 0.00000 0.00000 1.06429 D62 -1.02742 0.00000 0.00000 0.00000 0.00000 -1.02742 D63 1.93174 0.00000 0.00000 0.00002 0.00002 1.93176 D64 -1.23354 0.00000 0.00000 0.00002 0.00002 -1.23352 D65 -2.17805 0.00000 0.00000 0.00002 0.00002 -2.17802 D66 0.93986 0.00000 0.00000 0.00002 0.00002 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0.00001 0.00512 D104 -3.12773 0.00000 0.00000 0.00001 0.00001 -3.12772 D105 3.13649 -0.00000 0.00000 -0.00001 -0.00001 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00001 -0.00001 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13931 D109 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 -0.00000 0.00000 -0.00001 -0.00001 3.13048 D112 -0.00704 -0.00000 0.00000 -0.00001 -0.00001 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000405 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.175986D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726725 2.571943 2 9 0 -3.562984 -1.071718 1.753737 3 9 0 -7.004191 -1.083832 -1.411492 4 8 0 -0.860876 0.258414 -1.269411 5 7 0 -2.103438 2.031834 0.710565 6 7 0 1.541892 -1.033032 0.241351 7 7 0 -1.798950 2.729492 -0.403110 8 7 0 -3.482871 3.731129 0.711382 9 7 0 8.620897 0.986247 -1.665585 10 6 0 -1.547673 -0.221135 -0.144938 11 6 0 -0.889170 -1.576769 0.259142 12 6 0 -1.407275 0.798721 1.007970 13 6 0 -3.027266 -0.455963 -0.471872 14 6 0 -0.801486 -2.524484 -0.938150 15 6 0 0.471839 -1.400765 0.874607 16 6 0 -3.961824 -0.867178 0.477999 17 6 0 -3.505987 -0.269892 -1.770080 18 6 0 2.641011 -0.979581 1.066902 19 6 0 -5.299326 -1.084663 0.194714 20 6 0 -4.839763 -0.476121 -2.105833 21 6 0 -3.110406 2.639888 1.356991 22 6 0 2.392179 -1.322876 2.372490 23 6 0 -5.716757 -0.880303 -1.111853 24 6 0 3.933572 -0.568408 0.501222 25 6 0 -2.655837 3.736679 -0.358020 26 6 0 5.117462 -0.612783 1.250832 27 6 0 3.990407 -0.117163 -0.824655 28 6 0 6.322813 -0.213647 0.698894 29 6 0 5.191524 0.283587 -1.386891 30 6 0 6.367415 0.238951 -0.627052 31 6 0 7.609973 0.651037 -1.200503 32 1 0 -1.538713 -2.019642 1.021270 33 1 0 -0.345892 1.022470 1.144158 34 1 0 -1.815374 0.405597 1.939290 35 1 0 -0.137772 -2.107008 -1.696561 36 1 0 -1.789403 -2.680597 -1.379099 37 1 0 -0.406965 -3.493564 -0.621771 38 1 0 -1.036863 1.216786 -1.329819 39 1 0 -2.794841 0.038087 -2.528392 40 1 0 -5.988627 -1.401943 0.967918 41 1 0 -5.200516 -0.328881 -3.117459 42 1 0 -3.527682 2.261455 2.279939 43 1 0 3.074639 -1.355136 3.209629 44 1 0 -2.674794 4.499360 -1.124246 45 1 0 5.104045 -0.970099 2.275478 46 1 0 3.073635 -0.085828 -1.402995 47 1 0 7.234574 -0.252518 1.285404 48 1 0 5.226999 0.633335 -2.413266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732540 4.675546 0.000000 4 O 4.610895 4.267325 6.289843 0.000000 5 N 5.067346 3.584761 6.182869 2.934158 0.000000 6 N 2.560373 5.324337 8.704597 3.118258 4.785603 7 N 5.929274 4.713067 6.530912 2.781490 1.348967 8 N 7.147344 4.915309 6.331677 4.781020 2.188708 9 N 9.349953 12.820839 15.763665 9.517915 11.034070 10 C 3.857821 2.896538 5.667627 1.402176 2.473182 11 C 2.833109 3.104540 6.358261 2.388551 3.834090 12 C 3.665475 2.949879 6.381478 2.403529 1.446949 13 C 5.007368 2.370545 4.134373 2.416537 2.905296 14 C 3.915876 4.121002 6.385380 2.803173 5.017307 15 C 1.749067 4.142576 7.824176 3.020897 4.294380 16 C 5.218507 1.352190 3.587912 3.733132 3.451370 17 C 6.245475 3.614341 3.609503 2.743426 3.663152 18 C 2.536987 6.242578 9.959077 4.387962 5.630754 19 C 6.522255 2.333582 2.342320 4.862854 4.493590 20 C 7.387965 4.108671 2.352906 4.131668 4.659336 21 C 5.947343 3.760087 6.057405 4.198785 1.342230 22 C 1.712244 5.992487 10.132494 5.132864 5.850355 23 C 7.481951 3.589845 1.337420 4.990098 4.985762 24 C 3.978311 7.617116 11.115700 5.177404 6.576517 25 C 7.068720 5.329457 6.576877 4.018811 2.086508 26 C 4.705983 8.707105 12.419514 6.546078 7.708909 27 C 4.969020 8.038221 11.052602 4.886084 6.641539 28 C 6.079707 9.978875 13.521094 7.463408 8.720323 29 C 6.287102 9.399032 12.272159 6.053592 7.789233 30 C 6.764802 10.295573 13.459752 7.256803 8.761221 31 C 8.190137 11.684622 14.718291 8.480224 9.995456 32 H 2.772005 2.352178 6.055206 3.300943 4.102428 33 H 3.282731 3.886758 7.436451 2.583468 2.072628 34 H 3.387950 2.295872 6.353736 3.350895 2.058493 35 H 4.374431 4.970761 6.948083 2.510091 5.175723 36 H 4.787451 3.943190 5.453872 3.084149 5.164525 37 H 3.825913 4.633447 7.067804 3.834425 5.931540 38 H 5.200586 4.596396 6.395977 0.976267 2.442345 39 H 6.451726 4.489804 4.497199 2.318145 3.865735 40 H 6.925028 2.571051 2.606560 5.835774 5.191507 41 H 8.343610 5.192482 2.594902 4.753175 5.460644 42 H 5.848589 3.374637 6.074843 4.870515 2.131697 43 H 2.448294 6.801322 11.091040 6.176862 6.673032 44 H 8.005523 6.333133 7.070942 4.614867 3.127565 45 H 4.438826 8.683313 12.657648 7.046685 7.962937 46 H 4.892587 7.414961 10.127125 3.951800 5.979441 47 H 6.782688 10.838712 14.515742 8.504378 9.630534 48 H 7.110077 9.875977 12.391700 6.205739 8.090082 6 7 8 9 10 6 N 0.000000 7 N 5.072785 0.000000 8 N 6.940203 2.254099 0.000000 9 N 7.604354 10.639828 12.636675 0.000000 10 C 3.217734 2.972540 4.483154 10.352292 0.000000 11 C 2.491190 4.450861 5.924997 10.035686 1.560337 12 C 3.555364 2.423311 3.604869 10.380139 1.545643 13 C 4.660354 3.414764 4.374861 11.797653 1.533371 14 C 3.017793 5.374520 7.003105 10.081453 2.547822 15 C 1.296632 4.883448 6.480950 8.863269 2.551358 16 C 5.511297 4.288404 4.629070 12.897867 2.575567 17 C 5.487196 3.711992 4.708117 12.192215 2.545282 18 C 1.375665 5.969205 7.734282 6.862216 4.425932 19 C 6.841572 5.211315 5.172844 14.195843 3.864704 20 C 6.822386 4.735163 5.242024 13.547018 3.840310 21 C 6.031490 2.196794 1.321494 12.226772 3.589342 22 C 2.312736 6.456873 7.925810 7.773996 4.803511 23 C 7.385288 5.374211 5.438726 14.469241 4.330207 24 C 2.450212 6.675010 8.575186 5.392867 5.530115 25 C 6.382031 1.323146 1.351902 11.680724 4.115546 26 C 3.739032 7.857676 9.650197 4.830781 6.820967 27 C 2.823192 6.465122 8.545096 4.833850 5.580606 28 C 4.872160 8.708588 10.569430 3.508803 7.915596 29 C 4.207668 7.471077 9.567310 3.511695 6.871242 30 C 5.065346 8.540635 10.536358 2.591367 7.943093 31 C 6.460390 9.668694 11.670196 1.162167 9.259449 32 H 3.327432 4.964963 6.078417 10.930335 2.143537 33 H 2.933237 2.723847 4.167106 9.396769 2.156989 34 H 4.027888 3.299636 3.917585 11.056583 2.192821 35 H 2.780324 5.274871 7.146449 9.288889 2.819907 36 H 4.054362 5.497427 6.953285 11.040931 2.762343 37 H 3.255341 6.380585 7.964590 10.132154 3.498196 38 H 3.765666 1.930762 4.058495 9.666344 1.931965 39 H 5.256047 3.571034 4.960654 11.487493 2.702495 40 H 7.574478 6.041677 5.717783 15.035856 4.728089 41 H 7.565547 5.319021 5.839007 13.959547 4.710706 42 H 6.380444 3.225884 2.149958 12.836716 3.995462 43 H 3.356149 7.313544 8.666733 7.746662 5.822786 44 H 7.088912 2.102278 2.147719 11.841775 4.951012 45 H 4.102507 8.277267 9.913782 5.632718 7.117915 46 H 2.438710 5.715582 7.875756 5.656007 4.791399 47 H 5.840024 9.661678 11.448257 3.487802 8.898018 48 H 4.837746 7.602536 9.758156 3.493152 7.195250 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529497 3.898468 3.074132 0.000000 15 C 1.504035 2.895961 3.866445 2.483987 0.000000 16 C 3.161110 3.095449 1.394543 3.839254 4.483233 17 C 3.559973 3.641990 1.396117 3.617957 4.908803 18 C 3.670325 4.422042 5.896725 4.272908 2.218035 19 C 4.437994 4.399611 2.449868 4.856647 5.819667 20 C 4.734102 4.806554 2.440365 4.676212 6.160447 21 C 4.890742 2.532265 3.596658 6.104877 5.421444 22 C 3.911260 4.560586 6.181611 4.754335 2.436683 23 C 5.066586 5.087672 2.796963 5.185884 6.520401 24 C 4.932974 5.536288 7.029425 5.321541 3.579920 25 C 5.633359 3.472238 4.210602 6.555709 6.139630 26 C 6.163793 6.680084 8.326397 6.593951 4.726973 27 C 5.207239 5.773416 7.034698 5.363797 4.112839 28 C 7.352835 7.802223 9.426207 7.666519 5.972773 29 C 6.568500 7.038812 8.302572 6.633460 5.497894 30 C 7.532609 7.964449 9.421625 7.689375 6.300909 31 C 8.906690 9.284931 10.719478 8.994743 7.711610 32 H 1.094934 2.821458 2.624948 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138170 2.571655 34 H 2.758718 1.090160 2.832785 4.230012 3.102875 35 H 2.161141 4.167660 3.546123 1.090867 2.735199 36 H 2.170873 4.236717 2.702658 1.093063 3.439532 37 H 2.163939 4.698977 4.014407 1.093096 2.718686 38 H 3.217230 2.403590 2.737858 3.769073 3.739954 39 H 3.742953 3.874243 2.127765 3.615122 4.931724 40 H 5.151445 5.082647 3.426008 5.639115 6.461140 41 H 5.616615 5.716583 3.426120 5.377874 7.018628 42 H 5.077138 2.872912 3.899646 6.379142 5.602051 43 H 4.946339 5.438194 7.182980 5.796187 3.496995 44 H 6.482405 4.455074 5.010495 7.271747 6.979125 45 H 6.352344 6.865318 8.598284 6.900638 4.858522 46 H 4.548563 5.164662 6.182636 4.602139 3.699442 47 H 8.294701 8.709973 10.413202 8.642007 6.871812 48 H 7.030921 7.466311 8.549180 6.963506 6.128557 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629997 6.807181 0.000000 19 C 1.384363 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714439 4.289741 6.801728 4.473762 4.969038 22 C 6.646060 7.284094 1.372708 7.997419 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901081 7.784276 1.469616 9.252398 9.152959 25 C 4.857986 4.332353 7.233955 5.526200 5.056883 26 C 9.115669 9.143706 2.510215 10.480817 10.508673 27 C 8.093047 7.557320 2.478432 9.395441 8.929848 28 C 10.307747 10.134313 3.778591 11.665632 11.512536 29 C 9.412005 8.723524 3.757900 10.697266 10.085671 30 C 10.446905 9.952361 4.270877 11.770305 11.326913 31 C 11.791049 11.168577 5.700055 13.099973 12.533397 32 H 2.737660 3.837112 4.307424 3.962270 4.801891 33 H 4.133945 4.488784 3.596633 5.466074 5.744832 34 H 2.891812 4.132056 4.747541 4.171612 5.127122 35 H 4.570477 3.837352 4.077923 5.591399 4.993598 36 H 3.384777 2.985134 5.339002 4.164547 3.833087 37 H 4.554604 4.616775 4.296730 5.514040 5.563910 38 H 4.020760 2.915582 4.908672 5.078332 4.234405 39 H 3.349589 1.084259 6.596232 3.866306 2.150506 40 H 2.152655 3.865446 8.640534 1.083350 3.409542 41 H 3.840761 2.165719 8.911893 3.398743 1.084071 42 H 3.636456 4.776070 7.073086 4.322429 5.333936 43 H 7.563842 8.323454 2.218186 8.904277 9.574161 44 H 5.746596 4.884030 7.942148 6.309448 5.514165 45 H 9.242916 9.538840 2.743589 10.610034 10.877464 46 H 7.324365 6.592424 2.662020 8.582355 7.954130 47 H 11.242288 11.166734 4.655877 12.608755 12.543528 48 H 9.749124 8.803099 4.626057 10.979826 10.132380 21 22 23 24 25 21 C 0.000000 22 C 6.856616 0.000000 23 C 5.027922 8.836932 0.000000 24 C 7.787370 2.539047 9.789185 0.000000 25 C 2.085868 7.650964 5.590529 7.917852 0.000000 26 C 8.848104 3.031421 11.092076 1.401956 9.051541 27 C 7.923539 3.772243 9.741351 1.401714 7.696909 28 C 9.877316 4.413750 12.193215 2.423510 9.866017 29 C 9.055555 4.954796 10.973645 2.423491 8.635015 30 C 9.976473 5.219104 12.145574 2.801503 9.681195 31 C 11.199234 6.624801 13.414716 4.230702 10.752573 32 H 4.928910 4.214641 4.827459 5.685282 6.023757 33 H 3.209965 3.808737 6.128321 4.610647 3.867728 34 H 2.647308 4.569331 5.117011 6.005589 4.132811 35 H 6.379166 4.855172 5.742105 4.875795 6.502386 36 H 6.126891 5.779572 4.328579 6.383525 6.555512 37 H 6.988800 4.638178 5.938283 5.353309 7.576503 38 H 3.680183 5.649364 5.132904 5.589709 3.148861 39 H 4.686700 7.264712 3.374555 7.403913 4.290620 40 H 4.977141 8.498058 2.161358 9.968080 6.266661 41 H 5.762191 9.422133 2.143135 9.827705 5.533414 42 H 1.081279 6.921037 5.115363 8.175712 3.145668 43 H 7.592579 1.080552 9.807615 2.948250 8.455356 44 H 3.131122 8.473477 6.180167 8.484982 1.081269 45 H 9.019580 2.736435 11.338952 2.163180 9.450123 46 H 7.299960 4.031000 8.831022 2.144392 6.966375 47 H 10.741962 5.077028 13.186278 3.407542 10.790494 48 H 9.367679 5.896306 11.124324 3.407547 8.717447 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717378 3.719227 2.451973 2.453295 1.429200 32 H 6.807101 6.131724 8.072740 7.510006 8.386004 33 H 5.703829 4.896783 6.796901 6.133118 6.987100 34 H 7.040972 6.451338 8.255430 7.757254 8.577407 35 H 6.207843 4.664929 7.145780 5.849122 6.997487 36 H 7.674449 6.347031 8.729945 7.584180 8.696149 37 H 6.505754 5.547804 7.602100 6.796717 7.734592 38 H 6.919740 5.225711 7.767023 6.298168 7.501558 39 H 8.792651 6.997601 9.675245 8.071265 9.359614 40 H 11.137685 10.219839 12.371579 11.549108 12.566154 41 H 11.208177 9.474959 12.139396 10.552937 11.846585 42 H 9.168359 8.474550 10.279012 9.663444 10.509712 43 H 2.925936 4.318178 4.261152 5.319268 5.301284 44 H 9.617394 8.113382 10.319555 8.928644 10.007989 45 H 1.085243 3.402721 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302481 3.269919 0.000000 34 H 9.937591 2.607890 1.781051 0.000000 35 H 8.238959 3.058901 4.231623 4.727256 0.000000 36 H 9.973964 2.502294 4.707786 4.531774 1.776983 37 H 9.043448 2.480500 4.849412 4.872998 1.774873 38 H 8.666289 4.031618 2.575998 3.457049 3.462726 39 H 10.507100 4.290945 4.522608 4.588530 3.514739 40 H 13.922597 4.492898 6.144045 4.650463 6.467540 41 H 12.990135 5.778975 6.599614 6.129385 5.550862 42 H 11.779401 4.885493 3.598454 2.547990 6.810838 43 H 6.636509 5.149126 4.649646 5.350342 5.912326 44 H 10.981432 6.956387 4.760064 5.184858 7.099869 45 H 4.581506 6.841112 5.912024 7.062855 6.674301 46 H 4.600254 5.557918 4.405619 5.942624 3.805848 47 H 2.671529 8.953383 7.688239 9.097375 8.165950 48 H 2.673887 8.037984 6.622976 8.282006 6.066623 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969678 4.804738 0.000000 39 H 3.118176 4.670087 2.432364 0.000000 40 H 4.977643 6.169031 6.054527 4.949560 0.000000 41 H 4.493124 6.262732 4.787562 2.503785 4.296846 42 H 6.390152 7.160938 4.508421 5.347941 4.604143 43 H 6.817050 5.601256 6.642727 8.325668 9.336500 44 H 7.238829 8.323603 3.674285 4.678568 7.084067 45 H 7.987575 6.718122 7.449254 9.299785 11.177816 46 H 5.512035 4.933310 4.312581 5.976695 9.459280 47 H 9.717371 8.516738 8.798575 10.733995 13.276860 48 H 7.828253 7.209875 6.383592 8.044718 11.889702 41 42 43 44 45 41 H 0.000000 42 H 6.216117 0.000000 43 H 10.467255 7.585162 0.000000 44 H 5.802076 4.162224 9.279740 0.000000 45 H 11.648129 9.216814 2.267021 10.098685 0.000000 46 H 8.453404 7.915246 4.784082 7.358403 4.293677 47 H 13.191759 11.096635 4.714178 11.250882 2.456486 48 H 10.495467 10.065852 6.340632 8.890786 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484919 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1742316566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2455. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1621 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2748 1983. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 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 0.000000181 -0.000000927 -0.000000541 2 9 0.000000031 -0.000000916 -0.000000280 3 9 0.000000173 0.000000134 -0.000000228 4 8 0.000000132 0.000000319 0.000000217 5 7 0.000000058 -0.000000509 0.000000997 6 7 0.000000119 0.000000143 -0.000000517 7 7 -0.000000067 0.000000025 0.000001064 8 7 -0.000000218 -0.000000647 0.000001659 9 7 -0.000000042 0.000001100 0.000000266 10 6 -0.000000179 0.000000096 -0.000000122 11 6 -0.000000018 -0.000000235 -0.000000623 12 6 -0.000000037 -0.000000447 0.000000532 13 6 -0.000000002 -0.000000045 -0.000000110 14 6 0.000000136 0.000000245 -0.000000990 15 6 0.000000084 -0.000000425 -0.000000369 16 6 -0.000000135 -0.000000403 -0.000000365 17 6 0.000000009 0.000000429 0.000000030 18 6 -0.000000011 -0.000000402 -0.000000341 19 6 0.000000393 -0.000000392 -0.000000056 20 6 0.000000071 0.000000553 -0.000000079 21 6 -0.000000335 -0.000000550 0.000000976 22 6 0.000000087 -0.000000748 -0.000000518 23 6 -0.000000260 0.000000060 -0.000000301 24 6 0.000000078 0.000000046 -0.000000131 25 6 -0.000000375 0.000000120 0.000001537 26 6 0.000000147 -0.000000172 -0.000000162 27 6 0.000000061 0.000000628 -0.000000416 28 6 0.000000014 0.000000059 0.000000016 29 6 -0.000000132 0.000000779 0.000000028 30 6 0.000000032 0.000000626 -0.000000072 31 6 -0.000000241 0.000000915 0.000000224 32 1 0.000000163 -0.000000393 -0.000000728 33 1 -0.000000002 -0.000000491 0.000000411 34 1 0.000000063 -0.000000784 0.000000161 35 1 0.000000109 0.000000644 -0.000000777 36 1 0.000000182 0.000000435 -0.000000910 37 1 0.000000171 0.000000236 -0.000001267 38 1 -0.000000260 0.000000424 0.000000533 39 1 -0.000000038 0.000000830 0.000000086 40 1 0.000000039 -0.000000729 -0.000000419 41 1 -0.000000076 0.000000888 -0.000000072 42 1 0.000000001 -0.000001045 0.000000853 43 1 0.000000117 -0.000001061 -0.000000532 44 1 -0.000000258 0.000000260 0.000001783 45 1 0.000000093 -0.000000509 -0.000000425 46 1 0.000000008 0.000000691 -0.000000026 47 1 0.000000031 -0.000000057 -0.000000147 48 1 -0.000000097 0.000001206 0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001783 RMS 0.000000515 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 0.000000071 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 20 103 DE= 3.64D-11 DEPred=-3.18D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00207 0.00248 0.00312 0.00381 0.00553 Eigenvalues --- 0.00602 0.00960 0.01266 0.01502 0.01686 Eigenvalues --- 0.01820 0.01963 0.02022 0.02067 0.02081 Eigenvalues --- 0.02137 0.02144 0.02175 0.02176 0.02187 Eigenvalues --- 0.02206 0.02211 0.02219 0.02239 0.02250 Eigenvalues --- 0.02269 0.02276 0.02297 0.02447 0.02475 Eigenvalues --- 0.02518 0.02593 0.02872 0.03180 0.03912 Eigenvalues --- 0.04892 0.04945 0.05365 0.05591 0.05641 Eigenvalues --- 0.05716 0.05874 0.06051 0.06550 0.06630 Eigenvalues --- 0.07192 0.08286 0.08345 0.09422 0.12509 Eigenvalues --- 0.14620 0.14931 0.15364 0.15981 0.15991 Eigenvalues --- 0.15999 0.16002 0.16005 0.16006 0.16019 Eigenvalues --- 0.16027 0.16059 0.16207 0.16841 0.17317 Eigenvalues --- 0.17840 0.18878 0.21067 0.22045 0.22273 Eigenvalues --- 0.22702 0.23050 0.23313 0.24040 0.24211 Eigenvalues --- 0.24451 0.24801 0.24835 0.25002 0.25122 Eigenvalues --- 0.25292 0.25695 0.25856 0.26836 0.27790 Eigenvalues --- 0.28235 0.28820 0.29447 0.31044 0.31909 Eigenvalues --- 0.32135 0.33052 0.33873 0.34444 0.34505 Eigenvalues --- 0.34517 0.34579 0.34819 0.35284 0.35347 Eigenvalues --- 0.35406 0.35427 0.35474 0.35520 0.35586 Eigenvalues --- 0.35620 0.35749 0.35921 0.35998 0.36058 Eigenvalues --- 0.36366 0.40974 0.42052 0.42430 0.42539 Eigenvalues --- 0.43113 0.44383 0.45261 0.45601 0.46468 Eigenvalues --- 0.46754 0.47053 0.47587 0.47749 0.47845 Eigenvalues --- 0.48858 0.49438 0.50084 0.51767 0.52836 Eigenvalues --- 0.53777 0.54085 0.56499 0.57330 0.61789 Eigenvalues --- 0.64156 0.66850 1.26922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-7.67802027D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47780 0.52220 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 -0.00000 -0.00000 0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 -0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 -0.00000 0.00000 -0.00000 2.64973 R6 1.84488 0.00000 -0.00000 0.00000 -0.00000 1.84488 R7 2.54918 0.00000 -0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 -0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 -0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 -0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 -0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 -0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 -0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 -0.00000 0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 -0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 0.00000 -0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 -0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 3.14082 D98 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D100 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D101 -3.13561 -0.00000 -0.00000 -0.00000 -0.00000 -3.13561 D102 0.01474 -0.00000 -0.00001 -0.00000 -0.00001 0.01473 D103 0.00512 0.00000 -0.00000 0.00000 -0.00000 0.00511 D104 -3.12772 -0.00000 -0.00001 -0.00000 -0.00001 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13931 -0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 -0.00000 0.00000 -0.00249 D110 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D111 3.13048 0.00000 0.00000 0.00000 0.00000 3.13048 D112 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 -0.00000 -0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 0.00000 -0.00000 -0.00000 -0.00000 3.14037 D116 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14093 0.00000 -0.00000 0.00000 -0.00000 -3.14093 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 -0.00000 0.00000 -0.00000 0.00191 D122 -3.14141 0.00000 -0.00000 0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.923852D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726725 2.571937 2 9 0 -3.562985 -1.071723 1.753732 3 9 0 -7.004188 -1.083827 -1.411501 4 8 0 -0.860876 0.258427 -1.269407 5 7 0 -2.103442 2.031832 0.710581 6 7 0 1.541894 -1.033031 0.241347 7 7 0 -1.798960 2.729498 -0.403091 8 7 0 -3.482886 3.731119 0.711410 9 7 0 8.620906 0.986222 -1.665591 10 6 0 -1.547673 -0.221130 -0.144937 11 6 0 -0.889168 -1.576766 0.259135 12 6 0 -1.407276 0.798719 1.007977 13 6 0 -3.027266 -0.455958 -0.471874 14 6 0 -0.801483 -2.524474 -0.938162 15 6 0 0.471841 -1.400764 0.874602 16 6 0 -3.961824 -0.867179 0.477995 17 6 0 -3.505985 -0.269882 -1.770082 18 6 0 2.641012 -0.979579 1.066899 19 6 0 -5.299325 -1.084664 0.194706 20 6 0 -4.839761 -0.476111 -2.105837 21 6 0 -3.110413 2.639877 1.357012 22 6 0 2.392179 -1.322875 2.372486 23 6 0 -5.716756 -0.880298 -1.111860 24 6 0 3.933574 -0.568408 0.501219 25 6 0 -2.655853 3.736680 -0.357994 26 6 0 5.117454 -0.612729 1.250849 27 6 0 3.990421 -0.117221 -0.824678 28 6 0 6.322807 -0.213600 0.698910 29 6 0 5.191539 0.283523 -1.386915 30 6 0 6.367420 0.238939 -0.627057 31 6 0 7.609980 0.651018 -1.200508 32 1 0 -1.538712 -2.019643 1.021260 33 1 0 -0.345892 1.022470 1.144164 34 1 0 -1.815371 0.405589 1.939296 35 1 0 -0.137768 -2.106994 -1.696570 36 1 0 -1.789399 -2.680584 -1.379113 37 1 0 -0.406963 -3.493556 -0.621788 38 1 0 -1.036870 1.216798 -1.329812 39 1 0 -2.794839 0.038102 -2.528392 40 1 0 -5.988627 -1.401948 0.967908 41 1 0 -5.200513 -0.328866 -3.117463 42 1 0 -3.527685 2.261437 2.279958 43 1 0 3.074638 -1.355140 3.209625 44 1 0 -2.674816 4.499365 -1.124215 45 1 0 5.104028 -0.969994 2.275512 46 1 0 3.073656 -0.085925 -1.403031 47 1 0 7.234560 -0.252428 1.285435 48 1 0 5.227024 0.633225 -2.413304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732540 4.675545 0.000000 4 O 4.610891 4.267325 6.289843 0.000000 5 N 5.067338 3.584757 6.182870 2.934159 0.000000 6 N 2.560374 5.324340 8.704597 3.118260 4.785608 7 N 5.929270 4.713062 6.530907 2.781492 1.348967 8 N 7.147336 4.915297 6.331669 4.781021 2.188708 9 N 9.349953 12.820847 15.763668 9.517921 11.034090 10 C 3.857818 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104543 6.358261 2.388551 3.834090 12 C 3.665468 2.949879 6.381480 2.403528 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905296 14 C 3.915879 4.121004 6.385379 2.803174 5.017308 15 C 1.749067 4.142579 7.824176 3.020897 4.294380 16 C 5.218507 1.352190 3.587912 3.733133 3.451368 17 C 6.245474 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242581 9.959077 4.387961 5.630756 19 C 6.522254 2.333582 2.342320 4.862854 4.493589 20 C 7.387963 4.108672 2.352906 4.131669 4.659337 21 C 5.947334 3.760078 6.057402 4.198786 1.342230 22 C 1.712244 5.992488 10.132493 5.132862 5.850350 23 C 7.481950 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617120 11.115701 5.177405 6.576523 25 C 7.068714 5.329448 6.576868 4.018813 2.086508 26 C 4.705983 8.707101 12.419511 6.546070 7.708887 27 C 4.969022 8.038235 11.052607 4.886101 6.641583 28 C 6.079707 9.978873 13.521092 7.463402 8.720308 29 C 6.287104 9.399045 12.272164 6.053608 7.789277 30 C 6.764803 10.295579 13.459754 7.256808 8.761236 31 C 8.190137 11.684628 14.718293 8.480229 9.995474 32 H 2.772006 2.352180 6.055206 3.300942 4.102425 33 H 3.282726 3.886760 7.436452 2.583466 2.072628 34 H 3.387940 2.295875 6.353741 3.350894 2.058493 35 H 4.374432 4.970763 6.948084 2.510094 5.175726 36 H 4.787454 3.943192 5.453871 3.084149 5.164524 37 H 3.825917 4.633448 7.067802 3.834426 5.931539 38 H 5.200585 4.596394 6.395971 0.976267 2.442348 39 H 6.451724 4.489805 4.497199 2.318145 3.865738 40 H 6.925029 2.571052 2.606559 5.835774 5.191505 41 H 8.343609 5.192482 2.594902 4.753175 5.460646 42 H 5.848578 3.374628 6.074845 4.870515 2.131697 43 H 2.448293 6.801323 11.091039 6.176860 6.673029 44 H 8.005519 6.333123 7.070929 4.614869 3.127565 45 H 4.438825 8.683302 12.657643 7.046669 7.962889 46 H 4.892589 7.414982 10.127133 3.951832 5.979515 47 H 6.782687 10.838705 14.515738 8.504368 9.630503 48 H 7.110079 9.875996 12.391708 6.205763 8.090148 6 7 8 9 10 6 N 0.000000 7 N 5.072792 0.000000 8 N 6.940208 2.254099 0.000000 9 N 7.604354 10.639855 12.636707 0.000000 10 C 3.217736 2.972540 4.483152 10.352298 0.000000 11 C 2.491190 4.450862 5.924995 10.035686 1.560337 12 C 3.555366 2.423311 3.604869 10.380152 1.545644 13 C 4.660356 3.414761 4.374856 11.797658 1.533371 14 C 3.017791 5.374521 7.003103 10.081446 2.547822 15 C 1.296632 4.883451 6.480950 8.863269 2.551359 16 C 5.511299 4.288400 4.629061 12.897873 2.575567 17 C 5.487197 3.711991 4.708115 12.192219 2.545282 18 C 1.375665 5.969210 7.734286 6.862216 4.425932 19 C 6.841573 5.211310 5.172833 14.195848 3.864704 20 C 6.822386 4.735160 5.242020 13.547021 3.840310 21 C 6.031494 2.196794 1.321494 12.226796 3.589341 22 C 2.312736 6.456872 7.925807 7.773997 4.803509 23 C 7.385289 5.374207 5.438718 14.469245 4.330207 24 C 2.450213 6.675021 8.575196 5.392867 5.530117 25 C 6.382039 1.323146 1.351902 11.680758 4.115545 26 C 3.739034 7.857657 9.650174 4.830780 6.820960 27 C 2.823190 6.465174 8.545151 4.833850 5.580621 28 C 4.872161 8.708577 10.569417 3.508803 7.915591 29 C 4.207667 7.471130 9.567368 3.511695 6.871256 30 C 5.065346 8.540656 10.536382 2.591367 7.943098 31 C 6.460390 9.668718 11.670224 1.162168 9.259454 32 H 3.327431 4.964962 6.078412 10.930335 2.143536 33 H 2.933240 2.723848 4.167108 9.396782 2.156988 34 H 4.027888 3.299636 3.917584 11.056591 2.192821 35 H 2.780321 5.274875 7.146450 9.288881 2.819908 36 H 4.054360 5.497426 6.953282 11.040923 2.762343 37 H 3.255339 6.380586 7.964587 10.132144 3.498196 38 H 3.765673 1.930765 4.058496 9.666361 1.931964 39 H 5.256047 3.571034 4.960655 11.487496 2.702495 40 H 7.574480 6.041671 5.717771 15.035861 4.728089 41 H 7.565547 5.319019 5.839006 13.959549 4.710706 42 H 6.380445 3.225883 2.149958 12.836736 3.995460 43 H 3.356149 7.313545 8.666731 7.746663 5.822785 44 H 7.088921 2.102278 2.147719 11.841815 4.951011 45 H 4.102512 8.277221 9.913726 5.632717 7.117900 46 H 2.438705 5.715669 7.875845 5.656007 4.791426 47 H 5.840026 9.661650 11.448222 3.487802 8.898009 48 H 4.837743 7.602616 9.758243 3.493153 7.195271 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074133 0.000000 15 C 1.504035 2.895961 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839255 4.483235 17 C 3.559972 3.641991 1.396117 3.617956 4.908803 18 C 3.670325 4.422041 5.896725 4.272908 2.218035 19 C 4.437995 4.399612 2.449868 4.856647 5.819667 20 C 4.734101 4.806556 2.440365 4.676211 6.160447 21 C 4.890740 2.532265 3.596655 6.104875 5.421442 22 C 3.911260 4.560581 6.181610 4.754336 2.436683 23 C 5.066586 5.087674 2.796963 5.185884 6.520402 24 C 4.932974 5.536291 7.029427 5.321539 3.579920 25 C 5.633358 3.472238 4.210597 6.555709 6.139632 26 C 6.163796 6.680065 8.326392 6.593964 4.726974 27 C 5.207237 5.773448 7.034710 5.363776 4.112839 28 C 7.352837 7.802210 9.426204 7.666528 5.972774 29 C 6.568497 7.038842 8.302583 6.633441 5.497893 30 C 7.532609 7.964457 9.421628 7.689370 6.300909 31 C 8.906689 9.284941 10.719483 8.994737 7.711610 32 H 1.094934 2.821456 2.624948 2.153531 2.108753 33 H 2.799009 1.093227 3.462237 4.138170 2.571655 34 H 2.758717 1.090160 2.832788 4.230012 3.102873 35 H 2.161141 4.167661 3.546125 1.090867 2.735198 36 H 2.170873 4.236717 2.702658 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718687 38 H 3.217230 2.403591 2.737854 3.769073 3.739957 39 H 3.742951 3.874245 2.127765 3.615120 4.931723 40 H 5.151446 5.082649 3.426008 5.639116 6.461142 41 H 5.616615 5.716586 3.426120 5.377872 7.018628 42 H 5.077134 2.872911 3.899645 6.379139 5.602048 43 H 4.946339 5.438190 7.182979 5.796188 3.496994 44 H 6.482404 4.455074 5.010488 7.271747 6.979128 45 H 6.352350 6.865280 8.598273 6.900665 4.858526 46 H 4.548558 5.164718 6.182655 4.602100 3.699440 47 H 8.294705 8.709949 10.413195 8.642023 6.871814 48 H 7.030917 7.466357 8.549197 6.963476 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629999 6.807180 0.000000 19 C 1.384363 2.782145 7.988787 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714433 4.289742 6.801729 4.473756 4.969038 22 C 6.646060 7.284093 1.372708 7.997419 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901083 7.784277 1.469617 9.252400 9.152959 25 C 4.857978 4.332349 7.233961 5.526190 5.056878 26 C 9.115665 9.143701 2.510216 10.480813 10.508670 27 C 8.093058 7.557328 2.478433 9.395450 8.929854 28 C 10.307744 10.134310 3.778591 11.665630 11.512534 29 C 9.412017 8.723532 3.757901 10.697275 10.085677 30 C 10.446909 9.952363 4.270877 11.770308 11.326914 31 C 11.791054 11.168579 5.700055 13.099976 12.533399 32 H 2.737661 3.837111 4.307424 3.962271 4.801891 33 H 4.133946 4.488784 3.596633 5.466075 5.744832 34 H 2.891816 4.132060 4.747538 4.171616 5.127127 35 H 4.570479 3.837353 4.077921 5.591400 4.993598 36 H 3.384778 2.985132 5.339001 4.164547 3.833085 37 H 4.554604 4.616773 4.296730 5.514039 5.563908 38 H 4.020756 2.915576 4.908677 5.078327 4.234399 39 H 3.349589 1.084259 6.596231 3.866306 2.150506 40 H 2.152655 3.865446 8.640536 1.083350 3.409542 41 H 3.840761 2.165719 8.911892 3.398744 1.084071 42 H 3.636452 4.776072 7.073084 4.322427 5.333939 43 H 7.563842 8.323453 2.218187 8.904277 9.574160 44 H 5.746586 4.884025 7.942156 6.309436 5.514157 45 H 9.242906 9.538832 2.743590 10.610026 10.877457 46 H 7.324384 6.592439 2.662020 8.582369 7.954141 47 H 11.242281 11.166727 4.655877 12.608750 12.543523 48 H 9.749140 8.803112 4.626057 10.979840 10.132389 21 22 23 24 25 21 C 0.000000 22 C 6.856611 0.000000 23 C 5.027920 8.836932 0.000000 24 C 7.787376 2.539047 9.789186 0.000000 25 C 2.085868 7.650963 5.590521 7.917864 0.000000 26 C 8.848080 3.031419 11.092073 1.401956 9.051521 27 C 7.923586 3.772245 9.741357 1.401714 7.696967 28 C 9.877300 4.413749 12.193213 2.423510 9.866006 29 C 9.055603 4.954798 10.973652 2.423491 8.635076 30 C 9.976490 5.219105 12.145576 2.801503 9.681221 31 C 11.199255 6.624801 13.414719 4.230702 10.752603 32 H 4.928905 4.214641 4.827459 5.685283 6.023753 33 H 3.209967 3.808734 6.128323 4.610651 3.867729 34 H 2.647307 4.569323 5.117017 6.005589 4.132810 35 H 6.379167 4.855172 5.742106 4.875792 6.502389 36 H 6.126889 5.779573 4.328578 6.383523 6.555509 37 H 6.988797 4.638182 5.938281 5.353307 7.576503 38 H 3.680184 5.649365 5.132898 5.589718 3.148863 39 H 4.686702 7.264710 3.374555 7.403913 4.290620 40 H 4.977134 8.498059 2.161357 9.968083 6.266649 41 H 5.762193 9.422132 2.143135 9.827705 5.533410 42 H 1.081279 6.921029 5.115365 8.175716 3.145668 43 H 7.592575 1.080552 9.807615 2.948251 8.455357 44 H 3.131122 8.473478 6.180156 8.484997 1.081269 45 H 9.019527 2.736431 11.338946 2.163181 9.450073 46 H 7.300038 4.031003 8.831033 2.144392 6.966469 47 H 10.741928 5.077026 13.186274 3.407542 10.790463 48 H 9.367753 5.896309 11.124334 3.407547 8.717538 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131721 8.072742 7.510004 8.386004 33 H 5.703807 4.896820 6.796886 6.133152 6.987110 34 H 7.040951 6.451364 8.255415 7.757278 8.577412 35 H 6.207855 4.664905 7.145788 5.849100 6.997480 36 H 7.674461 6.347011 8.729953 7.584160 8.696143 37 H 6.505776 5.547774 7.602115 6.796688 7.734586 38 H 6.919731 5.225746 7.767019 6.298202 7.501572 39 H 8.792645 6.997608 9.675241 8.071272 9.359615 40 H 11.137682 10.219848 12.371578 11.549118 12.566158 41 H 11.208174 9.474963 12.139394 10.552941 11.846586 42 H 9.168333 8.474591 10.278993 9.663487 10.509726 43 H 2.925932 4.318182 4.261151 5.319273 5.301285 44 H 9.617375 8.113444 10.319546 8.928711 10.008018 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871878 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302492 3.269919 0.000000 34 H 9.937598 2.607888 1.781051 0.000000 35 H 8.238951 3.058901 4.231623 4.727256 0.000000 36 H 9.973957 2.502295 4.707786 4.531774 1.776983 37 H 9.043439 2.480500 4.849412 4.872996 1.774874 38 H 8.666305 4.031617 2.575999 3.457050 3.462729 39 H 10.507102 4.290944 4.522608 4.588533 3.514739 40 H 13.922601 4.492899 6.144048 4.650468 6.467541 41 H 12.990136 5.778974 6.599614 6.129390 5.550862 42 H 11.779418 4.885487 3.598454 2.547988 6.810838 43 H 6.636511 5.149126 4.649644 5.350335 5.912325 44 H 10.981467 6.956383 4.760066 5.184858 7.099872 45 H 4.581505 6.841119 5.911979 7.062815 6.674326 46 H 4.600254 5.557912 4.405684 5.942670 3.805802 47 H 2.671529 8.953387 7.688210 9.097349 8.165965 48 H 2.673887 8.037979 6.623027 8.282045 6.066588 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969675 4.804739 0.000000 39 H 3.118173 4.670085 2.432359 0.000000 40 H 4.977644 6.169030 6.054523 4.949560 0.000000 41 H 4.493121 6.262729 4.787556 2.503785 4.296846 42 H 6.390150 7.160934 4.508422 5.347944 4.604139 43 H 6.817050 5.601258 6.642729 8.325666 9.336502 44 H 7.238826 8.323603 3.674287 4.678566 7.084054 45 H 7.987599 6.718165 7.449231 9.299776 11.177809 46 H 5.511999 4.933254 4.312641 5.976709 9.459294 47 H 9.717386 8.516765 8.798562 10.733989 13.276856 48 H 7.828222 7.209831 6.383641 8.044730 11.889716 41 42 43 44 45 41 H 0.000000 42 H 6.216122 0.000000 43 H 10.467254 7.585155 0.000000 44 H 5.802068 4.162224 9.279742 0.000000 45 H 11.648124 9.216759 2.267009 10.098636 0.000000 46 H 8.453412 7.915316 4.784089 7.358502 4.293677 47 H 13.191755 11.096599 4.714174 11.250852 2.456485 48 H 10.495474 10.065918 6.340638 8.890886 4.956857 46 47 48 46 H 0.000000 47 H 4.956682 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757728 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740307562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2299. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2259 2085. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2299. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2365 1746. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000164 -0.000000938 -0.000000588 2 9 0.000000096 -0.000000887 -0.000000311 3 9 0.000000057 0.000000129 -0.000000268 4 8 -0.000000058 0.000000457 0.000000184 5 7 0.000000080 -0.000000441 0.000000683 6 7 0.000000004 -0.000000058 -0.000000334 7 7 -0.000000313 0.000000046 0.000001253 8 7 -0.000000231 -0.000000324 0.000001388 9 7 -0.000000070 0.000001161 0.000000260 10 6 0.000000028 -0.000000009 -0.000000039 11 6 0.000000154 -0.000000206 -0.000000535 12 6 -0.000000049 -0.000000457 0.000000371 13 6 0.000000077 -0.000000005 0.000000027 14 6 0.000000108 0.000000359 -0.000000852 15 6 0.000000054 -0.000000260 -0.000000604 16 6 0.000000093 -0.000000408 -0.000000214 17 6 -0.000000083 0.000000469 -0.000000100 18 6 0.000000189 -0.000000214 -0.000000321 19 6 -0.000000031 -0.000000392 -0.000000375 20 6 0.000000003 0.000000518 -0.000000069 21 6 -0.000000158 -0.000000704 0.000001083 22 6 0.000000081 -0.000000762 -0.000000597 23 6 0.000000032 0.000000074 -0.000000144 24 6 -0.000000025 0.000000020 -0.000000275 25 6 -0.000000183 -0.000000076 0.000001513 26 6 -0.000000006 -0.000000176 -0.000000325 27 6 0.000000010 0.000000508 0.000000036 28 6 0.000000065 0.000000109 -0.000000211 29 6 -0.000000065 0.000000848 0.000000048 30 6 -0.000000063 0.000000587 0.000000094 31 6 -0.000000057 0.000000870 0.000000171 32 1 0.000000111 -0.000000500 -0.000000712 33 1 -0.000000064 -0.000000472 0.000000423 34 1 -0.000000001 -0.000000845 0.000000251 35 1 0.000000098 0.000000631 -0.000000781 36 1 0.000000111 0.000000407 -0.000000970 37 1 0.000000200 0.000000202 -0.000001299 38 1 -0.000000096 0.000000422 0.000000506 39 1 -0.000000048 0.000000801 0.000000088 40 1 0.000000107 -0.000000718 -0.000000392 41 1 -0.000000022 0.000000878 0.000000018 42 1 -0.000000132 -0.000001136 0.000001043 43 1 0.000000116 -0.000001059 -0.000000525 44 1 -0.000000301 0.000000255 0.000001832 45 1 0.000000099 -0.000000582 -0.000000403 46 1 -0.000000026 0.000000726 -0.000000050 47 1 0.000000018 -0.000000078 -0.000000189 48 1 -0.000000070 0.000001229 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001832 RMS 0.000000510 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 0.000000030 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 18 104 DE= -3.32D-11 DEPred=-2.92D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00150 0.00242 0.00297 0.00376 0.00547 Eigenvalues --- 0.00593 0.00962 0.01250 0.01503 0.01678 Eigenvalues --- 0.01819 0.01945 0.02017 0.02067 0.02081 Eigenvalues --- 0.02137 0.02143 0.02173 0.02176 0.02187 Eigenvalues --- 0.02205 0.02211 0.02214 0.02239 0.02250 Eigenvalues --- 0.02269 0.02276 0.02297 0.02453 0.02476 Eigenvalues --- 0.02518 0.02591 0.02879 0.03175 0.03909 Eigenvalues --- 0.04875 0.04943 0.05312 0.05585 0.05639 Eigenvalues --- 0.05715 0.05858 0.06026 0.06563 0.06624 Eigenvalues --- 0.07168 0.08244 0.08341 0.09401 0.12501 Eigenvalues --- 0.14391 0.15067 0.15267 0.15948 0.15993 Eigenvalues --- 0.15997 0.16001 0.16005 0.16006 0.16018 Eigenvalues --- 0.16027 0.16058 0.16189 0.16792 0.17261 Eigenvalues --- 0.17844 0.18791 0.20828 0.22003 0.22253 Eigenvalues --- 0.22708 0.23066 0.23279 0.23959 0.24214 Eigenvalues --- 0.24473 0.24739 0.24807 0.24998 0.25062 Eigenvalues --- 0.25276 0.25697 0.25854 0.26851 0.27830 Eigenvalues --- 0.28383 0.28781 0.29420 0.31157 0.31793 Eigenvalues --- 0.32244 0.33126 0.33676 0.34424 0.34507 Eigenvalues --- 0.34513 0.34578 0.34822 0.35128 0.35360 Eigenvalues --- 0.35407 0.35430 0.35476 0.35500 0.35550 Eigenvalues --- 0.35616 0.35743 0.35930 0.35989 0.36063 Eigenvalues --- 0.36360 0.40858 0.42084 0.42524 0.42674 Eigenvalues --- 0.43082 0.44464 0.45226 0.45594 0.46273 Eigenvalues --- 0.46534 0.46785 0.47521 0.47734 0.47831 Eigenvalues --- 0.48827 0.49415 0.50057 0.51641 0.52723 Eigenvalues --- 0.53730 0.54095 0.56344 0.57326 0.61606 Eigenvalues --- 0.64129 0.66811 1.26762 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-8.66094402D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80494 0.19506 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 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 -0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 0.00000 2.73434 R9 2.53645 0.00000 -0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 -0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 -0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 0.00000 2.55472 R15 2.19618 0.00000 -0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 -0.00000 0.00000 0.00000 2.94861 R17 2.92084 -0.00000 -0.00000 0.00000 -0.00000 2.92084 R18 2.89765 -0.00000 -0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 -0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 -0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63531 -0.00000 -0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 -0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 -0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 -0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 -0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 -0.00000 -0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 -0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 -0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 -0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 -0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 -0.00000 0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 -0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 -0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 0.00000 0.00000 -0.00000 0.00000 2.27579 A6 1.95767 0.00000 -0.00000 0.00000 0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 -0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 0.00000 -0.00000 0.00000 0.00000 1.93266 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 -0.00000 -0.00000 0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 -0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 -0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 0.00000 0.00000 -0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 -0.00000 0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 0.00000 -0.00000 0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 0.00000 -0.00000 0.00000 0.00000 1.94473 A26 1.90797 -0.00000 -0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 0.00000 -0.00000 0.00000 0.00000 2.14907 A28 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 -0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 -0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93100 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 -0.00000 0.00000 -0.00000 1.90085 A34 1.89749 -0.00000 -0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 -0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 -0.00000 -0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 -0.00000 0.00000 0.00000 2.11082 A38 2.18967 0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 -0.00000 -0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 0.00000 -0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 -0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 -0.00000 -0.00000 -0.00000 -0.00000 2.13361 A43 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 -0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 -0.00000 0.00000 0.00000 2.20868 A48 2.04932 0.00000 -0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 -0.00000 -0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 -0.00000 -0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 -0.00000 -0.00000 0.00000 0.00000 1.92863 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 0.00000 -0.00000 0.00000 0.00000 2.21086 A57 1.92267 0.00000 -0.00000 0.00000 0.00000 1.92267 A58 2.10837 -0.00000 0.00000 -0.00000 0.00000 2.10837 A59 2.25213 -0.00000 -0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 A61 2.08619 -0.00000 -0.00000 -0.00000 -0.00000 2.08619 A62 2.12735 0.00000 0.00000 -0.00000 -0.00000 2.12735 A63 2.12710 0.00000 -0.00000 0.00000 0.00000 2.12710 A64 2.08268 -0.00000 -0.00000 0.00000 0.00000 2.08268 A65 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A66 2.00426 0.00000 -0.00000 0.00000 -0.00000 2.00426 A67 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A68 2.15643 -0.00000 -0.00000 -0.00000 -0.00000 2.15643 A69 2.10937 0.00000 -0.00000 0.00000 0.00000 2.10937 A70 2.09996 0.00000 -0.00000 0.00000 -0.00000 2.09996 A71 2.07382 -0.00000 0.00000 -0.00000 0.00000 2.07382 A72 2.10847 0.00000 -0.00000 0.00000 0.00000 2.10847 A73 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0.00000 0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D119 3.13648 -0.00000 -0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 -0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 -0.00000 0.00000 -3.14083 D124 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 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=-2.255429D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726715 2.571941 2 9 0 -3.562987 -1.071724 1.753732 3 9 0 -7.004185 -1.083834 -1.411507 4 8 0 -0.860875 0.258430 -1.269403 5 7 0 -2.103447 2.031834 0.710582 6 7 0 1.541895 -1.033029 0.241349 7 7 0 -1.798962 2.729500 -0.403088 8 7 0 -3.482895 3.731117 0.711405 9 7 0 8.620908 0.986213 -1.665597 10 6 0 -1.547673 -0.221127 -0.144934 11 6 0 -0.889167 -1.576763 0.259139 12 6 0 -1.407279 0.798722 1.007980 13 6 0 -3.027265 -0.455957 -0.471873 14 6 0 -0.801481 -2.524471 -0.938158 15 6 0 0.471841 -1.400759 0.874605 16 6 0 -3.961824 -0.867180 0.477994 17 6 0 -3.505983 -0.269882 -1.770082 18 6 0 2.641013 -0.979577 1.066900 19 6 0 -5.299324 -1.084668 0.194703 20 6 0 -4.839758 -0.476113 -2.105839 21 6 0 -3.110423 2.639876 1.357008 22 6 0 2.392180 -1.322867 2.372489 23 6 0 -5.716753 -0.880302 -1.111863 24 6 0 3.933576 -0.568408 0.501219 25 6 0 -2.655858 3.736680 -0.357995 26 6 0 5.117458 -0.612741 1.250844 27 6 0 3.990420 -0.117212 -0.824675 28 6 0 6.322811 -0.213615 0.698904 29 6 0 5.191538 0.283530 -1.386913 30 6 0 6.367422 0.238934 -0.627060 31 6 0 7.609982 0.651011 -1.200513 32 1 0 -1.538710 -2.019640 1.021264 33 1 0 -0.345897 1.022474 1.144168 34 1 0 -1.815375 0.405591 1.939299 35 1 0 -0.137767 -2.106991 -1.696567 36 1 0 -1.789397 -2.680584 -1.379108 37 1 0 -0.406959 -3.493552 -0.621784 38 1 0 -1.036870 1.216801 -1.329808 39 1 0 -2.794836 0.038103 -2.528391 40 1 0 -5.988627 -1.401953 0.967904 41 1 0 -5.200508 -0.328869 -3.117465 42 1 0 -3.527697 2.261434 2.279953 43 1 0 3.074639 -1.355130 3.209628 44 1 0 -2.674820 4.499365 -1.124216 45 1 0 5.104034 -0.970015 2.275504 46 1 0 3.073654 -0.085907 -1.403025 47 1 0 7.234566 -0.252453 1.285425 48 1 0 5.227021 0.633239 -2.413300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429023 0.000000 3 F 8.732541 4.675546 0.000000 4 O 4.610889 4.267325 6.289843 0.000000 5 N 5.067337 3.584758 6.182870 2.934159 0.000000 6 N 2.560374 5.324342 8.704596 3.118259 4.785612 7 N 5.929267 4.713063 6.530909 2.781492 1.348967 8 N 7.147335 4.915297 6.331666 4.781020 2.188708 9 N 9.349953 12.820850 15.763666 9.517922 11.034099 10 C 3.857817 2.896539 5.667626 1.402176 2.473181 11 C 2.833109 3.104542 6.358261 2.388551 3.834090 12 C 3.665466 2.949880 6.381480 2.403528 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905296 14 C 3.915880 4.121002 6.385376 2.803175 5.017307 15 C 1.749067 4.142580 7.824175 3.020896 4.294381 16 C 5.218508 1.352190 3.587912 3.733133 3.451368 17 C 6.245473 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242584 9.959078 4.387960 5.630760 19 C 6.522256 2.333582 2.342320 4.862854 4.493589 20 C 7.387964 4.108671 2.352906 4.131669 4.659337 21 C 5.947334 3.760077 6.057399 4.198784 1.342230 22 C 1.712244 5.992491 10.132494 5.132859 5.850352 23 C 7.481951 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617124 11.115700 5.177405 6.576529 25 C 7.068712 5.329449 6.576868 4.018812 2.086508 26 C 4.705983 8.707106 12.419512 6.546071 7.708900 27 C 4.969021 8.038236 11.052605 4.886098 6.641584 28 C 6.079707 9.978878 13.521092 7.463404 8.720321 29 C 6.287103 9.399047 12.272162 6.053606 7.789279 30 C 6.764803 10.295582 13.459753 7.256808 8.761244 31 C 8.190137 11.684632 14.718291 8.480229 9.995482 32 H 2.772007 2.352180 6.055206 3.300943 4.102425 33 H 3.282723 3.886760 7.436452 2.583465 2.072628 34 H 3.387940 2.295875 6.353742 3.350894 2.058493 35 H 4.374434 4.970761 6.948079 2.510093 5.175725 36 H 4.787455 3.943189 5.453867 3.084152 5.164524 37 H 3.825920 4.633448 7.067800 3.834426 5.931539 38 H 5.200582 4.596394 6.395971 0.976267 2.442347 39 H 6.451723 4.489805 4.497199 2.318145 3.865737 40 H 6.925031 2.571052 2.606560 5.835774 5.191505 41 H 8.343609 5.192482 2.594902 4.753175 5.460646 42 H 5.848579 3.374625 6.074839 4.870513 2.131697 43 H 2.448293 6.801326 11.091041 6.176857 6.673030 44 H 8.005516 6.333124 7.070930 4.614868 3.127565 45 H 4.438825 8.683309 12.657645 7.046672 7.962906 46 H 4.892589 7.414981 10.127130 3.951827 5.979509 47 H 6.782687 10.838712 14.515739 8.504370 9.630519 48 H 7.110079 9.875996 12.391704 6.205760 8.090147 6 7 8 9 10 6 N 0.000000 7 N 5.072795 0.000000 8 N 6.940213 2.254099 0.000000 9 N 7.604354 10.639862 12.636720 0.000000 10 C 3.217737 2.972540 4.483151 10.352300 0.000000 11 C 2.491190 4.450862 5.924994 10.035685 1.560337 12 C 3.555371 2.423311 3.604869 10.380159 1.545644 13 C 4.660356 3.414762 4.374853 11.797659 1.533371 14 C 3.017789 5.374522 7.003101 10.081442 2.547822 15 C 1.296632 4.883451 6.480951 8.863269 2.551358 16 C 5.511300 4.288401 4.629059 12.897875 2.575567 17 C 5.487196 3.711992 4.708111 12.192217 2.545282 18 C 1.375665 5.969213 7.734292 6.862216 4.425933 19 C 6.841573 5.211311 5.172831 14.195849 3.864704 20 C 6.822385 4.735161 5.242016 13.547019 3.840310 21 C 6.031499 2.196793 1.321494 12.226809 3.589339 22 C 2.312736 6.456872 7.925811 7.773997 4.803509 23 C 7.385288 5.374209 5.438715 14.469244 4.330207 24 C 2.450212 6.675025 8.575205 5.392867 5.530118 25 C 6.382042 1.323146 1.351902 11.680768 4.115545 26 C 3.739034 7.857668 9.650191 4.830780 6.820963 27 C 2.823190 6.465173 8.545152 4.833850 5.580621 28 C 4.872161 8.708588 10.569434 3.508803 7.915595 29 C 4.207667 7.471130 9.567372 3.511695 6.871257 30 C 5.065346 8.540663 10.536393 2.591367 7.943100 31 C 6.460390 9.668725 11.670237 1.162168 9.259456 32 H 3.327431 4.964962 6.078411 10.930334 2.143536 33 H 2.933246 2.723847 4.167109 9.396790 2.156988 34 H 4.027893 3.299636 3.917584 11.056599 2.192822 35 H 2.780320 5.274874 7.146448 9.288878 2.819908 36 H 4.054359 5.497428 6.953279 11.040920 2.762343 37 H 3.255335 6.380586 7.964586 10.132138 3.498196 38 H 3.765674 1.930765 4.058495 9.666364 1.931964 39 H 5.256046 3.571035 4.960651 11.487494 2.702495 40 H 7.574480 6.041673 5.717770 15.035863 4.728089 41 H 7.565545 5.319021 5.839001 13.959545 4.710706 42 H 6.380451 3.225883 2.149958 12.836750 3.995458 43 H 3.356148 7.313543 8.666734 7.746663 5.822785 44 H 7.088924 2.102278 2.147719 11.841824 4.951010 45 H 4.102511 8.277236 9.913748 5.632717 7.117905 46 H 2.438706 5.715661 7.875838 5.656007 4.791424 47 H 5.840025 9.661664 11.448245 3.487802 8.898013 48 H 4.837744 7.602612 9.758242 3.493153 7.195270 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074131 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839253 4.483235 17 C 3.559972 3.641991 1.396117 3.617955 4.908802 18 C 3.670325 4.422046 5.896726 4.272906 2.218035 19 C 4.437994 4.399613 2.449868 4.856645 5.819668 20 C 4.734101 4.806556 2.440365 4.676208 6.160446 21 C 4.890739 2.532265 3.596652 6.104873 5.421444 22 C 3.911260 4.560583 6.181611 4.754336 2.436683 23 C 5.066586 5.087674 2.796963 5.185881 6.520401 24 C 4.932974 5.536297 7.029428 5.321537 3.579920 25 C 5.633358 3.472238 4.210596 6.555708 6.139632 26 C 6.163795 6.680076 8.326395 6.593958 4.726974 27 C 5.207237 5.773450 7.034709 5.363776 4.112839 28 C 7.352836 7.802221 9.426206 7.666522 5.972774 29 C 6.568498 7.038844 8.302582 6.633441 5.497893 30 C 7.532608 7.964464 9.421629 7.689367 6.300909 31 C 8.906689 9.284948 10.719483 8.994734 7.711610 32 H 1.094934 2.821456 2.624949 2.153531 2.108754 33 H 2.799009 1.093227 3.462237 4.138171 2.571656 34 H 2.758718 1.090160 2.832789 4.230012 3.102875 35 H 2.161141 4.167661 3.546122 1.090867 2.735199 36 H 2.170873 4.236717 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718686 38 H 3.217230 2.403591 2.737855 3.769073 3.739956 39 H 3.742951 3.874245 2.127765 3.615119 4.931722 40 H 5.151446 5.082649 3.426008 5.639114 6.461142 41 H 5.616614 5.716586 3.426120 5.377870 7.018627 42 H 5.077133 2.872911 3.899640 6.379136 5.602050 43 H 4.946339 5.438191 7.182979 5.796188 3.496994 44 H 6.482404 4.455074 5.010488 7.271746 6.979128 45 H 6.352349 6.865293 8.598276 6.900657 4.858525 46 H 4.548559 5.164714 6.182652 4.602104 3.699440 47 H 8.294704 8.709962 10.413198 8.642016 6.871814 48 H 7.030918 7.466357 8.549195 6.963478 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630000 6.807180 0.000000 19 C 1.384363 2.782145 7.988788 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714430 4.289738 6.801736 4.473754 4.969034 22 C 6.646062 7.284092 1.372708 7.997420 8.548294 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901085 7.784276 1.469617 9.252401 9.152958 25 C 4.857978 4.332348 7.233965 5.526191 5.056877 26 C 9.115668 9.143702 2.510216 10.480816 10.508669 27 C 8.093058 7.557325 2.478433 9.395449 8.929851 28 C 10.307748 10.134310 3.778591 11.665632 11.512533 29 C 9.412016 8.723529 3.757900 10.697274 10.085674 30 C 10.446911 9.952362 4.270877 11.770309 11.326913 31 C 11.791056 11.168578 5.700055 13.099977 12.533397 32 H 2.737661 3.837112 4.307424 3.962271 4.801892 33 H 4.133946 4.488784 3.596638 5.466075 5.744832 34 H 2.891816 4.132060 4.747543 4.171617 5.127127 35 H 4.570476 3.837349 4.077921 5.591397 4.993594 36 H 3.384775 2.985131 5.339000 4.164543 3.833083 37 H 4.554603 4.616772 4.296727 5.514038 5.563907 38 H 4.020756 2.915577 4.908677 5.078328 4.234399 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640538 1.083350 3.409542 41 H 3.840761 2.165719 8.911891 3.398744 1.084071 42 H 3.636447 4.776067 7.073092 4.322421 5.333933 43 H 7.563844 8.323452 2.218187 8.904279 9.574160 44 H 5.746587 4.884024 7.942158 6.309437 5.514157 45 H 9.242911 9.538834 2.743590 10.610030 10.877458 46 H 7.324381 6.592435 2.662020 8.582367 7.954136 47 H 11.242286 11.166728 4.655877 12.608754 12.543524 48 H 9.749139 8.803108 4.626057 10.979838 10.132385 21 22 23 24 25 21 C 0.000000 22 C 6.856615 0.000000 23 C 5.027916 8.836933 0.000000 24 C 7.787386 2.539047 9.789186 0.000000 25 C 2.085868 7.650964 5.590521 7.917870 0.000000 26 C 8.848096 3.031420 11.092074 1.401956 9.051534 27 C 7.923588 3.772245 9.741355 1.401714 7.696966 28 C 9.877318 4.413750 12.193213 2.423510 9.866020 29 C 9.055608 4.954798 10.973650 2.423491 8.635077 30 C 9.976502 5.219105 12.145576 2.801503 9.681229 31 C 11.199267 6.624801 13.414718 4.230702 10.752612 32 H 4.928904 4.214641 4.827460 5.685282 6.023753 33 H 3.209968 3.808735 6.128323 4.610659 3.867729 34 H 2.647307 4.569327 5.117017 6.005596 4.132810 35 H 6.379165 4.855172 5.742101 4.875790 6.502387 36 H 6.126886 5.779573 4.328574 6.383521 6.555509 37 H 6.988796 4.638181 5.938280 5.353302 7.576502 38 H 3.680183 5.649363 5.132899 5.589719 3.148862 39 H 4.686698 7.264709 3.374555 7.403912 4.290618 40 H 4.977132 8.498061 2.161358 9.968084 6.266650 41 H 5.762189 9.422131 2.143135 9.827703 5.533409 42 H 1.081279 6.921035 5.115359 8.175726 3.145668 43 H 7.592579 1.080552 9.807616 2.948251 8.455357 44 H 3.131122 8.473478 6.180157 8.485002 1.081269 45 H 9.019548 2.736432 11.338948 2.163180 9.450091 46 H 7.300032 4.031002 8.831030 2.144392 6.966460 47 H 10.741950 5.077026 13.186275 3.407542 10.790482 48 H 9.367752 5.896308 11.124331 3.407547 8.717534 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807103 6.131722 8.072742 7.510004 8.386003 33 H 5.703819 4.896823 6.796899 6.133156 6.987119 34 H 7.040962 6.451367 8.255427 7.757282 8.577420 35 H 6.207850 4.664906 7.145784 5.849100 6.997478 36 H 7.674456 6.347012 8.729948 7.584161 8.696140 37 H 6.505766 5.547773 7.602105 6.796686 7.734579 38 H 6.919736 5.225744 7.767024 6.298200 7.501574 39 H 8.792645 6.997605 9.675240 8.071269 9.359613 40 H 11.137686 10.219848 12.371581 11.549118 12.566159 41 H 11.208173 9.474960 12.139392 10.552937 11.846583 42 H 9.168351 8.474595 10.279012 9.663492 10.509739 43 H 2.925933 4.318181 4.261151 5.319272 5.301285 44 H 9.617387 8.113442 10.319559 8.928711 10.008026 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302501 3.269919 0.000000 34 H 9.937606 2.607888 1.781051 0.000000 35 H 8.238948 3.058901 4.231624 4.727257 0.000000 36 H 9.973954 2.502294 4.707787 4.531774 1.776983 37 H 9.043433 2.480501 4.849413 4.872997 1.774874 38 H 8.666308 4.031617 2.575998 3.457050 3.462728 39 H 10.507100 4.290945 4.522607 4.588533 3.514736 40 H 13.922603 4.492899 6.144048 4.650468 6.467538 41 H 12.990133 5.778975 6.599614 6.129390 5.550857 42 H 11.779432 4.885485 3.598456 2.547988 6.810835 43 H 6.636511 5.149126 4.649644 5.350338 5.912326 44 H 10.981476 6.956383 4.760066 5.184858 7.099870 45 H 4.581506 6.841117 5.911994 7.062829 6.674320 46 H 4.600254 5.557913 4.405681 5.942668 3.805807 47 H 2.671529 8.953386 7.688225 9.097363 8.165959 48 H 2.673887 8.037980 6.623028 8.282046 6.066591 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969677 4.804739 0.000000 39 H 3.118175 4.670085 2.432359 0.000000 40 H 4.977639 6.169029 6.054523 4.949560 0.000000 41 H 4.493120 6.262728 4.787557 2.503785 4.296846 42 H 6.390145 7.160932 4.508421 5.347940 4.604134 43 H 6.817050 5.601258 6.642726 8.325664 9.336504 44 H 7.238827 8.323603 3.674286 4.678565 7.084055 45 H 7.987592 6.718151 7.449238 9.299777 11.177814 46 H 5.512003 4.933259 4.312634 5.976704 9.459292 47 H 9.717380 8.516753 8.798568 10.733989 13.276860 48 H 7.828225 7.209831 6.383638 8.044726 11.889715 41 42 43 44 45 41 H 0.000000 42 H 6.216116 0.000000 43 H 10.467253 7.585162 0.000000 44 H 5.802068 4.162224 9.279741 0.000000 45 H 11.648124 9.216782 2.267012 10.098653 0.000000 46 H 8.453407 7.915312 4.784087 7.358492 4.293677 47 H 13.191753 11.096622 4.714175 11.250870 2.456485 48 H 10.495469 10.065920 6.340637 8.890881 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757729 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1739760748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 2432. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2464 746. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2432. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3382 2963. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000140 -0.000000947 -0.000000617 2 9 0.000000077 -0.000000880 -0.000000314 3 9 0.000000021 0.000000122 -0.000000263 4 8 -0.000000040 0.000000411 0.000000158 5 7 -0.000000198 -0.000000347 0.000000910 6 7 0.000000053 0.000000009 -0.000000409 7 7 -0.000000105 0.000000020 0.000001055 8 7 -0.000000193 -0.000000562 0.000001602 9 7 -0.000000099 0.000001128 0.000000281 10 6 -0.000000021 -0.000000051 -0.000000046 11 6 0.000000054 -0.000000142 -0.000000551 12 6 -0.000000034 -0.000000483 0.000000377 13 6 -0.000000025 -0.000000007 -0.000000118 14 6 0.000000124 0.000000293 -0.000000928 15 6 0.000000130 -0.000000323 -0.000000492 16 6 0.000000059 -0.000000407 -0.000000268 17 6 0.000000019 0.000000459 0.000000047 18 6 0.000000011 -0.000000268 -0.000000393 19 6 0.000000106 -0.000000389 -0.000000248 20 6 0.000000010 0.000000526 -0.000000073 21 6 -0.000000156 -0.000000696 0.000001106 22 6 0.000000101 -0.000000785 -0.000000467 23 6 0.000000010 0.000000087 -0.000000208 24 6 0.000000061 0.000000044 -0.000000231 25 6 -0.000000256 0.000000003 0.000001496 26 6 0.000000104 -0.000000181 -0.000000253 27 6 0.000000008 0.000000570 -0.000000150 28 6 0.000000017 0.000000123 -0.000000187 29 6 0.000000018 0.000000820 0.000000087 30 6 0.000000002 0.000000622 -0.000000008 31 6 -0.000000164 0.000000871 0.000000207 32 1 0.000000142 -0.000000473 -0.000000712 33 1 -0.000000037 -0.000000453 0.000000437 34 1 0.000000008 -0.000000842 0.000000210 35 1 0.000000089 0.000000636 -0.000000758 36 1 0.000000141 0.000000421 -0.000000946 37 1 0.000000186 0.000000214 -0.000001284 38 1 -0.000000104 0.000000450 0.000000518 39 1 -0.000000055 0.000000795 0.000000102 40 1 0.000000083 -0.000000724 -0.000000400 41 1 -0.000000046 0.000000883 -0.000000016 42 1 -0.000000070 -0.000001051 0.000000900 43 1 0.000000132 -0.000001048 -0.000000520 44 1 -0.000000280 0.000000278 0.000001781 45 1 0.000000081 -0.000000562 -0.000000410 46 1 -0.000000025 0.000000698 -0.000000042 47 1 0.000000014 -0.000000066 -0.000000169 48 1 -0.000000093 0.000001205 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001781 RMS 0.000000508 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 0.000000022 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 20 105 DE= 1.23D-11 DEPred=-2.26D-12 R=-5.44D+00 Trust test=-5.44D+00 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00162 0.00226 0.00300 0.00371 0.00552 Eigenvalues --- 0.00597 0.00960 0.01266 0.01503 0.01682 Eigenvalues --- 0.01820 0.01965 0.02020 0.02066 0.02081 Eigenvalues --- 0.02137 0.02144 0.02174 0.02176 0.02187 Eigenvalues --- 0.02206 0.02211 0.02219 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02448 0.02474 Eigenvalues --- 0.02518 0.02589 0.02873 0.03176 0.03911 Eigenvalues --- 0.04885 0.04946 0.05331 0.05588 0.05640 Eigenvalues --- 0.05722 0.05863 0.06042 0.06548 0.06630 Eigenvalues --- 0.07206 0.08288 0.08329 0.09420 0.12506 Eigenvalues --- 0.14688 0.15039 0.15351 0.15982 0.15991 Eigenvalues --- 0.15995 0.16001 0.16005 0.16006 0.16018 Eigenvalues --- 0.16035 0.16066 0.16198 0.16845 0.17341 Eigenvalues --- 0.17852 0.18844 0.21072 0.22036 0.22320 Eigenvalues --- 0.22714 0.23121 0.23289 0.24037 0.24223 Eigenvalues --- 0.24515 0.24806 0.24817 0.25001 0.25095 Eigenvalues --- 0.25530 0.25695 0.25853 0.26834 0.27847 Eigenvalues --- 0.28323 0.28810 0.29451 0.31224 0.31893 Eigenvalues --- 0.32308 0.33137 0.33981 0.34454 0.34512 Eigenvalues --- 0.34539 0.34611 0.34829 0.35268 0.35359 Eigenvalues --- 0.35406 0.35428 0.35478 0.35518 0.35562 Eigenvalues --- 0.35618 0.35745 0.35933 0.36004 0.36059 Eigenvalues --- 0.36405 0.41130 0.42111 0.42519 0.42613 Eigenvalues --- 0.43103 0.44547 0.45220 0.45595 0.46470 Eigenvalues --- 0.46751 0.46984 0.47559 0.47745 0.47831 Eigenvalues --- 0.48923 0.49459 0.50188 0.51721 0.52771 Eigenvalues --- 0.53715 0.54109 0.56400 0.57355 0.61817 Eigenvalues --- 0.64148 0.66798 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-5.87493991D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61606766D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 -0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 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3.13218 D84 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D85 0.00233 0.00000 0.00000 -0.00000 -0.00000 0.00233 D86 -3.13412 0.00000 0.00000 -0.00000 -0.00000 -3.13412 D87 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D88 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D89 -3.03440 -0.00000 0.00000 -0.00003 -0.00003 -3.03443 D90 0.10807 -0.00000 0.00000 -0.00003 -0.00003 0.10804 D91 0.11337 -0.00000 0.00000 -0.00003 -0.00003 0.11333 D92 -3.02736 -0.00000 0.00000 -0.00003 -0.00003 -3.02739 D93 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 0.00168 0.00000 0.00000 0.00000 0.00000 0.00168 D95 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D96 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D97 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D98 -0.00264 0.00000 0.00000 -0.00000 -0.00000 -0.00264 D99 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D100 3.13837 0.00000 0.00000 -0.00000 -0.00000 3.13837 D101 -3.13561 0.00000 0.00000 -0.00000 -0.00000 -3.13561 D102 0.01473 -0.00000 0.00000 -0.00000 -0.00000 0.01473 D103 0.00511 0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13048 0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14036 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.639658D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726711 2.571938 2 9 0 -3.562987 -1.071729 1.753728 3 9 0 -7.004184 -1.083834 -1.411512 4 8 0 -0.860876 0.258440 -1.269400 5 7 0 -2.103453 2.031833 0.710592 6 7 0 1.541897 -1.033028 0.241346 7 7 0 -1.798972 2.729504 -0.403077 8 7 0 -3.482906 3.731112 0.711424 9 7 0 8.620915 0.986194 -1.665601 10 6 0 -1.547674 -0.221124 -0.144934 11 6 0 -0.889166 -1.576760 0.259133 12 6 0 -1.407281 0.798721 1.007985 13 6 0 -3.027265 -0.455954 -0.471874 14 6 0 -0.801478 -2.524462 -0.938168 15 6 0 0.471842 -1.400757 0.874601 16 6 0 -3.961824 -0.867181 0.477991 17 6 0 -3.505982 -0.269876 -1.770083 18 6 0 2.641014 -0.979574 1.066899 19 6 0 -5.299324 -1.084670 0.194699 20 6 0 -4.839757 -0.476108 -2.105841 21 6 0 -3.110429 2.639869 1.357022 22 6 0 2.392179 -1.322864 2.372487 23 6 0 -5.716752 -0.880301 -1.111867 24 6 0 3.933578 -0.568409 0.501217 25 6 0 -2.655871 3.736681 -0.357978 26 6 0 5.117454 -0.612709 1.250854 27 6 0 3.990430 -0.117249 -0.824688 28 6 0 6.322808 -0.213587 0.698913 29 6 0 5.191550 0.283488 -1.386927 30 6 0 6.367427 0.238924 -0.627062 31 6 0 7.609989 0.650996 -1.200516 32 1 0 -1.538708 -2.019642 1.021256 33 1 0 -0.345899 1.022476 1.144172 34 1 0 -1.815375 0.405587 1.939302 35 1 0 -0.137766 -2.106977 -1.696575 36 1 0 -1.789394 -2.680576 -1.379118 37 1 0 -0.406953 -3.493544 -0.621798 38 1 0 -1.036874 1.216810 -1.329803 39 1 0 -2.794835 0.038113 -2.528390 40 1 0 -5.988626 -1.401958 0.967899 41 1 0 -5.200507 -0.328861 -3.117467 42 1 0 -3.527700 2.261423 2.279967 43 1 0 3.074637 -1.355130 3.209626 44 1 0 -2.674836 4.499369 -1.124196 45 1 0 5.104024 -0.969950 2.275526 46 1 0 3.073668 -0.085968 -1.403047 47 1 0 7.234558 -0.252399 1.285444 48 1 0 5.227038 0.633169 -2.413324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429020 0.000000 3 F 8.732539 4.675546 0.000000 4 O 4.610886 4.267325 6.289843 0.000000 5 N 5.067331 3.584755 6.182869 2.934159 0.000000 6 N 2.560374 5.324344 8.704597 3.118262 4.785618 7 N 5.929262 4.713059 6.530904 2.781492 1.348967 8 N 7.147328 4.915291 6.331663 4.781021 2.188708 9 N 9.349954 12.820855 15.763670 9.517928 11.034116 10 C 3.857814 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358260 2.388550 3.834090 12 C 3.665460 2.949879 6.381481 2.403528 1.446949 13 C 5.007364 2.370545 4.134373 2.416537 2.905295 14 C 3.915883 4.121004 6.385375 2.803174 5.017307 15 C 1.749067 4.142580 7.824175 3.020895 4.294381 16 C 5.218505 1.352190 3.587912 3.733132 3.451366 17 C 6.245471 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242584 9.959078 4.387961 5.630763 19 C 6.522254 2.333582 2.342320 4.862854 4.493587 20 C 7.387961 4.108671 2.352906 4.131669 4.659337 21 C 5.947326 3.760072 6.057398 4.198785 1.342230 22 C 1.712244 5.992490 10.132493 5.132858 5.850350 23 C 7.481949 3.589845 1.337420 4.990099 4.985761 24 C 3.978312 7.617125 11.115702 5.177407 6.576536 25 C 7.068707 5.329443 6.576862 4.018813 2.086508 26 C 4.705983 8.707103 12.419511 6.546068 7.708889 27 C 4.969022 8.038245 11.052610 4.886111 6.641615 28 C 6.079707 9.978877 13.521092 7.463402 8.720316 29 C 6.287104 9.399055 12.272167 6.053618 7.789310 30 C 6.764804 10.295586 13.459755 7.256813 8.761258 31 C 8.190138 11.684636 14.718294 8.480235 9.995498 32 H 2.772007 2.352182 6.055206 3.300942 4.102426 33 H 3.282718 3.886760 7.436452 2.583464 2.072628 34 H 3.387932 2.295876 6.353744 3.350894 2.058493 35 H 4.374437 4.970762 6.948077 2.510092 5.175725 36 H 4.787457 3.943190 5.453867 3.084152 5.164525 37 H 3.825925 4.633451 7.067800 3.834425 5.931540 38 H 5.200580 4.596392 6.395969 0.976267 2.442348 39 H 6.451721 4.489805 4.497199 2.318146 3.865739 40 H 6.925029 2.571051 2.606560 5.835774 5.191502 41 H 8.343607 5.192482 2.594902 4.753175 5.460646 42 H 5.848569 3.374621 6.074841 4.870514 2.131696 43 H 2.448292 6.801324 11.091039 6.176856 6.673028 44 H 8.005512 6.333119 7.070923 4.614869 3.127565 45 H 4.438825 8.683301 12.657643 7.046664 7.962879 46 H 4.892590 7.414995 10.127137 3.951849 5.979559 47 H 6.782687 10.838707 14.515737 8.504365 9.630504 48 H 7.110080 9.876008 12.391711 6.205778 8.090192 6 7 8 9 10 6 N 0.000000 7 N 5.072803 0.000000 8 N 6.940220 2.254099 0.000000 9 N 7.604354 10.639884 12.636744 0.000000 10 C 3.217740 2.972539 4.483150 10.352306 0.000000 11 C 2.491190 4.450862 5.924994 10.035685 1.560337 12 C 3.555375 2.423311 3.604869 10.380169 1.545644 13 C 4.660358 3.414759 4.374852 11.797663 1.533370 14 C 3.017787 5.374521 7.003101 10.081436 2.547822 15 C 1.296631 4.883453 6.480952 8.863269 2.551359 16 C 5.511302 4.288397 4.629055 12.897879 2.575567 17 C 5.487197 3.711990 4.708111 12.192221 2.545281 18 C 1.375665 5.969218 7.734296 6.862216 4.425934 19 C 6.841575 5.211307 5.172826 14.195853 3.864704 20 C 6.822386 4.735158 5.242015 13.547022 3.840310 21 C 6.031504 2.196793 1.321494 12.226828 3.589339 22 C 2.312736 6.456872 7.925808 7.773998 4.803507 23 C 7.385289 5.374205 5.438712 14.469247 4.330207 24 C 2.450213 6.675036 8.575214 5.392867 5.530121 25 C 6.382050 1.323146 1.351902 11.680794 4.115544 26 C 3.739035 7.857660 9.650179 4.830780 6.820960 27 C 2.823189 6.465210 8.545190 4.833850 5.580632 28 C 4.872162 8.708586 10.569429 3.508803 7.915593 29 C 4.207666 7.471168 9.567412 3.511695 6.871267 30 C 5.065346 8.540681 10.536412 2.591367 7.943105 31 C 6.460390 9.668746 11.670259 1.162167 9.259462 32 H 3.327431 4.964962 6.078410 10.930334 2.143536 33 H 2.933252 2.723848 4.167109 9.396802 2.156988 34 H 4.027896 3.299636 3.917584 11.056608 2.192822 35 H 2.780319 5.274874 7.146447 9.288873 2.819907 36 H 4.054358 5.497427 6.953279 11.040915 2.762344 37 H 3.255330 6.380586 7.964585 10.132126 3.498196 38 H 3.765680 1.930766 4.058496 9.666376 1.931964 39 H 5.256047 3.571035 4.960653 11.487498 2.702495 40 H 7.574481 6.041668 5.717763 15.035866 4.728089 41 H 7.565546 5.319018 5.839002 13.959548 4.710706 42 H 6.380454 3.225883 2.149958 12.836766 3.995458 43 H 3.356148 7.313544 8.666732 7.746665 5.822783 44 H 7.088932 2.102278 2.147719 11.841854 4.951010 45 H 4.102514 8.277212 9.913717 5.632716 7.117897 46 H 2.438703 5.715719 7.875897 5.656007 4.791442 47 H 5.840027 9.661652 11.448227 3.487802 8.898009 48 H 4.837742 7.602666 9.758300 3.493153 7.195285 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074131 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839254 4.483235 17 C 3.559971 3.641992 1.396117 3.617953 4.908801 18 C 3.670325 4.422047 5.896727 4.272906 2.218035 19 C 4.437994 4.399613 2.449868 4.856645 5.819668 20 C 4.734100 4.806557 2.440365 4.676207 6.160446 21 C 4.890739 2.532265 3.596652 6.104873 5.421444 22 C 3.911260 4.560580 6.181609 4.754337 2.436683 23 C 5.066585 5.087674 2.796963 5.185880 6.520401 24 C 4.932974 5.536301 7.029430 5.321535 3.579920 25 C 5.633358 3.472238 4.210593 6.555708 6.139634 26 C 6.163797 6.680067 8.326392 6.593965 4.726975 27 C 5.207236 5.773472 7.034717 5.363762 4.112838 28 C 7.352837 7.802216 9.426205 7.666527 5.972775 29 C 6.568496 7.038866 8.302590 6.633427 5.497893 30 C 7.532608 7.964473 9.421633 7.689362 6.300909 31 C 8.906689 9.284958 10.719488 8.994728 7.711610 32 H 1.094934 2.821457 2.624949 2.153531 2.108753 33 H 2.799010 1.093227 3.462237 4.138171 2.571658 34 H 2.758719 1.090160 2.832790 4.230013 3.102874 35 H 2.161141 4.167661 3.546121 1.090867 2.735199 36 H 2.170873 4.236718 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718685 38 H 3.217230 2.403592 2.737853 3.769073 3.739957 39 H 3.742950 3.874246 2.127766 3.615117 4.931721 40 H 5.151446 5.082649 3.426008 5.639114 6.461142 41 H 5.616613 5.716586 3.426120 5.377868 7.018626 42 H 5.077133 2.872910 3.899641 6.379136 5.602049 43 H 4.946339 5.438188 7.182978 5.796189 3.496994 44 H 6.482404 4.455074 5.010485 7.271746 6.979130 45 H 6.352353 6.865272 8.598271 6.900673 4.858528 46 H 4.548556 5.164751 6.182666 4.602079 3.699439 47 H 8.294705 8.709950 10.413194 8.642025 6.871815 48 H 7.030915 7.466388 8.549207 6.963457 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630001 6.807180 0.000000 19 C 1.384363 2.782145 7.988789 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714428 4.289740 6.801738 4.473751 4.969035 22 C 6.646060 7.284091 1.372708 7.997419 8.548293 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901087 7.784278 1.469617 9.252402 9.152960 25 C 4.857973 4.332346 7.233970 5.526185 5.056874 26 C 9.115666 9.143700 2.510216 10.480814 10.508668 27 C 8.093066 7.557332 2.478433 9.395455 8.929856 28 C 10.307747 10.134309 3.778591 11.665632 11.512533 29 C 9.412024 8.723536 3.757901 10.697281 10.085679 30 C 10.446915 9.952366 4.270877 11.770313 11.326915 31 C 11.791059 11.168582 5.700056 13.099981 12.533401 32 H 2.737662 3.837111 4.307424 3.962272 4.801891 33 H 4.133946 4.488784 3.596641 5.466075 5.744832 34 H 2.891818 4.132062 4.747543 4.171619 5.127129 35 H 4.570476 3.837346 4.077922 5.591396 4.993591 36 H 3.384775 2.985130 5.339000 4.164543 3.833082 37 H 4.554605 4.616771 4.296725 5.514040 5.563906 38 H 4.020755 2.915575 4.908681 5.078326 4.234397 39 H 3.349589 1.084259 6.596230 3.866306 2.150505 40 H 2.152655 3.865446 8.640538 1.083350 3.409542 41 H 3.840761 2.165719 8.911891 3.398744 1.084071 42 H 3.636446 4.776070 7.073092 4.322421 5.333936 43 H 7.563842 8.323451 2.218187 8.904277 9.574158 44 H 5.746581 4.884022 7.942165 6.309430 5.514152 45 H 9.242905 9.538829 2.743591 10.610026 10.877455 46 H 7.324394 6.592446 2.662020 8.582377 7.954145 47 H 11.242282 11.166725 4.655877 12.608751 12.543522 48 H 9.749150 8.803118 4.626057 10.979847 10.132393 21 22 23 24 25 21 C 0.000000 22 C 6.856612 0.000000 23 C 5.027916 8.836931 0.000000 24 C 7.787392 2.539048 9.789187 0.000000 25 C 2.085868 7.650964 5.590516 7.917881 0.000000 26 C 8.848084 3.031419 11.092073 1.401956 9.051525 27 C 7.923620 3.772246 9.741361 1.401714 7.697006 28 C 9.877311 4.413750 12.193213 2.423510 9.866018 29 C 9.055641 4.954799 10.973655 2.423491 8.635119 30 C 9.976516 5.219106 12.145579 2.801503 9.681250 31 C 11.199284 6.624802 13.414721 4.230702 10.752636 32 H 4.928904 4.214641 4.827459 5.685282 6.023752 33 H 3.209968 3.808733 6.128323 4.610664 3.867730 34 H 2.647307 4.569322 5.117019 6.005598 4.132810 35 H 6.379164 4.855175 5.742099 4.875790 6.502386 36 H 6.126886 5.779574 4.328574 6.383519 6.555508 37 H 6.988796 4.638182 5.938280 5.353297 7.576502 38 H 3.680185 5.649363 5.132897 5.589726 3.148864 39 H 4.686701 7.264708 3.374555 7.403913 4.290618 40 H 4.977128 8.498060 2.161358 9.968086 6.266643 41 H 5.762191 9.422129 2.143135 9.827704 5.533406 42 H 1.081279 6.921029 5.115360 8.175730 3.145668 43 H 7.592575 1.080552 9.807614 2.948252 8.455357 44 H 3.131122 8.473479 6.180150 8.485015 1.081269 45 H 9.019517 2.736431 11.338945 2.163181 9.450063 46 H 7.300084 4.031004 8.831039 2.144392 6.966522 47 H 10.741932 5.077026 13.186273 3.407542 10.790467 48 H 9.367802 5.896310 11.124339 3.407547 8.717596 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807105 6.131720 8.072743 7.510002 8.386003 33 H 5.703809 4.896849 6.796893 6.133180 6.987129 34 H 7.040952 6.451385 8.255420 7.757300 8.577427 35 H 6.207859 4.664891 7.145789 5.849086 6.997474 36 H 7.674463 6.347000 8.729952 7.584149 8.696137 37 H 6.505775 5.547749 7.602110 6.796663 7.734569 38 H 6.919732 5.225767 7.767023 6.298223 7.501585 39 H 8.792644 6.997612 9.675240 8.071276 9.359616 40 H 11.137684 10.219854 12.371580 11.549124 12.566162 41 H 11.208172 9.474964 12.139392 10.552942 11.846585 42 H 9.168337 8.474624 10.279004 9.663522 10.509751 43 H 2.925932 4.318184 4.261151 5.319275 5.301287 44 H 9.617380 8.113485 10.319558 8.928757 10.008050 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302512 3.269921 0.000000 34 H 9.937613 2.607890 1.781051 0.000000 35 H 8.238943 3.058901 4.231624 4.727257 0.000000 36 H 9.973949 2.502294 4.707787 4.531775 1.776983 37 H 9.043422 2.480501 4.849414 4.872998 1.774873 38 H 8.666320 4.031618 2.575998 3.457051 3.462727 39 H 10.507104 4.290944 4.522607 4.588535 3.514732 40 H 13.922606 4.492900 6.144048 4.650470 6.467537 41 H 12.990135 5.778974 6.599614 6.129392 5.550854 42 H 11.779446 4.885484 3.598455 2.547987 6.810834 43 H 6.636513 5.149126 4.649642 5.350333 5.912328 44 H 10.981504 6.956383 4.760066 5.184858 7.099870 45 H 4.581505 6.841121 5.911970 7.062807 6.674338 46 H 4.600254 5.557910 4.405725 5.942698 3.805778 47 H 2.671529 8.953387 7.688211 9.097349 8.165970 48 H 2.673887 8.037977 6.623063 8.282073 6.066568 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969677 4.804738 0.000000 39 H 3.118173 4.670083 2.432358 0.000000 40 H 4.977640 6.169031 6.054521 4.949560 0.000000 41 H 4.493118 6.262726 4.787555 2.503785 4.296846 42 H 6.390146 7.160932 4.508422 5.347943 4.604133 43 H 6.817051 5.601259 6.642727 8.325663 9.336503 44 H 7.238826 8.323602 3.674287 4.678565 7.084047 45 H 7.987608 6.718176 7.449225 9.299773 11.177809 46 H 5.511981 4.933219 4.312674 5.976715 9.459302 47 H 9.717389 8.516765 8.798562 10.733986 13.276857 48 H 7.828206 7.209797 6.383671 8.044737 11.889724 41 42 43 44 45 41 H 0.000000 42 H 6.216120 0.000000 43 H 10.467251 7.585155 0.000000 44 H 5.802064 4.162224 9.279742 0.000000 45 H 11.648121 9.216749 2.267007 10.098626 0.000000 46 H 8.453414 7.915358 4.784091 7.358558 4.293678 47 H 13.191752 11.096602 4.714174 11.250856 2.456484 48 H 10.495476 10.065964 6.340641 8.890949 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757731 0.0628114 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1738291958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3489. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2429 777. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3489. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3094 360. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000059 -0.000000950 -0.000000746 2 9 0.000000073 -0.000000875 -0.000000346 3 9 0.000000103 0.000000133 -0.000000228 4 8 -0.000000055 0.000000438 0.000000065 5 7 -0.000000012 -0.000000456 0.000000677 6 7 0.000000102 0.000000064 -0.000000367 7 7 -0.000000212 0.000000068 0.000001149 8 7 -0.000000295 -0.000000310 0.000001398 9 7 -0.000000006 0.000001155 0.000000241 10 6 0.000000115 -0.000000003 0.000000052 11 6 0.000000098 -0.000000096 -0.000000451 12 6 -0.000000044 -0.000000377 0.000000373 13 6 0.000000035 0.000000004 -0.000000202 14 6 0.000000168 0.000000205 -0.000000975 15 6 0.000000067 -0.000000384 -0.000000404 16 6 -0.000000090 -0.000000492 -0.000000036 17 6 -0.000000078 0.000000478 -0.000000103 18 6 0.000000033 -0.000000337 -0.000000420 19 6 0.000000143 -0.000000373 -0.000000245 20 6 -0.000000092 0.000000490 -0.000000002 21 6 -0.000000048 -0.000000828 0.000001185 22 6 0.000000182 -0.000000720 -0.000000476 23 6 0.000000010 0.000000116 -0.000000365 24 6 0.000000050 0.000000056 -0.000000224 25 6 -0.000000182 -0.000000102 0.000001569 26 6 0.000000115 -0.000000205 -0.000000260 27 6 -0.000000027 0.000000608 -0.000000164 28 6 -0.000000005 0.000000078 -0.000000091 29 6 -0.000000036 0.000000819 0.000000114 30 6 0.000000082 0.000000648 -0.000000068 31 6 -0.000000305 0.000000839 0.000000261 32 1 0.000000131 -0.000000441 -0.000000720 33 1 -0.000000081 -0.000000472 0.000000444 34 1 -0.000000004 -0.000000887 0.000000207 35 1 0.000000091 0.000000652 -0.000000761 36 1 0.000000125 0.000000430 -0.000000946 37 1 0.000000160 0.000000231 -0.000001274 38 1 -0.000000092 0.000000424 0.000000561 39 1 -0.000000019 0.000000798 0.000000124 40 1 0.000000083 -0.000000730 -0.000000397 41 1 -0.000000035 0.000000880 0.000000003 42 1 -0.000000168 -0.000001071 0.000001029 43 1 0.000000141 -0.000001028 -0.000000533 44 1 -0.000000283 0.000000256 0.000001801 45 1 0.000000080 -0.000000596 -0.000000435 46 1 -0.000000002 0.000000714 -0.000000027 47 1 0.000000027 -0.000000089 -0.000000177 48 1 -0.000000104 0.000001235 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001801 RMS 0.000000512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000037 Search for a local minimum. Step number 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 20 106 DE= -2.73D-11 DEPred=-3.64D-12 R= 7.50D+00 Trust test= 7.50D+00 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00132 0.00264 0.00288 0.00368 0.00553 Eigenvalues --- 0.00609 0.00961 0.01267 0.01503 0.01681 Eigenvalues --- 0.01819 0.01977 0.02020 0.02067 0.02081 Eigenvalues --- 0.02137 0.02143 0.02173 0.02176 0.02187 Eigenvalues --- 0.02205 0.02211 0.02220 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02449 0.02476 Eigenvalues --- 0.02518 0.02591 0.02881 0.03175 0.03909 Eigenvalues --- 0.04876 0.04948 0.05292 0.05581 0.05641 Eigenvalues --- 0.05721 0.05858 0.06043 0.06551 0.06631 Eigenvalues --- 0.07189 0.08323 0.08334 0.09431 0.12474 Eigenvalues --- 0.14736 0.15151 0.15450 0.15984 0.15994 Eigenvalues --- 0.15996 0.16001 0.16005 0.16006 0.16019 Eigenvalues --- 0.16036 0.16073 0.16209 0.16890 0.17429 Eigenvalues --- 0.17839 0.18888 0.20987 0.22050 0.22352 Eigenvalues --- 0.22726 0.23199 0.23308 0.24040 0.24235 Eigenvalues --- 0.24547 0.24814 0.24843 0.25000 0.25101 Eigenvalues --- 0.25547 0.25704 0.25854 0.26861 0.27872 Eigenvalues --- 0.28456 0.28846 0.29457 0.31297 0.31911 Eigenvalues --- 0.32315 0.33204 0.34078 0.34466 0.34512 Eigenvalues --- 0.34558 0.34625 0.34834 0.35248 0.35364 Eigenvalues --- 0.35406 0.35427 0.35482 0.35528 0.35572 Eigenvalues --- 0.35627 0.35746 0.35938 0.35986 0.36064 Eigenvalues --- 0.36375 0.41399 0.42185 0.42512 0.42601 Eigenvalues --- 0.43096 0.44692 0.45161 0.45595 0.46456 Eigenvalues --- 0.46751 0.47289 0.47593 0.47754 0.47841 Eigenvalues --- 0.49029 0.49486 0.50336 0.51683 0.53014 Eigenvalues --- 0.53723 0.54080 0.56495 0.57359 0.61844 Eigenvalues --- 0.64196 0.66797 1.26916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.02163388D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31982146D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 -0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 -0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90645 -0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 -0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94473 -0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93100 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 -0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 -0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 -0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 -0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 -0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 -0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 -0.00000 -0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 -0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 -0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 3.12694 -0.00000 0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D4 3.13228 -0.00000 0.00000 -0.00001 -0.00001 3.13228 D5 -2.79238 -0.00000 0.00000 0.00001 0.00001 -2.79237 D6 -0.71241 0.00000 0.00000 0.00001 0.00001 -0.71240 D7 1.41114 0.00000 0.00000 0.00001 0.00001 1.41115 D8 3.10118 0.00000 0.00000 0.00000 0.00000 3.10118 D9 0.00207 -0.00000 0.00000 -0.00000 -0.00000 0.00207 D10 -0.99656 -0.00000 0.00000 -0.00000 -0.00000 -0.99656 D11 1.08635 -0.00000 0.00000 -0.00000 -0.00000 1.08634 D12 -3.13353 0.00000 0.00000 -0.00000 -0.00000 -3.13353 D13 2.09241 -0.00000 0.00000 0.00000 0.00000 2.09241 D14 -2.10787 -0.00000 0.00000 0.00000 0.00000 -2.10787 D15 -0.04456 0.00000 0.00000 0.00000 0.00000 -0.04456 D16 -0.00742 0.00000 0.00000 0.00000 0.00000 -0.00742 D17 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D18 -3.10075 0.00000 0.00000 -0.00000 -0.00000 -3.10076 D19 0.04737 -0.00000 0.00000 -0.00000 -0.00000 0.04736 D20 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D21 -3.12564 0.00000 0.00000 0.00000 0.00000 -3.12563 D22 0.00253 -0.00000 0.00000 -0.00000 -0.00000 0.00253 D23 -3.13361 -0.00000 0.00000 0.00000 0.00000 -3.13361 D24 0.00391 -0.00000 0.00000 0.00000 0.00000 0.00391 D25 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D26 0.00908 -0.00000 0.00000 -0.00000 -0.00000 0.00908 D27 -3.13935 -0.00000 0.00000 0.00000 0.00000 -3.13935 D28 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D29 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D30 -0.90346 0.00000 0.00000 0.00000 0.00000 -0.90346 D31 1.25887 -0.00000 0.00000 0.00000 0.00000 1.25887 D32 -2.97454 0.00000 0.00000 0.00000 0.00000 -2.97453 D33 -2.97404 0.00000 0.00000 -0.00000 -0.00000 -2.97404 D34 -0.81172 -0.00000 0.00000 -0.00000 -0.00000 -0.81172 D35 1.23807 0.00000 0.00000 -0.00000 -0.00000 1.23807 D36 1.19296 0.00000 0.00000 0.00000 0.00000 1.19296 D37 -2.92790 -0.00000 0.00000 0.00000 0.00000 -2.92790 D38 -0.87812 0.00000 0.00000 0.00000 0.00000 -0.87812 D39 1.17325 -0.00000 0.00000 -0.00001 -0.00001 1.17325 D40 -0.91099 -0.00000 0.00000 -0.00001 -0.00001 -0.91100 D41 -3.01159 -0.00000 0.00000 -0.00001 -0.00001 -3.01160 D42 -3.05882 -0.00000 0.00000 -0.00000 -0.00000 -3.05883 D43 1.14012 -0.00000 0.00000 -0.00000 -0.00000 1.14012 D44 -0.96048 -0.00000 0.00000 -0.00000 -0.00000 -0.96048 D45 -0.95436 -0.00000 0.00000 -0.00000 -0.00000 -0.95436 D46 -3.03860 -0.00000 0.00000 -0.00001 -0.00001 -3.03861 D47 1.14398 -0.00000 0.00000 -0.00000 -0.00000 1.14398 D48 -3.08297 -0.00000 0.00000 -0.00000 -0.00000 -3.08297 D49 0.06581 -0.00000 0.00000 -0.00000 -0.00000 0.06580 D50 1.14054 0.00000 0.00000 -0.00000 -0.00000 1.14053 D51 -1.99387 0.00000 0.00000 -0.00000 -0.00000 -1.99387 D52 -0.97178 -0.00000 0.00000 -0.00000 -0.00000 -0.97178 D53 2.17700 -0.00000 0.00000 -0.00000 -0.00000 2.17700 D54 1.12402 0.00000 0.00000 0.00000 0.00000 1.12403 D55 -0.97686 0.00000 0.00000 0.00000 0.00000 -0.97686 D56 -3.06857 0.00000 0.00000 0.00000 0.00000 -3.06856 D57 -1.06571 -0.00000 0.00000 0.00000 0.00000 -1.06571 D58 3.11659 -0.00000 0.00000 0.00000 0.00000 3.11659 D59 1.02488 -0.00000 0.00000 0.00000 0.00000 1.02489 D60 -3.11801 -0.00000 0.00000 0.00000 0.00000 -3.11801 D61 1.06429 0.00000 0.00000 0.00000 0.00000 1.06429 D62 -1.02742 0.00000 0.00000 0.00000 0.00000 -1.02742 D63 1.93175 0.00000 0.00000 0.00002 0.00002 1.93176 D64 -1.23353 0.00000 0.00000 0.00001 0.00001 -1.23352 D65 -2.17804 0.00000 0.00000 0.00002 0.00002 -2.17802 D66 0.93987 0.00000 0.00000 0.00001 0.00001 0.93988 D67 -0.10689 0.00000 0.00000 0.00002 0.00002 -0.10688 D68 3.01102 0.00000 0.00000 0.00001 0.00001 3.01103 D69 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D70 -3.13958 0.00000 0.00000 -0.00000 -0.00000 -3.13958 D71 3.13644 0.00000 0.00000 0.00000 0.00000 3.13644 D72 -0.00489 0.00000 0.00000 0.00000 0.00000 -0.00489 D73 3.13869 -0.00000 0.00000 0.00000 0.00000 3.13869 D74 0.00604 -0.00000 0.00000 0.00000 0.00000 0.00604 D75 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12884 0.00000 0.00000 -0.00000 -0.00000 -3.12884 D77 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 D78 0.00275 -0.00000 0.00000 -0.00000 -0.00000 0.00275 D79 0.00225 0.00000 0.00000 -0.00000 -0.00000 0.00225 D80 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 D81 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D82 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D83 3.13218 -0.00000 0.00000 -0.00000 -0.00000 3.13218 D84 -0.00882 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0.00001 0.01474 D103 0.00511 -0.00000 0.00000 0.00000 0.00000 0.00512 D104 -3.12773 0.00000 0.00000 0.00001 0.00001 -3.12772 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13931 D109 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 -0.00000 0.00000 -0.00001 -0.00001 3.13048 D112 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.751066D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726722 2.571945 2 9 0 -3.562986 -1.071719 1.753737 3 9 0 -7.004189 -1.083834 -1.411496 4 8 0 -0.860875 0.258416 -1.269408 5 7 0 -2.103440 2.031835 0.710566 6 7 0 1.541893 -1.033030 0.241353 7 7 0 -1.798949 2.729494 -0.403107 8 7 0 -3.482878 3.731126 0.711379 9 7 0 8.620897 0.986242 -1.665589 10 6 0 -1.547673 -0.221134 -0.144936 11 6 0 -0.889169 -1.576767 0.259145 12 6 0 -1.407277 0.798722 1.007973 13 6 0 -3.027266 -0.455962 -0.471871 14 6 0 -0.801486 -2.524483 -0.938146 15 6 0 0.471840 -1.400762 0.874610 16 6 0 -3.961824 -0.867179 0.477998 17 6 0 -3.505985 -0.269891 -1.770080 18 6 0 2.641012 -0.979580 1.066903 19 6 0 -5.299325 -1.084665 0.194711 20 6 0 -4.839761 -0.476120 -2.105834 21 6 0 -3.110412 2.639886 1.356988 22 6 0 2.392181 -1.322874 2.372491 23 6 0 -5.716756 -0.880304 -1.111856 24 6 0 3.933573 -0.568407 0.501221 25 6 0 -2.655839 3.736679 -0.358020 26 6 0 5.117464 -0.612786 1.250830 27 6 0 3.990407 -0.117161 -0.824655 28 6 0 6.322815 -0.213652 0.698891 29 6 0 5.191524 0.283588 -1.386892 30 6 0 6.367415 0.238949 -0.627054 31 6 0 7.609974 0.651033 -1.200506 32 1 0 -1.538712 -2.019640 1.021273 33 1 0 -0.345894 1.022472 1.144162 34 1 0 -1.815376 0.405598 1.939293 35 1 0 -0.137771 -2.107008 -1.696558 36 1 0 -1.789402 -2.680596 -1.379095 37 1 0 -0.406965 -3.493563 -0.621767 38 1 0 -1.036862 1.216788 -1.329816 39 1 0 -2.794838 0.038090 -2.528391 40 1 0 -5.988627 -1.401945 0.967914 41 1 0 -5.200513 -0.328879 -3.117461 42 1 0 -3.527691 2.261451 2.279934 43 1 0 3.074641 -1.355133 3.209629 44 1 0 -2.674795 4.499361 -1.124245 45 1 0 5.104047 -0.970104 2.275475 46 1 0 3.073634 -0.085823 -1.402994 47 1 0 7.234577 -0.252526 1.285399 48 1 0 5.226998 0.633338 -2.413266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429024 0.000000 3 F 8.732543 4.675546 0.000000 4 O 4.610894 4.267325 6.289843 0.000000 5 N 5.067347 3.584763 6.182870 2.934158 0.000000 6 N 2.560373 5.324339 8.704596 3.118257 4.785604 7 N 5.929273 4.713069 6.530915 2.781490 1.348967 8 N 7.147346 4.915307 6.331671 4.781018 2.188708 9 N 9.349952 12.820842 15.763663 9.517914 11.034073 10 C 3.857822 2.896539 5.667627 1.402176 2.473181 11 C 2.833109 3.104540 6.358262 2.388551 3.834090 12 C 3.665475 2.949880 6.381479 2.403529 1.446949 13 C 5.007370 2.370545 4.134372 2.416537 2.905296 14 C 3.915876 4.121000 6.385378 2.803175 5.017307 15 C 1.749067 4.142578 7.824176 3.020896 4.294380 16 C 5.218510 1.352190 3.587912 3.733133 3.451371 17 C 6.245477 3.614341 3.609503 2.743426 3.663152 18 C 2.536987 6.242581 9.959078 4.387960 5.630756 19 C 6.522257 2.333582 2.342320 4.862854 4.493591 20 C 7.387966 4.108671 2.352906 4.131669 4.659335 21 C 5.947346 3.760085 6.057399 4.198783 1.342230 22 C 1.712244 5.992491 10.132496 5.132863 5.850356 23 C 7.481953 3.589845 1.337420 4.990098 4.985762 24 C 3.978311 7.617119 11.115700 5.177402 6.576519 25 C 7.068720 5.329458 6.576876 4.018810 2.086508 26 C 4.705983 8.707108 12.419514 6.546077 7.708914 27 C 4.969020 8.038223 11.052601 4.886083 6.641541 28 C 6.079707 9.978879 13.521094 7.463407 8.720327 29 C 6.287102 9.399034 12.272157 6.053591 7.789235 30 C 6.764802 10.295576 13.459751 7.256802 8.761224 31 C 8.190136 11.684624 14.718289 8.480223 9.995459 32 H 2.772005 2.352178 6.055207 3.300943 4.102427 33 H 3.282730 3.886759 7.436451 2.583468 2.072628 34 H 3.387952 2.295874 6.353737 3.350895 2.058493 35 H 4.374430 4.970760 6.948081 2.510093 5.175724 36 H 4.787451 3.943187 5.453870 3.084151 5.164524 37 H 3.825912 4.633445 7.067802 3.834426 5.931539 38 H 5.200585 4.596397 6.395977 0.976267 2.442345 39 H 6.451727 4.489805 4.497199 2.318145 3.865734 40 H 6.925032 2.571051 2.606560 5.835774 5.191508 41 H 8.343612 5.192482 2.594902 4.753175 5.460643 42 H 5.848593 3.374633 6.074835 4.870512 2.131697 43 H 2.448294 6.801326 11.091042 6.176860 6.673034 44 H 8.005523 6.333134 7.070942 4.614866 3.127565 45 H 4.438825 8.683317 12.657649 7.046684 7.962942 46 H 4.892587 7.414962 10.127123 3.951798 5.979440 47 H 6.782687 10.838716 14.515742 8.504378 9.630539 48 H 7.110077 9.875978 12.391697 6.205738 8.090083 6 7 8 9 10 6 N 0.000000 7 N 5.072784 0.000000 8 N 6.940204 2.254099 0.000000 9 N 7.604354 10.639829 12.636682 0.000000 10 C 3.217734 2.972540 4.483152 10.352292 0.000000 11 C 2.491190 4.450861 5.924996 10.035685 1.560337 12 C 3.555365 2.423311 3.604869 10.380143 1.545643 13 C 4.660354 3.414766 4.374857 11.797653 1.533371 14 C 3.017792 5.374521 7.003102 10.081451 2.547822 15 C 1.296632 4.883448 6.480950 8.863269 2.551358 16 C 5.511298 4.288407 4.629067 12.897868 2.575567 17 C 5.487196 3.711994 4.708111 12.192213 2.545282 18 C 1.375665 5.969205 7.734286 6.862215 4.425932 19 C 6.841572 5.211318 5.172840 14.195843 3.864705 20 C 6.822385 4.735165 5.242017 13.547016 3.840311 21 C 6.031492 2.196793 1.321494 12.226779 3.589340 22 C 2.312736 6.456872 7.925814 7.773996 4.803511 23 C 7.385288 5.374214 5.438720 14.469240 4.330207 24 C 2.450212 6.675011 8.575191 5.392866 5.530115 25 C 6.382031 1.323146 1.351902 11.680728 4.115546 26 C 3.739032 7.857678 9.650205 4.830780 6.820968 27 C 2.823192 6.465121 8.545099 4.833850 5.580606 28 C 4.872160 8.708590 10.569439 3.508803 7.915597 29 C 4.207668 7.471077 9.567314 3.511694 6.871242 30 C 5.065346 8.540636 10.536365 2.591367 7.943094 31 C 6.460390 9.668695 11.670203 1.162168 9.259449 32 H 3.327432 4.964963 6.078415 10.930335 2.143536 33 H 2.933239 2.723846 4.167107 9.396773 2.156988 34 H 4.027891 3.299636 3.917585 11.056587 2.192821 35 H 2.780323 5.274872 7.146447 9.288887 2.819907 36 H 4.054362 5.497429 6.953282 11.040929 2.762343 37 H 3.255340 6.380586 7.964587 10.132152 3.498196 38 H 3.765665 1.930763 4.058493 9.666344 1.931965 39 H 5.256046 3.571035 4.960647 11.487490 2.702495 40 H 7.574478 6.041680 5.717780 15.035857 4.728089 41 H 7.565546 5.319023 5.839000 13.959543 4.710706 42 H 6.380447 3.225884 2.149958 12.836725 3.995459 43 H 3.356149 7.313543 8.666738 7.746661 5.822787 44 H 7.088911 2.102278 2.147719 11.841778 4.951012 45 H 4.102506 8.277269 9.913791 5.632718 7.117916 46 H 2.438711 5.715580 7.875756 5.656006 4.791399 47 H 5.840023 9.661681 11.448267 3.487802 8.898020 48 H 4.837746 7.602535 9.758158 3.493152 7.195250 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529497 3.898468 3.074132 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161110 3.095450 1.394543 3.839253 4.483234 17 C 3.559973 3.641990 1.396117 3.617958 4.908803 18 C 3.670325 4.422044 5.896725 4.272907 2.218035 19 C 4.437994 4.399612 2.449868 4.856645 5.819667 20 C 4.734102 4.806554 2.440365 4.676211 6.160448 21 C 4.890741 2.532265 3.596653 6.104874 5.421444 22 C 3.911260 4.560587 6.181613 4.754334 2.436683 23 C 5.066586 5.087672 2.796963 5.185883 6.520402 24 C 4.932974 5.536291 7.029426 5.321540 3.579920 25 C 5.633358 3.472238 4.210601 6.555709 6.139630 26 C 6.163793 6.680088 8.326398 6.593949 4.726972 27 C 5.207240 5.773418 7.034698 5.363797 4.112840 28 C 7.352834 7.802227 9.426208 7.666517 5.972773 29 C 6.568500 7.038814 8.302572 6.633460 5.497894 30 C 7.532609 7.964452 9.421625 7.689374 6.300909 31 C 8.906689 9.284934 10.719478 8.994742 7.711610 32 H 1.094934 2.821456 2.624949 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138171 2.571655 34 H 2.758718 1.090160 2.832785 4.230012 3.102877 35 H 2.161141 4.167661 3.546123 1.090867 2.735199 36 H 2.170873 4.236717 2.702657 1.093063 3.439532 37 H 2.163939 4.698977 4.014407 1.093096 2.718686 38 H 3.217229 2.403589 2.737859 3.769074 3.739953 39 H 3.742953 3.874243 2.127765 3.615123 4.931724 40 H 5.151445 5.082648 3.426008 5.639113 6.461141 41 H 5.616616 5.716583 3.426120 5.377874 7.018629 42 H 5.077136 2.872912 3.899640 6.379138 5.602053 43 H 4.946339 5.438195 7.182981 5.796186 3.496995 44 H 6.482404 4.455074 5.010494 7.271747 6.979125 45 H 6.352344 6.865322 8.598285 6.900636 4.858522 46 H 4.548564 5.164663 6.182635 4.602141 3.699443 47 H 8.294701 8.709978 10.413203 8.642004 6.871812 48 H 7.030921 7.466313 8.549179 6.963507 6.128558 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629999 6.807181 0.000000 19 C 1.384363 2.782145 7.988787 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714435 4.289736 6.801732 4.473758 4.969032 22 C 6.646062 7.284095 1.372708 7.997421 8.548297 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901082 7.784276 1.469616 9.252399 9.152958 25 C 4.857986 4.332351 7.233957 5.526200 5.056881 26 C 9.115671 9.143705 2.510215 10.480818 10.508672 27 C 8.093048 7.557318 2.478432 9.395441 8.929846 28 C 10.307749 10.134313 3.778591 11.665633 11.512535 29 C 9.412006 8.723522 3.757900 10.697266 10.085668 30 C 10.446906 9.952360 4.270876 11.770305 11.326911 31 C 11.791049 11.168575 5.700055 13.099973 12.533395 32 H 2.737660 3.837113 4.307424 3.962271 4.801893 33 H 4.133945 4.488784 3.596635 5.466074 5.744832 34 H 2.891813 4.132057 4.747544 4.171613 5.127122 35 H 4.570476 3.837352 4.077922 5.591397 4.993597 36 H 3.384774 2.985134 5.339001 4.164544 3.833086 37 H 4.554602 4.616775 4.296729 5.514038 5.563910 38 H 4.020760 2.915582 4.908671 5.078333 4.234405 39 H 3.349589 1.084259 6.596231 3.866306 2.150506 40 H 2.152655 3.865446 8.640536 1.083350 3.409542 41 H 3.840761 2.165719 8.911892 3.398744 1.084071 42 H 3.636450 4.776063 7.073092 4.322422 5.333928 43 H 7.563845 8.323455 2.218186 8.904280 9.574162 44 H 5.746597 4.884029 7.942148 6.309449 5.514164 45 H 9.242918 9.538840 2.743589 10.610036 10.877464 46 H 7.324365 6.592422 2.662021 8.582354 7.954127 47 H 11.242290 11.166733 4.655876 12.608757 12.543528 48 H 9.749124 8.803097 4.626057 10.979826 10.132377 21 22 23 24 25 21 C 0.000000 22 C 6.856620 0.000000 23 C 5.027917 8.836934 0.000000 24 C 7.787375 2.539047 9.789185 0.000000 25 C 2.085868 7.650965 5.590528 7.917854 0.000000 26 C 8.848112 3.031421 11.092077 1.401956 9.051545 27 C 7.923542 3.772243 9.741349 1.401714 7.696909 28 C 9.877325 4.413750 12.193215 2.423510 9.866022 29 C 9.055560 4.954796 10.973643 2.423491 8.635016 30 C 9.976479 5.219104 12.145573 2.801503 9.681199 31 C 11.199241 6.624800 13.414715 4.230701 10.752576 32 H 4.928907 4.214641 4.827460 5.685282 6.023755 33 H 3.209967 3.808739 6.128322 4.610651 3.867728 34 H 2.647308 4.569334 5.117012 6.005593 4.132811 35 H 6.379164 4.855171 5.742103 4.875794 6.502386 36 H 6.126887 5.779572 4.328577 6.383524 6.555511 37 H 6.988798 4.638178 5.938282 5.353308 7.576503 38 H 3.680181 5.649362 5.132904 5.589709 3.148860 39 H 4.686694 7.264712 3.374555 7.403912 4.290617 40 H 4.977138 8.498061 2.161358 9.968081 6.266661 41 H 5.762185 9.422133 2.143135 9.827703 5.533412 42 H 1.081279 6.921043 5.115355 8.175719 3.145668 43 H 7.592585 1.080552 9.807617 2.948250 8.455357 44 H 3.131122 8.473477 6.180167 8.484983 1.081269 45 H 9.019590 2.736435 11.338953 2.163180 9.450129 46 H 7.299961 4.031000 8.831020 2.144392 6.966373 47 H 10.741972 5.077027 13.186279 3.407542 10.790500 48 H 9.367682 5.896306 11.124322 3.407547 8.717447 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807100 6.131724 8.072740 7.510007 8.386004 33 H 5.703834 4.896786 6.796907 6.133121 6.987105 34 H 7.040977 6.451341 8.255435 7.757257 8.577411 35 H 6.207841 4.664929 7.145778 5.849122 6.997486 36 H 7.674447 6.347031 8.729943 7.584179 8.696147 37 H 6.505752 5.547805 7.602097 6.796717 7.734591 38 H 6.919740 5.225710 7.767023 6.298167 7.501558 39 H 8.792649 6.997598 9.675243 8.071262 9.359611 40 H 11.137687 10.219839 12.371581 11.549109 12.566155 41 H 11.208176 9.474956 12.139394 10.552934 11.846582 42 H 9.168370 8.474555 10.279022 9.663450 10.509721 43 H 2.925936 4.318177 4.261152 5.319268 5.301283 44 H 9.617397 8.113381 10.319559 8.928644 10.007991 45 H 1.085243 3.402721 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871878 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302485 3.269918 0.000000 34 H 9.937595 2.607888 1.781051 0.000000 35 H 8.238957 3.058901 4.231625 4.727257 0.000000 36 H 9.973962 2.502294 4.707787 4.531773 1.776983 37 H 9.043446 2.480500 4.849413 4.872997 1.774874 38 H 8.666289 4.031618 2.575997 3.457048 3.462728 39 H 10.507097 4.290947 4.522608 4.588530 3.514740 40 H 13.922597 4.492899 6.144046 4.650464 6.467537 41 H 12.990131 5.778977 6.599614 6.129385 5.550861 42 H 11.779410 4.885489 3.598456 2.547990 6.810836 43 H 6.636508 5.149126 4.649647 5.350345 5.912325 44 H 10.981435 6.956386 4.760064 5.184858 7.099869 45 H 4.581506 6.841111 5.912029 7.062860 6.674298 46 H 4.600254 5.557919 4.405620 5.942625 3.805850 47 H 2.671529 8.953382 7.688244 9.097381 8.165947 48 H 2.673887 8.037984 6.622979 8.282009 6.066623 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969679 4.804739 0.000000 39 H 3.118179 4.670089 2.432364 0.000000 40 H 4.977639 6.169028 6.054528 4.949560 0.000000 41 H 4.493124 6.262732 4.787562 2.503785 4.296846 42 H 6.390147 7.160935 4.508419 5.347934 4.604137 43 H 6.817049 5.601255 6.642725 8.325667 9.336504 44 H 7.238829 8.323603 3.674284 4.678565 7.084068 45 H 7.987572 6.718118 7.449254 9.299784 11.177819 46 H 5.512036 4.933313 4.312578 5.976692 9.459280 47 H 9.717369 8.516734 8.798576 10.733994 13.276863 48 H 7.828253 7.209877 6.383591 8.044715 11.889702 41 42 43 44 45 41 H 0.000000 42 H 6.216109 0.000000 43 H 10.467255 7.585170 0.000000 44 H 5.802074 4.162224 9.279740 0.000000 45 H 11.648128 9.216826 2.267021 10.098689 0.000000 46 H 8.453401 7.915248 4.784082 7.358400 4.293677 47 H 13.191757 11.096648 4.714177 11.250887 2.456486 48 H 10.495463 10.065857 6.340632 8.890784 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1742058313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1634 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2504 994. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000169 -0.000000922 -0.000000515 2 9 0.000000070 -0.000000904 -0.000000261 3 9 0.000000128 0.000000132 -0.000000236 4 8 0.000000058 0.000000340 0.000000257 5 7 -0.000000068 -0.000000411 0.000000988 6 7 0.000000045 0.000000040 -0.000000469 7 7 -0.000000086 0.000000022 0.000001064 8 7 -0.000000163 -0.000000710 0.000001721 9 7 -0.000000085 0.000001103 0.000000289 10 6 -0.000000128 0.000000024 -0.000000186 11 6 0.000000008 -0.000000228 -0.000000642 12 6 -0.000000041 -0.000000475 0.000000504 13 6 -0.000000015 -0.000000022 -0.000000098 14 6 0.000000125 0.000000307 -0.000000958 15 6 0.000000162 -0.000000365 -0.000000478 16 6 0.000000008 -0.000000378 -0.000000406 17 6 0.000000028 0.000000426 0.000000076 18 6 -0.000000019 -0.000000283 -0.000000386 19 6 0.000000276 -0.000000398 -0.000000110 20 6 0.000000123 0.000000554 -0.000000084 21 6 -0.000000326 -0.000000520 0.000001019 22 6 0.000000084 -0.000000806 -0.000000491 23 6 -0.000000238 0.000000059 -0.000000288 24 6 0.000000075 0.000000040 -0.000000173 25 6 -0.000000330 0.000000090 0.000001469 26 6 0.000000107 -0.000000176 -0.000000191 27 6 0.000000036 0.000000589 -0.000000308 28 6 0.000000020 0.000000104 -0.000000109 29 6 -0.000000062 0.000000788 0.000000066 30 6 0.000000028 0.000000625 -0.000000034 31 6 -0.000000160 0.000000913 0.000000186 32 1 0.000000133 -0.000000440 -0.000000710 33 1 0.000000000 -0.000000482 0.000000417 34 1 0.000000036 -0.000000797 0.000000191 35 1 0.000000092 0.000000638 -0.000000750 36 1 0.000000166 0.000000429 -0.000000923 37 1 0.000000186 0.000000223 -0.000001274 38 1 -0.000000213 0.000000435 0.000000494 39 1 -0.000000056 0.000000811 0.000000101 40 1 0.000000042 -0.000000726 -0.000000412 41 1 -0.000000069 0.000000885 -0.000000041 42 1 0.000000003 -0.000001054 0.000000836 43 1 0.000000124 -0.000001065 -0.000000516 44 1 -0.000000269 0.000000277 0.000001777 45 1 0.000000080 -0.000000522 -0.000000416 46 1 -0.000000023 0.000000684 -0.000000018 47 1 0.000000026 -0.000000052 -0.000000157 48 1 -0.000000089 0.000001199 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001777 RMS 0.000000512 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 0.000000059 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 20 107 DE= 5.14D-11 DEPred=-1.75D-11 R=-2.93D+00 Trust test=-2.93D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00213 0.00233 0.00303 0.00387 0.00557 Eigenvalues --- 0.00604 0.00963 0.01273 0.01502 0.01686 Eigenvalues --- 0.01819 0.01969 0.02023 0.02067 0.02081 Eigenvalues --- 0.02137 0.02144 0.02175 0.02176 0.02187 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02250 Eigenvalues --- 0.02269 0.02276 0.02298 0.02449 0.02477 Eigenvalues --- 0.02518 0.02595 0.02875 0.03176 0.03913 Eigenvalues --- 0.04893 0.04946 0.05358 0.05587 0.05641 Eigenvalues --- 0.05716 0.05863 0.06044 0.06550 0.06640 Eigenvalues --- 0.07222 0.08285 0.08352 0.09416 0.12513 Eigenvalues --- 0.14657 0.14907 0.15349 0.15986 0.15993 Eigenvalues --- 0.15995 0.16001 0.16005 0.16006 0.16018 Eigenvalues --- 0.16030 0.16068 0.16198 0.16868 0.17360 Eigenvalues --- 0.17842 0.18854 0.21145 0.22039 0.22307 Eigenvalues --- 0.22706 0.23075 0.23309 0.24054 0.24232 Eigenvalues --- 0.24505 0.24798 0.24823 0.25000 0.25111 Eigenvalues --- 0.25450 0.25698 0.25848 0.26840 0.27818 Eigenvalues --- 0.28266 0.28862 0.29493 0.31236 0.31958 Eigenvalues --- 0.32193 0.33081 0.33906 0.34455 0.34513 Eigenvalues --- 0.34540 0.34573 0.34822 0.35319 0.35365 Eigenvalues --- 0.35411 0.35427 0.35475 0.35522 0.35594 Eigenvalues --- 0.35626 0.35751 0.35946 0.36001 0.36063 Eigenvalues --- 0.36359 0.41267 0.42078 0.42347 0.42538 Eigenvalues --- 0.43123 0.44279 0.45311 0.45596 0.46398 Eigenvalues --- 0.46749 0.47022 0.47568 0.47755 0.47819 Eigenvalues --- 0.49010 0.49415 0.50165 0.51771 0.52972 Eigenvalues --- 0.53750 0.54145 0.56516 0.57390 0.61955 Eigenvalues --- 0.64121 0.66827 1.26929 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-5.63352433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12826977D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55473 R15 2.19618 -0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 -0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 -0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 -0.00000 0.00000 0.00000 0.00000 1.94474 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 -0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 -0.00000 0.00000 0.00000 0.00000 1.93101 A32 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.10837 A59 2.25213 0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 A61 2.08619 0.00000 0.00000 -0.00000 -0.00000 2.08619 A62 2.12735 -0.00000 0.00000 -0.00000 -0.00000 2.12735 A63 2.12710 -0.00000 0.00000 0.00000 0.00000 2.12710 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07340 0.00000 0.00000 -0.00000 -0.00000 2.07340 A66 2.00426 -0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A68 2.15643 0.00000 0.00000 -0.00000 -0.00000 2.15643 A69 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A71 2.07382 0.00000 0.00000 -0.00000 -0.00000 2.07382 A72 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 0.00000 0.00000 -0.00000 -0.00000 2.10384 A75 2.09194 -0.00000 0.00000 0.00000 0.00000 2.09194 A76 2.10118 -0.00000 0.00000 -0.00000 -0.00000 2.10118 A77 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0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D124 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 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 0.000051 0.000004 NO Predicted change in Energy=-3.090366D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726698 2.571942 2 9 0 -3.562990 -1.071731 1.753727 3 9 0 -7.004179 -1.083842 -1.411522 4 8 0 -0.860875 0.258447 -1.269394 5 7 0 -2.103460 2.031834 0.710598 6 7 0 1.541899 -1.033026 0.241346 7 7 0 -1.798977 2.729509 -0.403068 8 7 0 -3.482921 3.731107 0.711426 9 7 0 8.620920 0.986175 -1.665610 10 6 0 -1.547674 -0.221119 -0.144930 11 6 0 -0.889164 -1.576755 0.259136 12 6 0 -1.407286 0.798724 1.007990 13 6 0 -3.027264 -0.455953 -0.471873 14 6 0 -0.801475 -2.524456 -0.938166 15 6 0 0.471844 -1.400750 0.874603 16 6 0 -3.961824 -0.867183 0.477988 17 6 0 -3.505979 -0.269874 -1.770083 18 6 0 2.641016 -0.979570 1.066899 19 6 0 -5.299323 -1.084675 0.194693 20 6 0 -4.839752 -0.476109 -2.105845 21 6 0 -3.110443 2.639865 1.357024 22 6 0 2.392180 -1.322854 2.372489 23 6 0 -5.716749 -0.880306 -1.111873 24 6 0 3.933580 -0.568409 0.501216 25 6 0 -2.655880 3.736682 -0.357972 26 6 0 5.117457 -0.612710 1.250852 27 6 0 3.990433 -0.117252 -0.824690 28 6 0 6.322812 -0.213593 0.698909 29 6 0 5.191553 0.283480 -1.386931 30 6 0 6.367431 0.238914 -0.627067 31 6 0 7.609993 0.650981 -1.200523 32 1 0 -1.538706 -2.019639 1.021258 33 1 0 -0.345904 1.022481 1.144179 34 1 0 -1.815380 0.405588 1.939307 35 1 0 -0.137765 -2.106968 -1.696574 36 1 0 -1.789391 -2.680572 -1.379115 37 1 0 -0.406946 -3.493537 -0.621798 38 1 0 -1.036875 1.216818 -1.329796 39 1 0 -2.794831 0.038117 -2.528389 40 1 0 -5.988626 -1.401966 0.967891 41 1 0 -5.200500 -0.328863 -3.117472 42 1 0 -3.527717 2.261413 2.279965 43 1 0 3.074638 -1.355117 3.209629 44 1 0 -2.674845 4.499372 -1.124188 45 1 0 5.104027 -0.969950 2.275525 46 1 0 3.073670 -0.085970 -1.403048 47 1 0 7.234562 -0.252407 1.285439 48 1 0 5.227042 0.633158 -2.413328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732541 4.675546 0.000000 4 O 4.610882 4.267325 6.289843 0.000000 5 N 5.067326 3.584754 6.182870 2.934159 0.000000 6 N 2.560374 5.324348 8.704596 3.118262 4.785625 7 N 5.929256 4.713059 6.530908 2.781493 1.348967 8 N 7.147324 4.915288 6.331659 4.781019 2.188708 9 N 9.349954 12.820861 15.763668 9.517930 11.034133 10 C 3.857812 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104544 6.358259 2.388550 3.834090 12 C 3.665456 2.949879 6.381482 2.403527 1.446949 13 C 5.007363 2.370544 4.134373 2.416536 2.905294 14 C 3.915886 4.121002 6.385371 2.803175 5.017307 15 C 1.749068 4.142583 7.824175 3.020893 4.294382 16 C 5.218506 1.352190 3.587912 3.733132 3.451365 17 C 6.245470 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242589 9.959078 4.387960 5.630769 19 C 6.522255 2.333582 2.342320 4.862854 4.493588 20 C 7.387961 4.108671 2.352906 4.131669 4.659337 21 C 5.947323 3.760068 6.057394 4.198783 1.342230 22 C 1.712244 5.992494 10.132494 5.132854 5.850350 23 C 7.481950 3.589845 1.337420 4.990099 4.985762 24 C 3.978312 7.617131 11.115701 5.177408 6.576546 25 C 7.068701 5.329442 6.576863 4.018812 2.086508 26 C 4.705983 8.707109 12.419511 6.546068 7.708900 27 C 4.969022 8.038250 11.052609 4.886113 6.641627 28 C 6.079708 9.978883 13.521092 7.463403 8.720329 29 C 6.287104 9.399061 12.272166 6.053621 7.789325 30 C 6.764804 10.295592 13.459754 7.256815 8.761273 31 C 8.190138 11.684642 14.718293 8.480237 9.995514 32 H 2.772008 2.352183 6.055206 3.300942 4.102425 33 H 3.282712 3.886761 7.436453 2.583463 2.072628 34 H 3.387928 2.295877 6.353746 3.350894 2.058493 35 H 4.374441 4.970760 6.948070 2.510092 5.175724 36 H 4.787459 3.943187 5.453862 3.084156 5.164525 37 H 3.825929 4.633451 7.067798 3.834425 5.931539 38 H 5.200575 4.596393 6.395970 0.976267 2.442348 39 H 6.451719 4.489805 4.497198 2.318146 3.865739 40 H 6.925032 2.571051 2.606560 5.835773 5.191503 41 H 8.343606 5.192482 2.594902 4.753175 5.460647 42 H 5.848567 3.374614 6.074832 4.870510 2.131696 43 H 2.448292 6.801328 11.091040 6.176852 6.673028 44 H 8.005506 6.333118 7.070925 4.614869 3.127565 45 H 4.438826 8.683307 12.657644 7.046663 7.962887 46 H 4.892590 7.414999 10.127135 3.951852 5.979571 47 H 6.782687 10.838713 14.515737 8.504366 9.630517 48 H 7.110080 9.876014 12.391709 6.205781 8.090208 6 7 8 9 10 6 N 0.000000 7 N 5.072808 0.000000 8 N 6.940227 2.254099 0.000000 9 N 7.604353 10.639900 12.636768 0.000000 10 C 3.217742 2.972540 4.483148 10.352310 0.000000 11 C 2.491190 4.450863 5.924993 10.035684 1.560337 12 C 3.555382 2.423311 3.604869 10.380182 1.545644 13 C 4.660359 3.414761 4.374848 11.797666 1.533370 14 C 3.017783 5.374522 7.003098 10.081430 2.547822 15 C 1.296631 4.883452 6.480953 8.863268 2.551358 16 C 5.511303 4.288398 4.629051 12.897883 2.575567 17 C 5.487196 3.711992 4.708107 12.192220 2.545281 18 C 1.375665 5.969222 7.734303 6.862215 4.425936 19 C 6.841575 5.211309 5.172822 14.195855 3.864704 20 C 6.822384 4.735161 5.242011 13.547020 3.840310 21 C 6.031512 2.196793 1.321494 12.226850 3.589337 22 C 2.312736 6.456869 7.925811 7.773998 4.803506 23 C 7.385289 5.374208 5.438707 14.469247 4.330207 24 C 2.450213 6.675043 8.575227 5.392867 5.530124 25 C 6.382056 1.323146 1.351902 11.680814 4.115543 26 C 3.739035 7.857667 9.650194 4.830780 6.820962 27 C 2.823189 6.465221 8.545206 4.833850 5.580636 28 C 4.872162 8.708596 10.569447 3.508802 7.915597 29 C 4.207666 7.471181 9.567431 3.511694 6.871271 30 C 5.065346 8.540694 10.536432 2.591367 7.943108 31 C 6.460389 9.668760 11.670282 1.162168 9.259466 32 H 3.327431 4.964962 6.078408 10.930333 2.143537 33 H 2.933260 2.723846 4.167110 9.396817 2.156988 34 H 4.027902 3.299636 3.917584 11.056620 2.192823 35 H 2.780317 5.274874 7.146444 9.288867 2.819906 36 H 4.054356 5.497431 6.953276 11.040910 2.762345 37 H 3.255323 6.380587 7.964583 10.132113 3.498197 38 H 3.765681 1.930767 4.058495 9.666383 1.931964 39 H 5.256045 3.571037 4.960649 11.487496 2.702495 40 H 7.574483 6.041670 5.717759 15.035869 4.728089 41 H 7.565543 5.319022 5.838997 13.959544 4.710706 42 H 6.380462 3.225883 2.149958 12.836790 3.995454 43 H 3.356148 7.313540 8.666734 7.746666 5.822782 44 H 7.088938 2.102279 2.147719 11.841874 4.951010 45 H 4.102514 8.277217 9.913729 5.632716 7.117899 46 H 2.438703 5.715730 7.875911 5.656006 4.791446 47 H 5.840027 9.661662 11.448246 3.487802 8.898012 48 H 4.837742 7.602682 9.758321 3.493152 7.195290 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074129 0.000000 15 C 1.504035 2.895964 3.866445 2.483986 0.000000 16 C 3.161111 3.095450 1.394543 3.839251 4.483236 17 C 3.559970 3.641992 1.396117 3.617951 4.908800 18 C 3.670325 4.422053 5.896728 4.272904 2.218035 19 C 4.437994 4.399613 2.449868 4.856642 5.819668 20 C 4.734099 4.806557 2.440365 4.676203 6.160444 21 C 4.890738 2.532265 3.596647 6.104870 5.421446 22 C 3.911260 4.560581 6.181609 4.754337 2.436683 23 C 5.066584 5.087675 2.796964 5.185877 6.520401 24 C 4.932974 5.536309 7.029431 5.321531 3.579920 25 C 5.633358 3.472238 4.210592 6.555707 6.139634 26 C 6.163796 6.680075 8.326394 6.593962 4.726975 27 C 5.207235 5.773482 7.034719 5.363757 4.112838 28 C 7.352837 7.802226 9.426207 7.666522 5.972775 29 C 6.568496 7.038878 8.302592 6.633422 5.497893 30 C 7.532608 7.964485 9.421635 7.689357 6.300909 31 C 8.906688 9.284970 10.719490 8.994722 7.711610 32 H 1.094934 2.821457 2.624950 2.153531 2.108754 33 H 2.799011 1.093227 3.462237 4.138173 2.571660 34 H 2.758719 1.090160 2.832791 4.230013 3.102876 35 H 2.161141 4.167661 3.546117 1.090867 2.735200 36 H 2.170873 4.236718 2.702656 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718684 38 H 3.217230 2.403591 2.737853 3.769074 3.739955 39 H 3.742950 3.874246 2.127766 3.615115 4.931720 40 H 5.151446 5.082649 3.426008 5.639111 6.461143 41 H 5.616612 5.716587 3.426120 5.377864 7.018624 42 H 5.077129 2.872909 3.899634 6.379130 5.602050 43 H 4.946338 5.438188 7.182977 5.796190 3.496994 44 H 6.482404 4.455074 5.010485 7.271745 6.979130 45 H 6.352353 6.865279 8.598272 6.900671 4.858528 46 H 4.548556 5.164761 6.182667 4.602074 3.699438 47 H 8.294705 8.709959 10.413196 8.642021 6.871815 48 H 7.030915 7.466400 8.549209 6.963451 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630003 6.807179 0.000000 19 C 1.384363 2.782145 7.988791 0.000000 20 C 2.756789 1.390762 8.141355 2.423641 0.000000 21 C 3.714423 4.289735 6.801747 4.473746 4.969030 22 C 6.646062 7.284089 1.372708 7.997421 8.548292 23 C 2.368036 2.386079 8.637658 1.386769 1.385813 24 C 7.901089 7.784277 1.469616 9.252404 9.152958 25 C 4.857972 4.332346 7.233975 5.526185 5.056874 26 C 9.115669 9.143699 2.510216 10.480817 10.508667 27 C 8.093068 7.557331 2.478433 9.395457 8.929854 28 C 10.307750 10.134309 3.778591 11.665634 11.512531 29 C 9.412027 8.723535 3.757900 10.697283 10.085677 30 C 10.446918 9.952365 4.270877 11.770315 11.326914 31 C 11.791063 11.168581 5.700055 13.099983 12.533399 32 H 2.737663 3.837112 4.307425 3.962272 4.801891 33 H 4.133947 4.488784 3.596648 5.466076 5.744832 34 H 2.891820 4.132064 4.747549 4.171621 5.127131 35 H 4.570472 3.837340 4.077921 5.591391 4.993583 36 H 3.384772 2.985129 5.338999 4.164538 3.833079 37 H 4.554604 4.616770 4.296720 5.514038 5.563904 38 H 4.020755 2.915575 4.908681 5.078327 4.234398 39 H 3.349589 1.084259 6.596228 3.866306 2.150505 40 H 2.152655 3.865446 8.640541 1.083350 3.409542 41 H 3.840760 2.165719 8.911889 3.398743 1.084071 42 H 3.636438 4.776063 7.073102 4.322412 5.333928 43 H 7.563844 8.323449 2.218187 8.904280 9.574157 44 H 5.746581 4.884022 7.942169 6.309431 5.514154 45 H 9.242908 9.538829 2.743591 10.610029 10.877455 46 H 7.324396 6.592444 2.662020 8.582378 7.954142 47 H 11.242286 11.166725 4.655877 12.608754 12.543520 48 H 9.749153 8.803118 4.626057 10.979849 10.132391 21 22 23 24 25 21 C 0.000000 22 C 6.856615 0.000000 23 C 5.027911 8.836932 0.000000 24 C 7.787406 2.539048 9.789187 0.000000 25 C 2.085868 7.650963 5.590516 7.917891 0.000000 26 C 8.848099 3.031420 11.092074 1.401956 9.051536 27 C 7.923636 3.772246 9.741361 1.401714 7.697020 28 C 9.877329 4.413750 12.193213 2.423510 9.866031 29 C 9.055660 4.954799 10.973655 2.423491 8.635135 30 C 9.976536 5.219106 12.145579 2.801503 9.681267 31 C 11.199306 6.624802 13.414721 4.230702 10.752655 32 H 4.928901 4.214642 4.827460 5.685282 6.023752 33 H 3.209970 3.808733 6.128323 4.610675 3.867729 34 H 2.647307 4.569324 5.117021 6.005607 4.132810 35 H 6.379161 4.855176 5.742093 4.875788 6.502385 36 H 6.126882 5.779574 4.328569 6.383517 6.555509 37 H 6.988794 4.638182 5.938278 5.353289 7.576501 38 H 3.680183 5.649360 5.132898 5.589728 3.148863 39 H 4.686697 7.264705 3.374555 7.403911 4.290618 40 H 4.977123 8.498063 2.161358 9.968088 6.266643 41 H 5.762186 9.422127 2.143135 9.827701 5.533407 42 H 1.081279 6.921035 5.115352 8.175745 3.145668 43 H 7.592579 1.080552 9.807615 2.948252 8.455355 44 H 3.131122 8.473477 6.180151 8.485024 1.081269 45 H 9.019530 2.736432 11.338946 2.163181 9.450071 46 H 7.300098 4.031004 8.831037 2.144392 6.966534 47 H 10.741950 5.077026 13.186274 3.407542 10.790481 48 H 9.367821 5.896310 11.124338 3.407547 8.717614 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807105 6.131719 8.072743 7.510001 8.386002 33 H 5.703819 4.896862 6.796905 6.133194 6.987142 34 H 7.040961 6.451395 8.255430 7.757311 8.577438 35 H 6.207858 4.664888 7.145787 5.849082 6.997470 36 H 7.674460 6.346997 8.729949 7.584145 8.696132 37 H 6.505768 5.547739 7.602101 6.796652 7.734558 38 H 6.919734 5.225773 7.767027 6.298230 7.501591 39 H 8.792642 6.997610 9.675238 8.071274 9.359615 40 H 11.137687 10.219856 12.371583 11.549126 12.566165 41 H 11.208170 9.474961 12.139389 10.552938 11.846582 42 H 9.168353 8.474640 10.279023 9.663541 10.509771 43 H 2.925932 4.318184 4.261152 5.319275 5.301288 44 H 9.617389 8.113498 10.319571 8.928774 10.008066 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406262 2.156616 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302526 3.269921 0.000000 34 H 9.937625 2.607889 1.781051 0.000000 35 H 8.238938 3.058901 4.231626 4.727257 0.000000 36 H 9.973944 2.502293 4.707789 4.531775 1.776983 37 H 9.043410 2.480502 4.849414 4.872999 1.774873 38 H 8.666326 4.031618 2.575997 3.457051 3.462727 39 H 10.507102 4.290945 4.522607 4.588537 3.514727 40 H 13.922609 4.492900 6.144048 4.650472 6.467532 41 H 12.990131 5.778974 6.599614 6.129394 5.550846 42 H 11.779469 4.885480 3.598457 2.547986 6.810829 43 H 6.636513 5.149126 4.649642 5.350334 5.912330 44 H 10.981523 6.956382 4.760066 5.184858 7.099868 45 H 4.581505 6.841121 5.911978 7.062814 6.674337 46 H 4.600254 5.557909 4.405737 5.942708 3.805774 47 H 2.671529 8.953387 7.688223 9.097359 8.165967 48 H 2.673887 8.037976 6.623078 8.282084 6.066563 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969680 4.804738 0.000000 39 H 3.118175 4.670082 2.432359 0.000000 40 H 4.977635 6.169030 6.054522 4.949560 0.000000 41 H 4.493115 6.262723 4.787555 2.503784 4.296846 42 H 6.390138 7.160928 4.508420 5.347937 4.604123 43 H 6.817051 5.601259 6.642723 8.325661 9.336506 44 H 7.238827 8.323602 3.674287 4.678565 7.084048 45 H 7.987606 6.718169 7.449226 9.299772 11.177813 46 H 5.511978 4.933209 4.312679 5.976713 9.459303 47 H 9.717385 8.516755 8.798565 10.733984 13.276861 48 H 7.828201 7.209786 6.383678 8.044735 11.889726 41 42 43 44 45 41 H 0.000000 42 H 6.216112 0.000000 43 H 10.467250 7.585161 0.000000 44 H 5.802066 4.162224 9.279740 0.000000 45 H 11.648119 9.216764 2.267008 10.098633 0.000000 46 H 8.453410 7.915372 4.784090 7.358570 4.293677 47 H 13.191749 11.096623 4.714174 11.250869 2.456484 48 H 10.495472 10.065983 6.340641 8.890967 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off 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 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1737083259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= -0.000001 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 4.31D-15 for 1619 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2358 2250. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000028 -0.000000961 -0.000000919 2 9 0.000000043 -0.000000842 -0.000000473 3 9 0.000000057 0.000000125 -0.000000215 4 8 0.000000017 0.000000393 -0.000000049 5 7 -0.000000110 -0.000000566 0.000000858 6 7 0.000000269 0.000000124 -0.000000334 7 7 -0.000000067 0.000000092 0.000000955 8 7 -0.000000089 -0.000000419 0.000001208 9 7 -0.000000050 0.000001122 0.000000276 10 6 0.000000147 -0.000000123 0.000000189 11 6 0.000000031 0.000000038 -0.000000415 12 6 -0.000000057 -0.000000355 0.000000290 13 6 -0.000000028 0.000000045 -0.000000408 14 6 0.000000186 0.000000072 -0.000001036 15 6 0.000000072 -0.000000465 -0.000000189 16 6 -0.000000192 -0.000000587 0.000000257 17 6 -0.000000033 0.000000494 -0.000000059 18 6 -0.000000156 -0.000000391 -0.000000479 19 6 0.000000265 -0.000000345 -0.000000180 20 6 -0.000000247 0.000000449 0.000000040 21 6 0.000000001 -0.000000817 0.000001202 22 6 0.000000304 -0.000000691 -0.000000435 23 6 0.000000121 0.000000169 -0.000000509 24 6 0.000000078 0.000000054 -0.000000195 25 6 -0.000000493 0.000000080 0.000001792 26 6 0.000000195 -0.000000204 -0.000000283 27 6 -0.000000079 0.000000658 -0.000000228 28 6 -0.000000124 0.000000001 0.000000071 29 6 -0.000000087 0.000000795 0.000000146 30 6 0.000000077 0.000000633 -0.000000104 31 6 -0.000000151 0.000000947 0.000000153 32 1 0.000000163 -0.000000427 -0.000000723 33 1 -0.000000057 -0.000000447 0.000000459 34 1 -0.000000045 -0.000000925 0.000000201 35 1 0.000000105 0.000000687 -0.000000763 36 1 0.000000116 0.000000441 -0.000000945 37 1 0.000000136 0.000000244 -0.000001264 38 1 -0.000000106 0.000000506 0.000000575 39 1 0.000000020 0.000000797 0.000000126 40 1 0.000000074 -0.000000737 -0.000000403 41 1 -0.000000035 0.000000884 -0.000000006 42 1 -0.000000192 -0.000001018 0.000001049 43 1 0.000000154 -0.000001006 -0.000000542 44 1 -0.000000243 0.000000204 0.000001796 45 1 0.000000069 -0.000000601 -0.000000423 46 1 0.000000012 0.000000702 -0.000000031 47 1 0.000000064 -0.000000078 -0.000000166 48 1 -0.000000106 0.000001247 0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001796 RMS 0.000000522 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 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 20 108 DE= -5.91D-11 DEPred=-3.09D-11 R= 1.91D+00 Trust test= 1.91D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00127 0.00292 0.00337 0.00385 0.00555 Eigenvalues --- 0.00615 0.00965 0.01272 0.01504 0.01682 Eigenvalues --- 0.01819 0.01980 0.02025 0.02067 0.02082 Eigenvalues --- 0.02137 0.02144 0.02173 0.02176 0.02188 Eigenvalues --- 0.02205 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02297 0.02450 0.02478 Eigenvalues --- 0.02518 0.02588 0.02879 0.03172 0.03910 Eigenvalues --- 0.04878 0.04947 0.05310 0.05579 0.05640 Eigenvalues --- 0.05720 0.05853 0.06038 0.06551 0.06625 Eigenvalues --- 0.07198 0.08313 0.08401 0.09428 0.12482 Eigenvalues --- 0.14723 0.15164 0.15458 0.15985 0.15993 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16019 Eigenvalues --- 0.16043 0.16070 0.16203 0.16889 0.17440 Eigenvalues --- 0.17835 0.18881 0.20990 0.22047 0.22349 Eigenvalues --- 0.22733 0.23201 0.23301 0.24022 0.24248 Eigenvalues --- 0.24556 0.24815 0.24845 0.24998 0.25106 Eigenvalues --- 0.25510 0.25690 0.25865 0.26878 0.27841 Eigenvalues --- 0.28395 0.28846 0.29469 0.31341 0.31908 Eigenvalues --- 0.32387 0.33196 0.34024 0.34463 0.34512 Eigenvalues --- 0.34551 0.34626 0.34829 0.35267 0.35369 Eigenvalues --- 0.35409 0.35424 0.35481 0.35524 0.35573 Eigenvalues --- 0.35623 0.35755 0.35952 0.35988 0.36071 Eigenvalues --- 0.36378 0.41330 0.42077 0.42486 0.42580 Eigenvalues --- 0.43099 0.44748 0.45257 0.45598 0.46428 Eigenvalues --- 0.46747 0.47316 0.47589 0.47751 0.47852 Eigenvalues --- 0.49060 0.49464 0.50313 0.51740 0.52920 Eigenvalues --- 0.53696 0.54152 0.56478 0.57396 0.61939 Eigenvalues --- 0.64170 0.66858 1.26894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-4.35167554D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63462 0.36538 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 -0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 -0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 -0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 -0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 -0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 -0.00000 0.00000 2.49726 R14 2.55473 -0.00000 -0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 -0.00000 0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 -0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 -0.00000 0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 -0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 -0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 -0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 0.00000 2.06559 R28 2.06565 -0.00000 -0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 -0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 -0.00000 0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D119 3.13648 -0.00000 -0.00000 0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 -0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 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 0.000024 0.000004 NO Predicted change in Energy=-1.514602D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726721 2.571939 2 9 0 -3.562986 -1.071723 1.753732 3 9 0 -7.004187 -1.083831 -1.411503 4 8 0 -0.860875 0.258428 -1.269405 5 7 0 -2.103444 2.031833 0.710581 6 7 0 1.541894 -1.033030 0.241348 7 7 0 -1.798960 2.729499 -0.403091 8 7 0 -3.482889 3.731119 0.711406 9 7 0 8.620905 0.986220 -1.665593 10 6 0 -1.547673 -0.221129 -0.144936 11 6 0 -0.889168 -1.576765 0.259137 12 6 0 -1.407277 0.798720 1.007978 13 6 0 -3.027265 -0.455958 -0.471873 14 6 0 -0.801483 -2.524473 -0.938160 15 6 0 0.471841 -1.400762 0.874604 16 6 0 -3.961824 -0.867179 0.477994 17 6 0 -3.505984 -0.269882 -1.770082 18 6 0 2.641013 -0.979579 1.066900 19 6 0 -5.299325 -1.084666 0.194705 20 6 0 -4.839759 -0.476112 -2.105837 21 6 0 -3.110417 2.639877 1.357009 22 6 0 2.392180 -1.322873 2.372487 23 6 0 -5.716755 -0.880300 -1.111861 24 6 0 3.933575 -0.568408 0.501219 25 6 0 -2.655854 3.736680 -0.357996 26 6 0 5.117456 -0.612737 1.250846 27 6 0 3.990420 -0.117214 -0.824675 28 6 0 6.322809 -0.213608 0.698906 29 6 0 5.191538 0.283529 -1.386913 30 6 0 6.367420 0.238937 -0.627058 31 6 0 7.609980 0.651016 -1.200510 32 1 0 -1.538711 -2.019642 1.021262 33 1 0 -0.345894 1.022472 1.144166 34 1 0 -1.815373 0.405591 1.939297 35 1 0 -0.137768 -2.106993 -1.696568 36 1 0 -1.789399 -2.680585 -1.379110 37 1 0 -0.406961 -3.493554 -0.621785 38 1 0 -1.036870 1.216799 -1.329811 39 1 0 -2.794837 0.038102 -2.528391 40 1 0 -5.988627 -1.401950 0.967907 41 1 0 -5.200511 -0.328868 -3.117464 42 1 0 -3.527690 2.261437 2.279955 43 1 0 3.074639 -1.355137 3.209626 44 1 0 -2.674816 4.499365 -1.124217 45 1 0 5.104032 -0.970008 2.275507 46 1 0 3.073654 -0.085913 -1.403027 47 1 0 7.234563 -0.252443 1.285429 48 1 0 5.227021 0.633236 -2.413301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732541 4.675546 0.000000 4 O 4.610891 4.267325 6.289843 0.000000 5 N 5.067339 3.584758 6.182870 2.934159 0.000000 6 N 2.560374 5.324341 8.704597 3.118259 4.785609 7 N 5.929269 4.713063 6.530908 2.781492 1.348967 8 N 7.147336 4.915298 6.331669 4.781021 2.188708 9 N 9.349953 12.820847 15.763666 9.517921 11.034092 10 C 3.857818 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104542 6.358261 2.388551 3.834090 12 C 3.665468 2.949880 6.381480 2.403528 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905296 14 C 3.915879 4.121003 6.385377 2.803174 5.017307 15 C 1.749067 4.142579 7.824175 3.020897 4.294380 16 C 5.218507 1.352190 3.587912 3.733132 3.451368 17 C 6.245474 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242582 9.959077 4.387961 5.630758 19 C 6.522255 2.333582 2.342320 4.862854 4.493589 20 C 7.387964 4.108671 2.352906 4.131669 4.659337 21 C 5.947335 3.760078 6.057401 4.198785 1.342230 22 C 1.712244 5.992490 10.132494 5.132861 5.850352 23 C 7.481951 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617121 11.115700 5.177405 6.576525 25 C 7.068714 5.329449 6.576869 4.018813 2.086508 26 C 4.705983 8.707103 12.419512 6.546071 7.708893 27 C 4.969022 8.038235 11.052606 4.886099 6.641581 28 C 6.079707 9.978875 13.521092 7.463403 8.720314 29 C 6.287104 9.399045 12.272163 6.053606 7.789275 30 C 6.764803 10.295580 13.459753 7.256807 8.761238 31 C 8.190137 11.684629 14.718291 8.480228 9.995476 32 H 2.772006 2.352180 6.055206 3.300942 4.102426 33 H 3.282725 3.886760 7.436452 2.583465 2.072628 34 H 3.387941 2.295875 6.353741 3.350894 2.058493 35 H 4.374433 4.970762 6.948081 2.510093 5.175725 36 H 4.787454 3.943190 5.453869 3.084150 5.164524 37 H 3.825918 4.633448 7.067801 3.834426 5.931539 38 H 5.200585 4.596394 6.395971 0.976267 2.442347 39 H 6.451724 4.489805 4.497199 2.318145 3.865737 40 H 6.925030 2.571052 2.606560 5.835774 5.191505 41 H 8.343609 5.192482 2.594902 4.753175 5.460646 42 H 5.848579 3.374628 6.074842 4.870514 2.131697 43 H 2.448293 6.801324 11.091040 6.176859 6.673031 44 H 8.005518 6.333124 7.070931 4.614869 3.127565 45 H 4.438825 8.683305 12.657644 7.046671 7.962898 46 H 4.892589 7.414981 10.127131 3.951828 5.979509 47 H 6.782687 10.838708 14.515738 8.504369 9.630511 48 H 7.110079 9.875995 12.391706 6.205760 8.090144 6 7 8 9 10 6 N 0.000000 7 N 5.072793 0.000000 8 N 6.940210 2.254099 0.000000 9 N 7.604354 10.639856 12.636710 0.000000 10 C 3.217736 2.972540 4.483151 10.352298 0.000000 11 C 2.491190 4.450862 5.924995 10.035685 1.560337 12 C 3.555368 2.423311 3.604869 10.380153 1.545644 13 C 4.660356 3.414762 4.374855 11.797658 1.533371 14 C 3.017790 5.374521 7.003102 10.081444 2.547822 15 C 1.296632 4.883451 6.480951 8.863269 2.551359 16 C 5.511299 4.288401 4.629061 12.897873 2.575567 17 C 5.487196 3.711992 4.708113 12.192217 2.545282 18 C 1.375665 5.969211 7.734289 6.862215 4.425933 19 C 6.841573 5.211311 5.172833 14.195847 3.864704 20 C 6.822385 4.735161 5.242018 13.547019 3.840310 21 C 6.031496 2.196793 1.321494 12.226800 3.589340 22 C 2.312736 6.456872 7.925809 7.773997 4.803509 23 C 7.385288 5.374208 5.438718 14.469244 4.330207 24 C 2.450213 6.675022 8.575200 5.392867 5.530117 25 C 6.382040 1.323146 1.351902 11.680759 4.115545 26 C 3.739034 7.857663 9.650182 4.830780 6.820961 27 C 2.823190 6.465171 8.545149 4.833850 5.580620 28 C 4.872161 8.708582 10.569425 3.508802 7.915593 29 C 4.207667 7.471127 9.567367 3.511694 6.871256 30 C 5.065346 8.540658 10.536385 2.591367 7.943098 31 C 6.460390 9.668719 11.670228 1.162168 9.259454 32 H 3.327431 4.964962 6.078412 10.930334 2.143536 33 H 2.933242 2.723847 4.167108 9.396784 2.156988 34 H 4.027891 3.299636 3.917584 11.056594 2.192822 35 H 2.780321 5.274874 7.146449 9.288880 2.819908 36 H 4.054360 5.497427 6.953281 11.040922 2.762343 37 H 3.255337 6.380586 7.964587 10.132141 3.498196 38 H 3.765673 1.930765 4.058495 9.666361 1.931964 39 H 5.256046 3.571035 4.960653 11.487494 2.702495 40 H 7.574480 6.041673 5.717772 15.035861 4.728089 41 H 7.565546 5.319020 5.839004 13.959546 4.710706 42 H 6.380448 3.225883 2.149958 12.836740 3.995459 43 H 3.356149 7.313545 8.666734 7.746663 5.822785 44 H 7.088922 2.102278 2.147719 11.841816 4.951011 45 H 4.102511 8.277230 9.913739 5.632717 7.117903 46 H 2.438706 5.715661 7.875838 5.656006 4.791424 47 H 5.840026 9.661657 11.448233 3.487802 8.898011 48 H 4.837743 7.602610 9.758238 3.493152 7.195270 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074132 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839254 4.483235 17 C 3.559972 3.641991 1.396117 3.617956 4.908802 18 C 3.670325 4.422043 5.896726 4.272907 2.218035 19 C 4.437994 4.399613 2.449868 4.856646 5.819667 20 C 4.734101 4.806556 2.440365 4.676209 6.160447 21 C 4.890740 2.532265 3.596654 6.104874 5.421443 22 C 3.911260 4.560583 6.181611 4.754336 2.436683 23 C 5.066586 5.087674 2.796963 5.185882 6.520401 24 C 4.932974 5.536293 7.029427 5.321538 3.579920 25 C 5.633358 3.472238 4.210597 6.555709 6.139632 26 C 6.163795 6.680071 8.326394 6.593961 4.726974 27 C 5.207237 5.773447 7.034709 5.363777 4.112839 28 C 7.352836 7.802215 9.426205 7.666525 5.972774 29 C 6.568498 7.038841 8.302582 6.633442 5.497893 30 C 7.532609 7.964460 9.421628 7.689369 6.300909 31 C 8.906689 9.284943 10.719482 8.994736 7.711610 32 H 1.094934 2.821457 2.624948 2.153531 2.108753 33 H 2.799009 1.093227 3.462237 4.138171 2.571656 34 H 2.758718 1.090160 2.832788 4.230012 3.102874 35 H 2.161141 4.167661 3.546123 1.090867 2.735199 36 H 2.170873 4.236717 2.702658 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718686 38 H 3.217230 2.403591 2.737855 3.769073 3.739956 39 H 3.742951 3.874245 2.127765 3.615120 4.931723 40 H 5.151446 5.082649 3.426008 5.639115 6.461142 41 H 5.616614 5.716586 3.426120 5.377871 7.018627 42 H 5.077134 2.872911 3.899643 6.379138 5.602049 43 H 4.946339 5.438191 7.182979 5.796188 3.496994 44 H 6.482404 4.455074 5.010489 7.271747 6.979128 45 H 6.352349 6.865287 8.598275 6.900660 4.858526 46 H 4.548559 5.164713 6.182653 4.602104 3.699440 47 H 8.294704 8.709956 10.413196 8.642019 6.871814 48 H 7.030917 7.466354 8.549195 6.963478 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629999 6.807180 0.000000 19 C 1.384363 2.782145 7.988787 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714432 4.289740 6.801732 4.473756 4.969037 22 C 6.646061 7.284093 1.372708 7.997419 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901084 7.784277 1.469617 9.252400 9.152959 25 C 4.857978 4.332349 7.233963 5.526192 5.056878 26 C 9.115666 9.143702 2.510216 10.480815 10.508670 27 C 8.093058 7.557326 2.478433 9.395449 8.929852 28 C 10.307746 10.134310 3.778591 11.665631 11.512533 29 C 9.412016 8.723530 3.757900 10.697274 10.085675 30 C 10.446910 9.952363 4.270877 11.770308 11.326913 31 C 11.791054 11.168578 5.700055 13.099976 12.533398 32 H 2.737661 3.837111 4.307424 3.962271 4.801891 33 H 4.133946 4.488784 3.596635 5.466075 5.744832 34 H 2.891816 4.132060 4.747541 4.171617 5.127127 35 H 4.570477 3.837351 4.077921 5.591398 4.993595 36 H 3.384776 2.985132 5.339001 4.164545 3.833084 37 H 4.554603 4.616773 4.296728 5.514039 5.563908 38 H 4.020756 2.915577 4.908677 5.078328 4.234399 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640537 1.083350 3.409542 41 H 3.840761 2.165719 8.911892 3.398744 1.084071 42 H 3.636450 4.776070 7.073088 4.322425 5.333936 43 H 7.563843 8.323453 2.218187 8.904278 9.574160 44 H 5.746587 4.884025 7.942157 6.309438 5.514158 45 H 9.242909 9.538833 2.743590 10.610028 10.877458 46 H 7.324382 6.592436 2.662020 8.582367 7.954138 47 H 11.242283 11.166728 4.655877 12.608752 12.543523 48 H 9.749139 8.803110 4.626057 10.979838 10.132387 21 22 23 24 25 21 C 0.000000 22 C 6.856614 0.000000 23 C 5.027919 8.836932 0.000000 24 C 7.787380 2.539047 9.789186 0.000000 25 C 2.085868 7.650964 5.590522 7.917866 0.000000 26 C 8.848088 3.031420 11.092074 1.401956 9.051527 27 C 7.923584 3.772245 9.741356 1.401714 7.696964 28 C 9.877309 4.413749 12.193213 2.423510 9.866012 29 C 9.055603 4.954798 10.973650 2.423491 8.635073 30 C 9.976494 5.219105 12.145576 2.801503 9.681223 31 C 11.199258 6.624801 13.414718 4.230701 10.752605 32 H 4.928905 4.214641 4.827459 5.685283 6.023753 33 H 3.209967 3.808735 6.128323 4.610654 3.867729 34 H 2.647307 4.569326 5.117017 6.005592 4.132810 35 H 6.379166 4.855172 5.742103 4.875792 6.502388 36 H 6.126888 5.779573 4.328576 6.383522 6.555510 37 H 6.988797 4.638181 5.938281 5.353305 7.576503 38 H 3.680184 5.649365 5.132899 5.589718 3.148863 39 H 4.686700 7.264710 3.374555 7.403913 4.290619 40 H 4.977134 8.498060 2.161358 9.968083 6.266651 41 H 5.762191 9.422131 2.143135 9.827704 5.533410 42 H 1.081279 6.921033 5.115362 8.175720 3.145668 43 H 7.592578 1.080552 9.807615 2.948251 8.455358 44 H 3.131122 8.473479 6.180157 8.484998 1.081269 45 H 9.019538 2.736432 11.338947 2.163180 9.450083 46 H 7.300032 4.031003 8.831031 2.144392 6.966460 47 H 10.741939 5.077026 13.186274 3.407542 10.790472 48 H 9.367749 5.896308 11.124332 3.407547 8.717532 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807103 6.131722 8.072742 7.510004 8.386004 33 H 5.703813 4.896819 6.796892 6.133152 6.987113 34 H 7.040957 6.451364 8.255421 7.757279 8.577415 35 H 6.207853 4.664907 7.145786 5.849101 6.997480 36 H 7.674458 6.347013 8.729950 7.584162 8.696142 37 H 6.505770 5.547774 7.602110 6.796688 7.734582 38 H 6.919734 5.225744 7.767021 6.298199 7.501572 39 H 8.792645 6.997606 9.675240 8.071270 9.359614 40 H 11.137684 10.219847 12.371579 11.549117 12.566158 41 H 11.208174 9.474961 12.139393 10.552939 11.846584 42 H 9.168342 8.474591 10.279002 9.663487 10.509731 43 H 2.925933 4.318182 4.261151 5.319272 5.301285 44 H 9.617381 8.113440 10.319552 8.928707 10.008019 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302495 3.269919 0.000000 34 H 9.937601 2.607888 1.781051 0.000000 35 H 8.238950 3.058901 4.231623 4.727256 0.000000 36 H 9.973956 2.502294 4.707786 4.531774 1.776983 37 H 9.043436 2.480500 4.849413 4.872997 1.774874 38 H 8.666305 4.031617 2.575999 3.457050 3.462728 39 H 10.507101 4.290944 4.522608 4.588533 3.514737 40 H 13.922601 4.492899 6.144048 4.650468 6.467539 41 H 12.990134 5.778975 6.599614 6.129390 5.550859 42 H 11.779423 4.885486 3.598455 2.547988 6.810836 43 H 6.636511 5.149126 4.649645 5.350337 5.912325 44 H 10.981468 6.956383 4.760066 5.184858 7.099871 45 H 4.581505 6.841118 5.911988 7.062823 6.674323 46 H 4.600254 5.557913 4.405680 5.942667 3.805807 47 H 2.671529 8.953386 7.688218 9.097356 8.165962 48 H 2.673887 8.037980 6.623025 8.282043 6.066591 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969676 4.804739 0.000000 39 H 3.118175 4.670085 2.432359 0.000000 40 H 4.977641 6.169030 6.054523 4.949560 0.000000 41 H 4.493120 6.262729 4.787557 2.503785 4.296846 42 H 6.390148 7.160933 4.508422 5.347942 4.604137 43 H 6.817050 5.601257 6.642728 8.325666 9.336503 44 H 7.238827 8.323603 3.674286 4.678566 7.084056 45 H 7.987595 6.718157 7.449235 9.299777 11.177812 46 H 5.512003 4.933259 4.312635 5.976706 9.459293 47 H 9.717383 8.516758 8.798565 10.733989 13.276858 48 H 7.828225 7.209832 6.383637 8.044728 11.889714 41 42 43 44 45 41 H 0.000000 42 H 6.216119 0.000000 43 H 10.467253 7.585159 0.000000 44 H 5.802069 4.162224 9.279742 0.000000 45 H 11.648124 9.216771 2.267011 10.098645 0.000000 46 H 8.453409 7.915311 4.784088 7.358493 4.293677 47 H 13.191754 11.096611 4.714175 11.250861 2.456485 48 H 10.495471 10.065915 6.340637 8.890879 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757728 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740265127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3167. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1619 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3013. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 3453 3148. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000151 -0.000000939 -0.000000604 2 9 0.000000089 -0.000000889 -0.000000268 3 9 0.000000026 0.000000122 -0.000000265 4 8 -0.000000025 0.000000421 0.000000164 5 7 -0.000000220 -0.000000356 0.000000956 6 7 0.000000079 0.000000001 -0.000000422 7 7 -0.000000093 0.000000046 0.000001042 8 7 -0.000000223 -0.000000606 0.000001622 9 7 -0.000000110 0.000001115 0.000000284 10 6 -0.000000042 -0.000000037 -0.000000048 11 6 0.000000054 -0.000000165 -0.000000587 12 6 -0.000000017 -0.000000499 0.000000375 13 6 -0.000000013 -0.000000005 -0.000000099 14 6 0.000000122 0.000000314 -0.000000923 15 6 0.000000096 -0.000000305 -0.000000485 16 6 0.000000062 -0.000000389 -0.000000341 17 6 0.000000023 0.000000461 0.000000059 18 6 0.000000049 -0.000000262 -0.000000391 19 6 0.000000076 -0.000000394 -0.000000264 20 6 0.000000012 0.000000525 -0.000000076 21 6 -0.000000159 -0.000000671 0.000001084 22 6 0.000000087 -0.000000775 -0.000000469 23 6 0.000000011 0.000000077 -0.000000182 24 6 0.000000062 0.000000041 -0.000000233 25 6 -0.000000225 0.000000015 0.000001471 26 6 0.000000047 -0.000000175 -0.000000260 27 6 -0.000000016 0.000000540 -0.000000095 28 6 0.000000006 0.000000101 -0.000000124 29 6 -0.000000049 0.000000816 0.000000053 30 6 -0.000000043 0.000000603 0.000000019 31 6 -0.000000015 0.000000927 0.000000137 32 1 0.000000137 -0.000000483 -0.000000699 33 1 -0.000000035 -0.000000458 0.000000434 34 1 0.000000010 -0.000000838 0.000000216 35 1 0.000000085 0.000000631 -0.000000755 36 1 0.000000144 0.000000421 -0.000000946 37 1 0.000000190 0.000000209 -0.000001285 38 1 -0.000000106 0.000000440 0.000000519 39 1 -0.000000061 0.000000799 0.000000100 40 1 0.000000088 -0.000000725 -0.000000403 41 1 -0.000000047 0.000000883 -0.000000014 42 1 -0.000000070 -0.000001060 0.000000897 43 1 0.000000125 -0.000001048 -0.000000532 44 1 -0.000000283 0.000000286 0.000001776 45 1 0.000000086 -0.000000558 -0.000000414 46 1 -0.000000025 0.000000699 -0.000000047 47 1 0.000000038 -0.000000061 -0.000000166 48 1 -0.000000081 0.000001208 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001776 RMS 0.000000507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000025 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 20 109 DE= 8.19D-12 DEPred=-1.51D-11 R=-5.40D-01 Trust test=-5.40D-01 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00192 0.00235 0.00320 0.00390 0.00557 Eigenvalues --- 0.00593 0.00962 0.01259 0.01504 0.01686 Eigenvalues --- 0.01820 0.01963 0.02021 0.02067 0.02081 Eigenvalues --- 0.02137 0.02145 0.02175 0.02176 0.02187 Eigenvalues --- 0.02206 0.02211 0.02220 0.02239 0.02250 Eigenvalues --- 0.02269 0.02276 0.02298 0.02452 0.02476 Eigenvalues --- 0.02518 0.02596 0.02879 0.03174 0.03911 Eigenvalues --- 0.04889 0.04946 0.05361 0.05586 0.05640 Eigenvalues --- 0.05720 0.05871 0.06042 0.06558 0.06632 Eigenvalues --- 0.07212 0.08266 0.08416 0.09422 0.12509 Eigenvalues --- 0.14681 0.15047 0.15337 0.15983 0.15990 Eigenvalues --- 0.15994 0.16000 0.16005 0.16007 0.16018 Eigenvalues --- 0.16035 0.16065 0.16194 0.16865 0.17331 Eigenvalues --- 0.17850 0.18857 0.21111 0.22040 0.22319 Eigenvalues --- 0.22717 0.23109 0.23286 0.24033 0.24229 Eigenvalues --- 0.24529 0.24807 0.24818 0.24998 0.25102 Eigenvalues --- 0.25445 0.25700 0.25866 0.26873 0.27841 Eigenvalues --- 0.28376 0.28840 0.29486 0.31275 0.31969 Eigenvalues --- 0.32350 0.33127 0.33943 0.34453 0.34514 Eigenvalues --- 0.34542 0.34591 0.34829 0.35279 0.35377 Eigenvalues --- 0.35412 0.35424 0.35478 0.35519 0.35584 Eigenvalues --- 0.35618 0.35751 0.35952 0.36018 0.36067 Eigenvalues --- 0.36386 0.41216 0.42054 0.42430 0.42551 Eigenvalues --- 0.43124 0.44432 0.45426 0.45598 0.46392 Eigenvalues --- 0.46733 0.46903 0.47545 0.47751 0.47822 Eigenvalues --- 0.49041 0.49450 0.50130 0.51715 0.52858 Eigenvalues --- 0.53707 0.54256 0.56471 0.57392 0.61959 Eigenvalues --- 0.64134 0.66955 1.26854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.20333350D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92331753D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 -0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 -0.00000 0.00000 0.00000 0.00000 1.94474 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 -0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 -0.00000 0.00000 0.00000 0.00000 1.93101 A32 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 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2.10837 A59 2.25213 -0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 A61 2.08619 0.00000 0.00000 -0.00000 -0.00000 2.08619 A62 2.12735 -0.00000 0.00000 -0.00000 -0.00000 2.12735 A63 2.12710 0.00000 0.00000 0.00000 0.00000 2.12710 A64 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07340 0.00000 0.00000 -0.00000 -0.00000 2.07340 A66 2.00426 -0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A68 2.15643 0.00000 0.00000 -0.00000 -0.00000 2.15643 A69 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A71 2.07382 0.00000 0.00000 -0.00000 -0.00000 2.07382 A72 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 0.00000 0.00000 -0.00000 -0.00000 2.10384 A75 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A76 2.10118 -0.00000 0.00000 -0.00000 -0.00000 2.10118 A77 2.09006 -0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 -0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D2 3.12694 0.00000 0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 0.00000 0.00000 0.00000 0.00000 3.13229 D5 -2.79238 0.00000 0.00000 -0.00000 -0.00000 -2.79238 D6 -0.71241 -0.00000 0.00000 -0.00000 -0.00000 -0.71241 D7 1.41114 -0.00000 0.00000 -0.00000 -0.00000 1.41114 D8 3.10118 -0.00000 0.00000 -0.00000 -0.00000 3.10117 D9 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00208 D10 -0.99656 -0.00000 0.00000 -0.00000 -0.00000 -0.99656 D11 1.08635 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0.00000 0.00000 0.00000 0.00000 3.13896 D30 -0.90346 -0.00000 0.00000 -0.00000 -0.00000 -0.90346 D31 1.25887 -0.00000 0.00000 -0.00000 -0.00000 1.25886 D32 -2.97453 -0.00000 0.00000 -0.00000 -0.00000 -2.97454 D33 -2.97404 -0.00000 0.00000 -0.00000 -0.00000 -2.97405 D34 -0.81172 -0.00000 0.00000 -0.00000 -0.00000 -0.81172 D35 1.23807 -0.00000 0.00000 -0.00000 -0.00000 1.23806 D36 1.19296 -0.00000 0.00000 -0.00000 -0.00000 1.19296 D37 -2.92790 0.00000 0.00000 -0.00000 -0.00000 -2.92790 D38 -0.87812 -0.00000 0.00000 -0.00000 -0.00000 -0.87812 D39 1.17325 0.00000 0.00000 0.00000 0.00000 1.17325 D40 -0.91099 -0.00000 0.00000 0.00000 0.00000 -0.91099 D41 -3.01159 0.00000 0.00000 0.00000 0.00000 -3.01159 D42 -3.05882 0.00000 0.00000 0.00000 0.00000 -3.05882 D43 1.14012 0.00000 0.00000 0.00000 0.00000 1.14012 D44 -0.96048 0.00000 0.00000 0.00000 0.00000 -0.96048 D45 -0.95436 0.00000 0.00000 0.00000 0.00000 -0.95436 D46 -3.03860 -0.00000 0.00000 0.00000 0.00000 -3.03860 D47 1.14398 0.00000 0.00000 0.00000 0.00000 1.14398 D48 -3.08297 -0.00000 0.00000 0.00000 0.00000 -3.08297 D49 0.06581 -0.00000 0.00000 0.00000 0.00000 0.06581 D50 1.14054 -0.00000 0.00000 0.00000 0.00000 1.14054 D51 -1.99387 -0.00000 0.00000 0.00000 0.00000 -1.99387 D52 -0.97178 0.00000 0.00000 -0.00000 -0.00000 -0.97178 D53 2.17700 0.00000 0.00000 0.00000 0.00000 2.17700 D54 1.12403 -0.00000 0.00000 -0.00000 -0.00000 1.12402 D55 -0.97686 -0.00000 0.00000 -0.00000 -0.00000 -0.97687 D56 -3.06856 -0.00000 0.00000 -0.00000 -0.00000 -3.06857 D57 -1.06571 0.00000 0.00000 -0.00000 -0.00000 -1.06571 D58 3.11659 0.00000 0.00000 -0.00000 -0.00000 3.11658 D59 1.02489 0.00000 0.00000 -0.00000 -0.00000 1.02488 D60 -3.11801 -0.00000 0.00000 -0.00000 -0.00000 -3.11802 D61 1.06429 -0.00000 0.00000 -0.00000 -0.00000 1.06428 D62 -1.02742 -0.00000 0.00000 -0.00000 -0.00000 -1.02742 D63 1.93176 -0.00000 0.00000 -0.00001 -0.00001 1.93174 D64 -1.23352 -0.00000 0.00000 -0.00002 -0.00002 -1.23354 D65 -2.17803 -0.00000 0.00000 -0.00002 -0.00002 -2.17804 D66 0.93988 -0.00000 0.00000 -0.00002 -0.00002 0.93986 D67 -0.10688 -0.00000 0.00000 -0.00002 -0.00002 -0.10690 D68 3.01103 -0.00000 0.00000 -0.00002 -0.00002 3.01101 D69 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00175 D70 -3.13958 0.00000 0.00000 0.00000 0.00000 -3.13958 D71 3.13644 0.00000 0.00000 0.00000 0.00000 3.13644 D72 -0.00489 0.00000 0.00000 0.00000 0.00000 -0.00489 D73 3.13869 0.00000 0.00000 -0.00000 -0.00000 3.13869 D74 0.00604 -0.00000 0.00000 -0.00000 -0.00000 0.00604 D75 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12884 -0.00000 0.00000 0.00000 0.00000 -3.12884 D77 -3.13908 -0.00000 0.00000 0.00000 0.00000 -3.13908 D78 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D79 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D80 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 D81 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D82 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D83 3.13218 0.00000 0.00000 -0.00000 -0.00000 3.13218 D84 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D85 0.00233 0.00000 0.00000 -0.00000 -0.00000 0.00233 D86 -3.13412 -0.00000 0.00000 -0.00001 -0.00001 -3.13413 D87 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D88 0.00153 0.00000 0.00000 -0.00000 -0.00000 0.00153 D89 -3.03440 -0.00000 0.00000 -0.00003 -0.00003 -3.03444 D90 0.10806 -0.00000 0.00000 -0.00003 -0.00003 0.10803 D91 0.11336 -0.00000 0.00000 -0.00004 -0.00004 0.11332 D92 -3.02736 -0.00000 0.00000 -0.00004 -0.00004 -3.02740 D93 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 0.00168 0.00000 0.00000 -0.00000 -0.00000 0.00168 D95 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D96 -3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14015 D97 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D98 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D100 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D101 -3.13561 -0.00000 0.00000 -0.00000 -0.00000 -3.13562 D102 0.01473 -0.00000 0.00000 -0.00001 -0.00001 0.01473 D103 0.00511 0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 -0.00001 -0.00001 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13048 -0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14036 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D124 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 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 0.000032 0.000004 NO Predicted change in Energy=-8.548669D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726696 2.571941 2 9 0 -3.562989 -1.071736 1.753725 3 9 0 -7.004178 -1.083842 -1.411524 4 8 0 -0.860875 0.258452 -1.269392 5 7 0 -2.103463 2.031834 0.710602 6 7 0 1.541900 -1.033024 0.241346 7 7 0 -1.798978 2.729512 -0.403061 8 7 0 -3.482928 3.731104 0.711429 9 7 0 8.620923 0.986165 -1.665614 10 6 0 -1.547675 -0.221117 -0.144929 11 6 0 -0.889164 -1.576753 0.259135 12 6 0 -1.407288 0.798724 1.007993 13 6 0 -3.027264 -0.455952 -0.471874 14 6 0 -0.801474 -2.524452 -0.938169 15 6 0 0.471844 -1.400748 0.874602 16 6 0 -3.961824 -0.867185 0.477987 17 6 0 -3.505979 -0.269869 -1.770083 18 6 0 2.641017 -0.979568 1.066899 19 6 0 -5.299322 -1.084678 0.194691 20 6 0 -4.839751 -0.476105 -2.105845 21 6 0 -3.110449 2.639861 1.357026 22 6 0 2.392181 -1.322853 2.372488 23 6 0 -5.716748 -0.880306 -1.111875 24 6 0 3.933582 -0.568408 0.501216 25 6 0 -2.655883 3.736683 -0.357966 26 6 0 5.117456 -0.612697 1.250856 27 6 0 3.990437 -0.117266 -0.824695 28 6 0 6.322811 -0.213583 0.698912 29 6 0 5.191558 0.283463 -1.386937 30 6 0 6.367433 0.238909 -0.627069 31 6 0 7.609996 0.650973 -1.200526 32 1 0 -1.538705 -2.019639 1.021257 33 1 0 -0.345907 1.022482 1.144184 34 1 0 -1.815383 0.405586 1.939309 35 1 0 -0.137765 -2.106962 -1.696577 36 1 0 -1.789390 -2.680569 -1.379118 37 1 0 -0.406944 -3.493533 -0.621802 38 1 0 -1.036874 1.216822 -1.329792 39 1 0 -2.794831 0.038125 -2.528388 40 1 0 -5.988625 -1.401972 0.967888 41 1 0 -5.200500 -0.328856 -3.117472 42 1 0 -3.527726 2.261407 2.279965 43 1 0 3.074639 -1.355118 3.209628 44 1 0 -2.674848 4.499375 -1.124180 45 1 0 5.104024 -0.969924 2.275533 46 1 0 3.073676 -0.085993 -1.403057 47 1 0 7.234560 -0.252387 1.285446 48 1 0 5.227048 0.633130 -2.413338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732541 4.675546 0.000000 4 O 4.610881 4.267325 6.289843 0.000000 5 N 5.067325 3.584756 6.182869 2.934158 0.000000 6 N 2.560374 5.324348 8.704597 3.118263 4.785627 7 N 5.929255 4.713062 6.530909 2.781493 1.348967 8 N 7.147324 4.915289 6.331655 4.781018 2.188708 9 N 9.349954 12.820864 15.763669 9.517933 11.034142 10 C 3.857811 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358260 2.388550 3.834090 12 C 3.665455 2.949879 6.381481 2.403527 1.446949 13 C 5.007363 2.370545 4.134373 2.416537 2.905294 14 C 3.915886 4.121000 6.385371 2.803175 5.017307 15 C 1.749068 4.142582 7.824175 3.020893 4.294383 16 C 5.218506 1.352190 3.587912 3.733132 3.451366 17 C 6.245470 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242589 9.959079 4.387961 5.630771 19 C 6.522255 2.333582 2.342320 4.862854 4.493587 20 C 7.387961 4.108671 2.352906 4.131669 4.659335 21 C 5.947323 3.760069 6.057389 4.198782 1.342230 22 C 1.712244 5.992494 10.132494 5.132854 5.850351 23 C 7.481950 3.589845 1.337420 4.990099 4.985761 24 C 3.978312 7.617132 11.115702 5.177409 6.576550 25 C 7.068700 5.329444 6.576863 4.018812 2.086508 26 C 4.705983 8.707108 12.419511 6.546067 7.708897 27 C 4.969022 8.038253 11.052611 4.886118 6.641641 28 C 6.079708 9.978883 13.521092 7.463403 8.720329 29 C 6.287105 9.399065 12.272168 6.053626 7.789339 30 C 6.764804 10.295594 13.459756 7.256817 8.761280 31 C 8.190138 11.684645 14.718294 8.480240 9.995523 32 H 2.772008 2.352181 6.055208 3.300943 4.102425 33 H 3.282711 3.886761 7.436452 2.583463 2.072628 34 H 3.387929 2.295877 6.353745 3.350894 2.058493 35 H 4.374441 4.970758 6.948069 2.510092 5.175724 36 H 4.787459 3.943184 5.453861 3.084157 5.164525 37 H 3.825930 4.633449 7.067798 3.834425 5.931539 38 H 5.200573 4.596393 6.395972 0.976267 2.442348 39 H 6.451719 4.489805 4.497198 2.318146 3.865737 40 H 6.925031 2.571051 2.606561 5.835773 5.191503 41 H 8.343606 5.192482 2.594902 4.753175 5.460645 42 H 5.848569 3.374614 6.074826 4.870509 2.131696 43 H 2.448292 6.801328 11.091041 6.176852 6.673029 44 H 8.005505 6.333121 7.070925 4.614869 3.127565 45 H 4.438826 8.683305 12.657643 7.046661 7.962879 46 H 4.892590 7.415004 10.127138 3.951861 5.979592 47 H 6.782687 10.838712 14.515737 8.504365 9.630513 48 H 7.110080 9.876019 12.391712 6.205788 8.090227 6 7 8 9 10 6 N 0.000000 7 N 5.072810 0.000000 8 N 6.940230 2.254099 0.000000 9 N 7.604353 10.639908 12.636781 0.000000 10 C 3.217743 2.972541 4.483147 10.352313 0.000000 11 C 2.491190 4.450863 5.924992 10.035684 1.560337 12 C 3.555384 2.423311 3.604869 10.380189 1.545644 13 C 4.660359 3.414762 4.374846 11.797668 1.533370 14 C 3.017783 5.374523 7.003096 10.081427 2.547822 15 C 1.296631 4.883452 6.480953 8.863268 2.551358 16 C 5.511304 4.288400 4.629050 12.897885 2.575566 17 C 5.487197 3.711993 4.708102 12.192222 2.545281 18 C 1.375665 5.969223 7.734307 6.862216 4.425937 19 C 6.841576 5.211311 5.172820 14.195857 3.864704 20 C 6.822385 4.735162 5.242005 13.547021 3.840310 21 C 6.031515 2.196793 1.321494 12.226862 3.589336 22 C 2.312736 6.456869 7.925813 7.773999 4.803507 23 C 7.385289 5.374209 5.438704 14.469248 4.330206 24 C 2.450213 6.675046 8.575233 5.392867 5.530125 25 C 6.382058 1.323146 1.351902 11.680824 4.115543 26 C 3.739036 7.857663 9.650192 4.830780 6.820962 27 C 2.823188 6.465234 8.545222 4.833850 5.580641 28 C 4.872162 8.708594 10.569448 3.508803 7.915597 29 C 4.207665 7.471195 9.567449 3.511694 6.871276 30 C 5.065346 8.540700 10.536442 2.591367 7.943111 31 C 6.460389 9.668768 11.670293 1.162167 9.259469 32 H 3.327431 4.964963 6.078408 10.930332 2.143537 33 H 2.933264 2.723845 4.167110 9.396825 2.156988 34 H 4.027905 3.299636 3.917584 11.056627 2.192823 35 H 2.780317 5.274874 7.146442 9.288865 2.819906 36 H 4.054356 5.497432 6.953274 11.040907 2.762345 37 H 3.255322 6.380587 7.964582 10.132108 3.498197 38 H 3.765681 1.930767 4.058494 9.666386 1.931965 39 H 5.256046 3.571037 4.960644 11.487498 2.702496 40 H 7.574483 6.041672 5.717758 15.035871 4.728088 41 H 7.565544 5.319022 5.838991 13.959545 4.710706 42 H 6.380466 3.225883 2.149958 12.836803 3.995453 43 H 3.356148 7.313540 8.666737 7.746667 5.822782 44 H 7.088939 2.102279 2.147719 11.841884 4.951010 45 H 4.102515 8.277206 9.913719 5.632716 7.117896 46 H 2.438702 5.715752 7.875935 5.656006 4.791454 47 H 5.840027 9.661655 11.448242 3.487802 8.898011 48 H 4.837741 7.602702 9.758345 3.493152 7.195296 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074129 0.000000 15 C 1.504035 2.895965 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839250 4.483236 17 C 3.559971 3.641991 1.396117 3.617951 4.908801 18 C 3.670326 4.422055 5.896728 4.272904 2.218035 19 C 4.437994 4.399613 2.449868 4.856641 5.819669 20 C 4.734100 4.806556 2.440365 4.676203 6.160445 21 C 4.890737 2.532265 3.596644 6.104869 5.421447 22 C 3.911260 4.560582 6.181610 4.754337 2.436683 23 C 5.066585 5.087674 2.796963 5.185876 6.520401 24 C 4.932974 5.536313 7.029432 5.321530 3.579920 25 C 5.633358 3.472238 4.210592 6.555707 6.139634 26 C 6.163797 6.680074 8.326394 6.593965 4.726976 27 C 5.207235 5.773493 7.034722 5.363752 4.112837 28 C 7.352837 7.802226 9.426207 7.666524 5.972775 29 C 6.568495 7.038888 8.302596 6.633416 5.497892 30 C 7.532608 7.964491 9.421637 7.689355 6.300909 31 C 8.906688 9.284977 10.719492 8.994720 7.711610 32 H 1.094934 2.821457 2.624950 2.153531 2.108754 33 H 2.799011 1.093227 3.462236 4.138173 2.571660 34 H 2.758720 1.090160 2.832791 4.230013 3.102878 35 H 2.161141 4.167661 3.546116 1.090867 2.735201 36 H 2.170873 4.236718 2.702655 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718684 38 H 3.217230 2.403591 2.737854 3.769074 3.739954 39 H 3.742951 3.874245 2.127766 3.615117 4.931720 40 H 5.151445 5.082649 3.426008 5.639109 6.461143 41 H 5.616613 5.716586 3.426120 5.377865 7.018625 42 H 5.077129 2.872910 3.899630 6.379129 5.602052 43 H 4.946338 5.438189 7.182978 5.796189 3.496994 44 H 6.482404 4.455074 5.010485 7.271745 6.979130 45 H 6.352354 6.865272 8.598271 6.900677 4.858529 46 H 4.548554 5.164778 6.182673 4.602064 3.699438 47 H 8.294706 8.709957 10.413195 8.642024 6.871815 48 H 7.030913 7.466415 8.549213 6.963442 6.128554 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630004 6.807180 0.000000 19 C 1.384363 2.782145 7.988791 0.000000 20 C 2.756789 1.390762 8.141356 2.423641 0.000000 21 C 3.714421 4.289730 6.801750 4.473744 4.969025 22 C 6.646062 7.284090 1.372708 7.997421 8.548292 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901090 7.784278 1.469617 9.252405 9.152959 25 C 4.857973 4.332344 7.233977 5.526186 5.056872 26 C 9.115668 9.143699 2.510216 10.480817 10.508667 27 C 8.093072 7.557334 2.478433 9.395460 8.929857 28 C 10.307750 10.134309 3.778592 11.665635 11.512532 29 C 9.412031 8.723538 3.757901 10.697286 10.085680 30 C 10.446920 9.952367 4.270877 11.770317 11.326915 31 C 11.791065 11.168583 5.700055 13.099985 12.533400 32 H 2.737663 3.837113 4.307424 3.962273 4.801892 33 H 4.133947 4.488783 3.596651 5.466076 5.744832 34 H 2.891819 4.132063 4.747552 4.171620 5.127129 35 H 4.570470 3.837340 4.077922 5.591389 4.993583 36 H 3.384770 2.985131 5.338999 4.164537 3.833080 37 H 4.554603 4.616771 4.296719 5.514038 5.563905 38 H 4.020756 2.915577 4.908681 5.078328 4.234399 39 H 3.349589 1.084259 6.596229 3.866306 2.150505 40 H 2.152655 3.865446 8.640541 1.083350 3.409542 41 H 3.840760 2.165719 8.911890 3.398743 1.084071 42 H 3.636435 4.776057 7.073107 4.322408 5.333921 43 H 7.563845 8.323450 2.218187 8.904280 9.574158 44 H 5.746583 4.884021 7.942170 6.309433 5.514153 45 H 9.242907 9.538828 2.743591 10.610028 10.877454 46 H 7.324401 6.592449 2.662020 8.582382 7.954146 47 H 11.242285 11.166724 4.655877 12.608753 12.543520 48 H 9.749157 8.803121 4.626057 10.979852 10.132394 21 22 23 24 25 21 C 0.000000 22 C 6.856618 0.000000 23 C 5.027907 8.836932 0.000000 24 C 7.787411 2.539048 9.789188 0.000000 25 C 2.085868 7.650963 5.590515 7.917895 0.000000 26 C 8.848098 3.031420 11.092074 1.401956 9.051532 27 C 7.923651 3.772247 9.741363 1.401714 7.697035 28 C 9.877331 4.413750 12.193214 2.423510 9.866030 29 C 9.055676 4.954800 10.973657 2.423491 8.635152 30 C 9.976545 5.219107 12.145580 2.801504 9.681275 31 C 11.199317 6.624803 13.414723 4.230702 10.752664 32 H 4.928901 4.214641 4.827461 5.685282 6.023752 33 H 3.209970 3.808734 6.128323 4.610679 3.867729 34 H 2.647307 4.569326 5.117020 6.005611 4.132810 35 H 6.379159 4.855177 5.742092 4.875787 6.502384 36 H 6.126880 5.779574 4.328569 6.383516 6.555509 37 H 6.988793 4.638181 5.938278 5.353287 7.576501 38 H 3.680182 5.649358 5.132899 5.589729 3.148863 39 H 4.686693 7.264706 3.374555 7.403913 4.290615 40 H 4.977122 8.498063 2.161358 9.968089 6.266645 41 H 5.762181 9.422128 2.143135 9.827702 5.533404 42 H 1.081279 6.921039 5.115345 8.175752 3.145668 43 H 7.592582 1.080552 9.807615 2.948252 8.455356 44 H 3.131122 8.473477 6.180152 8.485027 1.081269 45 H 9.019522 2.736431 11.338945 2.163181 9.450060 46 H 7.300120 4.031005 8.831041 2.144392 6.966558 47 H 10.741947 5.077026 13.186273 3.407542 10.790475 48 H 9.367843 5.896311 11.124341 3.407547 8.717638 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424367 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807105 6.131718 8.072743 7.510000 8.386002 33 H 5.703817 4.896876 6.796906 6.133208 6.987150 34 H 7.040960 6.451406 8.255432 7.757322 8.577444 35 H 6.207861 4.664882 7.145789 5.849076 6.997468 36 H 7.674463 6.346992 8.729950 7.584140 8.696131 37 H 6.505771 5.547729 7.602102 6.796642 7.734554 38 H 6.919730 5.225780 7.767025 6.298237 7.501593 39 H 8.792642 6.997613 9.675238 8.071277 9.359616 40 H 11.137687 10.219858 12.371584 11.549129 12.566167 41 H 11.208170 9.474963 12.139389 10.552940 11.846583 42 H 9.168354 8.474655 10.279027 9.663557 10.509782 43 H 2.925932 4.318186 4.261152 5.319277 5.301289 44 H 9.617384 8.113513 10.319569 8.928790 10.008073 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872374 1.084810 3.406262 2.156616 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302534 3.269920 0.000000 34 H 9.937633 2.607889 1.781051 0.000000 35 H 8.238937 3.058901 4.231627 4.727257 0.000000 36 H 9.973942 2.502293 4.707789 4.531775 1.776983 37 H 9.043405 2.480502 4.849415 4.872999 1.774873 38 H 8.666329 4.031618 2.575996 3.457050 3.462726 39 H 10.507104 4.290947 4.522607 4.588536 3.514728 40 H 13.922611 4.492900 6.144048 4.650470 6.467530 41 H 12.990133 5.778976 6.599613 6.129392 5.550846 42 H 11.779481 4.885479 3.598459 2.547987 6.810828 43 H 6.636514 5.149126 4.649643 5.350337 5.912331 44 H 10.981532 6.956383 4.760065 5.184858 7.099868 45 H 4.581505 6.841123 5.911970 7.062809 6.674344 46 H 4.600254 5.557908 4.405758 5.942723 3.805762 47 H 2.671529 8.953387 7.688220 9.097358 8.165971 48 H 2.673887 8.037975 6.623095 8.282098 6.066554 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969682 4.804738 0.000000 39 H 3.118178 4.670084 2.432360 0.000000 40 H 4.977632 6.169028 6.054523 4.949560 0.000000 41 H 4.493117 6.262725 4.787557 2.503784 4.296846 42 H 6.390135 7.160927 4.508419 5.347932 4.604120 43 H 6.817051 5.601258 6.642722 8.325661 9.336506 44 H 7.238828 8.323602 3.674287 4.678563 7.084050 45 H 7.987612 6.718179 7.449219 9.299771 11.177812 46 H 5.511970 4.933194 4.312693 5.976718 9.459307 47 H 9.717388 8.516760 8.798560 10.733984 13.276860 48 H 7.828194 7.209772 6.383690 8.044739 11.889729 41 42 43 44 45 41 H 0.000000 42 H 6.216105 0.000000 43 H 10.467250 7.585166 0.000000 44 H 5.802064 4.162224 9.279740 0.000000 45 H 11.648120 9.216758 2.267006 10.098620 0.000000 46 H 8.453413 7.915393 4.784092 7.358594 4.293678 47 H 13.191749 11.096622 4.714174 11.250862 2.456484 48 H 10.495474 10.066005 6.340642 8.890992 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757733 0.0628112 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735677626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1136. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1634 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 28. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3458 1511. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 -0.000000004 -0.000000942 -0.000000848 2 9 0.000000041 -0.000000845 -0.000000445 3 9 0.000000126 0.000000134 -0.000000192 4 8 -0.000000005 0.000000373 0.000000017 5 7 -0.000000120 -0.000000560 0.000000833 6 7 0.000000234 0.000000131 -0.000000399 7 7 -0.000000028 0.000000068 0.000000940 8 7 -0.000000127 -0.000000454 0.000001348 9 7 -0.000000011 0.000001137 0.000000274 10 6 0.000000134 -0.000000050 0.000000080 11 6 0.000000022 -0.000000019 -0.000000432 12 6 -0.000000065 -0.000000317 0.000000358 13 6 -0.000000019 0.000000029 -0.000000378 14 6 0.000000206 0.000000085 -0.000001061 15 6 0.000000089 -0.000000500 -0.000000223 16 6 -0.000000204 -0.000000575 0.000000176 17 6 -0.000000048 0.000000478 -0.000000063 18 6 -0.000000173 -0.000000399 -0.000000489 19 6 0.000000361 -0.000000351 -0.000000085 20 6 -0.000000143 0.000000474 0.000000035 21 6 -0.000000061 -0.000000739 0.000001225 22 6 0.000000294 -0.000000703 -0.000000417 23 6 -0.000000057 0.000000151 -0.000000586 24 6 0.000000112 0.000000070 -0.000000158 25 6 -0.000000459 0.000000039 0.000001741 26 6 0.000000167 -0.000000235 -0.000000234 27 6 -0.000000066 0.000000677 -0.000000280 28 6 -0.000000076 0.000000014 0.000000127 29 6 -0.000000130 0.000000794 0.000000090 30 6 0.000000081 0.000000648 -0.000000110 31 6 -0.000000204 0.000000915 0.000000157 32 1 0.000000146 -0.000000401 -0.000000733 33 1 -0.000000053 -0.000000459 0.000000458 34 1 -0.000000019 -0.000000915 0.000000183 35 1 0.000000098 0.000000679 -0.000000748 36 1 0.000000132 0.000000448 -0.000000931 37 1 0.000000135 0.000000255 -0.000001254 38 1 -0.000000125 0.000000477 0.000000578 39 1 0.000000008 0.000000795 0.000000140 40 1 0.000000040 -0.000000739 -0.000000409 41 1 -0.000000048 0.000000882 -0.000000012 42 1 -0.000000153 -0.000001033 0.000000999 43 1 0.000000152 -0.000001005 -0.000000537 44 1 -0.000000234 0.000000215 0.000001773 45 1 0.000000066 -0.000000590 -0.000000457 46 1 0.000000014 0.000000691 -0.000000017 47 1 0.000000070 -0.000000069 -0.000000176 48 1 -0.000000094 0.000001243 0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001773 RMS 0.000000520 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 0.000000056 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 20 110 DE= -4.55D-12 DEPred=-8.55D-12 R= 5.32D-01 Trust test= 5.32D-01 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00135 0.00280 0.00359 0.00375 0.00556 Eigenvalues --- 0.00604 0.00959 0.01271 0.01505 0.01685 Eigenvalues --- 0.01821 0.01977 0.02020 0.02068 0.02081 Eigenvalues --- 0.02137 0.02144 0.02173 0.02176 0.02188 Eigenvalues --- 0.02205 0.02211 0.02220 0.02239 0.02250 Eigenvalues --- 0.02269 0.02276 0.02298 0.02450 0.02481 Eigenvalues --- 0.02518 0.02598 0.02880 0.03176 0.03910 Eigenvalues --- 0.04880 0.04946 0.05325 0.05581 0.05640 Eigenvalues --- 0.05721 0.05877 0.06074 0.06595 0.06628 Eigenvalues --- 0.07244 0.08294 0.08427 0.09432 0.12482 Eigenvalues --- 0.14728 0.15130 0.15438 0.15980 0.15993 Eigenvalues --- 0.15995 0.16001 0.16005 0.16007 0.16018 Eigenvalues --- 0.16047 0.16076 0.16206 0.16881 0.17380 Eigenvalues --- 0.17848 0.18860 0.21054 0.22045 0.22360 Eigenvalues --- 0.22722 0.23184 0.23290 0.24029 0.24219 Eigenvalues --- 0.24563 0.24810 0.24852 0.24998 0.25107 Eigenvalues --- 0.25649 0.25730 0.25867 0.26888 0.27827 Eigenvalues --- 0.28394 0.28875 0.29477 0.31328 0.31914 Eigenvalues --- 0.32451 0.33161 0.34111 0.34463 0.34512 Eigenvalues --- 0.34540 0.34680 0.34848 0.35303 0.35375 Eigenvalues --- 0.35410 0.35425 0.35486 0.35526 0.35568 Eigenvalues --- 0.35623 0.35751 0.35956 0.36019 0.36074 Eigenvalues --- 0.36460 0.41316 0.42044 0.42489 0.42565 Eigenvalues --- 0.43121 0.44705 0.45390 0.45595 0.46453 Eigenvalues --- 0.46756 0.47299 0.47604 0.47751 0.47844 Eigenvalues --- 0.49081 0.49504 0.50286 0.51707 0.52775 Eigenvalues --- 0.53683 0.54271 0.56468 0.57379 0.61921 Eigenvalues --- 0.64190 0.66969 1.26849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.54659239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34602337D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94474 -0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.750768D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726727 2.571940 2 9 0 -3.562984 -1.071720 1.753735 3 9 0 -7.004190 -1.083829 -1.411495 4 8 0 -0.860876 0.258417 -1.269411 5 7 0 -2.103438 2.031833 0.710571 6 7 0 1.541892 -1.033032 0.241349 7 7 0 -1.798953 2.729493 -0.403104 8 7 0 -3.482874 3.731126 0.711394 9 7 0 8.620899 0.986241 -1.665585 10 6 0 -1.547673 -0.221134 -0.144938 11 6 0 -0.889170 -1.576769 0.259140 12 6 0 -1.407274 0.798719 1.007972 13 6 0 -3.027266 -0.455961 -0.471873 14 6 0 -0.801485 -2.524481 -0.938155 15 6 0 0.471840 -1.400766 0.874605 16 6 0 -3.961824 -0.867178 0.477998 17 6 0 -3.505987 -0.269888 -1.770081 18 6 0 2.641011 -0.979581 1.066901 19 6 0 -5.299326 -1.084663 0.194711 20 6 0 -4.839763 -0.476116 -2.105834 21 6 0 -3.110405 2.639885 1.357000 22 6 0 2.392179 -1.322877 2.372488 23 6 0 -5.716757 -0.880300 -1.111855 24 6 0 3.933572 -0.568408 0.501220 25 6 0 -2.655842 3.736679 -0.358011 26 6 0 5.117458 -0.612760 1.250839 27 6 0 3.990412 -0.117186 -0.824665 28 6 0 6.322809 -0.213627 0.698901 29 6 0 5.191529 0.283562 -1.386900 30 6 0 6.367416 0.238948 -0.627053 31 6 0 7.609975 0.651032 -1.200504 32 1 0 -1.538713 -2.019643 1.021266 33 1 0 -0.345891 1.022468 1.144159 34 1 0 -1.815371 0.405593 1.939292 35 1 0 -0.137770 -2.107005 -1.696564 36 1 0 -1.789402 -2.680592 -1.379105 37 1 0 -0.406966 -3.493563 -0.621777 38 1 0 -1.036867 1.216789 -1.329818 39 1 0 -2.794840 0.038093 -2.528392 40 1 0 -5.988627 -1.401944 0.967914 41 1 0 -5.200516 -0.328874 -3.117460 42 1 0 -3.527678 2.261450 2.279948 43 1 0 3.074638 -1.355139 3.209627 44 1 0 -2.674802 4.499361 -1.124235 45 1 0 5.104037 -0.970056 2.275491 46 1 0 3.073643 -0.085868 -1.403010 47 1 0 7.234567 -0.252480 1.285417 48 1 0 5.227008 0.633292 -2.413281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732540 4.675545 0.000000 4 O 4.610894 4.267325 6.289843 0.000000 5 N 5.067343 3.584761 6.182870 2.934159 0.000000 6 N 2.560373 5.324338 8.704597 3.118258 4.785603 7 N 5.929273 4.713065 6.530909 2.781490 1.348967 8 N 7.147340 4.915305 6.331676 4.781021 2.188708 9 N 9.349952 12.820841 15.763666 9.517917 11.034074 10 C 3.857821 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358261 2.388551 3.834090 12 C 3.665472 2.949880 6.381479 2.403528 1.446949 13 C 5.007368 2.370545 4.134372 2.416537 2.905297 14 C 3.915877 4.121003 6.385380 2.803174 5.017307 15 C 1.749067 4.142577 7.824176 3.020898 4.294379 16 C 5.218507 1.352190 3.587912 3.733133 3.451370 17 C 6.245475 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242579 9.959077 4.387961 5.630753 19 C 6.522255 2.333582 2.342320 4.862854 4.493590 20 C 7.387965 4.108672 2.352906 4.131669 4.659337 21 C 5.947339 3.760085 6.057406 4.198786 1.342230 22 C 1.712244 5.992488 10.132494 5.132863 5.850352 23 C 7.481951 3.589845 1.337420 4.990098 4.985762 24 C 3.978311 7.617118 11.115700 5.177404 6.576517 25 C 7.068718 5.329454 6.576873 4.018812 2.086508 26 C 4.705983 8.707103 12.419513 6.546074 7.708898 27 C 4.969021 8.038226 11.052604 4.886090 6.641554 28 C 6.079707 9.978874 13.521093 7.463405 8.720314 29 C 6.287103 9.399037 12.272161 6.053598 7.789248 30 C 6.764802 10.295574 13.459753 7.256804 8.761223 31 C 8.190137 11.684623 14.718291 8.480224 9.995459 32 H 2.772005 2.352179 6.055206 3.300943 4.102426 33 H 3.282729 3.886760 7.436451 2.583467 2.072628 34 H 3.387946 2.295874 6.353739 3.350895 2.058493 35 H 4.374430 4.970762 6.948085 2.510093 5.175725 36 H 4.787452 3.943191 5.453873 3.084148 5.164525 37 H 3.825914 4.633447 7.067803 3.834426 5.931540 38 H 5.200587 4.596395 6.395973 0.976268 2.442346 39 H 6.451726 4.489805 4.497199 2.318145 3.865736 40 H 6.925029 2.571052 2.606559 5.835774 5.191507 41 H 8.343611 5.192482 2.594902 4.753175 5.460645 42 H 5.848584 3.374636 6.074848 4.870516 2.131697 43 H 2.448293 6.801322 11.091040 6.176861 6.673030 44 H 8.005522 6.333129 7.070936 4.614868 3.127565 45 H 4.438825 8.683308 12.657646 7.046678 7.962915 46 H 4.892588 7.414969 10.127128 3.951812 5.979469 47 H 6.782687 10.838709 14.515740 8.504373 9.630518 48 H 7.110078 9.875984 12.391703 6.205748 8.090105 6 7 8 9 10 6 N 0.000000 7 N 5.072787 0.000000 8 N 6.940203 2.254099 0.000000 9 N 7.604354 10.639836 12.636682 0.000000 10 C 3.217734 2.972539 4.483154 10.352293 0.000000 11 C 2.491190 4.450861 5.924997 10.035686 1.560337 12 C 3.555363 2.423311 3.604869 10.380141 1.545644 13 C 4.660355 3.414762 4.374860 11.797654 1.533371 14 C 3.017792 5.374520 7.003105 10.081451 2.547822 15 C 1.296632 4.883449 6.480950 8.863269 2.551359 16 C 5.511298 4.288402 4.629068 12.897869 2.575567 17 C 5.487197 3.711991 4.708117 12.192216 2.545282 18 C 1.375665 5.969207 7.734282 6.862215 4.425931 19 C 6.841572 5.211312 5.172841 14.195844 3.864704 20 C 6.822386 4.735160 5.242024 13.547019 3.840311 21 C 6.031490 2.196794 1.321494 12.226776 3.589342 22 C 2.312736 6.456872 7.925807 7.773996 4.803510 23 C 7.385288 5.374209 5.438724 14.469242 4.330207 24 C 2.450213 6.675013 8.575187 5.392867 5.530115 25 C 6.382033 1.323146 1.351902 11.680734 4.115546 26 C 3.739033 7.857667 9.650184 4.830780 6.820963 27 C 2.823191 6.465141 8.545115 4.833850 5.580611 28 C 4.872160 8.708582 10.569421 3.508802 7.915593 29 C 4.207668 7.471096 9.567330 3.511695 6.871247 30 C 5.065346 8.540641 10.536363 2.591367 7.943094 31 C 6.460390 9.668700 11.670202 1.162168 9.259450 32 H 3.327432 4.964962 6.078415 10.930335 2.143536 33 H 2.933236 2.723848 4.167106 9.396770 2.156988 34 H 4.027887 3.299636 3.917584 11.056583 2.192821 35 H 2.780322 5.274873 7.146451 9.288886 2.819908 36 H 4.054362 5.497426 6.953285 11.040928 2.762343 37 H 3.255341 6.380585 7.964589 10.132153 3.498196 38 H 3.765669 1.930763 4.058496 9.666350 1.931964 39 H 5.256047 3.571033 4.960655 11.487494 2.702495 40 H 7.574478 6.041674 5.717780 15.035857 4.728089 41 H 7.565547 5.319019 5.839008 13.959548 4.710706 42 H 6.380443 3.225884 2.149958 12.836718 3.995462 43 H 3.356149 7.313545 8.666731 7.746661 5.822786 44 H 7.088914 2.102278 2.147719 11.841788 4.951011 45 H 4.102509 8.277247 9.913756 5.632717 7.117908 46 H 2.438708 5.715615 7.875789 5.656007 4.791409 47 H 5.840025 9.661664 11.448238 3.487801 8.898014 48 H 4.837745 7.602566 9.758187 3.493153 7.195257 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074133 0.000000 15 C 1.504035 2.895961 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839255 4.483234 17 C 3.559973 3.641990 1.396117 3.617958 4.908803 18 C 3.670325 4.422040 5.896725 4.272908 2.218035 19 C 4.437994 4.399612 2.449868 4.856648 5.819667 20 C 4.734102 4.806555 2.440365 4.676212 6.160448 21 C 4.890742 2.532265 3.596658 6.104877 5.421443 22 C 3.911260 4.560583 6.181611 4.754335 2.436683 23 C 5.066586 5.087673 2.796963 5.185885 6.520402 24 C 4.932974 5.536287 7.029426 5.321541 3.579920 25 C 5.633359 3.472238 4.210600 6.555710 6.139631 26 C 6.163794 6.680074 8.326395 6.593957 4.726973 27 C 5.207239 5.773427 7.034703 5.363789 4.112839 28 C 7.352836 7.802215 9.426205 7.666523 5.972773 29 C 6.568499 7.038821 8.302576 6.633454 5.497894 30 C 7.532609 7.964450 9.421625 7.689374 6.300909 31 C 8.906689 9.284932 10.719479 8.994742 7.711610 32 H 1.094934 2.821457 2.624948 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138170 2.571654 34 H 2.758717 1.090160 2.832787 4.230012 3.102873 35 H 2.161141 4.167660 3.546125 1.090867 2.735198 36 H 2.170873 4.236717 2.702658 1.093063 3.439532 37 H 2.163939 4.698977 4.014407 1.093096 2.718687 38 H 3.217230 2.403590 2.737856 3.769073 3.739956 39 H 3.742952 3.874244 2.127765 3.615122 4.931724 40 H 5.151446 5.082649 3.426008 5.639116 6.461141 41 H 5.616616 5.716585 3.426120 5.377874 7.018629 42 H 5.077137 2.872911 3.899648 6.379142 5.602049 43 H 4.946339 5.438192 7.182980 5.796187 3.496994 44 H 6.482404 4.455074 5.010492 7.271747 6.979127 45 H 6.352347 6.865301 8.598279 6.900649 4.858524 46 H 4.548562 5.164683 6.182643 4.602124 3.699442 47 H 8.294703 8.709961 10.413198 8.642014 6.871813 48 H 7.030920 7.466327 8.549186 6.963495 6.128557 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629998 6.807181 0.000000 19 C 1.384363 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714438 4.289743 6.801726 4.473762 4.969040 22 C 6.646060 7.284094 1.372708 7.997419 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901081 7.784277 1.469617 9.252398 9.152959 25 C 4.857983 4.332351 7.233957 5.526196 5.056881 26 C 9.115667 9.143704 2.510216 10.480815 10.508672 27 C 8.093051 7.557323 2.478433 9.395444 8.929850 28 C 10.307745 10.134312 3.778591 11.665630 11.512535 29 C 9.412010 8.723527 3.757900 10.697269 10.085673 30 C 10.446906 9.952362 4.270877 11.770306 11.326913 31 C 11.791050 11.168577 5.700055 13.099973 12.533398 32 H 2.737660 3.837112 4.307424 3.962270 4.801891 33 H 4.133946 4.488785 3.596631 5.466075 5.744832 34 H 2.891814 4.132058 4.747538 4.171614 5.127124 35 H 4.570479 3.837354 4.077922 5.591401 4.993600 36 H 3.384778 2.985133 5.339002 4.164547 3.833087 37 H 4.554603 4.616775 4.296731 5.514039 5.563910 38 H 4.020758 2.915578 4.908675 5.078329 4.234401 39 H 3.349589 1.084259 6.596231 3.866306 2.150506 40 H 2.152655 3.865446 8.640535 1.083350 3.409542 41 H 3.840761 2.165719 8.911893 3.398744 1.084071 42 H 3.636458 4.776074 7.073083 4.322433 5.333941 43 H 7.563842 8.323454 2.218187 8.904277 9.574161 44 H 5.746592 4.884027 7.942150 6.309443 5.514161 45 H 9.242911 9.538837 2.743589 10.610030 10.877461 46 H 7.324372 6.592430 2.662021 8.582360 7.954134 47 H 11.242285 11.166731 4.655877 12.608753 12.543526 48 H 9.749130 8.803104 4.626057 10.979831 10.132383 21 22 23 24 25 21 C 0.000000 22 C 6.856612 0.000000 23 C 5.027924 8.836932 0.000000 24 C 7.787369 2.539047 9.789185 0.000000 25 C 2.085868 7.650963 5.590526 7.917855 0.000000 26 C 8.848091 3.031420 11.092075 1.401956 9.051531 27 C 7.923554 3.772244 9.741353 1.401714 7.696930 28 C 9.877305 4.413749 12.193214 2.423510 9.866010 29 C 9.055571 4.954797 10.973647 2.423491 8.635037 30 C 9.976475 5.219104 12.145575 2.801503 9.681202 31 C 11.199237 6.624800 13.414717 4.230701 10.752581 32 H 4.928908 4.214641 4.827459 5.685283 6.023755 33 H 3.209965 3.808735 6.128322 4.610646 3.867729 34 H 2.647308 4.569327 5.117014 6.005587 4.132810 35 H 6.379168 4.855171 5.742107 4.875794 6.502388 36 H 6.126892 5.779573 4.328579 6.383524 6.555511 37 H 6.988800 4.638180 5.938282 5.353310 7.576503 38 H 3.680184 5.649365 5.132900 5.589713 3.148862 39 H 4.686702 7.264712 3.374555 7.403913 4.290619 40 H 4.977141 8.498059 2.161358 9.968081 6.266656 41 H 5.762194 9.422133 2.143135 9.827705 5.533412 42 H 1.081279 6.921031 5.115368 8.175710 3.145668 43 H 7.592576 1.080552 9.807615 2.948250 8.455356 44 H 3.131122 8.473477 6.180161 8.484986 1.081269 45 H 9.019555 2.736433 11.338949 2.163180 9.450101 46 H 7.299989 4.031001 8.831026 2.144392 6.966411 47 H 10.741944 5.077026 13.186276 3.407542 10.790479 48 H 9.367705 5.896307 11.124328 3.407547 8.717481 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807102 6.131723 8.072741 7.510005 8.386004 33 H 5.703818 4.896795 6.796893 6.133128 6.987101 34 H 7.040961 6.451347 8.255422 7.757261 8.577406 35 H 6.207848 4.664920 7.145783 5.849114 6.997485 36 H 7.674454 6.347023 8.729948 7.584172 8.696147 37 H 6.505765 5.547794 7.602109 6.796708 7.734592 38 H 6.919737 5.225725 7.767021 6.298181 7.501563 39 H 8.792648 6.997603 9.675243 8.071267 9.359614 40 H 11.137684 10.219842 12.371578 11.549112 12.566155 41 H 11.208176 9.474961 12.139395 10.552939 11.846585 42 H 9.168344 8.474563 10.278999 9.663457 10.509713 43 H 2.925934 4.318180 4.261151 5.319270 5.301284 44 H 9.617384 8.113404 10.319549 8.928668 10.007997 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871878 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302482 3.269919 0.000000 34 H 9.937590 2.607888 1.781051 0.000000 35 H 8.238956 3.058901 4.231622 4.727256 0.000000 36 H 9.973961 2.502295 4.707785 4.531774 1.776984 37 H 9.043447 2.480500 4.849412 4.872996 1.774874 38 H 8.666295 4.031617 2.575999 3.457049 3.462728 39 H 10.507100 4.290945 4.522608 4.588531 3.514741 40 H 13.922598 4.492898 6.144047 4.650466 6.467541 41 H 12.990135 5.778975 6.599614 6.129387 5.550864 42 H 11.779402 4.885491 3.598453 2.547989 6.810839 43 H 6.636509 5.149126 4.649644 5.350338 5.912324 44 H 10.981443 6.956384 4.760065 5.184858 7.099871 45 H 4.581506 6.841115 5.912003 7.062836 6.674311 46 H 4.600254 5.557916 4.405643 5.942640 3.805830 47 H 2.671529 8.953384 7.688224 9.097362 8.165956 48 H 2.673887 8.037982 6.622993 8.282019 6.066610 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969675 4.804739 0.000000 39 H 3.118175 4.670087 2.432360 0.000000 40 H 4.977644 6.169030 6.054525 4.949560 0.000000 41 H 4.493123 6.262732 4.787558 2.503785 4.296846 42 H 6.390153 7.160937 4.508422 5.347944 4.604146 43 H 6.817050 5.601257 6.642729 8.325667 9.336501 44 H 7.238827 8.323603 3.674285 4.678566 7.084061 45 H 7.987585 6.718141 7.449245 9.299781 11.177813 46 H 5.512021 4.933290 4.312605 5.976700 9.459286 47 H 9.717378 8.516751 8.798570 10.733992 13.276858 48 H 7.828241 7.209860 6.383611 8.044723 11.889708 41 42 43 44 45 41 H 0.000000 42 H 6.216123 0.000000 43 H 10.467255 7.585157 0.000000 44 H 5.802071 4.162224 9.279741 0.000000 45 H 11.648127 9.216787 2.267015 10.098664 0.000000 46 H 8.453407 7.915272 4.784085 7.358441 4.293677 47 H 13.191757 11.096615 4.714176 11.250867 2.456486 48 H 10.495470 10.065875 6.340634 8.890823 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757726 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741738724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 574. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2522 974. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1136. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3495 3070. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000194 -0.000000934 -0.000000501 2 9 0.000000104 -0.000000912 -0.000000200 3 9 0.000000090 0.000000130 -0.000000262 4 8 0.000000007 0.000000394 0.000000231 5 7 -0.000000060 -0.000000348 0.000000908 6 7 0.000000004 -0.000000000 -0.000000441 7 7 -0.000000202 0.000000046 0.000001153 8 7 -0.000000302 -0.000000565 0.000001678 9 7 -0.000000093 0.000001119 0.000000259 10 6 -0.000000099 0.000000029 -0.000000119 11 6 0.000000081 -0.000000247 -0.000000636 12 6 -0.000000018 -0.000000516 0.000000451 13 6 0.000000044 -0.000000028 0.000000011 14 6 0.000000112 0.000000387 -0.000000895 15 6 0.000000095 -0.000000282 -0.000000560 16 6 0.000000045 -0.000000344 -0.000000493 17 6 -0.000000002 0.000000444 0.000000028 18 6 0.000000135 -0.000000244 -0.000000367 19 6 0.000000068 -0.000000404 -0.000000289 20 6 0.000000070 0.000000543 -0.000000089 21 6 -0.000000246 -0.000000646 0.000001022 22 6 0.000000024 -0.000000796 -0.000000514 23 6 -0.000000080 0.000000047 -0.000000102 24 6 0.000000038 0.000000036 -0.000000239 25 6 -0.000000119 -0.000000021 0.000001395 26 6 0.000000029 -0.000000154 -0.000000246 27 6 0.000000034 0.000000514 -0.000000122 28 6 0.000000061 0.000000134 -0.000000207 29 6 -0.000000026 0.000000814 0.000000053 30 6 -0.000000033 0.000000613 0.000000018 31 6 -0.000000120 0.000000880 0.000000225 32 1 0.000000128 -0.000000484 -0.000000696 33 1 -0.000000034 -0.000000483 0.000000417 34 1 0.000000034 -0.000000799 0.000000215 35 1 0.000000083 0.000000615 -0.000000760 36 1 0.000000149 0.000000416 -0.000000944 37 1 0.000000200 0.000000203 -0.000001288 38 1 -0.000000149 0.000000420 0.000000499 39 1 -0.000000067 0.000000809 0.000000084 40 1 0.000000092 -0.000000718 -0.000000408 41 1 -0.000000047 0.000000884 -0.000000024 42 1 -0.000000038 -0.000001081 0.000000889 43 1 0.000000117 -0.000001072 -0.000000520 44 1 -0.000000301 0.000000302 0.000001789 45 1 0.000000096 -0.000000540 -0.000000403 46 1 -0.000000026 0.000000704 -0.000000042 47 1 0.000000012 -0.000000064 -0.000000163 48 1 -0.000000085 0.000001199 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001789 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000039 Search for a local minimum. Step number 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 20 111 DE= 4.64D-11 DEPred=-1.75D-11 R=-2.65D+00 Trust test=-2.65D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00209 0.00246 0.00339 0.00386 0.00560 Eigenvalues --- 0.00594 0.00961 0.01262 0.01504 0.01689 Eigenvalues --- 0.01821 0.01967 0.02023 0.02068 0.02081 Eigenvalues --- 0.02137 0.02144 0.02175 0.02176 0.02187 Eigenvalues --- 0.02206 0.02211 0.02220 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02452 0.02476 Eigenvalues --- 0.02518 0.02600 0.02881 0.03182 0.03913 Eigenvalues --- 0.04896 0.04946 0.05370 0.05587 0.05641 Eigenvalues --- 0.05718 0.05887 0.06099 0.06633 0.06729 Eigenvalues --- 0.07243 0.08256 0.08422 0.09426 0.12518 Eigenvalues --- 0.14701 0.14976 0.15343 0.15983 0.15991 Eigenvalues --- 0.15993 0.16000 0.16005 0.16007 0.16018 Eigenvalues --- 0.16037 0.16064 0.16195 0.16851 0.17333 Eigenvalues --- 0.17863 0.18856 0.21132 0.22043 0.22324 Eigenvalues --- 0.22715 0.23099 0.23296 0.24044 0.24220 Eigenvalues --- 0.24532 0.24816 0.24822 0.24999 0.25114 Eigenvalues --- 0.25464 0.25694 0.25867 0.26884 0.27836 Eigenvalues --- 0.28374 0.28848 0.29493 0.31282 0.31985 Eigenvalues --- 0.32346 0.33106 0.33980 0.34451 0.34513 Eigenvalues --- 0.34538 0.34612 0.34830 0.35288 0.35375 Eigenvalues --- 0.35413 0.35425 0.35475 0.35518 0.35590 Eigenvalues --- 0.35618 0.35752 0.35956 0.36017 0.36064 Eigenvalues --- 0.36417 0.41219 0.42049 0.42385 0.42535 Eigenvalues --- 0.43121 0.44392 0.45445 0.45599 0.46354 Eigenvalues --- 0.46732 0.46913 0.47547 0.47753 0.47826 Eigenvalues --- 0.49032 0.49433 0.50085 0.51806 0.52828 Eigenvalues --- 0.53712 0.54276 0.56519 0.57376 0.61978 Eigenvalues --- 0.64134 0.67012 1.26873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-3.47711100D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09276230D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55473 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.276091D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726688 2.571944 2 9 0 -3.562990 -1.071736 1.753725 3 9 0 -7.004176 -1.083846 -1.411527 4 8 0 -0.860875 0.258454 -1.269390 5 7 0 -2.103466 2.031835 0.710603 6 7 0 1.541901 -1.033024 0.241346 7 7 0 -1.798980 2.729513 -0.403060 8 7 0 -3.482933 3.731102 0.711429 9 7 0 8.620924 0.986159 -1.665617 10 6 0 -1.547675 -0.221116 -0.144928 11 6 0 -0.889163 -1.576752 0.259136 12 6 0 -1.407290 0.798726 1.007994 13 6 0 -3.027263 -0.455951 -0.471873 14 6 0 -0.801472 -2.524450 -0.938168 15 6 0 0.471845 -1.400745 0.874603 16 6 0 -3.961824 -0.867186 0.477986 17 6 0 -3.505978 -0.269870 -1.770083 18 6 0 2.641018 -0.979566 1.066900 19 6 0 -5.299322 -1.084680 0.194690 20 6 0 -4.839750 -0.476107 -2.105846 21 6 0 -3.110454 2.639860 1.357026 22 6 0 2.392181 -1.322846 2.372490 23 6 0 -5.716747 -0.880308 -1.111877 24 6 0 3.933583 -0.568409 0.501216 25 6 0 -2.655887 3.736683 -0.357965 26 6 0 5.117458 -0.612704 1.250854 27 6 0 3.990437 -0.117262 -0.824694 28 6 0 6.322813 -0.213591 0.698909 29 6 0 5.191558 0.283466 -1.386936 30 6 0 6.367434 0.238906 -0.627071 31 6 0 7.609998 0.650968 -1.200528 32 1 0 -1.538704 -2.019638 1.021257 33 1 0 -0.345909 1.022485 1.144185 34 1 0 -1.815384 0.405587 1.939310 35 1 0 -0.137764 -2.106959 -1.696576 36 1 0 -1.789388 -2.680569 -1.379116 37 1 0 -0.406940 -3.493530 -0.621802 38 1 0 -1.036875 1.216824 -1.329790 39 1 0 -2.794830 0.038125 -2.528388 40 1 0 -5.988625 -1.401974 0.967886 41 1 0 -5.200497 -0.328858 -3.117473 42 1 0 -3.527731 2.261405 2.279964 43 1 0 3.074638 -1.355107 3.209630 44 1 0 -2.674852 4.499375 -1.124180 45 1 0 5.104027 -0.969935 2.275529 46 1 0 3.073676 -0.085985 -1.403054 47 1 0 7.234563 -0.252400 1.285441 48 1 0 5.227048 0.633136 -2.413336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732541 4.675546 0.000000 4 O 4.610878 4.267324 6.289843 0.000000 5 N 5.067321 3.584755 6.182868 2.934158 0.000000 6 N 2.560374 5.324349 8.704597 3.118264 4.785630 7 N 5.929250 4.713061 6.530909 2.781493 1.348967 8 N 7.147320 4.915287 6.331652 4.781017 2.188708 9 N 9.349954 12.820866 15.763669 9.517934 11.034147 10 C 3.857809 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358259 2.388550 3.834090 12 C 3.665451 2.949879 6.381481 2.403527 1.446949 13 C 5.007362 2.370544 4.134373 2.416536 2.905293 14 C 3.915889 4.121000 6.385370 2.803175 5.017306 15 C 1.749068 4.142583 7.824175 3.020892 4.294383 16 C 5.218505 1.352190 3.587912 3.733132 3.451365 17 C 6.245468 3.614341 3.609503 2.743427 3.663152 18 C 2.536987 6.242591 9.959079 4.387960 5.630773 19 C 6.522255 2.333582 2.342320 4.862854 4.493587 20 C 7.387960 4.108671 2.352906 4.131669 4.659335 21 C 5.947319 3.760067 6.057388 4.198781 1.342230 22 C 1.712244 5.992494 10.132494 5.132852 5.850350 23 C 7.481949 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617133 11.115702 5.177409 6.576554 25 C 7.068696 5.329443 6.576861 4.018811 2.086508 26 C 4.705984 8.707110 12.419512 6.546068 7.708904 27 C 4.969022 8.038254 11.052610 4.886118 6.641642 28 C 6.079708 9.978886 13.521093 7.463404 8.720336 29 C 6.287104 9.399066 12.272167 6.053626 7.789341 30 C 6.764804 10.295596 13.459755 7.256818 8.761285 31 C 8.190138 11.684647 14.718294 8.480241 9.995528 32 H 2.772008 2.352182 6.055208 3.300943 4.102425 33 H 3.282707 3.886761 7.436452 2.583462 2.072628 34 H 3.387925 2.295878 6.353746 3.350894 2.058493 35 H 4.374444 4.970758 6.948066 2.510091 5.175723 36 H 4.787461 3.943184 5.453860 3.084158 5.164525 37 H 3.825933 4.633451 7.067798 3.834425 5.931539 38 H 5.200570 4.596393 6.395971 0.976267 2.442347 39 H 6.451718 4.489805 4.497198 2.318146 3.865737 40 H 6.925031 2.571051 2.606561 5.835773 5.191502 41 H 8.343605 5.192482 2.594902 4.753175 5.460645 42 H 5.848565 3.374611 6.074823 4.870508 2.131696 43 H 2.448292 6.801329 11.091041 6.176849 6.673026 44 H 8.005500 6.333119 7.070924 4.614868 3.127565 45 H 4.438826 8.683308 12.657644 7.046662 7.962887 46 H 4.892590 7.415004 10.127137 3.951859 5.979590 47 H 6.782687 10.838716 14.515738 8.504366 9.630522 48 H 7.110080 9.876019 12.391711 6.205788 8.090228 6 7 8 9 10 6 N 0.000000 7 N 5.072813 0.000000 8 N 6.940233 2.254099 0.000000 9 N 7.604353 10.639913 12.636789 0.000000 10 C 3.217744 2.972541 4.483147 10.352315 0.000000 11 C 2.491190 4.450864 5.924992 10.035683 1.560337 12 C 3.555387 2.423311 3.604869 10.380193 1.545644 13 C 4.660360 3.414762 4.374844 11.797669 1.533370 14 C 3.017781 5.374523 7.003095 10.081424 2.547822 15 C 1.296631 4.883452 6.480954 8.863268 2.551358 16 C 5.511305 4.288400 4.629048 12.897886 2.575566 17 C 5.487197 3.711993 4.708101 12.192222 2.545281 18 C 1.375665 5.969224 7.734309 6.862216 4.425937 19 C 6.841577 5.211311 5.172818 14.195857 3.864704 20 C 6.822385 4.735162 5.242003 13.547021 3.840310 21 C 6.031519 2.196793 1.321494 12.226869 3.589335 22 C 2.312736 6.456867 7.925812 7.773999 4.803505 23 C 7.385289 5.374209 5.438701 14.469248 4.330206 24 C 2.450213 6.675049 8.575237 5.392867 5.530126 25 C 6.382061 1.323146 1.351902 11.680831 4.115543 26 C 3.739035 7.857669 9.650200 4.830780 6.820964 27 C 2.823188 6.465235 8.545224 4.833849 5.580641 28 C 4.872162 8.708601 10.569458 3.508803 7.915599 29 C 4.207665 7.471197 9.567452 3.511694 6.871277 30 C 5.065346 8.540705 10.536449 2.591367 7.943112 31 C 6.460389 9.668773 11.670301 1.162167 9.259470 32 H 3.327430 4.964963 6.078408 10.930332 2.143537 33 H 2.933268 2.723845 4.167111 9.396829 2.156988 34 H 4.027908 3.299636 3.917584 11.056631 2.192823 35 H 2.780316 5.274873 7.146440 9.288863 2.819905 36 H 4.054354 5.497432 6.953273 11.040905 2.762346 37 H 3.255318 6.380587 7.964581 10.132102 3.498197 38 H 3.765683 1.930767 4.058494 9.666389 1.931965 39 H 5.256046 3.571037 4.960643 11.487497 2.702496 40 H 7.574484 6.041672 5.717756 15.035872 4.728088 41 H 7.565544 5.319022 5.838989 13.959544 4.710706 42 H 6.380469 3.225883 2.149958 12.836810 3.995452 43 H 3.356148 7.313536 8.666735 7.746667 5.822781 44 H 7.088942 2.102279 2.147719 11.841892 4.951010 45 H 4.102514 8.277214 9.913730 5.632717 7.117898 46 H 2.438702 5.715750 7.875933 5.656006 4.791453 47 H 5.840027 9.661664 11.448254 3.487803 8.898013 48 H 4.837741 7.602702 9.758347 3.493152 7.195297 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074128 0.000000 15 C 1.504035 2.895965 3.866445 2.483986 0.000000 16 C 3.161111 3.095450 1.394543 3.839250 4.483236 17 C 3.559970 3.641991 1.396117 3.617950 4.908800 18 C 3.670325 4.422057 5.896728 4.272903 2.218035 19 C 4.437994 4.399613 2.449869 4.856640 5.819669 20 C 4.734099 4.806556 2.440365 4.676202 6.160444 21 C 4.890737 2.532265 3.596643 6.104868 5.421447 22 C 3.911260 4.560580 6.181609 4.754338 2.436683 23 C 5.066584 5.087674 2.796964 5.185875 6.520401 24 C 4.932974 5.536316 7.029433 5.321529 3.579920 25 C 5.633357 3.472238 4.210591 6.555706 6.139634 26 C 6.163797 6.680078 8.326395 6.593962 4.726975 27 C 5.207235 5.773494 7.034722 5.363751 4.112837 28 C 7.352837 7.802231 9.426209 7.666521 5.972775 29 C 6.568495 7.038890 8.302596 6.633415 5.497892 30 C 7.532608 7.964494 9.421638 7.689352 6.300909 31 C 8.906688 9.284981 10.719493 8.994717 7.711610 32 H 1.094934 2.821457 2.624951 2.153531 2.108754 33 H 2.799012 1.093227 3.462236 4.138173 2.571661 34 H 2.758720 1.090160 2.832791 4.230014 3.102878 35 H 2.161141 4.167661 3.546115 1.090867 2.735201 36 H 2.170873 4.236719 2.702656 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718684 38 H 3.217230 2.403591 2.737854 3.769074 3.739954 39 H 3.742951 3.874246 2.127766 3.615116 4.931720 40 H 5.151445 5.082649 3.426008 5.639109 6.461143 41 H 5.616612 5.716586 3.426120 5.377864 7.018624 42 H 5.077128 2.872910 3.899628 6.379128 5.602052 43 H 4.946338 5.438187 7.182977 5.796191 3.496994 44 H 6.482404 4.455074 5.010484 7.271745 6.979130 45 H 6.352354 6.865279 8.598272 6.900673 4.858529 46 H 4.548555 5.164776 6.182672 4.602065 3.699438 47 H 8.294705 8.709963 10.413197 8.642020 6.871815 48 H 7.030914 7.466415 8.549213 6.963442 6.128554 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630005 6.807180 0.000000 19 C 1.384364 2.782145 7.988792 0.000000 20 C 2.756789 1.390762 8.141356 2.423641 0.000000 21 C 3.714419 4.289729 6.801753 4.473742 4.969024 22 C 6.646062 7.284089 1.372708 7.997422 8.548291 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901091 7.784278 1.469616 9.252406 9.152959 25 C 4.857972 4.332343 7.233979 5.526184 5.056871 26 C 9.115670 9.143700 2.510216 10.480818 10.508667 27 C 8.093072 7.557333 2.478432 9.395460 8.929856 28 C 10.307752 10.134309 3.778592 11.665636 11.512532 29 C 9.412031 8.723538 3.757900 10.697286 10.085679 30 C 10.446921 9.952366 4.270877 11.770317 11.326915 31 C 11.791066 11.168583 5.700055 13.099986 12.533400 32 H 2.737663 3.837113 4.307425 3.962273 4.801892 33 H 4.133947 4.488783 3.596653 5.466076 5.744831 34 H 2.891820 4.132063 4.747554 4.171621 5.127130 35 H 4.570469 3.837338 4.077922 5.591388 4.993581 36 H 3.384769 2.985130 5.338998 4.164536 3.833079 37 H 4.554604 4.616770 4.296717 5.514038 5.563904 38 H 4.020756 2.915576 4.908681 5.078328 4.234399 39 H 3.349589 1.084259 6.596228 3.866306 2.150505 40 H 2.152655 3.865446 8.640542 1.083350 3.409542 41 H 3.840760 2.165719 8.911889 3.398743 1.084071 42 H 3.636432 4.776055 7.073110 4.322405 5.333919 43 H 7.563844 8.323448 2.218187 8.904280 9.574156 44 H 5.746582 4.884020 7.942172 6.309432 5.514152 45 H 9.242909 9.538829 2.743591 10.610030 10.877454 46 H 7.324400 6.592447 2.662020 8.582381 7.954144 47 H 11.242287 11.166725 4.655877 12.608755 12.543520 48 H 9.749157 8.803120 4.626057 10.979852 10.132393 21 22 23 24 25 21 C 0.000000 22 C 6.856617 0.000000 23 C 5.027905 8.836932 0.000000 24 C 7.787416 2.539048 9.789188 0.000000 25 C 2.085868 7.650962 5.590514 7.917899 0.000000 26 C 8.848106 3.031420 11.092074 1.401956 9.051539 27 C 7.923653 3.772246 9.741362 1.401714 7.697036 28 C 9.877339 4.413750 12.193214 2.423510 9.866039 29 C 9.055679 4.954800 10.973657 2.423491 8.635154 30 C 9.976552 5.219107 12.145580 2.801503 9.681281 31 C 11.199324 6.624803 13.414723 4.230702 10.752671 32 H 4.928901 4.214642 4.827461 5.685282 6.023752 33 H 3.209971 3.808733 6.128323 4.610683 3.867729 34 H 2.647307 4.569325 5.117021 6.005614 4.132810 35 H 6.379158 4.855178 5.742090 4.875786 6.502382 36 H 6.126879 5.779575 4.328568 6.383515 6.555508 37 H 6.988793 4.638182 5.938279 5.353283 7.576500 38 H 3.680182 5.649356 5.132899 5.589730 3.148862 39 H 4.686692 7.264704 3.374555 7.403912 4.290614 40 H 4.977120 8.498063 2.161358 9.968090 6.266643 41 H 5.762179 9.422127 2.143135 9.827701 5.533403 42 H 1.081279 6.921038 5.115343 8.175756 3.145668 43 H 7.592580 1.080552 9.807615 2.948252 8.455353 44 H 3.131122 8.473475 6.180151 8.485031 1.081269 45 H 9.019532 2.736432 11.338946 2.163181 9.450069 46 H 7.300118 4.031004 8.831040 2.144392 6.966555 47 H 10.741958 5.077026 13.186274 3.407542 10.790485 48 H 9.367844 5.896310 11.124341 3.407547 8.717639 26 27 28 29 30 26 C 0.000000 27 C 2.413200 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424367 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807105 6.131719 8.072742 7.510001 8.386002 33 H 5.703823 4.896877 6.796912 6.133210 6.987154 34 H 7.040965 6.451407 8.255437 7.757323 8.577448 35 H 6.207859 4.664882 7.145786 5.849075 6.997466 36 H 7.674460 6.346992 8.729948 7.584139 8.696129 37 H 6.505765 5.547727 7.602096 6.796639 7.734550 38 H 6.919733 5.225780 7.767028 6.298238 7.501596 39 H 8.792642 6.997612 9.675238 8.071276 9.359616 40 H 11.137688 10.219859 12.371585 11.549129 12.566168 41 H 11.208169 9.474961 12.139389 10.552939 11.846582 42 H 9.168362 8.474657 10.279035 9.663561 10.509788 43 H 2.925933 4.318185 4.261153 5.319276 5.301288 44 H 9.617392 8.113514 10.319578 8.928793 10.008080 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872374 1.084810 3.406262 2.156616 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302539 3.269921 0.000000 34 H 9.937636 2.607890 1.781051 0.000000 35 H 8.238935 3.058901 4.231627 4.727258 0.000000 36 H 9.973940 2.502292 4.707790 4.531775 1.776983 37 H 9.043400 2.480503 4.849415 4.873000 1.774873 38 H 8.666332 4.031618 2.575996 3.457050 3.462726 39 H 10.507104 4.290947 4.522607 4.588536 3.514725 40 H 13.922612 4.492901 6.144048 4.650471 6.467529 41 H 12.990132 5.778976 6.599613 6.129393 5.550843 42 H 11.779488 4.885478 3.598459 2.547987 6.810826 43 H 6.636514 5.149126 4.649640 5.350334 5.912332 44 H 10.981539 6.956383 4.760065 5.184858 7.099866 45 H 4.581505 6.841122 5.911977 7.062815 6.674341 46 H 4.600254 5.557908 4.405756 5.942722 3.805764 47 H 2.671529 8.953387 7.688227 9.097364 8.165968 48 H 2.673887 8.037975 6.623096 8.282099 6.066554 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969683 4.804738 0.000000 39 H 3.118178 4.670083 2.432360 0.000000 40 H 4.977631 6.169029 6.054523 4.949560 0.000000 41 H 4.493116 6.262724 4.787557 2.503784 4.296846 42 H 6.390133 7.160926 4.508418 5.347931 4.604117 43 H 6.817052 5.601260 6.642718 8.325659 9.336506 44 H 7.238828 8.323601 3.674287 4.678562 7.084049 45 H 7.987608 6.718171 7.449223 9.299771 11.177814 46 H 5.511971 4.933194 4.312691 5.976716 9.459306 47 H 9.717385 8.516752 8.798564 10.733984 13.276862 48 H 7.828194 7.209770 6.383690 8.044737 11.889729 41 42 43 44 45 41 H 0.000000 42 H 6.216103 0.000000 43 H 10.467249 7.585164 0.000000 44 H 5.802063 4.162224 9.279736 0.000000 45 H 11.648119 9.216769 2.267007 10.098630 0.000000 46 H 8.453411 7.915392 4.784091 7.358591 4.293677 47 H 13.191748 11.096633 4.714175 11.250873 2.456484 48 H 10.495472 10.066006 6.340641 8.890993 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757735 0.0628112 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1736331114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 38. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3130 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2255 2153. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000050 -0.000000971 -0.000000923 2 9 0.000000019 -0.000000836 -0.000000501 3 9 0.000000113 0.000000128 -0.000000184 4 8 0.000000030 0.000000349 -0.000000043 5 7 -0.000000113 -0.000000584 0.000000831 6 7 0.000000269 0.000000179 -0.000000366 7 7 -0.000000018 0.000000075 0.000000918 8 7 -0.000000088 -0.000000422 0.000001295 9 7 -0.000000009 0.000001147 0.000000293 10 6 0.000000162 -0.000000057 0.000000118 11 6 0.000000002 0.000000026 -0.000000374 12 6 -0.000000058 -0.000000282 0.000000354 13 6 -0.000000056 0.000000031 -0.000000502 14 6 0.000000214 0.000000008 -0.000001108 15 6 0.000000119 -0.000000522 -0.000000139 16 6 -0.000000239 -0.000000614 0.000000329 17 6 -0.000000050 0.000000482 -0.000000071 18 6 -0.000000255 -0.000000457 -0.000000521 19 6 0.000000428 -0.000000346 -0.000000019 20 6 -0.000000179 0.000000466 0.000000056 21 6 -0.000000032 -0.000000799 0.000001234 22 6 0.000000344 -0.000000670 -0.000000406 23 6 -0.000000034 0.000000184 -0.000000701 24 6 0.000000124 0.000000067 -0.000000130 25 6 -0.000000527 0.000000058 0.000001805 26 6 0.000000230 -0.000000233 -0.000000217 27 6 -0.000000073 0.000000713 -0.000000389 28 6 -0.000000137 -0.000000042 0.000000237 29 6 -0.000000178 0.000000787 0.000000103 30 6 0.000000116 0.000000677 -0.000000159 31 6 -0.000000209 0.000000907 0.000000116 32 1 0.000000170 -0.000000376 -0.000000742 33 1 -0.000000056 -0.000000457 0.000000469 34 1 -0.000000037 -0.000000932 0.000000174 35 1 0.000000102 0.000000693 -0.000000751 36 1 0.000000137 0.000000456 -0.000000923 37 1 0.000000115 0.000000267 -0.000001247 38 1 -0.000000135 0.000000491 0.000000591 39 1 0.000000018 0.000000791 0.000000157 40 1 0.000000025 -0.000000748 -0.000000397 41 1 -0.000000052 0.000000882 -0.000000016 42 1 -0.000000174 -0.000001002 0.000001012 43 1 0.000000164 -0.000001002 -0.000000535 44 1 -0.000000225 0.000000202 0.000001775 45 1 0.000000068 -0.000000588 -0.000000455 46 1 0.000000037 0.000000694 -0.000000008 47 1 0.000000086 -0.000000074 -0.000000161 48 1 -0.000000106 0.000001254 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001805 RMS 0.000000529 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 0.000000075 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 20 112 DE= -2.68D-11 DEPred=-2.28D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00134 0.00305 0.00365 0.00377 0.00558 Eigenvalues --- 0.00618 0.00960 0.01307 0.01505 0.01692 Eigenvalues --- 0.01822 0.01981 0.02020 0.02068 0.02081 Eigenvalues --- 0.02137 0.02144 0.02173 0.02177 0.02188 Eigenvalues --- 0.02206 0.02211 0.02220 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02450 0.02490 Eigenvalues --- 0.02518 0.02602 0.02884 0.03186 0.03911 Eigenvalues --- 0.04879 0.04949 0.05320 0.05580 0.05640 Eigenvalues --- 0.05720 0.05877 0.06105 0.06628 0.06751 Eigenvalues --- 0.07273 0.08291 0.08429 0.09433 0.12487 Eigenvalues --- 0.14744 0.15148 0.15459 0.15983 0.15993 Eigenvalues --- 0.15996 0.16000 0.16005 0.16007 0.16019 Eigenvalues --- 0.16047 0.16075 0.16205 0.16874 0.17394 Eigenvalues --- 0.17854 0.18863 0.21139 0.22044 0.22356 Eigenvalues --- 0.22722 0.23208 0.23298 0.24030 0.24242 Eigenvalues --- 0.24569 0.24817 0.24864 0.24999 0.25114 Eigenvalues --- 0.25642 0.25723 0.25866 0.26921 0.27865 Eigenvalues --- 0.28416 0.28885 0.29490 0.31363 0.31932 Eigenvalues --- 0.32463 0.33165 0.34150 0.34464 0.34511 Eigenvalues --- 0.34554 0.34700 0.34860 0.35330 0.35376 Eigenvalues --- 0.35412 0.35425 0.35486 0.35527 0.35575 Eigenvalues --- 0.35627 0.35756 0.35956 0.36018 0.36075 Eigenvalues --- 0.36501 0.41358 0.42058 0.42493 0.42593 Eigenvalues --- 0.43124 0.44779 0.45461 0.45600 0.46444 Eigenvalues --- 0.46750 0.47327 0.47612 0.47747 0.47849 Eigenvalues --- 0.49107 0.49492 0.50276 0.51807 0.52791 Eigenvalues --- 0.53701 0.54291 0.56496 0.57371 0.61920 Eigenvalues --- 0.64171 0.67041 1.26878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-6.10436877D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57277 0.42723 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 -0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 -0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 -0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 -0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 -0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 -0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55473 -0.00000 -0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 -0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 -0.00000 0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 -0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 -0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 -0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 -0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 -0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 0.00000 2.04195 R40 2.64931 0.00000 -0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 -0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 -0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 -0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 -0.00000 0.00000 -0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 -0.00000 0.00000 2.27579 A6 1.95767 -0.00000 -0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 -0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 -0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 -0.00000 0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 -0.00000 -0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 -0.00000 -0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 -0.00000 0.00000 0.00000 1.90525 A20 1.87477 -0.00000 -0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 -0.00000 0.00000 1.89247 A25 1.94474 -0.00000 -0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 -0.00000 -0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 -0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 -0.00000 -0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 -0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 -0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 -0.00000 -0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 -0.00000 -0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 -0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 -0.00000 -0.00000 -0.00000 2.05251 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 -0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 -0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 -0.00000 -0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92864 -0.00000 -0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 -0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 -0.00000 -0.00000 -0.00000 1.92268 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 0.00000 -0.00000 0.00000 -0.00000 2.25213 A60 2.06965 -0.00000 -0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 -0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 -0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 -0.00000 -0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 -0.00000 0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 -0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 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0.00000 -0.00000 -0.00264 D99 -0.00135 -0.00000 -0.00000 0.00000 0.00000 -0.00135 D100 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D101 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D102 0.01473 0.00000 0.00000 -0.00000 0.00000 0.01473 D103 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D104 -3.12773 0.00000 0.00000 -0.00000 0.00000 -3.12773 D105 3.13649 -0.00000 -0.00000 0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 -0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 -0.00000 0.00000 -0.00000 -0.00426 D108 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 -0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 0.00000 -0.00000 0.00000 -0.00000 3.13048 D112 -0.00704 -0.00000 -0.00000 0.00000 -0.00000 -0.00704 D113 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 0.00000 0.00000 -0.00000 0.00000 -3.13964 D115 3.14036 -0.00000 0.00000 -0.00000 0.00000 3.14037 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00106 -0.00000 -0.00000 0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D119 3.13648 -0.00000 -0.00000 0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 -0.00000 0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.746106D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726718 2.571939 2 9 0 -3.562987 -1.071726 1.753730 3 9 0 -7.004186 -1.083832 -1.411507 4 8 0 -0.860875 0.258432 -1.269403 5 7 0 -2.103447 2.031833 0.710585 6 7 0 1.541895 -1.033029 0.241347 7 7 0 -1.798964 2.729501 -0.403085 8 7 0 -3.482895 3.731117 0.711413 9 7 0 8.620909 0.986210 -1.665596 10 6 0 -1.547673 -0.221127 -0.144935 11 6 0 -0.889167 -1.576763 0.259136 12 6 0 -1.407279 0.798720 1.007981 13 6 0 -3.027265 -0.455957 -0.471873 14 6 0 -0.801481 -2.524469 -0.938162 15 6 0 0.471841 -1.400760 0.874603 16 6 0 -3.961824 -0.867180 0.477993 17 6 0 -3.505984 -0.269879 -1.770082 18 6 0 2.641013 -0.979577 1.066899 19 6 0 -5.299324 -1.084668 0.194703 20 6 0 -4.839758 -0.476110 -2.105839 21 6 0 -3.110421 2.639874 1.357014 22 6 0 2.392180 -1.322869 2.372487 23 6 0 -5.716754 -0.880300 -1.111864 24 6 0 3.933576 -0.568408 0.501218 25 6 0 -2.655859 3.736681 -0.357989 26 6 0 5.117455 -0.612725 1.250849 27 6 0 3.990424 -0.117228 -0.824681 28 6 0 6.322808 -0.213599 0.698909 29 6 0 5.191542 0.283513 -1.386919 30 6 0 6.367423 0.238932 -0.627060 31 6 0 7.609983 0.651009 -1.200512 32 1 0 -1.538710 -2.019642 1.021260 33 1 0 -0.345896 1.022472 1.144169 34 1 0 -1.815374 0.405589 1.939299 35 1 0 -0.137767 -2.106988 -1.696571 36 1 0 -1.789397 -2.680581 -1.379113 37 1 0 -0.406959 -3.493551 -0.621790 38 1 0 -1.036871 1.216803 -1.329808 39 1 0 -2.794837 0.038107 -2.528391 40 1 0 -5.988627 -1.401954 0.967903 41 1 0 -5.200510 -0.328864 -3.117465 42 1 0 -3.527695 2.261431 2.279959 43 1 0 3.074638 -1.355134 3.209626 44 1 0 -2.674822 4.499367 -1.124209 45 1 0 5.104029 -0.969984 2.275514 46 1 0 3.073659 -0.085935 -1.403035 47 1 0 7.234561 -0.252424 1.285435 48 1 0 5.227028 0.633209 -2.413310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732540 4.675546 0.000000 4 O 4.610889 4.267325 6.289843 0.000000 5 N 5.067336 3.584758 6.182870 2.934159 0.000000 6 N 2.560374 5.324342 8.704597 3.118260 4.785612 7 N 5.929266 4.713062 6.530908 2.781492 1.348967 8 N 7.147333 4.915297 6.331667 4.781021 2.188708 9 N 9.349953 12.820850 15.763667 9.517923 11.034100 10 C 3.857817 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104542 6.358261 2.388551 3.834090 12 C 3.665465 2.949880 6.381480 2.403528 1.446949 13 C 5.007366 2.370545 4.134372 2.416537 2.905296 14 C 3.915881 4.121003 6.385377 2.803175 5.017307 15 C 1.749067 4.142580 7.824175 3.020896 4.294381 16 C 5.218507 1.352190 3.587912 3.733132 3.451368 17 C 6.245473 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242583 9.959078 4.387961 5.630759 19 C 6.522255 2.333582 2.342320 4.862854 4.493589 20 C 7.387963 4.108671 2.352906 4.131669 4.659337 21 C 5.947332 3.760077 6.057400 4.198785 1.342230 22 C 1.712244 5.992490 10.132494 5.132860 5.850351 23 C 7.481950 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617123 11.115701 5.177405 6.576529 25 C 7.068711 5.329448 6.576867 4.018813 2.086508 26 C 4.705983 8.707103 12.419511 6.546069 7.708891 27 C 4.969022 8.038239 11.052607 4.886103 6.641594 28 C 6.079707 9.978876 13.521092 7.463402 8.720314 29 C 6.287104 9.399049 12.272164 6.053610 7.789289 30 C 6.764803 10.295582 13.459754 7.256809 8.761245 31 C 8.190137 11.684632 14.718292 8.480230 9.995484 32 H 2.772006 2.352180 6.055206 3.300942 4.102425 33 H 3.282722 3.886760 7.436452 2.583465 2.072628 34 H 3.387938 2.295875 6.353742 3.350894 2.058493 35 H 4.374434 4.970762 6.948080 2.510093 5.175725 36 H 4.787455 3.943189 5.453868 3.084151 5.164524 37 H 3.825920 4.633448 7.067801 3.834426 5.931539 38 H 5.200582 4.596394 6.395971 0.976267 2.442347 39 H 6.451723 4.489805 4.497199 2.318145 3.865737 40 H 6.925030 2.571052 2.606560 5.835774 5.191505 41 H 8.343609 5.192482 2.594902 4.753175 5.460646 42 H 5.848576 3.374626 6.074841 4.870514 2.131697 43 H 2.448293 6.801325 11.091040 6.176857 6.673029 44 H 8.005515 6.333124 7.070929 4.614869 3.127565 45 H 4.438825 8.683304 12.657644 7.046668 7.962890 46 H 4.892589 7.414986 10.127133 3.951836 5.979529 47 H 6.782687 10.838708 14.515738 8.504367 9.630507 48 H 7.110079 9.876000 12.391708 6.205767 8.090162 6 7 8 9 10 6 N 0.000000 7 N 5.072796 0.000000 8 N 6.940213 2.254099 0.000000 9 N 7.604353 10.639865 12.636722 0.000000 10 C 3.217737 2.972540 4.483151 10.352301 0.000000 11 C 2.491190 4.450862 5.924995 10.035685 1.560337 12 C 3.555371 2.423311 3.604869 10.380159 1.545644 13 C 4.660356 3.414761 4.374854 11.797660 1.533370 14 C 3.017789 5.374522 7.003102 10.081441 2.547822 15 C 1.296632 4.883451 6.480951 8.863269 2.551359 16 C 5.511300 4.288400 4.629060 12.897875 2.575567 17 C 5.487196 3.711991 4.708112 12.192219 2.545282 18 C 1.375665 5.969213 7.734291 6.862215 4.425933 19 C 6.841573 5.211310 5.172832 14.195849 3.864704 20 C 6.822386 4.735160 5.242017 13.547020 3.840310 21 C 6.031499 2.196793 1.321494 12.226810 3.589340 22 C 2.312736 6.456871 7.925808 7.773997 4.803508 23 C 7.385289 5.374208 5.438716 14.469245 4.330207 24 C 2.450213 6.675026 8.575204 5.392867 5.530119 25 C 6.382043 1.323146 1.351902 11.680771 4.115545 26 C 3.739035 7.857660 9.650180 4.830780 6.820961 27 C 2.823190 6.465185 8.545164 4.833850 5.580625 28 C 4.872161 8.708582 10.569425 3.508802 7.915593 29 C 4.207666 7.471142 9.567383 3.511694 6.871260 30 C 5.065346 8.540665 10.536394 2.591367 7.943100 31 C 6.460390 9.668728 11.670238 1.162168 9.259457 32 H 3.327431 4.964962 6.078411 10.930334 2.143536 33 H 2.933246 2.723847 4.167108 9.396791 2.156988 34 H 4.027893 3.299636 3.917584 11.056599 2.192822 35 H 2.780320 5.274874 7.146448 9.288877 2.819908 36 H 4.054359 5.497428 6.953280 11.040919 2.762343 37 H 3.255335 6.380586 7.964586 10.132136 3.498196 38 H 3.765675 1.930765 4.058496 9.666366 1.931964 39 H 5.256046 3.571035 4.960652 11.487495 2.702495 40 H 7.574480 6.041672 5.717770 15.035863 4.728089 41 H 7.565546 5.319020 5.839003 13.959547 4.710706 42 H 6.380450 3.225883 2.149958 12.836750 3.995459 43 H 3.356149 7.313543 8.666733 7.746664 5.822784 44 H 7.088925 2.102278 2.147719 11.841828 4.951011 45 H 4.102512 8.277221 9.913728 5.632716 7.117900 46 H 2.438705 5.715683 7.875860 5.656006 4.791431 47 H 5.840026 9.661653 11.448229 3.487802 8.898010 48 H 4.837743 7.602631 9.758262 3.493153 7.195276 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074132 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839254 4.483235 17 C 3.559972 3.641991 1.396117 3.617955 4.908802 18 C 3.670325 4.422045 5.896726 4.272907 2.218035 19 C 4.437994 4.399613 2.449868 4.856645 5.819668 20 C 4.734101 4.806556 2.440365 4.676209 6.160447 21 C 4.890740 2.532265 3.596653 6.104874 5.421444 22 C 3.911260 4.560582 6.181610 4.754336 2.436683 23 C 5.066586 5.087674 2.796963 5.185882 6.520401 24 C 4.932974 5.536296 7.029428 5.321537 3.579920 25 C 5.633358 3.472238 4.210596 6.555709 6.139632 26 C 6.163796 6.680069 8.326393 6.593963 4.726975 27 C 5.207237 5.773457 7.034712 5.363771 4.112838 28 C 7.352837 7.802215 9.426205 7.666526 5.972774 29 C 6.568497 7.038851 8.302585 6.633436 5.497893 30 C 7.532609 7.964465 9.421630 7.689366 6.300909 31 C 8.906689 9.284949 10.719484 8.994733 7.711610 32 H 1.094934 2.821456 2.624949 2.153531 2.108753 33 H 2.799009 1.093227 3.462237 4.138171 2.571656 34 H 2.758718 1.090160 2.832789 4.230012 3.102874 35 H 2.161141 4.167661 3.546123 1.090867 2.735199 36 H 2.170873 4.236717 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769073 3.739956 39 H 3.742951 3.874245 2.127765 3.615120 4.931722 40 H 5.151446 5.082649 3.426008 5.639114 6.461142 41 H 5.616614 5.716586 3.426120 5.377871 7.018627 42 H 5.077134 2.872910 3.899642 6.379137 5.602049 43 H 4.946339 5.438190 7.182979 5.796188 3.496994 44 H 6.482404 4.455074 5.010488 7.271747 6.979128 45 H 6.352351 6.865281 8.598273 6.900666 4.858527 46 H 4.548558 5.164728 6.182658 4.602094 3.699440 47 H 8.294704 8.709953 10.413195 8.642022 6.871814 48 H 7.030916 7.466368 8.549199 6.963470 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630000 6.807180 0.000000 19 C 1.384363 2.782145 7.988788 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714431 4.289740 6.801734 4.473754 4.969036 22 C 6.646061 7.284092 1.372708 7.997419 8.548294 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901085 7.784277 1.469617 9.252401 9.152959 25 C 4.857977 4.332348 7.233965 5.526190 5.056877 26 C 9.115666 9.143701 2.510216 10.480814 10.508669 27 C 8.093061 7.557328 2.478433 9.395451 8.929854 28 C 10.307746 10.134310 3.778591 11.665631 11.512533 29 C 9.412019 8.723532 3.757901 10.697277 10.085676 30 C 10.446911 9.952363 4.270877 11.770310 11.326914 31 C 11.791056 11.168579 5.700055 13.099978 12.533399 32 H 2.737661 3.837112 4.307424 3.962271 4.801891 33 H 4.133946 4.488784 3.596637 5.466075 5.744832 34 H 2.891816 4.132061 4.747542 4.171617 5.127127 35 H 4.570477 3.837350 4.077921 5.591397 4.993594 36 H 3.384775 2.985132 5.339001 4.164544 3.833083 37 H 4.554603 4.616773 4.296728 5.514038 5.563907 38 H 4.020756 2.915576 4.908678 5.078328 4.234399 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640538 1.083350 3.409542 41 H 3.840761 2.165719 8.911891 3.398744 1.084071 42 H 3.636449 4.776069 7.073090 4.322423 5.333935 43 H 7.563843 8.323452 2.218187 8.904278 9.574159 44 H 5.746586 4.884024 7.942158 6.309436 5.514156 45 H 9.242907 9.538832 2.743590 10.610027 10.877457 46 H 7.324386 6.592440 2.662020 8.582371 7.954141 47 H 11.242283 11.166727 4.655877 12.608751 12.543523 48 H 9.749143 8.803113 4.626057 10.979841 10.132389 21 22 23 24 25 21 C 0.000000 22 C 6.856613 0.000000 23 C 5.027917 8.836932 0.000000 24 C 7.787384 2.539047 9.789186 0.000000 25 C 2.085868 7.650963 5.590520 7.917870 0.000000 26 C 8.848086 3.031419 11.092073 1.401956 9.051525 27 C 7.923598 3.772246 9.741358 1.401714 7.696979 28 C 9.877309 4.413749 12.193213 2.423510 9.866012 29 C 9.055617 4.954798 10.973652 2.423491 8.635089 30 C 9.976502 5.219106 12.145577 2.801503 9.681232 31 C 11.199268 6.624801 13.414719 4.230701 10.752615 32 H 4.928904 4.214641 4.827459 5.685283 6.023753 33 H 3.209967 3.808734 6.128323 4.610658 3.867729 34 H 2.647307 4.569325 5.117017 6.005595 4.132810 35 H 6.379165 4.855173 5.742102 4.875791 6.502388 36 H 6.126887 5.779573 4.328575 6.383521 6.555509 37 H 6.988797 4.638182 5.938280 5.353303 7.576503 38 H 3.680184 5.649363 5.132899 5.589720 3.148863 39 H 4.686700 7.264709 3.374555 7.403913 4.290618 40 H 4.977133 8.498060 2.161358 9.968084 6.266649 41 H 5.762191 9.422131 2.143135 9.827704 5.533409 42 H 1.081279 6.921032 5.115361 8.175724 3.145668 43 H 7.592577 1.080552 9.807615 2.948251 8.455356 44 H 3.131122 8.473477 6.180156 8.485003 1.081269 45 H 9.019529 2.736431 11.338946 2.163181 9.450073 46 H 7.300052 4.031003 8.831034 2.144392 6.966484 47 H 10.741935 5.077026 13.186274 3.407542 10.790468 48 H 9.367769 5.896309 11.124335 3.407547 8.717556 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807104 6.131721 8.072742 7.510003 8.386003 33 H 5.703811 4.896831 6.796892 6.133163 6.987119 34 H 7.040955 6.451373 8.255421 7.757287 8.577420 35 H 6.207855 4.664901 7.145787 5.849095 6.997477 36 H 7.674460 6.347008 8.729951 7.584157 8.696140 37 H 6.505773 5.547765 7.602111 6.796679 7.734578 38 H 6.919732 5.225752 7.767021 6.298208 7.501576 39 H 8.792644 6.997608 9.675240 8.071272 9.359614 40 H 11.137684 10.219850 12.371579 11.549120 12.566160 41 H 11.208173 9.474962 12.139392 10.552940 11.846585 42 H 9.168340 8.474604 10.279003 9.663501 10.509738 43 H 2.925932 4.318183 4.261151 5.319273 5.301286 44 H 9.617378 8.113456 10.319552 8.928725 10.008029 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302501 3.269919 0.000000 34 H 9.937606 2.607888 1.781051 0.000000 35 H 8.238947 3.058901 4.231624 4.727256 0.000000 36 H 9.973953 2.502294 4.707786 4.531774 1.776983 37 H 9.043432 2.480500 4.849413 4.872997 1.774874 38 H 8.666310 4.031617 2.575999 3.457050 3.462728 39 H 10.507101 4.290945 4.522607 4.588533 3.514737 40 H 13.922603 4.492899 6.144048 4.650468 6.467538 41 H 12.990134 5.778975 6.599614 6.129390 5.550858 42 H 11.779431 4.885485 3.598455 2.547988 6.810835 43 H 6.636511 5.149126 4.649643 5.350336 5.912326 44 H 10.981480 6.956383 4.760066 5.184858 7.099871 45 H 4.581505 6.841119 5.911980 7.062816 6.674328 46 H 4.600254 5.557912 4.405698 5.942680 3.805795 47 H 2.671529 8.953387 7.688215 9.097354 8.165965 48 H 2.673887 8.037979 6.623040 8.282055 6.066582 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969677 4.804739 0.000000 39 H 3.118175 4.670085 2.432359 0.000000 40 H 4.977640 6.169029 6.054523 4.949560 0.000000 41 H 4.493120 6.262728 4.787556 2.503785 4.296846 42 H 6.390147 7.160933 4.508422 5.347941 4.604136 43 H 6.817051 5.601258 6.642727 8.325665 9.336503 44 H 7.238827 8.323603 3.674287 4.678565 7.084054 45 H 7.987600 6.718165 7.449230 9.299775 11.177811 46 H 5.511994 4.933244 4.312650 5.976709 9.459296 47 H 9.717385 8.516762 8.798562 10.733987 13.276857 48 H 7.828217 7.209820 6.383649 8.044731 11.889718 41 42 43 44 45 41 H 0.000000 42 H 6.216118 0.000000 43 H 10.467253 7.585158 0.000000 44 H 5.802068 4.162224 9.279741 0.000000 45 H 11.648123 9.216762 2.267009 10.098635 0.000000 46 H 8.453411 7.915330 4.784089 7.358517 4.293677 47 H 13.191753 11.096607 4.714174 11.250856 2.456485 48 H 10.495473 10.065935 6.340639 8.890904 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757729 0.0628114 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1739469153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2059. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3215 646. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2247 2047. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000148 -0.000000934 -0.000000614 2 9 0.000000094 -0.000000888 -0.000000262 3 9 0.000000039 0.000000124 -0.000000263 4 8 -0.000000039 0.000000423 0.000000157 5 7 -0.000000198 -0.000000360 0.000000915 6 7 0.000000096 -0.000000004 -0.000000419 7 7 -0.000000114 0.000000055 0.000001075 8 7 -0.000000240 -0.000000559 0.000001603 9 7 -0.000000101 0.000001123 0.000000278 10 6 -0.000000026 -0.000000043 -0.000000032 11 6 0.000000056 -0.000000157 -0.000000580 12 6 -0.000000022 -0.000000487 0.000000370 13 6 0.000000000 -0.000000007 -0.000000077 14 6 0.000000124 0.000000312 -0.000000917 15 6 0.000000071 -0.000000317 -0.000000479 16 6 0.000000026 -0.000000397 -0.000000351 17 6 0.000000017 0.000000465 0.000000048 18 6 0.000000068 -0.000000252 -0.000000386 19 6 0.000000080 -0.000000388 -0.000000285 20 6 -0.000000018 0.000000517 -0.000000068 21 6 -0.000000139 -0.000000698 0.000001094 22 6 0.000000093 -0.000000774 -0.000000479 23 6 0.000000022 0.000000074 -0.000000161 24 6 0.000000051 0.000000041 -0.000000239 25 6 -0.000000204 -0.000000014 0.000001461 26 6 0.000000039 -0.000000178 -0.000000273 27 6 -0.000000019 0.000000538 -0.000000071 28 6 0.000000017 0.000000105 -0.000000138 29 6 -0.000000042 0.000000819 0.000000057 30 6 -0.000000042 0.000000602 0.000000029 31 6 -0.000000032 0.000000913 0.000000148 32 1 0.000000137 -0.000000483 -0.000000703 33 1 -0.000000042 -0.000000456 0.000000436 34 1 0.000000009 -0.000000843 0.000000215 35 1 0.000000088 0.000000633 -0.000000758 36 1 0.000000139 0.000000419 -0.000000948 37 1 0.000000190 0.000000207 -0.000001285 38 1 -0.000000097 0.000000447 0.000000517 39 1 -0.000000052 0.000000802 0.000000093 40 1 0.000000096 -0.000000723 -0.000000408 41 1 -0.000000043 0.000000884 -0.000000017 42 1 -0.000000083 -0.000001064 0.000000910 43 1 0.000000124 -0.000001046 -0.000000532 44 1 -0.000000287 0.000000283 0.000001784 45 1 0.000000086 -0.000000563 -0.000000411 46 1 -0.000000025 0.000000703 -0.000000049 47 1 0.000000034 -0.000000063 -0.000000170 48 1 -0.000000080 0.000001213 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001784 RMS 0.000000507 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 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 20 113 DE= -2.36D-11 DEPred=-1.75D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00198 0.00226 0.00361 0.00383 0.00561 Eigenvalues --- 0.00591 0.00961 0.01278 0.01505 0.01691 Eigenvalues --- 0.01822 0.01964 0.02022 0.02068 0.02081 Eigenvalues --- 0.02137 0.02144 0.02175 0.02176 0.02188 Eigenvalues --- 0.02206 0.02211 0.02219 0.02239 0.02250 Eigenvalues --- 0.02269 0.02276 0.02298 0.02454 0.02480 Eigenvalues --- 0.02518 0.02600 0.02881 0.03181 0.03911 Eigenvalues --- 0.04888 0.04948 0.05363 0.05586 0.05641 Eigenvalues --- 0.05721 0.05879 0.06116 0.06631 0.06762 Eigenvalues --- 0.07260 0.08257 0.08432 0.09429 0.12514 Eigenvalues --- 0.14725 0.15092 0.15371 0.15980 0.15991 Eigenvalues --- 0.15993 0.16000 0.16005 0.16007 0.16018 Eigenvalues --- 0.16039 0.16068 0.16197 0.16868 0.17334 Eigenvalues --- 0.17869 0.18850 0.21151 0.22044 0.22349 Eigenvalues --- 0.22721 0.23160 0.23282 0.24042 0.24236 Eigenvalues --- 0.24551 0.24812 0.24844 0.24998 0.25107 Eigenvalues --- 0.25563 0.25706 0.25868 0.26911 0.27841 Eigenvalues --- 0.28445 0.28864 0.29491 0.31335 0.31950 Eigenvalues --- 0.32474 0.33145 0.34096 0.34455 0.34513 Eigenvalues --- 0.34549 0.34668 0.34855 0.35302 0.35374 Eigenvalues --- 0.35413 0.35425 0.35477 0.35519 0.35575 Eigenvalues --- 0.35617 0.35754 0.35957 0.36035 0.36077 Eigenvalues --- 0.36485 0.41256 0.42047 0.42465 0.42552 Eigenvalues --- 0.43110 0.44634 0.45495 0.45601 0.46409 Eigenvalues --- 0.46744 0.46938 0.47539 0.47761 0.47830 Eigenvalues --- 0.49069 0.49458 0.50083 0.51802 0.52798 Eigenvalues --- 0.53714 0.54327 0.56502 0.57368 0.61933 Eigenvalues --- 0.64184 0.67067 1.26849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-7.79904328D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97647393D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 -0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 -0.00000 0.00000 0.00000 0.00000 1.94474 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 -0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 -0.00000 0.00000 0.00000 0.00000 1.93101 A32 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 -0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 -0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 -0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 -0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 0.00000 0.00000 1.92864 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 -0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A59 2.25213 -0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 A61 2.08619 0.00000 0.00000 -0.00000 -0.00000 2.08619 A62 2.12735 -0.00000 0.00000 -0.00000 -0.00000 2.12735 A63 2.12710 0.00000 0.00000 0.00000 0.00000 2.12710 A64 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07340 0.00000 0.00000 -0.00000 -0.00000 2.07340 A66 2.00426 -0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A68 2.15643 0.00000 0.00000 -0.00000 -0.00000 2.15643 A69 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A71 2.07382 0.00000 0.00000 -0.00000 -0.00000 2.07382 A72 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 -0.00000 0.00000 -0.00000 -0.00000 2.10384 A75 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A76 2.10118 0.00000 0.00000 -0.00000 -0.00000 2.10118 A77 2.09006 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0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D124 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.281698D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726693 2.571942 2 9 0 -3.562990 -1.071738 1.753724 3 9 0 -7.004177 -1.083843 -1.411526 4 8 0 -0.860875 0.258453 -1.269391 5 7 0 -2.103465 2.031834 0.710603 6 7 0 1.541900 -1.033023 0.241346 7 7 0 -1.798979 2.729513 -0.403060 8 7 0 -3.482931 3.731103 0.711430 9 7 0 8.620924 0.986161 -1.665615 10 6 0 -1.547675 -0.221117 -0.144929 11 6 0 -0.889163 -1.576752 0.259135 12 6 0 -1.407289 0.798724 1.007994 13 6 0 -3.027264 -0.455951 -0.471874 14 6 0 -0.801473 -2.524451 -0.938169 15 6 0 0.471845 -1.400747 0.874602 16 6 0 -3.961824 -0.867186 0.477986 17 6 0 -3.505978 -0.269869 -1.770083 18 6 0 2.641018 -0.979567 1.066899 19 6 0 -5.299322 -1.084679 0.194690 20 6 0 -4.839751 -0.476105 -2.105846 21 6 0 -3.110452 2.639860 1.357026 22 6 0 2.392181 -1.322850 2.372489 23 6 0 -5.716748 -0.880306 -1.111876 24 6 0 3.933582 -0.568408 0.501216 25 6 0 -2.655886 3.736683 -0.357964 26 6 0 5.117457 -0.612698 1.250856 27 6 0 3.990438 -0.117267 -0.824696 28 6 0 6.322812 -0.213585 0.698912 29 6 0 5.191559 0.283462 -1.386938 30 6 0 6.367434 0.238907 -0.627070 31 6 0 7.609997 0.650970 -1.200527 32 1 0 -1.538704 -2.019638 1.021257 33 1 0 -0.345908 1.022483 1.144185 34 1 0 -1.815384 0.405586 1.939309 35 1 0 -0.137764 -2.106961 -1.696576 36 1 0 -1.789389 -2.680568 -1.379118 37 1 0 -0.406943 -3.493532 -0.621802 38 1 0 -1.036875 1.216824 -1.329791 39 1 0 -2.794831 0.038126 -2.528388 40 1 0 -5.988625 -1.401974 0.967887 41 1 0 -5.200499 -0.328855 -3.117472 42 1 0 -3.527729 2.261405 2.279965 43 1 0 3.074639 -1.355113 3.209629 44 1 0 -2.674850 4.499375 -1.124179 45 1 0 5.104025 -0.969924 2.275533 46 1 0 3.073677 -0.085993 -1.403057 47 1 0 7.234561 -0.252389 1.285445 48 1 0 5.227049 0.633128 -2.413339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732541 4.675546 0.000000 4 O 4.610880 4.267325 6.289843 0.000000 5 N 5.067323 3.584756 6.182868 2.934159 0.000000 6 N 2.560374 5.324349 8.704597 3.118263 4.785628 7 N 5.929252 4.713062 6.530909 2.781493 1.348967 8 N 7.147322 4.915289 6.331652 4.781017 2.188708 9 N 9.349954 12.820865 15.763670 9.517934 11.034145 10 C 3.857810 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104542 6.358260 2.388550 3.834090 12 C 3.665453 2.949879 6.381481 2.403527 1.446949 13 C 5.007363 2.370545 4.134373 2.416537 2.905294 14 C 3.915887 4.121000 6.385371 2.803176 5.017307 15 C 1.749068 4.142583 7.824175 3.020893 4.294383 16 C 5.218506 1.352190 3.587912 3.733132 3.451366 17 C 6.245469 3.614341 3.609503 2.743427 3.663152 18 C 2.536987 6.242590 9.959079 4.387960 5.630772 19 C 6.522255 2.333582 2.342320 4.862854 4.493587 20 C 7.387961 4.108671 2.352906 4.131669 4.659335 21 C 5.947321 3.760069 6.057387 4.198781 1.342230 22 C 1.712244 5.992494 10.132495 5.132853 5.850350 23 C 7.481950 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617132 11.115702 5.177409 6.576552 25 C 7.068698 5.329444 6.576861 4.018812 2.086508 26 C 4.705983 8.707109 12.419512 6.546067 7.708899 27 C 4.969022 8.038254 11.052611 4.886118 6.641643 28 C 6.079708 9.978884 13.521092 7.463403 8.720331 29 C 6.287105 9.399066 12.272168 6.053626 7.789342 30 C 6.764804 10.295595 13.459756 7.256818 8.761283 31 C 8.190138 11.684646 14.718295 8.480241 9.995526 32 H 2.772008 2.352181 6.055208 3.300943 4.102425 33 H 3.282708 3.886761 7.436452 2.583463 2.072628 34 H 3.387927 2.295877 6.353745 3.350894 2.058493 35 H 4.374442 4.970758 6.948069 2.510092 5.175724 36 H 4.787460 3.943183 5.453861 3.084157 5.164524 37 H 3.825931 4.633449 7.067798 3.834425 5.931539 38 H 5.200571 4.596394 6.395971 0.976267 2.442348 39 H 6.451719 4.489805 4.497198 2.318146 3.865736 40 H 6.925031 2.571051 2.606560 5.835773 5.191503 41 H 8.343606 5.192482 2.594902 4.753175 5.460644 42 H 5.848567 3.374614 6.074824 4.870509 2.131696 43 H 2.448292 6.801329 11.091041 6.176851 6.673027 44 H 8.005502 6.333120 7.070924 4.614869 3.127565 45 H 4.438826 8.683305 12.657644 7.046660 7.962880 46 H 4.892590 7.415005 10.127138 3.951861 5.979594 47 H 6.782687 10.838713 14.515737 8.504365 9.630516 48 H 7.110080 9.876020 12.391712 6.205789 8.090230 6 7 8 9 10 6 N 0.000000 7 N 5.072811 0.000000 8 N 6.940231 2.254099 0.000000 9 N 7.604353 10.639911 12.636786 0.000000 10 C 3.217744 2.972541 4.483147 10.352314 0.000000 11 C 2.491190 4.450863 5.924992 10.035684 1.560337 12 C 3.555386 2.423311 3.604869 10.380192 1.545644 13 C 4.660360 3.414762 4.374844 11.797669 1.533370 14 C 3.017782 5.374523 7.003096 10.081426 2.547822 15 C 1.296631 4.883452 6.480953 8.863269 2.551358 16 C 5.511304 4.288400 4.629049 12.897886 2.575566 17 C 5.487197 3.711992 4.708100 12.192223 2.545281 18 C 1.375665 5.969223 7.734308 6.862216 4.425937 19 C 6.841576 5.211311 5.172819 14.195857 3.864704 20 C 6.822385 4.735161 5.242003 13.547022 3.840310 21 C 6.031517 2.196793 1.321494 12.226867 3.589335 22 C 2.312736 6.456867 7.925812 7.773999 4.803506 23 C 7.385290 5.374209 5.438701 14.469249 4.330206 24 C 2.450213 6.675047 8.575235 5.392867 5.530126 25 C 6.382059 1.323146 1.351902 11.680829 4.115543 26 C 3.739036 7.857665 9.650194 4.830780 6.820962 27 C 2.823188 6.465236 8.545225 4.833850 5.580641 28 C 4.872162 8.708597 10.569452 3.508803 7.915598 29 C 4.207665 7.471198 9.567452 3.511694 6.871277 30 C 5.065346 8.540703 10.536446 2.591367 7.943112 31 C 6.460389 9.668771 11.670298 1.162167 9.259470 32 H 3.327431 4.964963 6.078407 10.930332 2.143537 33 H 2.933265 2.723845 4.167111 9.396828 2.156988 34 H 4.027907 3.299636 3.917584 11.056630 2.192823 35 H 2.780316 5.274875 7.146442 9.288863 2.819906 36 H 4.054355 5.497432 6.953272 11.040906 2.762345 37 H 3.255321 6.380588 7.964582 10.132106 3.498197 38 H 3.765682 1.930767 4.058494 9.666388 1.931965 39 H 5.256046 3.571036 4.960642 11.487498 2.702496 40 H 7.574483 6.041672 5.717757 15.035872 4.728088 41 H 7.565545 5.319021 5.838988 13.959545 4.710706 42 H 6.380468 3.225883 2.149958 12.836807 3.995452 43 H 3.356148 7.313538 8.666736 7.746667 5.822782 44 H 7.088940 2.102279 2.147719 11.841889 4.951010 45 H 4.102515 8.277207 9.913722 5.632716 7.117897 46 H 2.438702 5.715754 7.875937 5.656006 4.791455 47 H 5.840027 9.661658 11.448246 3.487802 8.898011 48 H 4.837741 7.602705 9.758349 3.493152 7.195297 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074129 0.000000 15 C 1.504035 2.895965 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839250 4.483236 17 C 3.559971 3.641991 1.396117 3.617952 4.908801 18 C 3.670325 4.422056 5.896728 4.272904 2.218035 19 C 4.437994 4.399613 2.449868 4.856641 5.819669 20 C 4.734100 4.806556 2.440365 4.676204 6.160445 21 C 4.890737 2.532265 3.596643 6.104868 5.421447 22 C 3.911260 4.560581 6.181609 4.754338 2.436683 23 C 5.066585 5.087674 2.796963 5.185876 6.520401 24 C 4.932974 5.536315 7.029433 5.321530 3.579920 25 C 5.633357 3.472238 4.210591 6.555706 6.139634 26 C 6.163797 6.680075 8.326394 6.593964 4.726976 27 C 5.207235 5.773495 7.034723 5.363751 4.112837 28 C 7.352837 7.802228 9.426208 7.666523 5.972775 29 C 6.568495 7.038891 8.302597 6.633415 5.497892 30 C 7.532608 7.964493 9.421638 7.689354 6.300909 31 C 8.906688 9.284980 10.719493 8.994719 7.711610 32 H 1.094934 2.821456 2.624951 2.153531 2.108754 33 H 2.799011 1.093227 3.462236 4.138173 2.571660 34 H 2.758720 1.090160 2.832791 4.230013 3.102878 35 H 2.161141 4.167662 3.546116 1.090867 2.735200 36 H 2.170873 4.236718 2.702655 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718684 38 H 3.217230 2.403591 2.737854 3.769074 3.739954 39 H 3.742951 3.874245 2.127766 3.615118 4.931720 40 H 5.151445 5.082649 3.426008 5.639109 6.461143 41 H 5.616613 5.716585 3.426120 5.377866 7.018625 42 H 5.077129 2.872910 3.899630 6.379129 5.602053 43 H 4.946338 5.438188 7.182978 5.796190 3.496994 44 H 6.482404 4.455074 5.010485 7.271745 6.979130 45 H 6.352354 6.865274 8.598271 6.900677 4.858529 46 H 4.548554 5.164780 6.182673 4.602063 3.699438 47 H 8.294706 8.709959 10.413196 8.642023 6.871815 48 H 7.030913 7.466417 8.549214 6.963441 6.128554 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630004 6.807180 0.000000 19 C 1.384363 2.782145 7.988791 0.000000 20 C 2.756789 1.390762 8.141356 2.423641 0.000000 21 C 3.714420 4.289729 6.801751 4.473742 4.969023 22 C 6.646062 7.284090 1.372708 7.997422 8.548292 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901091 7.784278 1.469617 9.252406 9.152959 25 C 4.857972 4.332342 7.233978 5.526185 5.056870 26 C 9.115669 9.143699 2.510216 10.480817 10.508667 27 C 8.093072 7.557334 2.478433 9.395460 8.929857 28 C 10.307751 10.134309 3.778592 11.665635 11.512532 29 C 9.412031 8.723539 3.757901 10.697286 10.085680 30 C 10.446921 9.952367 4.270877 11.770317 11.326915 31 C 11.791066 11.168583 5.700055 13.099986 12.533400 32 H 2.737663 3.837114 4.307424 3.962273 4.801893 33 H 4.133947 4.488783 3.596651 5.466076 5.744831 34 H 2.891819 4.132062 4.747553 4.171620 5.127129 35 H 4.570470 3.837341 4.077921 5.591389 4.993584 36 H 3.384769 2.985131 5.338999 4.164536 3.833080 37 H 4.554603 4.616771 4.296719 5.514037 5.563905 38 H 4.020756 2.915576 4.908680 5.078328 4.234399 39 H 3.349589 1.084259 6.596229 3.866306 2.150505 40 H 2.152655 3.865446 8.640542 1.083350 3.409542 41 H 3.840760 2.165719 8.911890 3.398743 1.084071 42 H 3.636434 4.776056 7.073108 4.322406 5.333920 43 H 7.563845 8.323449 2.218187 8.904280 9.574157 44 H 5.746582 4.884020 7.942171 6.309432 5.514151 45 H 9.242907 9.538828 2.743591 10.610028 10.877454 46 H 7.324401 6.592449 2.662020 8.582382 7.954146 47 H 11.242286 11.166725 4.655877 12.608754 12.543520 48 H 9.749158 8.803122 4.626057 10.979853 10.132394 21 22 23 24 25 21 C 0.000000 22 C 6.856617 0.000000 23 C 5.027905 8.836932 0.000000 24 C 7.787414 2.539048 9.789188 0.000000 25 C 2.085868 7.650962 5.590514 7.917897 0.000000 26 C 8.848100 3.031420 11.092074 1.401956 9.051534 27 C 7.923654 3.772247 9.741363 1.401714 7.697037 28 C 9.877334 4.413750 12.193214 2.423510 9.866033 29 C 9.055679 4.954800 10.973657 2.423491 8.635155 30 C 9.976549 5.219107 12.145580 2.801503 9.681278 31 C 11.199321 6.624803 13.414723 4.230702 10.752669 32 H 4.928900 4.214641 4.827461 5.685282 6.023752 33 H 3.209970 3.808733 6.128322 4.610681 3.867729 34 H 2.647307 4.569325 5.117020 6.005613 4.132810 35 H 6.379159 4.855177 5.742092 4.875786 6.502384 36 H 6.126879 5.779575 4.328569 6.383516 6.555508 37 H 6.988792 4.638183 5.938278 5.353286 7.576501 38 H 3.680182 5.649357 5.132899 5.589729 3.148862 39 H 4.686691 7.264705 3.374555 7.403913 4.290613 40 H 4.977121 8.498063 2.161358 9.968089 6.266644 41 H 5.762179 9.422128 2.143135 9.827702 5.533402 42 H 1.081279 6.921039 5.115344 8.175754 3.145668 43 H 7.592581 1.080552 9.807616 2.948252 8.455354 44 H 3.131122 8.473476 6.180151 8.485029 1.081269 45 H 9.019524 2.736431 11.338946 2.163181 9.450062 46 H 7.300122 4.031005 8.831041 2.144392 6.966560 47 H 10.741951 5.077026 13.186274 3.407542 10.790478 48 H 9.367847 5.896311 11.124342 3.407547 8.717642 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424367 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807105 6.131718 8.072743 7.510000 8.386002 33 H 5.703819 4.896878 6.796908 6.133211 6.987152 34 H 7.040962 6.451408 8.255434 7.757324 8.577447 35 H 6.207860 4.664880 7.145787 5.849075 6.997467 36 H 7.674462 6.346991 8.729949 7.584139 8.696130 37 H 6.505770 5.547728 7.602101 6.796641 7.734553 38 H 6.919731 5.225781 7.767025 6.298239 7.501594 39 H 8.792642 6.997613 9.675238 8.071277 9.359616 40 H 11.137687 10.219859 12.371584 11.549130 12.566168 41 H 11.208170 9.474963 12.139389 10.552940 11.846583 42 H 9.168357 8.474658 10.279030 9.663561 10.509786 43 H 2.925932 4.318185 4.261152 5.319276 5.301289 44 H 9.617386 8.113516 10.319572 8.928793 10.008077 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406262 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302537 3.269920 0.000000 34 H 9.937635 2.607889 1.781051 0.000000 35 H 8.238935 3.058901 4.231627 4.727258 0.000000 36 H 9.973941 2.502293 4.707789 4.531774 1.776983 37 H 9.043403 2.480502 4.849415 4.872999 1.774873 38 H 8.666331 4.031618 2.575996 3.457050 3.462727 39 H 10.507104 4.290947 4.522606 4.588535 3.514729 40 H 13.922612 4.492900 6.144048 4.650470 6.467530 41 H 12.990133 5.778977 6.599613 6.129392 5.550847 42 H 11.779485 4.885479 3.598459 2.547987 6.810828 43 H 6.636514 5.149126 4.649641 5.350336 5.912331 44 H 10.981536 6.956383 4.760065 5.184858 7.099868 45 H 4.581505 6.841122 5.911971 7.062810 6.674343 46 H 4.600254 5.557908 4.405760 5.942725 3.805761 47 H 2.671529 8.953387 7.688222 9.097360 8.165970 48 H 2.673887 8.037975 6.623098 8.282100 6.066552 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969682 4.804738 0.000000 39 H 3.118178 4.670084 2.432359 0.000000 40 H 4.977632 6.169028 6.054523 4.949560 0.000000 41 H 4.493118 6.262726 4.787557 2.503784 4.296846 42 H 6.390134 7.160926 4.508419 5.347931 4.604118 43 H 6.817052 5.601260 6.642720 8.325660 9.336507 44 H 7.238827 8.323602 3.674287 4.678561 7.084050 45 H 7.987611 6.718178 7.449219 9.299771 11.177812 46 H 5.511969 4.933193 4.312694 5.976718 9.459307 47 H 9.717387 8.516759 8.798561 10.733984 13.276861 48 H 7.828192 7.209771 6.383692 8.044739 11.889730 41 42 43 44 45 41 H 0.000000 42 H 6.216103 0.000000 43 H 10.467250 7.585166 0.000000 44 H 5.802062 4.162224 9.279738 0.000000 45 H 11.648120 9.216761 2.267006 10.098622 0.000000 46 H 8.453413 7.915396 4.784092 7.358596 4.293678 47 H 13.191749 11.096626 4.714174 11.250865 2.456484 48 H 10.495474 10.066009 6.340642 8.890996 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757734 0.0628112 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735837627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1634 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2283. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1453 411. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000008 -0.000000970 -0.000000763 2 9 0.000000061 -0.000000856 -0.000000365 3 9 0.000000146 0.000000141 -0.000000191 4 8 -0.000000029 0.000000365 0.000000050 5 7 -0.000000132 -0.000000527 0.000000803 6 7 0.000000175 0.000000108 -0.000000360 7 7 -0.000000081 0.000000074 0.000000927 8 7 -0.000000169 -0.000000461 0.000001446 9 7 -0.000000049 0.000001148 0.000000290 10 6 0.000000152 -0.000000021 0.000000023 11 6 0.000000046 -0.000000051 -0.000000445 12 6 -0.000000040 -0.000000350 0.000000385 13 6 0.000000016 0.000000024 -0.000000323 14 6 0.000000209 0.000000146 -0.000001047 15 6 0.000000137 -0.000000445 -0.000000346 16 6 -0.000000167 -0.000000541 0.000000072 17 6 -0.000000091 0.000000469 -0.000000100 18 6 -0.000000128 -0.000000374 -0.000000534 19 6 0.000000283 -0.000000361 -0.000000114 20 6 -0.000000077 0.000000487 0.000000032 21 6 -0.000000105 -0.000000689 0.000001237 22 6 0.000000276 -0.000000703 -0.000000440 23 6 -0.000000096 0.000000140 -0.000000558 24 6 0.000000108 0.000000062 -0.000000155 25 6 -0.000000341 -0.000000020 0.000001676 26 6 0.000000040 -0.000000257 -0.000000240 27 6 -0.000000097 0.000000628 -0.000000188 28 6 -0.000000065 -0.000000041 0.000000286 29 6 -0.000000314 0.000000810 -0.000000022 30 6 -0.000000030 0.000000640 -0.000000053 31 6 0.000000124 0.000000976 0.000000009 32 1 0.000000128 -0.000000413 -0.000000721 33 1 -0.000000058 -0.000000460 0.000000459 34 1 -0.000000016 -0.000000905 0.000000184 35 1 0.000000085 0.000000661 -0.000000738 36 1 0.000000128 0.000000442 -0.000000933 37 1 0.000000143 0.000000244 -0.000001254 38 1 -0.000000117 0.000000464 0.000000577 39 1 -0.000000003 0.000000787 0.000000143 40 1 0.000000042 -0.000000735 -0.000000398 41 1 -0.000000046 0.000000878 -0.000000005 42 1 -0.000000134 -0.000001045 0.000000981 43 1 0.000000150 -0.000001015 -0.000000524 44 1 -0.000000248 0.000000228 0.000001772 45 1 0.000000088 -0.000000591 -0.000000470 46 1 0.000000032 0.000000709 -0.000000015 47 1 0.000000124 -0.000000072 -0.000000172 48 1 -0.000000066 0.000001274 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001772 RMS 0.000000518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000062 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 20 114 DE= 4.18D-11 DEPred=-5.28D-12 R=-7.92D+00 Trust test=-7.92D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00141 0.00315 0.00364 0.00376 0.00558 Eigenvalues --- 0.00642 0.00959 0.01312 0.01506 0.01694 Eigenvalues --- 0.01824 0.01980 0.02018 0.02068 0.02081 Eigenvalues --- 0.02137 0.02144 0.02172 0.02177 0.02188 Eigenvalues --- 0.02205 0.02211 0.02219 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02450 0.02493 Eigenvalues --- 0.02519 0.02609 0.02890 0.03187 0.03911 Eigenvalues --- 0.04877 0.04950 0.05311 0.05578 0.05640 Eigenvalues --- 0.05720 0.05875 0.06117 0.06641 0.06755 Eigenvalues --- 0.07285 0.08281 0.08433 0.09433 0.12491 Eigenvalues --- 0.14739 0.15126 0.15448 0.15973 0.15992 Eigenvalues --- 0.16000 0.16004 0.16006 0.16007 0.16021 Eigenvalues --- 0.16045 0.16068 0.16212 0.16873 0.17391 Eigenvalues --- 0.17859 0.18851 0.21134 0.22040 0.22350 Eigenvalues --- 0.22716 0.23186 0.23298 0.24025 0.24235 Eigenvalues --- 0.24562 0.24819 0.24865 0.25000 0.25114 Eigenvalues --- 0.25632 0.25788 0.25866 0.26913 0.27846 Eigenvalues --- 0.28408 0.28899 0.29492 0.31363 0.31915 Eigenvalues --- 0.32501 0.33161 0.34184 0.34460 0.34511 Eigenvalues --- 0.34550 0.34706 0.34884 0.35279 0.35381 Eigenvalues --- 0.35410 0.35430 0.35491 0.35538 0.35573 Eigenvalues --- 0.35632 0.35751 0.35958 0.36035 0.36082 Eigenvalues --- 0.36586 0.41098 0.42031 0.42522 0.42636 Eigenvalues --- 0.43098 0.44747 0.45453 0.45605 0.46507 Eigenvalues --- 0.46768 0.47397 0.47701 0.47743 0.47992 Eigenvalues --- 0.49169 0.49561 0.50224 0.51853 0.52758 Eigenvalues --- 0.53737 0.54297 0.56538 0.57369 0.61872 Eigenvalues --- 0.64205 0.67158 1.26842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-5.44405074D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40755664D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94474 -0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 -0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 -0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 3.12694 -0.00000 0.00000 0.00000 0.00000 3.12694 D3 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D4 3.13229 -0.00000 0.00000 -0.00001 -0.00001 3.13228 D5 -2.79238 0.00000 0.00000 0.00001 0.00001 -2.79237 D6 -0.71241 -0.00000 0.00000 0.00001 0.00001 -0.71241 D7 1.41114 0.00000 0.00000 0.00001 0.00001 1.41115 D8 3.10117 0.00000 0.00000 0.00001 0.00001 3.10118 D9 0.00208 -0.00000 0.00000 -0.00000 -0.00000 0.00207 D10 -0.99656 0.00000 0.00000 0.00001 0.00001 -0.99655 D11 1.08634 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.08297 D49 0.06581 0.00000 0.00000 -0.00000 -0.00000 0.06580 D50 1.14054 0.00000 0.00000 -0.00000 -0.00000 1.14053 D51 -1.99387 0.00000 0.00000 -0.00000 -0.00000 -1.99387 D52 -0.97178 0.00000 0.00000 -0.00000 -0.00000 -0.97178 D53 2.17700 0.00000 0.00000 -0.00000 -0.00000 2.17700 D54 1.12402 0.00000 0.00000 0.00000 0.00000 1.12402 D55 -0.97687 0.00000 0.00000 0.00000 0.00000 -0.97686 D56 -3.06857 0.00000 0.00000 0.00000 0.00000 -3.06856 D57 -1.06571 -0.00000 0.00000 0.00000 0.00000 -1.06571 D58 3.11658 -0.00000 0.00000 0.00000 0.00000 3.11659 D59 1.02488 0.00000 0.00000 0.00000 0.00000 1.02489 D60 -3.11801 0.00000 0.00000 0.00000 0.00000 -3.11801 D61 1.06428 0.00000 0.00000 0.00000 0.00000 1.06429 D62 -1.02742 0.00000 0.00000 0.00000 0.00000 -1.02742 D63 1.93174 0.00000 0.00000 0.00002 0.00002 1.93176 D64 -1.23354 0.00000 0.00000 0.00002 0.00002 -1.23352 D65 -2.17805 0.00000 0.00000 0.00002 0.00002 -2.17803 D66 0.93986 0.00000 0.00000 0.00002 0.00002 0.93988 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0.00000 0.00000 0.00000 0.00233 D86 -3.13413 0.00000 0.00000 0.00001 0.00001 -3.13411 D87 3.13798 -0.00000 0.00000 -0.00001 -0.00001 3.13797 D88 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D89 -3.03443 0.00000 0.00000 0.00007 0.00007 -3.03436 D90 0.10803 0.00000 0.00000 0.00007 0.00007 0.10810 D91 0.11332 0.00000 0.00000 0.00008 0.00008 0.11340 D92 -3.02740 0.00000 0.00000 0.00008 0.00008 -3.02732 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D95 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D96 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D97 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D98 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D99 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D100 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D101 -3.13561 0.00000 0.00000 0.00001 0.00001 -3.13561 D102 0.01473 0.00000 0.00000 0.00001 0.00001 0.01474 D103 0.00511 0.00000 0.00000 0.00001 0.00001 0.00512 D104 -3.12773 0.00000 0.00000 0.00001 0.00001 -3.12772 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00001 -0.00001 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13931 D109 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 0.00000 0.00000 -0.00001 -0.00001 3.13048 D112 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14036 -0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000366 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-3.089987D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726719 2.571943 2 9 0 -3.562984 -1.071722 1.753735 3 9 0 -7.004191 -1.083833 -1.411495 4 8 0 -0.860877 0.258416 -1.269411 5 7 0 -2.103441 2.031833 0.710566 6 7 0 1.541893 -1.033033 0.241350 7 7 0 -1.798955 2.729491 -0.403109 8 7 0 -3.482870 3.731132 0.711391 9 7 0 8.620899 0.986241 -1.665586 10 6 0 -1.547674 -0.221135 -0.144938 11 6 0 -0.889169 -1.576769 0.259141 12 6 0 -1.407277 0.798720 1.007971 13 6 0 -3.027266 -0.455963 -0.471873 14 6 0 -0.801485 -2.524483 -0.938151 15 6 0 0.471840 -1.400763 0.874606 16 6 0 -3.961824 -0.867180 0.477997 17 6 0 -3.505987 -0.269891 -1.770081 18 6 0 2.641011 -0.979579 1.066902 19 6 0 -5.299326 -1.084666 0.194711 20 6 0 -4.839763 -0.476120 -2.105834 21 6 0 -3.110404 2.639890 1.356998 22 6 0 2.392178 -1.322870 2.372490 23 6 0 -5.716757 -0.880304 -1.111855 24 6 0 3.933573 -0.568407 0.501221 25 6 0 -2.655840 3.736680 -0.358015 26 6 0 5.117461 -0.612777 1.250834 27 6 0 3.990410 -0.117169 -0.824658 28 6 0 6.322813 -0.213644 0.698896 29 6 0 5.191527 0.283579 -1.386894 30 6 0 6.367416 0.238948 -0.627053 31 6 0 7.609976 0.651032 -1.200504 32 1 0 -1.538712 -2.019643 1.021268 33 1 0 -0.345894 1.022470 1.144160 34 1 0 -1.815376 0.405595 1.939290 35 1 0 -0.137771 -2.107006 -1.696563 36 1 0 -1.789401 -2.680596 -1.379100 37 1 0 -0.406963 -3.493563 -0.621773 38 1 0 -1.036866 1.216788 -1.329819 39 1 0 -2.794841 0.038090 -2.528393 40 1 0 -5.988627 -1.401947 0.967915 41 1 0 -5.200516 -0.328879 -3.117460 42 1 0 -3.527677 2.261457 2.279947 43 1 0 3.074637 -1.355127 3.209630 44 1 0 -2.674799 4.499361 -1.124240 45 1 0 5.104043 -0.970088 2.275481 46 1 0 3.073638 -0.085838 -1.403000 47 1 0 7.234573 -0.252511 1.285407 48 1 0 5.227004 0.633321 -2.413270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429019 0.000000 3 F 8.732540 4.675546 0.000000 4 O 4.610893 4.267325 6.289843 0.000000 5 N 5.067341 3.584762 6.182869 2.934159 0.000000 6 N 2.560374 5.324338 8.704598 3.118259 4.785606 7 N 5.929270 4.713066 6.530908 2.781489 1.348967 8 N 7.147337 4.915313 6.331685 4.781023 2.188707 9 N 9.349953 12.820842 15.763667 9.517918 11.034076 10 C 3.857819 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104540 6.358262 2.388551 3.834090 12 C 3.665470 2.949880 6.381478 2.403529 1.446949 13 C 5.007367 2.370545 4.134373 2.416537 2.905297 14 C 3.915878 4.121001 6.385380 2.803174 5.017307 15 C 1.749067 4.142577 7.824176 3.020897 4.294380 16 C 5.218506 1.352190 3.587912 3.733132 3.451370 17 C 6.245475 3.614341 3.609503 2.743426 3.663152 18 C 2.536987 6.242579 9.959078 4.387962 5.630755 19 C 6.522254 2.333582 2.342320 4.862854 4.493591 20 C 7.387964 4.108671 2.352906 4.131669 4.659335 21 C 5.947336 3.760092 6.057412 4.198787 1.342230 22 C 1.712244 5.992487 10.132494 5.132863 5.850352 23 C 7.481950 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617118 11.115701 5.177404 6.576519 25 C 7.068715 5.329458 6.576878 4.018813 2.086508 26 C 4.705983 8.707105 12.419514 6.546078 7.708909 27 C 4.969020 8.038224 11.052604 4.886087 6.641546 28 C 6.079707 9.978876 13.521095 7.463408 8.720324 29 C 6.287102 9.399035 12.272161 6.053596 7.789241 30 C 6.764802 10.295575 13.459754 7.256805 8.761226 31 C 8.190137 11.684624 14.718292 8.480226 9.995462 32 H 2.772005 2.352178 6.055207 3.300943 4.102427 33 H 3.282726 3.886759 7.436451 2.583469 2.072628 34 H 3.387945 2.295873 6.353736 3.350895 2.058493 35 H 4.374432 4.970760 6.948083 2.510092 5.175724 36 H 4.787453 3.943188 5.453873 3.084150 5.164525 37 H 3.825916 4.633446 7.067805 3.834425 5.931540 38 H 5.200584 4.596396 6.395975 0.976268 2.442346 39 H 6.451725 4.489805 4.497199 2.318145 3.865735 40 H 6.925028 2.571051 2.606560 5.835774 5.191507 41 H 8.343610 5.192482 2.594902 4.753175 5.460643 42 H 5.848582 3.374645 6.074855 4.870518 2.131697 43 H 2.448294 6.801321 11.091040 6.176860 6.673028 44 H 8.005519 6.333134 7.070941 4.614869 3.127565 45 H 4.438825 8.683312 12.657648 7.046683 7.962933 46 H 4.892588 7.414965 10.127127 3.951805 5.979451 47 H 6.782687 10.838712 14.515742 8.504378 9.630533 48 H 7.110078 9.875981 12.391702 6.205744 8.090093 6 7 8 9 10 6 N 0.000000 7 N 5.072788 0.000000 8 N 6.940205 2.254099 0.000000 9 N 7.604354 10.639837 12.636679 0.000000 10 C 3.217735 2.972539 4.483157 10.352295 0.000000 11 C 2.491190 4.450860 5.924999 10.035686 1.560337 12 C 3.555366 2.423311 3.604869 10.380144 1.545643 13 C 4.660355 3.414761 4.374866 11.797655 1.533371 14 C 3.017792 5.374519 7.003108 10.081452 2.547822 15 C 1.296632 4.883448 6.480950 8.863269 2.551358 16 C 5.511298 4.288402 4.629076 12.897870 2.575567 17 C 5.487197 3.711989 4.708123 12.192217 2.545282 18 C 1.375665 5.969207 7.734281 6.862215 4.425932 19 C 6.841572 5.211312 5.172850 14.195845 3.864705 20 C 6.822387 4.735159 5.242031 13.547020 3.840310 21 C 6.031492 2.196794 1.321494 12.226775 3.589345 22 C 2.312736 6.456871 7.925804 7.773996 4.803509 23 C 7.385289 5.374208 5.438733 14.469243 4.330207 24 C 2.450212 6.675015 8.575186 5.392867 5.530116 25 C 6.382034 1.323146 1.351902 11.680732 4.115547 26 C 3.739032 7.857678 9.650194 4.830780 6.820967 27 C 2.823192 6.465132 8.545102 4.833850 5.580609 28 C 4.872160 8.708592 10.569428 3.508803 7.915597 29 C 4.207668 7.471088 9.567318 3.511695 6.871245 30 C 5.065346 8.540643 10.536361 2.591367 7.943095 31 C 6.460390 9.668703 11.670200 1.162167 9.259451 32 H 3.327431 4.964962 6.078419 10.930335 2.143537 33 H 2.933240 2.723849 4.167104 9.396774 2.156989 34 H 4.027890 3.299636 3.917584 11.056587 2.192821 35 H 2.780323 5.274871 7.146452 9.288889 2.819907 36 H 4.054362 5.497426 6.953290 11.040930 2.762343 37 H 3.255339 6.380584 7.964593 10.132151 3.498196 38 H 3.765669 1.930762 4.058497 9.666350 1.931965 39 H 5.256048 3.571030 4.960659 11.487496 2.702495 40 H 7.574478 6.041675 5.717790 15.035858 4.728089 41 H 7.565548 5.319017 5.839015 13.959549 4.710706 42 H 6.380445 3.225884 2.149958 12.836717 3.995465 43 H 3.356149 7.313542 8.666725 7.746661 5.822785 44 H 7.088915 2.102278 2.147719 11.841785 4.951013 45 H 4.102507 8.277265 9.913774 5.632718 7.117914 46 H 2.438710 5.715595 7.875767 5.656007 4.791403 47 H 5.840024 9.661680 11.448252 3.487802 8.898018 48 H 4.837746 7.602550 9.758167 3.493152 7.195254 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529497 3.898468 3.074133 0.000000 15 C 1.504035 2.895961 3.866445 2.483987 0.000000 16 C 3.161110 3.095449 1.394543 3.839254 4.483233 17 C 3.559973 3.641989 1.396117 3.617958 4.908803 18 C 3.670325 4.422042 5.896725 4.272908 2.218035 19 C 4.437994 4.399611 2.449868 4.856647 5.819667 20 C 4.734103 4.806554 2.440365 4.676212 6.160448 21 C 4.890744 2.532265 3.596663 6.104880 5.421443 22 C 3.911260 4.560583 6.181611 4.754336 2.436683 23 C 5.066586 5.087672 2.796963 5.185885 6.520402 24 C 4.932974 5.536290 7.029426 5.321540 3.579920 25 C 5.633360 3.472238 4.210603 6.555711 6.139630 26 C 6.163793 6.680083 8.326398 6.593952 4.726973 27 C 5.207240 5.773422 7.034701 5.363795 4.112840 28 C 7.352835 7.802224 9.426208 7.666519 5.972773 29 C 6.568500 7.038818 8.302575 6.633458 5.497894 30 C 7.532609 7.964452 9.421626 7.689374 6.300909 31 C 8.906690 9.284935 10.719480 8.994742 7.711610 32 H 1.094934 2.821457 2.624949 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138171 2.571654 34 H 2.758718 1.090160 2.832785 4.230012 3.102875 35 H 2.161141 4.167660 3.546123 1.090867 2.735199 36 H 2.170873 4.236717 2.702659 1.093063 3.439532 37 H 2.163939 4.698977 4.014408 1.093096 2.718687 38 H 3.217230 2.403590 2.737857 3.769073 3.739954 39 H 3.742953 3.874243 2.127765 3.615123 4.931724 40 H 5.151445 5.082648 3.426008 5.639115 6.461140 41 H 5.616616 5.716583 3.426120 5.377875 7.018629 42 H 5.077140 2.872911 3.899654 6.379146 5.602051 43 H 4.946339 5.438190 7.182979 5.796189 3.496995 44 H 6.482405 4.455074 5.010495 7.271748 6.979126 45 H 6.352345 6.865315 8.598283 6.900640 4.858522 46 H 4.548564 5.164670 6.182639 4.602135 3.699442 47 H 8.294702 8.709973 10.413202 8.642008 6.871812 48 H 7.030921 7.466319 8.549183 6.963503 6.128558 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629998 6.807181 0.000000 19 C 1.384363 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714445 4.289748 6.801727 4.473769 4.969045 22 C 6.646059 7.284094 1.372708 7.997418 8.548295 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901082 7.784277 1.469616 9.252399 9.152960 25 C 4.857987 4.332354 7.233956 5.526201 5.056884 26 C 9.115669 9.143706 2.510215 10.480817 10.508673 27 C 8.093049 7.557322 2.478432 9.395443 8.929849 28 C 10.307748 10.134314 3.778591 11.665633 11.512537 29 C 9.412008 8.723526 3.757900 10.697268 10.085673 30 C 10.446907 9.952363 4.270876 11.770307 11.326914 31 C 11.791051 11.168579 5.700055 13.099975 12.533399 32 H 2.737660 3.837113 4.307424 3.962271 4.801892 33 H 4.133945 4.488785 3.596633 5.466074 5.744832 34 H 2.891812 4.132056 4.747542 4.171611 5.127121 35 H 4.570477 3.837353 4.077923 5.591399 4.993598 36 H 3.384776 2.985135 5.339002 4.164546 3.833088 37 H 4.554604 4.616776 4.296730 5.514040 5.563911 38 H 4.020759 2.915580 4.908674 5.078331 4.234403 39 H 3.349589 1.084259 6.596232 3.866306 2.150506 40 H 2.152655 3.865446 8.640535 1.083350 3.409542 41 H 3.840761 2.165719 8.911893 3.398744 1.084071 42 H 3.636465 4.776078 7.073083 4.322440 5.333946 43 H 7.563841 8.323453 2.218186 8.904276 9.574160 44 H 5.746596 4.884031 7.942149 6.309448 5.514165 45 H 9.242915 9.538840 2.743589 10.610033 10.877463 46 H 7.324368 6.592427 2.662021 8.582358 7.954132 47 H 11.242288 11.166734 4.655876 12.608756 12.543529 48 H 9.749127 8.803102 4.626057 10.979830 10.132382 21 22 23 24 25 21 C 0.000000 22 C 6.856610 0.000000 23 C 5.027930 8.836932 0.000000 24 C 7.787370 2.539047 9.789186 0.000000 25 C 2.085868 7.650960 5.590530 7.917854 0.000000 26 C 8.848100 3.031421 11.092076 1.401956 9.051540 27 C 7.923544 3.772243 9.741352 1.401714 7.696918 28 C 9.877314 4.413750 12.193215 2.423510 9.866019 29 C 9.055561 4.954796 10.973647 2.423491 8.635025 30 C 9.976475 5.219104 12.145576 2.801503 9.681201 31 C 11.199237 6.624801 13.414718 4.230702 10.752580 32 H 4.928912 4.214641 4.827460 5.685282 6.023757 33 H 3.209963 3.808734 6.128321 4.610650 3.867728 34 H 2.647308 4.569329 5.117011 6.005591 4.132810 35 H 6.379169 4.855173 5.742105 4.875795 6.502388 36 H 6.126896 5.779573 4.328579 6.383524 6.555514 37 H 6.988803 4.638180 5.938284 5.353308 7.576505 38 H 3.680185 5.649363 5.132902 5.589712 3.148863 39 H 4.686705 7.264712 3.374555 7.403914 4.290621 40 H 4.977148 8.498058 2.161358 9.968081 6.266661 41 H 5.762198 9.422133 2.143135 9.827706 5.533415 42 H 1.081279 6.921029 5.115375 8.175710 3.145668 43 H 7.592571 1.080552 9.807614 2.948250 8.455351 44 H 3.131122 8.473474 6.180167 8.484986 1.081269 45 H 9.019573 2.736435 11.338952 2.163180 9.450119 46 H 7.299969 4.031000 8.831024 2.144392 6.966387 47 H 10.741958 5.077027 13.186279 3.407542 10.790494 48 H 9.367689 5.896306 11.124327 3.407547 8.717461 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717378 3.719227 2.451973 2.453295 1.429200 32 H 6.807101 6.131724 8.072740 7.510006 8.386004 33 H 5.703829 4.896790 6.796903 6.133125 6.987105 34 H 7.040972 6.451344 8.255431 7.757259 8.577410 35 H 6.207845 4.664927 7.145781 5.849120 6.997486 36 H 7.674450 6.347029 8.729945 7.584178 8.696148 37 H 6.505755 5.547800 7.602100 6.796713 7.734590 38 H 6.919741 5.225718 7.767026 6.298175 7.501563 39 H 8.792651 6.997603 9.675245 8.071267 9.359615 40 H 11.137685 10.219841 12.371580 11.549111 12.566155 41 H 11.208178 9.474961 12.139397 10.552939 11.846587 42 H 9.168354 8.474554 10.279007 9.663448 10.509712 43 H 2.925935 4.318178 4.261152 5.319268 5.301283 44 H 9.617394 8.113391 10.319558 8.928656 10.007996 45 H 1.085243 3.402721 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871878 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302486 3.269918 0.000000 34 H 9.937595 2.607889 1.781051 0.000000 35 H 8.238958 3.058901 4.231624 4.727256 0.000000 36 H 9.973963 2.502294 4.707787 4.531773 1.776983 37 H 9.043445 2.480500 4.849412 4.872997 1.774873 38 H 8.666295 4.031618 2.576000 3.457049 3.462727 39 H 10.507102 4.290946 4.522609 4.588530 3.514740 40 H 13.922599 4.492898 6.144045 4.650463 6.467539 41 H 12.990136 5.778976 6.599614 6.129384 5.550862 42 H 11.779402 4.885496 3.598450 2.547989 6.810842 43 H 6.636509 5.149126 4.649641 5.350339 5.912327 44 H 10.981441 6.956387 4.760065 5.184858 7.099871 45 H 4.581506 6.841112 5.912020 7.062852 6.674304 46 H 4.600254 5.557918 4.405629 5.942631 3.805844 47 H 2.671529 8.953383 7.688238 9.097375 8.165951 48 H 2.673887 8.037984 6.622985 8.282013 6.066620 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969678 4.804738 0.000000 39 H 3.118178 4.670089 2.432362 0.000000 40 H 4.977642 6.169030 6.054526 4.949560 0.000000 41 H 4.493125 6.262733 4.787560 2.503785 4.296846 42 H 6.390158 7.160942 4.508424 5.347948 4.604154 43 H 6.817051 5.601258 6.642725 8.325667 9.336500 44 H 7.238831 8.323605 3.674286 4.678568 7.084067 45 H 7.987577 6.718124 7.449253 9.299785 11.177815 46 H 5.512032 4.933304 4.312590 5.976698 9.459283 47 H 9.717372 8.516738 8.798577 10.733996 13.276860 48 H 7.828250 7.209870 6.383601 8.044722 11.889705 41 42 43 44 45 41 H 0.000000 42 H 6.216127 0.000000 43 H 10.467254 7.585153 0.000000 44 H 5.802075 4.162224 9.279735 0.000000 45 H 11.648129 9.216805 2.267019 10.098682 0.000000 46 H 8.453406 7.915254 4.784083 7.358417 4.293677 47 H 13.191759 11.096629 4.714177 11.250882 2.456486 48 H 10.495469 10.065860 6.340632 8.890802 4.956857 46 47 48 46 H 0.000000 47 H 4.956682 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740329391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2768. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1524 840. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2768. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1423 433. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000183 -0.000000921 -0.000000588 2 9 0.000000050 -0.000000897 -0.000000316 3 9 0.000000175 0.000000137 -0.000000221 4 8 0.000000102 0.000000370 0.000000212 5 7 0.000000202 -0.000000507 0.000000994 6 7 0.000000110 0.000000124 -0.000000508 7 7 -0.000000146 0.000000028 0.000001163 8 7 -0.000000255 -0.000000542 0.000001557 9 7 -0.000000030 0.000001087 0.000000235 10 6 -0.000000170 0.000000068 -0.000000088 11 6 0.000000018 -0.000000244 -0.000000630 12 6 -0.000000113 -0.000000406 0.000000502 13 6 0.000000022 -0.000000037 -0.000000107 14 6 0.000000141 0.000000263 -0.000000965 15 6 0.000000054 -0.000000412 -0.000000353 16 6 -0.000000124 -0.000000420 -0.000000317 17 6 0.000000018 0.000000434 0.000000038 18 6 -0.000000001 -0.000000361 -0.000000333 19 6 0.000000387 -0.000000386 -0.000000074 20 6 0.000000046 0.000000538 -0.000000068 21 6 -0.000000308 -0.000000656 0.000000940 22 6 0.000000103 -0.000000760 -0.000000516 23 6 -0.000000254 0.000000059 -0.000000326 24 6 0.000000068 0.000000039 -0.000000169 25 6 -0.000000349 0.000000113 0.000001512 26 6 0.000000134 -0.000000151 -0.000000189 27 6 0.000000053 0.000000587 -0.000000341 28 6 0.000000034 0.000000076 -0.000000068 29 6 -0.000000069 0.000000786 0.000000073 30 6 0.000000041 0.000000606 -0.000000079 31 6 -0.000000284 0.000000934 0.000000300 32 1 0.000000144 -0.000000414 -0.000000727 33 1 -0.000000022 -0.000000512 0.000000385 34 1 0.000000070 -0.000000789 0.000000185 35 1 0.000000108 0.000000648 -0.000000773 36 1 0.000000167 0.000000436 -0.000000920 37 1 0.000000174 0.000000233 -0.000001268 38 1 -0.000000233 0.000000400 0.000000525 39 1 -0.000000036 0.000000824 0.000000087 40 1 0.000000039 -0.000000726 -0.000000428 41 1 -0.000000068 0.000000886 -0.000000053 42 1 -0.000000022 -0.000001062 0.000000920 43 1 0.000000104 -0.000001072 -0.000000545 44 1 -0.000000264 0.000000266 0.000001791 45 1 0.000000090 -0.000000511 -0.000000430 46 1 -0.000000015 0.000000695 -0.000000018 47 1 0.000000017 -0.000000055 -0.000000174 48 1 -0.000000090 0.000001202 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001791 RMS 0.000000513 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 0.000000058 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 20 115 DE= 5.46D-12 DEPred=-3.09D-11 R=-1.77D-01 Trust test=-1.77D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00205 0.00300 0.00374 0.00387 0.00563 Eigenvalues --- 0.00636 0.00962 0.01312 0.01505 0.01694 Eigenvalues --- 0.01825 0.01973 0.02024 0.02068 0.02081 Eigenvalues --- 0.02137 0.02144 0.02175 0.02176 0.02188 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02453 0.02487 Eigenvalues --- 0.02518 0.02608 0.02889 0.03184 0.03916 Eigenvalues --- 0.04899 0.04949 0.05390 0.05586 0.05642 Eigenvalues --- 0.05718 0.05888 0.06117 0.06657 0.06766 Eigenvalues --- 0.07293 0.08279 0.08424 0.09438 0.12530 Eigenvalues --- 0.14827 0.14954 0.15405 0.15981 0.15992 Eigenvalues --- 0.16000 0.16003 0.16006 0.16007 0.16021 Eigenvalues --- 0.16041 0.16064 0.16209 0.16854 0.17391 Eigenvalues --- 0.17862 0.18877 0.21210 0.22046 0.22348 Eigenvalues --- 0.22712 0.23142 0.23316 0.24061 0.24224 Eigenvalues --- 0.24530 0.24824 0.24854 0.25001 0.25125 Eigenvalues --- 0.25571 0.25722 0.25869 0.26906 0.27825 Eigenvalues --- 0.28361 0.28865 0.29502 0.31297 0.31986 Eigenvalues --- 0.32388 0.33099 0.34064 0.34455 0.34512 Eigenvalues --- 0.34546 0.34647 0.34843 0.35348 0.35381 Eigenvalues --- 0.35413 0.35428 0.35483 0.35530 0.35596 Eigenvalues --- 0.35633 0.35758 0.35956 0.36042 0.36058 Eigenvalues --- 0.36505 0.41044 0.42029 0.42527 0.42565 Eigenvalues --- 0.43120 0.44587 0.45501 0.45610 0.46503 Eigenvalues --- 0.46768 0.47268 0.47643 0.47758 0.47918 Eigenvalues --- 0.49117 0.49448 0.50101 0.51882 0.52820 Eigenvalues --- 0.53772 0.54301 0.56633 0.57369 0.61978 Eigenvalues --- 0.64187 0.67147 1.26894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-6.01176422D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04544627D-03 Quartic linear search produced a step of -0.54072. Iteration 1 RMS(Cart)= 0.00002825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 -0.00000 -0.00000 0.00000 -0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 -0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 -0.00000 0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 -0.00000 0.00000 -0.00000 1.84488 R7 2.54918 0.00000 -0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 -0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 -0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 -0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 -0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 -0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 -0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 -0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 -0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 0.00000 -0.00000 0.00000 0.00000 2.63530 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 -0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 -0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 -0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 -0.00000 0.00000 0.00000 2.04723 R36 2.61881 0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 -0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 0.00000 -0.00000 0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 -0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 -0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 -0.00000 0.00000 0.00000 2.64897 R48 2.04999 -0.00000 -0.00000 0.00000 0.00000 2.04999 R49 2.64701 -0.00000 -0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 -0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 -0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 -0.00000 0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 -0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 0.00000 1.95767 A7 1.79196 0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 -0.00000 -0.00000 0.00000 -0.00000 1.78997 A9 1.87350 0.00000 -0.00000 0.00000 -0.00000 1.87350 A10 1.90501 0.00000 -0.00000 0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 0.00000 -0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 -0.00000 0.00000 0.00000 1.96730 A17 1.85595 -0.00000 -0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 -0.00000 -0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 -0.00000 0.00000 1.87477 A21 1.94475 0.00000 -0.00000 0.00000 -0.00000 1.94475 A22 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 -0.00000 -0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 -0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 -0.00000 0.00000 -0.00000 0.00000 1.94473 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 0.00000 0.00000 -0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 -0.00000 -0.00000 0.00000 0.00000 2.02960 A30 1.91982 0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93100 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 -0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 -0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 -0.00000 0.00000 0.00000 1.89267 A36 1.98248 0.00000 -0.00000 0.00000 0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 -0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 0.00000 -0.00000 0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 -0.00000 0.00000 0.00000 2.04235 A41 2.15845 0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 0.00000 -0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A44 2.09704 -0.00000 -0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 -0.00000 0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 -0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 0.00000 -0.00000 0.00000 2.20868 A48 2.04932 0.00000 -0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 -0.00000 0.00000 0.00000 2.12267 A53 2.09248 0.00000 -0.00000 0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A55 2.14367 -0.00000 -0.00000 0.00000 -0.00000 2.14367 A56 2.21086 -0.00000 0.00000 -0.00000 0.00000 2.21086 A57 1.92267 0.00000 0.00000 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2.10118 0.00000 -0.00000 0.00000 0.00000 2.10118 A77 2.09006 0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 -0.00000 -0.00000 0.00000 -0.00000 2.10079 A80 2.08980 0.00000 0.00000 -0.00000 0.00000 2.08980 A81 2.09058 0.00000 -0.00000 0.00000 0.00000 2.09058 A82 2.09473 -0.00000 -0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00640 0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 3.12694 0.00000 -0.00000 0.00000 0.00000 3.12694 D3 -0.00466 -0.00000 0.00000 -0.00000 0.00000 -0.00466 D4 3.13228 0.00000 0.00001 0.00000 0.00001 3.13228 D5 -2.79237 -0.00000 -0.00000 -0.00000 -0.00001 -2.79238 D6 -0.71241 -0.00000 -0.00000 -0.00000 -0.00001 -0.71241 D7 1.41115 -0.00000 -0.00000 -0.00000 -0.00000 1.41114 D8 3.10118 -0.00000 -0.00001 0.00000 -0.00001 3.10118 D9 0.00207 0.00000 0.00000 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-0.00000 -0.00000 -3.13935 D28 -0.00819 0.00000 -0.00000 0.00000 -0.00000 -0.00819 D29 3.13896 0.00000 0.00000 -0.00000 0.00000 3.13896 D30 -0.90346 0.00000 -0.00000 0.00000 -0.00000 -0.90346 D31 1.25887 -0.00000 -0.00000 0.00000 -0.00000 1.25887 D32 -2.97453 -0.00000 -0.00000 0.00000 -0.00000 -2.97453 D33 -2.97404 0.00000 -0.00000 0.00000 0.00000 -2.97404 D34 -0.81172 0.00000 -0.00000 0.00000 0.00000 -0.81172 D35 1.23807 -0.00000 -0.00000 0.00000 0.00000 1.23807 D36 1.19296 -0.00000 -0.00000 0.00000 -0.00000 1.19296 D37 -2.92790 -0.00000 -0.00000 0.00000 -0.00000 -2.92790 D38 -0.87811 -0.00000 -0.00000 0.00000 -0.00000 -0.87811 D39 1.17325 0.00000 0.00000 0.00000 0.00000 1.17325 D40 -0.91100 -0.00000 0.00000 -0.00000 0.00000 -0.91099 D41 -3.01160 0.00000 0.00000 0.00000 0.00000 -3.01159 D42 -3.05883 0.00000 0.00000 0.00000 0.00000 -3.05882 D43 1.14012 -0.00000 0.00000 0.00000 0.00000 1.14012 D44 -0.96048 0.00000 0.00000 0.00000 0.00000 -0.96048 D45 -0.95436 0.00000 0.00000 0.00000 0.00000 -0.95436 D46 -3.03861 -0.00000 0.00000 -0.00000 0.00000 -3.03860 D47 1.14398 0.00000 0.00000 0.00000 0.00000 1.14398 D48 -3.08297 -0.00000 0.00000 0.00000 0.00000 -3.08297 D49 0.06580 -0.00000 0.00000 0.00000 0.00000 0.06581 D50 1.14053 -0.00000 0.00000 0.00000 0.00000 1.14054 D51 -1.99387 -0.00000 0.00000 0.00000 0.00000 -1.99387 D52 -0.97178 0.00000 0.00000 0.00000 0.00000 -0.97178 D53 2.17700 0.00000 0.00000 0.00000 0.00000 2.17700 D54 1.12402 -0.00000 -0.00000 0.00000 0.00000 1.12403 D55 -0.97686 -0.00000 -0.00000 0.00000 0.00000 -0.97686 D56 -3.06856 0.00000 -0.00000 0.00000 0.00000 -3.06856 D57 -1.06571 0.00000 -0.00000 0.00000 0.00000 -1.06571 D58 3.11659 0.00000 -0.00000 0.00000 0.00000 3.11659 D59 1.02489 0.00000 -0.00000 0.00000 0.00000 1.02489 D60 -3.11801 -0.00000 -0.00000 0.00000 0.00000 -3.11801 D61 1.06429 -0.00000 -0.00000 0.00000 0.00000 1.06429 D62 -1.02742 -0.00000 -0.00000 0.00000 0.00000 -1.02741 D63 1.93176 -0.00000 -0.00001 0.00001 -0.00000 1.93176 D64 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D82 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D83 3.13218 0.00000 -0.00000 0.00000 0.00000 3.13218 D84 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D85 0.00233 0.00000 -0.00000 0.00000 -0.00000 0.00233 D86 -3.13411 -0.00000 -0.00001 -0.00000 -0.00001 -3.13412 D87 3.13797 0.00000 0.00000 -0.00000 0.00000 3.13798 D88 0.00153 -0.00000 -0.00000 -0.00000 -0.00000 0.00153 D89 -3.03436 -0.00000 -0.00004 -0.00001 -0.00005 -3.03441 D90 0.10810 -0.00000 -0.00004 -0.00001 -0.00005 0.10805 D91 0.11340 -0.00000 -0.00004 -0.00001 -0.00005 0.11335 D92 -3.02732 -0.00000 -0.00004 -0.00001 -0.00005 -3.02737 D93 3.14142 0.00000 -0.00000 0.00000 -0.00000 3.14142 D94 0.00168 0.00000 -0.00000 0.00000 -0.00000 0.00168 D95 -0.00041 -0.00000 -0.00000 0.00000 -0.00000 -0.00041 D96 -3.14015 0.00000 -0.00000 0.00000 -0.00000 -3.14015 D97 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D98 -0.00264 0.00000 0.00000 -0.00000 0.00000 -0.00264 D99 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D100 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D101 -3.13561 -0.00000 -0.00000 0.00000 -0.00000 -3.13561 D102 0.01474 -0.00000 -0.00001 -0.00000 -0.00001 0.01473 D103 0.00512 0.00000 -0.00000 0.00000 -0.00000 0.00511 D104 -3.12772 -0.00000 -0.00001 -0.00000 -0.00001 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 0.00000 0.00000 -0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13931 -0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 -0.00000 0.00000 -0.00249 D110 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D111 3.13048 0.00000 0.00000 0.00000 0.00000 3.13048 D112 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 -0.00000 -0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 0.00000 -0.00000 -0.00000 -0.00000 3.14037 D116 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14093 0.00000 -0.00000 0.00000 -0.00000 -3.14093 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 -0.00000 0.00000 -0.00000 0.00191 D122 -3.14141 0.00000 -0.00000 0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D124 -0.00097 0.00000 -0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.526740D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726723 2.571937 2 9 0 -3.562985 -1.071724 1.753732 3 9 0 -7.004188 -1.083828 -1.411501 4 8 0 -0.860876 0.258427 -1.269407 5 7 0 -2.103443 2.031832 0.710581 6 7 0 1.541894 -1.033031 0.241347 7 7 0 -1.798961 2.729498 -0.403090 8 7 0 -3.482886 3.731119 0.711411 9 7 0 8.620906 0.986220 -1.665591 10 6 0 -1.547673 -0.221130 -0.144937 11 6 0 -0.889168 -1.576766 0.259135 12 6 0 -1.407276 0.798719 1.007977 13 6 0 -3.027266 -0.455958 -0.471874 14 6 0 -0.801483 -2.524473 -0.938162 15 6 0 0.471841 -1.400763 0.874602 16 6 0 -3.961824 -0.867179 0.477994 17 6 0 -3.505985 -0.269882 -1.770082 18 6 0 2.641012 -0.979579 1.066899 19 6 0 -5.299325 -1.084665 0.194706 20 6 0 -4.839761 -0.476111 -2.105837 21 6 0 -3.110414 2.639877 1.357012 22 6 0 2.392179 -1.322874 2.372486 23 6 0 -5.716756 -0.880298 -1.111860 24 6 0 3.933574 -0.568408 0.501219 25 6 0 -2.655854 3.736680 -0.357993 26 6 0 5.117454 -0.612729 1.250849 27 6 0 3.990422 -0.117221 -0.824678 28 6 0 6.322807 -0.213600 0.698910 29 6 0 5.191540 0.283522 -1.386915 30 6 0 6.367420 0.238938 -0.627057 31 6 0 7.609981 0.651017 -1.200509 32 1 0 -1.538711 -2.019643 1.021260 33 1 0 -0.345893 1.022470 1.144164 34 1 0 -1.815371 0.405588 1.939296 35 1 0 -0.137768 -2.106994 -1.696570 36 1 0 -1.789399 -2.680584 -1.379113 37 1 0 -0.406962 -3.493555 -0.621788 38 1 0 -1.036870 1.216798 -1.329812 39 1 0 -2.794839 0.038103 -2.528392 40 1 0 -5.988627 -1.401949 0.967908 41 1 0 -5.200513 -0.328866 -3.117463 42 1 0 -3.527685 2.261437 2.279959 43 1 0 3.074638 -1.355139 3.209625 44 1 0 -2.674817 4.499365 -1.124214 45 1 0 5.104028 -0.969993 2.275512 46 1 0 3.073657 -0.085926 -1.403031 47 1 0 7.234560 -0.252428 1.285435 48 1 0 5.227024 0.633223 -2.413305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732540 4.675545 0.000000 4 O 4.610891 4.267325 6.289843 0.000000 5 N 5.067338 3.584757 6.182870 2.934159 0.000000 6 N 2.560374 5.324340 8.704597 3.118260 4.785608 7 N 5.929269 4.713062 6.530906 2.781492 1.348967 8 N 7.147335 4.915298 6.331670 4.781022 2.188708 9 N 9.349953 12.820847 15.763668 9.517922 11.034091 10 C 3.857818 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104542 6.358261 2.388551 3.834090 12 C 3.665467 2.949879 6.381480 2.403528 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905296 14 C 3.915879 4.121004 6.385379 2.803174 5.017308 15 C 1.749067 4.142579 7.824176 3.020897 4.294380 16 C 5.218506 1.352190 3.587912 3.733133 3.451368 17 C 6.245473 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242581 9.959078 4.387961 5.630756 19 C 6.522254 2.333582 2.342320 4.862854 4.493589 20 C 7.387963 4.108671 2.352906 4.131669 4.659337 21 C 5.947333 3.760078 6.057403 4.198786 1.342230 22 C 1.712244 5.992488 10.132493 5.132861 5.850350 23 C 7.481950 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617121 11.115701 5.177405 6.576523 25 C 7.068714 5.329448 6.576868 4.018813 2.086508 26 C 4.705983 8.707101 12.419511 6.546070 7.708888 27 C 4.969022 8.038235 11.052608 4.886101 6.641584 28 C 6.079707 9.978873 13.521092 7.463403 8.720309 29 C 6.287104 9.399046 12.272165 6.053608 7.789278 30 C 6.764803 10.295579 13.459754 7.256808 8.761237 31 C 8.190137 11.684629 14.718293 8.480229 9.995475 32 H 2.772006 2.352180 6.055206 3.300942 4.102425 33 H 3.282725 3.886760 7.436452 2.583466 2.072628 34 H 3.387939 2.295875 6.353741 3.350894 2.058493 35 H 4.374432 4.970763 6.948083 2.510094 5.175726 36 H 4.787454 3.943191 5.453871 3.084149 5.164524 37 H 3.825918 4.633448 7.067802 3.834426 5.931540 38 H 5.200585 4.596394 6.395971 0.976267 2.442348 39 H 6.451724 4.489805 4.497199 2.318145 3.865738 40 H 6.925029 2.571052 2.606559 5.835774 5.191505 41 H 8.343609 5.192482 2.594902 4.753175 5.460646 42 H 5.848577 3.374629 6.074846 4.870515 2.131697 43 H 2.448293 6.801323 11.091039 6.176859 6.673029 44 H 8.005518 6.333123 7.070929 4.614869 3.127565 45 H 4.438825 8.683302 12.657643 7.046670 7.962890 46 H 4.892589 7.414983 10.127134 3.951833 5.979517 47 H 6.782687 10.838706 14.515738 8.504368 9.630504 48 H 7.110079 9.875996 12.391708 6.205764 8.090150 6 7 8 9 10 6 N 0.000000 7 N 5.072793 0.000000 8 N 6.940209 2.254099 0.000000 9 N 7.604354 10.639857 12.636709 0.000000 10 C 3.217736 2.972539 4.483152 10.352299 0.000000 11 C 2.491190 4.450862 5.924995 10.035686 1.560337 12 C 3.555367 2.423311 3.604869 10.380153 1.545644 13 C 4.660356 3.414761 4.374856 11.797659 1.533371 14 C 3.017790 5.374521 7.003103 10.081445 2.547822 15 C 1.296632 4.883451 6.480950 8.863269 2.551359 16 C 5.511299 4.288399 4.629062 12.897874 2.575567 17 C 5.487197 3.711991 4.708115 12.192219 2.545282 18 C 1.375665 5.969211 7.734286 6.862216 4.425932 19 C 6.841573 5.211309 5.172834 14.195848 3.864704 20 C 6.822386 4.735160 5.242021 13.547021 3.840310 21 C 6.031495 2.196794 1.321494 12.226798 3.589341 22 C 2.312736 6.456872 7.925807 7.773997 4.803509 23 C 7.385289 5.374207 5.438719 14.469245 4.330207 24 C 2.450213 6.675022 8.575197 5.392867 5.530117 25 C 6.382040 1.323146 1.351902 11.680760 4.115545 26 C 3.739034 7.857658 9.650174 4.830780 6.820960 27 C 2.823190 6.465176 8.545152 4.833850 5.580622 28 C 4.872161 8.708579 10.569417 3.508803 7.915592 29 C 4.207667 7.471131 9.567370 3.511695 6.871257 30 C 5.065346 8.540658 10.536383 2.591367 7.943098 31 C 6.460390 9.668720 11.670226 1.162168 9.259455 32 H 3.327431 4.964962 6.078412 10.930335 2.143536 33 H 2.933241 2.723848 4.167107 9.396783 2.156988 34 H 4.027889 3.299636 3.917584 11.056592 2.192821 35 H 2.780321 5.274875 7.146450 9.288880 2.819908 36 H 4.054360 5.497426 6.953282 11.040923 2.762343 37 H 3.255338 6.380586 7.964587 10.132143 3.498196 38 H 3.765673 1.930765 4.058497 9.666362 1.931964 39 H 5.256047 3.571034 4.960655 11.487497 2.702495 40 H 7.574480 6.041671 5.717772 15.035862 4.728089 41 H 7.565547 5.319019 5.839006 13.959549 4.710706 42 H 6.380446 3.225883 2.149958 12.836737 3.995460 43 H 3.356149 7.313544 8.666730 7.746663 5.822785 44 H 7.088922 2.102278 2.147719 11.841817 4.951011 45 H 4.102512 8.277222 9.913727 5.632717 7.117900 46 H 2.438705 5.715671 7.875846 5.656007 4.791427 47 H 5.840026 9.661651 11.448223 3.487802 8.898009 48 H 4.837743 7.602618 9.758245 3.493153 7.195272 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074133 0.000000 15 C 1.504035 2.895961 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839255 4.483234 17 C 3.559972 3.641991 1.396117 3.617956 4.908803 18 C 3.670325 4.422042 5.896726 4.272908 2.218035 19 C 4.437995 4.399612 2.449868 4.856647 5.819667 20 C 4.734101 4.806556 2.440365 4.676210 6.160447 21 C 4.890740 2.532265 3.596656 6.104876 5.421443 22 C 3.911260 4.560581 6.181610 4.754336 2.436683 23 C 5.066586 5.087674 2.796963 5.185884 6.520402 24 C 4.932974 5.536292 7.029427 5.321539 3.579920 25 C 5.633358 3.472238 4.210597 6.555710 6.139632 26 C 6.163796 6.680066 8.326393 6.593963 4.726974 27 C 5.207237 5.773449 7.034710 5.363776 4.112839 28 C 7.352837 7.802211 9.426204 7.666527 5.972774 29 C 6.568497 7.038843 8.302583 6.633441 5.497893 30 C 7.532609 7.964458 9.421629 7.689369 6.300909 31 C 8.906689 9.284942 10.719483 8.994737 7.711610 32 H 1.094934 2.821456 2.624948 2.153531 2.108753 33 H 2.799009 1.093227 3.462237 4.138170 2.571655 34 H 2.758717 1.090160 2.832788 4.230012 3.102873 35 H 2.161141 4.167661 3.546125 1.090867 2.735198 36 H 2.170873 4.236717 2.702658 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718687 38 H 3.217230 2.403591 2.737854 3.769073 3.739957 39 H 3.742951 3.874245 2.127765 3.615120 4.931723 40 H 5.151446 5.082649 3.426008 5.639116 6.461142 41 H 5.616615 5.716586 3.426120 5.377872 7.018628 42 H 5.077135 2.872911 3.899646 6.379139 5.602048 43 H 4.946339 5.438190 7.182979 5.796188 3.496994 44 H 6.482404 4.455074 5.010489 7.271747 6.979128 45 H 6.352350 6.865280 8.598273 6.900665 4.858526 46 H 4.548558 5.164719 6.182656 4.602100 3.699440 47 H 8.294705 8.709950 10.413195 8.642023 6.871814 48 H 7.030917 7.466358 8.549197 6.963475 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629999 6.807181 0.000000 19 C 1.384363 2.782145 7.988787 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714433 4.289743 6.801730 4.473757 4.969039 22 C 6.646060 7.284093 1.372708 7.997418 8.548295 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901083 7.784277 1.469617 9.252400 9.152960 25 C 4.857978 4.332350 7.233962 5.526191 5.056878 26 C 9.115665 9.143702 2.510216 10.480813 10.508670 27 C 8.093059 7.557328 2.478433 9.395450 8.929854 28 C 10.307745 10.134310 3.778591 11.665630 11.512534 29 C 9.412017 8.723532 3.757901 10.697275 10.085677 30 C 10.446910 9.952364 4.270877 11.770309 11.326915 31 C 11.791054 11.168580 5.700055 13.099977 12.533400 32 H 2.737661 3.837111 4.307424 3.962271 4.801891 33 H 4.133946 4.488784 3.596633 5.466075 5.744832 34 H 2.891816 4.132060 4.747538 4.171616 5.127127 35 H 4.570479 3.837353 4.077921 5.591400 4.993598 36 H 3.384777 2.985132 5.339001 4.164546 3.833085 37 H 4.554604 4.616773 4.296730 5.514039 5.563908 38 H 4.020756 2.915576 4.908677 5.078327 4.234399 39 H 3.349589 1.084259 6.596231 3.866306 2.150506 40 H 2.152655 3.865446 8.640536 1.083350 3.409542 41 H 3.840761 2.165719 8.911892 3.398744 1.084071 42 H 3.636453 4.776073 7.073085 4.322428 5.333940 43 H 7.563842 8.323453 2.218187 8.904277 9.574160 44 H 5.746587 4.884025 7.942156 6.309436 5.514157 45 H 9.242906 9.538832 2.743590 10.610026 10.877458 46 H 7.324384 6.592439 2.662020 8.582369 7.954141 47 H 11.242282 11.166727 4.655877 12.608750 12.543524 48 H 9.749141 8.803112 4.626057 10.979840 10.132390 21 22 23 24 25 21 C 0.000000 22 C 6.856610 0.000000 23 C 5.027921 8.836932 0.000000 24 C 7.787377 2.539047 9.789186 0.000000 25 C 2.085868 7.650963 5.590521 7.917865 0.000000 26 C 8.848080 3.031419 11.092073 1.401956 9.051522 27 C 7.923587 3.772245 9.741358 1.401714 7.696968 28 C 9.877301 4.413749 12.193213 2.423510 9.866007 29 C 9.055605 4.954798 10.973652 2.423491 8.635077 30 C 9.976491 5.219105 12.145577 2.801503 9.681222 31 C 11.199256 6.624801 13.414719 4.230702 10.752605 32 H 4.928905 4.214641 4.827459 5.685283 6.023753 33 H 3.209966 3.808733 6.128323 4.610652 3.867729 34 H 2.647307 4.569323 5.117017 6.005590 4.132810 35 H 6.379167 4.855172 5.742105 4.875792 6.502389 36 H 6.126889 5.779573 4.328578 6.383522 6.555510 37 H 6.988798 4.638182 5.938281 5.353307 7.576503 38 H 3.680185 5.649365 5.132898 5.589718 3.148863 39 H 4.686703 7.264710 3.374555 7.403913 4.290620 40 H 4.977135 8.498059 2.161357 9.968083 6.266650 41 H 5.762194 9.422132 2.143135 9.827705 5.533410 42 H 1.081279 6.921028 5.115365 8.175716 3.145668 43 H 7.592574 1.080552 9.807615 2.948251 8.455356 44 H 3.131122 8.473478 6.180156 8.484998 1.081269 45 H 9.019527 2.736431 11.338946 2.163181 9.450074 46 H 7.300039 4.031003 8.831034 2.144392 6.966470 47 H 10.741929 5.077026 13.186274 3.407542 10.790464 48 H 9.367754 5.896309 11.124335 3.407547 8.717540 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131721 8.072742 7.510004 8.386004 33 H 5.703808 4.896821 6.796887 6.133153 6.987111 34 H 7.040952 6.451365 8.255416 7.757279 8.577413 35 H 6.207855 4.664905 7.145788 5.849100 6.997480 36 H 7.674461 6.347011 8.729952 7.584160 8.696143 37 H 6.505775 5.547773 7.602114 6.796687 7.734584 38 H 6.919732 5.225747 7.767020 6.298202 7.501573 39 H 8.792646 6.997608 9.675241 8.071272 9.359615 40 H 11.137682 10.219848 12.371578 11.549118 12.566158 41 H 11.208174 9.474964 12.139394 10.552941 11.846586 42 H 9.168333 8.474592 10.278994 9.663488 10.509727 43 H 2.925932 4.318182 4.261151 5.319273 5.301286 44 H 9.617376 8.113445 10.319547 8.928712 10.008020 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302493 3.269919 0.000000 34 H 9.937599 2.607888 1.781051 0.000000 35 H 8.238951 3.058901 4.231623 4.727256 0.000000 36 H 9.973956 2.502295 4.707786 4.531774 1.776983 37 H 9.043438 2.480500 4.849413 4.872996 1.774874 38 H 8.666306 4.031617 2.575999 3.457050 3.462729 39 H 10.507103 4.290944 4.522608 4.588533 3.514739 40 H 13.922602 4.492899 6.144048 4.650468 6.467541 41 H 12.990136 5.778974 6.599614 6.129390 5.550861 42 H 11.779419 4.885487 3.598454 2.547988 6.810838 43 H 6.636511 5.149126 4.649643 5.350335 5.912325 44 H 10.981469 6.956383 4.760066 5.184858 7.099872 45 H 4.581505 6.841119 5.911979 7.062815 6.674326 46 H 4.600254 5.557912 4.405686 5.942671 3.805802 47 H 2.671529 8.953387 7.688211 9.097350 8.165965 48 H 2.673887 8.037979 6.623028 8.282046 6.066588 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969675 4.804739 0.000000 39 H 3.118174 4.670085 2.432359 0.000000 40 H 4.977643 6.169030 6.054523 4.949560 0.000000 41 H 4.493121 6.262729 4.787556 2.503785 4.296846 42 H 6.390150 7.160934 4.508423 5.347945 4.604140 43 H 6.817050 5.601258 6.642729 8.325666 9.336501 44 H 7.238827 8.323604 3.674287 4.678566 7.084054 45 H 7.987599 6.718164 7.449232 9.299777 11.177809 46 H 5.511999 4.933253 4.312642 5.976709 9.459295 47 H 9.717386 8.516764 8.798562 10.733989 13.276856 48 H 7.828222 7.209829 6.383642 8.044731 11.889716 41 42 43 44 45 41 H 0.000000 42 H 6.216123 0.000000 43 H 10.467254 7.585154 0.000000 44 H 5.802069 4.162224 9.279742 0.000000 45 H 11.648124 9.216759 2.267009 10.098636 0.000000 46 H 8.453412 7.915317 4.784089 7.358504 4.293677 47 H 13.191755 11.096600 4.714174 11.250853 2.456485 48 H 10.495474 10.065920 6.340638 8.890888 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757728 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740040464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 -0.000001 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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2165 1039. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 2255 2121. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 2 cycles NFock= 2 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000228 -0.000000893 -0.000000667 2 9 0.000000080 -0.000000884 -0.000000338 3 9 0.000000010 0.000000120 -0.000000281 4 8 -0.000000053 0.000000478 0.000000186 5 7 -0.000000004 -0.000000338 0.000000719 6 7 -0.000000032 -0.000000029 -0.000000475 7 7 -0.000000300 -0.000000019 0.000001309 8 7 -0.000000324 -0.000000329 0.000001521 9 7 -0.000000071 0.000001145 0.000000260 10 6 -0.000000056 0.000000000 -0.000000011 11 6 0.000000119 -0.000000202 -0.000000561 12 6 -0.000000071 -0.000000431 0.000000384 13 6 -0.000000007 -0.000000031 -0.000000019 14 6 0.000000102 0.000000328 -0.000000874 15 6 -0.000000005 -0.000000320 -0.000000469 16 6 0.000000117 -0.000000385 -0.000000302 17 6 0.000000022 0.000000465 0.000000035 18 6 0.000000186 -0.000000257 -0.000000184 19 6 0.000000055 -0.000000394 -0.000000301 20 6 0.000000020 0.000000531 -0.000000105 21 6 -0.000000057 -0.000000847 0.000001070 22 6 0.000000031 -0.000000795 -0.000000509 23 6 0.000000022 0.000000066 -0.000000120 24 6 0.000000038 0.000000030 -0.000000258 25 6 -0.000000098 -0.000000080 0.000001397 26 6 0.000000121 -0.000000166 -0.000000267 27 6 0.000000034 0.000000555 -0.000000108 28 6 0.000000049 0.000000148 -0.000000323 29 6 0.000000103 0.000000849 0.000000107 30 6 0.000000036 0.000000615 0.000000032 31 6 -0.000000294 0.000000814 0.000000282 32 1 0.000000143 -0.000000486 -0.000000723 33 1 -0.000000065 -0.000000476 0.000000424 34 1 0.000000022 -0.000000831 0.000000221 35 1 0.000000097 0.000000631 -0.000000779 36 1 0.000000136 0.000000413 -0.000000957 37 1 0.000000197 0.000000211 -0.000001299 38 1 -0.000000092 0.000000406 0.000000496 39 1 -0.000000068 0.000000800 0.000000087 40 1 0.000000096 -0.000000720 -0.000000403 41 1 -0.000000040 0.000000881 -0.000000007 42 1 -0.000000119 -0.000001093 0.000000994 43 1 0.000000105 -0.000001051 -0.000000558 44 1 -0.000000310 0.000000298 0.000001804 45 1 0.000000081 -0.000000578 -0.000000420 46 1 -0.000000063 0.000000723 -0.000000053 47 1 -0.000000024 -0.000000086 -0.000000194 48 1 -0.000000100 0.000001214 0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001804 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000036 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 18 116 DE= -3.32D-11 DEPred=-2.53D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00208 0.00297 0.00372 0.00378 0.00561 Eigenvalues --- 0.00633 0.00961 0.01297 0.01505 0.01696 Eigenvalues --- 0.01824 0.01964 0.02018 0.02068 0.02081 Eigenvalues --- 0.02137 0.02144 0.02171 0.02176 0.02188 Eigenvalues --- 0.02205 0.02211 0.02216 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02457 0.02489 Eigenvalues --- 0.02518 0.02607 0.02888 0.03186 0.03915 Eigenvalues --- 0.04889 0.04950 0.05353 0.05579 0.05641 Eigenvalues --- 0.05717 0.05884 0.06113 0.06649 0.06774 Eigenvalues --- 0.07293 0.08228 0.08426 0.09418 0.12495 Eigenvalues --- 0.14623 0.15106 0.15323 0.15967 0.15993 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16022 Eigenvalues --- 0.16038 0.16060 0.16199 0.16825 0.17324 Eigenvalues --- 0.17840 0.18786 0.21115 0.22024 0.22316 Eigenvalues --- 0.22709 0.23135 0.23284 0.24000 0.24215 Eigenvalues --- 0.24541 0.24811 0.24843 0.25002 0.25111 Eigenvalues --- 0.25525 0.25707 0.25869 0.26913 0.27842 Eigenvalues --- 0.28430 0.28858 0.29468 0.31298 0.31881 Eigenvalues --- 0.32439 0.33122 0.34063 0.34440 0.34510 Eigenvalues --- 0.34534 0.34653 0.34849 0.35126 0.35380 Eigenvalues --- 0.35409 0.35428 0.35482 0.35527 0.35567 Eigenvalues --- 0.35623 0.35750 0.35966 0.36032 0.36067 Eigenvalues --- 0.36499 0.40902 0.42070 0.42492 0.42559 Eigenvalues --- 0.43073 0.44636 0.45501 0.45611 0.46501 Eigenvalues --- 0.46761 0.47041 0.47576 0.47729 0.47893 Eigenvalues --- 0.49020 0.49455 0.50011 0.51813 0.52767 Eigenvalues --- 0.53763 0.54306 0.56526 0.57368 0.61895 Eigenvalues --- 0.64140 0.67155 1.26808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.03614033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08273499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 -0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 -0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 -0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94473 0.00000 0.00000 0.00000 0.00000 1.94473 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 -0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93100 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 -0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 -0.00000 0.00000 -0.00000 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D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.215383D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726706 2.571944 2 9 0 -3.562988 -1.071727 1.753730 3 9 0 -7.004183 -1.083840 -1.411512 4 8 0 -0.860875 0.258433 -1.269401 5 7 0 -2.103452 2.031835 0.710584 6 7 0 1.541896 -1.033027 0.241350 7 7 0 -1.798967 2.729502 -0.403086 8 7 0 -3.482901 3.731117 0.711408 9 7 0 8.620911 0.986202 -1.665601 10 6 0 -1.547674 -0.221125 -0.144933 11 6 0 -0.889167 -1.576760 0.259140 12 6 0 -1.407283 0.798723 1.007982 13 6 0 -3.027265 -0.455957 -0.471873 14 6 0 -0.801479 -2.524468 -0.938157 15 6 0 0.471842 -1.400755 0.874607 16 6 0 -3.961824 -0.867182 0.477992 17 6 0 -3.505982 -0.269881 -1.770083 18 6 0 2.641014 -0.979573 1.066901 19 6 0 -5.299324 -1.084672 0.194700 20 6 0 -4.839756 -0.476114 -2.105841 21 6 0 -3.110428 2.639876 1.357010 22 6 0 2.392181 -1.322860 2.372491 23 6 0 -5.716752 -0.880306 -1.111867 24 6 0 3.933577 -0.568407 0.501218 25 6 0 -2.655863 3.736681 -0.357992 26 6 0 5.117461 -0.612745 1.250842 27 6 0 3.990422 -0.117210 -0.824674 28 6 0 6.322814 -0.213621 0.698901 29 6 0 5.191540 0.283529 -1.386914 30 6 0 6.367424 0.238928 -0.627062 31 6 0 7.609985 0.651002 -1.200516 32 1 0 -1.538709 -2.019639 1.021265 33 1 0 -0.345900 1.022477 1.144172 34 1 0 -1.815379 0.405592 1.939300 35 1 0 -0.137766 -2.106987 -1.696566 36 1 0 -1.789395 -2.680582 -1.379107 37 1 0 -0.406955 -3.493549 -0.621782 38 1 0 -1.036871 1.216804 -1.329806 39 1 0 -2.794834 0.038106 -2.528390 40 1 0 -5.988627 -1.401959 0.967899 41 1 0 -5.200506 -0.328870 -3.117468 42 1 0 -3.527702 2.261433 2.279955 43 1 0 3.074639 -1.355120 3.209630 44 1 0 -2.674825 4.499367 -1.124213 45 1 0 5.104037 -0.970021 2.275501 46 1 0 3.073654 -0.085902 -1.403023 47 1 0 7.234569 -0.252463 1.285420 48 1 0 5.227022 0.633240 -2.413300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429023 0.000000 3 F 8.732542 4.675546 0.000000 4 O 4.610887 4.267325 6.289843 0.000000 5 N 5.067334 3.584759 6.182870 2.934159 0.000000 6 N 2.560373 5.324344 8.704596 3.118260 4.785616 7 N 5.929263 4.713064 6.530909 2.781492 1.348967 8 N 7.147332 4.915299 6.331669 4.781020 2.188708 9 N 9.349953 12.820854 15.763666 9.517924 11.034109 10 C 3.857816 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104542 6.358260 2.388550 3.834090 12 C 3.665464 2.949880 6.381480 2.403528 1.446949 13 C 5.007366 2.370545 4.134372 2.416537 2.905296 14 C 3.915882 4.121000 6.385375 2.803175 5.017307 15 C 1.749067 4.142580 7.824176 3.020895 4.294381 16 C 5.218508 1.352190 3.587912 3.733132 3.451369 17 C 6.245473 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242586 9.959078 4.387960 5.630764 19 C 6.522256 2.333582 2.342320 4.862854 4.493590 20 C 7.387964 4.108671 2.352906 4.131669 4.659337 21 C 5.947331 3.760079 6.057401 4.198784 1.342230 22 C 1.712244 5.992493 10.132495 5.132858 5.850352 23 C 7.481952 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617126 11.115701 5.177405 6.576535 25 C 7.068709 5.329450 6.576869 4.018812 2.086508 26 C 4.705983 8.707109 12.419513 6.546073 7.708908 27 C 4.969021 8.038238 11.052605 4.886099 6.641589 28 C 6.079707 9.978882 13.521093 7.463406 8.720330 29 C 6.287103 9.399049 12.272162 6.053608 7.789286 30 C 6.764803 10.295585 13.459753 7.256810 8.761253 31 C 8.190137 11.684635 14.718291 8.480231 9.995492 32 H 2.772007 2.352179 6.055207 3.300943 4.102425 33 H 3.282718 3.886760 7.436452 2.583465 2.072628 34 H 3.387938 2.295876 6.353742 3.350894 2.058493 35 H 4.374435 4.970759 6.948076 2.510094 5.175725 36 H 4.787456 3.943186 5.453865 3.084153 5.164524 37 H 3.825922 4.633446 7.067799 3.834426 5.931540 38 H 5.200579 4.596394 6.395972 0.976267 2.442347 39 H 6.451722 4.489805 4.497199 2.318145 3.865736 40 H 6.925032 2.571051 2.606560 5.835774 5.191506 41 H 8.343609 5.192482 2.594902 4.753175 5.460645 42 H 5.848576 3.374628 6.074841 4.870514 2.131697 43 H 2.448293 6.801328 11.091042 6.176855 6.673029 44 H 8.005513 6.333125 7.070932 4.614869 3.127565 45 H 4.438825 8.683312 12.657646 7.046673 7.962914 46 H 4.892589 7.414982 10.127129 3.951827 5.979512 47 H 6.782687 10.838716 14.515740 8.504372 9.630529 48 H 7.110079 9.875998 12.391704 6.205762 8.090153 6 7 8 9 10 6 N 0.000000 7 N 5.072799 0.000000 8 N 6.940217 2.254099 0.000000 9 N 7.604353 10.639873 12.636732 0.000000 10 C 3.217739 2.972540 4.483151 10.352303 0.000000 11 C 2.491190 4.450862 5.924995 10.035685 1.560337 12 C 3.555375 2.423311 3.604869 10.380166 1.545644 13 C 4.660357 3.414762 4.374854 11.797661 1.533370 14 C 3.017787 5.374522 7.003102 10.081439 2.547822 15 C 1.296632 4.883451 6.480952 8.863269 2.551359 16 C 5.511301 4.288401 4.629061 12.897877 2.575567 17 C 5.487196 3.711991 4.708112 12.192218 2.545282 18 C 1.375665 5.969215 7.734295 6.862215 4.425934 19 C 6.841574 5.211312 5.172834 14.195850 3.864704 20 C 6.822385 4.735161 5.242017 13.547019 3.840310 21 C 6.031503 2.196793 1.321494 12.226819 3.589340 22 C 2.312736 6.456871 7.925810 7.773997 4.803509 23 C 7.385288 5.374209 5.438717 14.469244 4.330207 24 C 2.450213 6.675031 8.575211 5.392867 5.530120 25 C 6.382046 1.323146 1.351902 11.680779 4.115545 26 C 3.739034 7.857675 9.650199 4.830780 6.820966 27 C 2.823191 6.465178 8.545158 4.833850 5.580623 28 C 4.872161 8.708597 10.569444 3.508802 7.915598 29 C 4.207667 7.471137 9.567379 3.511694 6.871259 30 C 5.065346 8.540671 10.536403 2.591367 7.943103 31 C 6.460390 9.668735 11.670248 1.162168 9.259459 32 H 3.327431 4.964962 6.078411 10.930334 2.143536 33 H 2.933251 2.723847 4.167108 9.396799 2.156988 34 H 4.027897 3.299636 3.917584 11.056607 2.192822 35 H 2.780318 5.274874 7.146448 9.288875 2.819908 36 H 4.054358 5.497428 6.953280 11.040917 2.762344 37 H 3.255332 6.380586 7.964586 10.132131 3.498197 38 H 3.765675 1.930765 4.058495 9.666368 1.931964 39 H 5.256045 3.571034 4.960651 11.487494 2.702495 40 H 7.574481 6.041674 5.717773 15.035864 4.728089 41 H 7.565545 5.319020 5.839002 13.959544 4.710706 42 H 6.380455 3.225883 2.149958 12.836761 3.995459 43 H 3.356149 7.313542 8.666733 7.746663 5.822784 44 H 7.088927 2.102278 2.147719 11.841836 4.951011 45 H 4.102510 8.277243 9.913757 5.632717 7.117907 46 H 2.438707 5.715663 7.875841 5.656006 4.791425 47 H 5.840025 9.661674 11.448256 3.487801 8.898016 48 H 4.837744 7.602618 9.758248 3.493152 7.195272 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074131 0.000000 15 C 1.504035 2.895963 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394543 3.839252 4.483235 17 C 3.559972 3.641991 1.396117 3.617955 4.908802 18 C 3.670325 4.422049 5.896727 4.272905 2.218035 19 C 4.437994 4.399613 2.449868 4.856643 5.819668 20 C 4.734101 4.806556 2.440365 4.676208 6.160446 21 C 4.890740 2.532265 3.596653 6.104874 5.421445 22 C 3.911260 4.560583 6.181611 4.754336 2.436683 23 C 5.066585 5.087674 2.796963 5.185880 6.520402 24 C 4.932974 5.536302 7.029429 5.321535 3.579921 25 C 5.633358 3.472238 4.210597 6.555709 6.139632 26 C 6.163795 6.680082 8.326397 6.593955 4.726974 27 C 5.207237 5.773454 7.034710 5.363775 4.112839 28 C 7.352836 7.802228 9.426208 7.666519 5.972774 29 C 6.568498 7.038850 8.302583 6.633439 5.497894 30 C 7.532608 7.964471 9.421631 7.689364 6.300909 31 C 8.906688 9.284956 10.719485 8.994730 7.711610 32 H 1.094934 2.821456 2.624950 2.153531 2.108753 33 H 2.799009 1.093227 3.462237 4.138172 2.571657 34 H 2.758718 1.090160 2.832788 4.230012 3.102876 35 H 2.161141 4.167662 3.546121 1.090867 2.735199 36 H 2.170873 4.236717 2.702656 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718686 38 H 3.217230 2.403591 2.737855 3.769074 3.739955 39 H 3.742952 3.874244 2.127765 3.615120 4.931722 40 H 5.151445 5.082649 3.426008 5.639111 6.461142 41 H 5.616615 5.716585 3.426120 5.377870 7.018627 42 H 5.077134 2.872911 3.899642 6.379137 5.602051 43 H 4.946339 5.438191 7.182979 5.796189 3.496994 44 H 6.482404 4.455074 5.010489 7.271747 6.979128 45 H 6.352348 6.865300 8.598279 6.900654 4.858525 46 H 4.548560 5.164717 6.182652 4.602104 3.699441 47 H 8.294703 8.709970 10.413200 8.642012 6.871814 48 H 7.030918 7.466362 8.549196 6.963476 6.128557 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630002 6.807180 0.000000 19 C 1.384363 2.782145 7.988789 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714432 4.289739 6.801739 4.473756 4.969035 22 C 6.646062 7.284092 1.372708 7.997421 8.548294 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901087 7.784277 1.469617 9.252402 9.152958 25 C 4.857979 4.332348 7.233968 5.526192 5.056877 26 C 9.115670 9.143703 2.510216 10.480818 10.508670 27 C 8.093059 7.557325 2.478433 9.395450 8.929851 28 C 10.307750 10.134311 3.778591 11.665634 11.512534 29 C 9.412018 8.723529 3.757901 10.697275 10.085673 30 C 10.446913 9.952363 4.270877 11.770311 11.326913 31 C 11.791058 11.168578 5.700055 13.099979 12.533397 32 H 2.737661 3.837113 4.307424 3.962272 4.801893 33 H 4.133946 4.488784 3.596642 5.466075 5.744832 34 H 2.891816 4.132060 4.747547 4.171617 5.127127 35 H 4.570474 3.837348 4.077920 5.591394 4.993592 36 H 3.384772 2.985132 5.338999 4.164540 3.833082 37 H 4.554602 4.616773 4.296725 5.514036 5.563907 38 H 4.020757 2.915576 4.908678 5.078328 4.234399 39 H 3.349589 1.084259 6.596229 3.866306 2.150506 40 H 2.152655 3.865446 8.640539 1.083350 3.409542 41 H 3.840761 2.165719 8.911891 3.398744 1.084071 42 H 3.636450 4.776068 7.073096 4.322425 5.333935 43 H 7.563845 8.323452 2.218186 8.904280 9.574160 44 H 5.746588 4.884024 7.942161 6.309439 5.514157 45 H 9.242914 9.538834 2.743590 10.610033 10.877459 46 H 7.324382 6.592434 2.662021 8.582367 7.954135 47 H 11.242288 11.166729 4.655877 12.608756 12.543524 48 H 9.749140 8.803108 4.626057 10.979838 10.132385 21 22 23 24 25 21 C 0.000000 22 C 6.856615 0.000000 23 C 5.027918 8.836933 0.000000 24 C 7.787391 2.539047 9.789187 0.000000 25 C 2.085868 7.650963 5.590522 7.917876 0.000000 26 C 8.848105 3.031420 11.092075 1.401956 9.051542 27 C 7.923593 3.772245 9.741356 1.401714 7.696971 28 C 9.877327 4.413750 12.193214 2.423510 9.866030 29 C 9.055615 4.954798 10.973650 2.423491 8.635084 30 C 9.976511 5.219105 12.145576 2.801503 9.681239 31 C 11.199277 6.624801 13.414718 4.230701 10.752623 32 H 4.928904 4.214641 4.827460 5.685282 6.023753 33 H 3.209967 3.808735 6.128323 4.610665 3.867729 34 H 2.647307 4.569328 5.117017 6.005602 4.132810 35 H 6.379165 4.855173 5.742099 4.875789 6.502388 36 H 6.126886 5.779573 4.328573 6.383519 6.555510 37 H 6.988797 4.638181 5.938279 5.353299 7.576503 38 H 3.680184 5.649362 5.132899 5.589721 3.148863 39 H 4.686699 7.264708 3.374555 7.403912 4.290617 40 H 4.977135 8.498063 2.161358 9.968086 6.266652 41 H 5.762190 9.422131 2.143135 9.827703 5.533409 42 H 1.081279 6.921036 5.115361 8.175732 3.145668 43 H 7.592578 1.080552 9.807616 2.948251 8.455355 44 H 3.131122 8.473477 6.180158 8.485007 1.081269 45 H 9.019557 2.736433 11.338950 2.163180 9.450099 46 H 7.300035 4.031002 8.831029 2.144392 6.966462 47 H 10.741960 5.077027 13.186277 3.407542 10.790493 48 H 9.367759 5.896308 11.124331 3.407547 8.717541 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807103 6.131722 8.072741 7.510004 8.386003 33 H 5.703827 4.896829 6.796908 6.133163 6.987127 34 H 7.040970 6.451372 8.255434 7.757288 8.577428 35 H 6.207848 4.664905 7.145781 5.849099 6.997475 36 H 7.674453 6.347011 8.729945 7.584159 8.696138 37 H 6.505761 5.547770 7.602100 6.796683 7.734574 38 H 6.919739 5.225746 7.767028 6.298203 7.501578 39 H 8.792645 6.997604 9.675240 8.071268 9.359613 40 H 11.137688 10.219849 12.371583 11.549119 12.566161 41 H 11.208173 9.474959 12.139392 10.552936 11.846582 42 H 9.168360 8.474601 10.279022 9.663499 10.509748 43 H 2.925934 4.318181 4.261152 5.319272 5.301285 44 H 9.617395 8.113447 10.319569 8.928718 10.008035 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302510 3.269918 0.000000 34 H 9.937613 2.607887 1.781051 0.000000 35 H 8.238945 3.058901 4.231625 4.727257 0.000000 36 H 9.973951 2.502294 4.707787 4.531773 1.776983 37 H 9.043427 2.480501 4.849414 4.872997 1.774873 38 H 8.666312 4.031618 2.575999 3.457050 3.462729 39 H 10.507100 4.290946 4.522607 4.588533 3.514736 40 H 13.922604 4.492899 6.144048 4.650468 6.467535 41 H 12.990132 5.778977 6.599614 6.129390 5.550855 42 H 11.779442 4.885486 3.598455 2.547988 6.810835 43 H 6.636511 5.149127 4.649643 5.350339 5.912326 44 H 10.981487 6.956383 4.760066 5.184858 7.099871 45 H 4.581505 6.841116 5.912002 7.062837 6.674317 46 H 4.600254 5.557914 4.405685 5.942671 3.805808 47 H 2.671529 8.953385 7.688234 9.097371 8.165955 48 H 2.673887 8.037980 6.623034 8.282051 6.066589 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969678 4.804739 0.000000 39 H 3.118177 4.670086 2.432359 0.000000 40 H 4.977636 6.169027 6.054524 4.949560 0.000000 41 H 4.493120 6.262728 4.787557 2.503785 4.296846 42 H 6.390146 7.160933 4.508421 5.347940 4.604138 43 H 6.817051 5.601259 6.642724 8.325663 9.336506 44 H 7.238828 8.323603 3.674286 4.678564 7.084057 45 H 7.987589 6.718146 7.449241 9.299777 11.177816 46 H 5.512004 4.933258 4.312635 5.976703 9.459292 47 H 9.717376 8.516746 8.798572 10.733989 13.276862 48 H 7.828224 7.209828 6.383640 8.044726 11.889715 41 42 43 44 45 41 H 0.000000 42 H 6.216117 0.000000 43 H 10.467253 7.585161 0.000000 44 H 5.802068 4.162224 9.279739 0.000000 45 H 11.648124 9.216791 2.267014 10.098661 0.000000 46 H 8.453406 7.915315 4.784087 7.358494 4.293677 47 H 13.191753 11.096633 4.714176 11.250881 2.456485 48 H 10.495468 10.065926 6.340636 8.890888 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757729 0.0628114 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1738144524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3495 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2890 1207. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000048 -0.000001001 -0.000000555 2 9 0.000000095 -0.000000885 -0.000000277 3 9 0.000000110 0.000000137 -0.000000232 4 8 -0.000000036 0.000000393 0.000000157 5 7 -0.000000078 -0.000000448 0.000000885 6 7 0.000000121 -0.000000018 -0.000000289 7 7 -0.000000091 0.000000114 0.000000957 8 7 -0.000000082 -0.000000580 0.000001480 9 7 -0.000000062 0.000001147 0.000000259 10 6 0.000000075 -0.000000057 -0.000000092 11 6 0.000000089 -0.000000146 -0.000000526 12 6 -0.000000028 -0.000000509 0.000000365 13 6 0.000000094 0.000000039 -0.000000109 14 6 0.000000145 0.000000312 -0.000000922 15 6 0.000000206 -0.000000270 -0.000000566 16 6 -0.000000009 -0.000000450 -0.000000125 17 6 -0.000000103 0.000000463 -0.000000117 18 6 -0.000000006 -0.000000215 -0.000000572 19 6 0.000000047 -0.000000388 -0.000000293 20 6 -0.000000016 0.000000506 -0.000000020 21 6 -0.000000317 -0.000000530 0.000001123 22 6 0.000000154 -0.000000748 -0.000000562 23 6 -0.000000022 0.000000101 -0.000000309 24 6 -0.000000008 0.000000033 -0.000000259 25 6 -0.000000356 0.000000001 0.000001619 26 6 -0.000000020 -0.000000195 -0.000000292 27 6 -0.000000021 0.000000535 -0.000000046 28 6 0.000000043 0.000000096 -0.000000098 29 6 -0.000000137 0.000000805 0.000000065 30 6 -0.000000047 0.000000609 0.000000001 31 6 -0.000000028 0.000000910 0.000000160 32 1 0.000000097 -0.000000485 -0.000000698 33 1 -0.000000023 -0.000000456 0.000000429 34 1 -0.000000014 -0.000000857 0.000000247 35 1 0.000000086 0.000000639 -0.000000752 36 1 0.000000114 0.000000417 -0.000000957 37 1 0.000000185 0.000000213 -0.000001279 38 1 -0.000000127 0.000000455 0.000000540 39 1 -0.000000033 0.000000797 0.000000108 40 1 0.000000080 -0.000000723 -0.000000394 41 1 -0.000000026 0.000000879 0.000000022 42 1 -0.000000080 -0.000001092 0.000000955 43 1 0.000000160 -0.000001054 -0.000000470 44 1 -0.000000265 0.000000220 0.000001816 45 1 0.000000086 -0.000000562 -0.000000388 46 1 0.000000020 0.000000692 -0.000000017 47 1 0.000000052 -0.000000056 -0.000000160 48 1 -0.000000073 0.000001212 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001816 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000034 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 20 117 DE= 3.55D-11 DEPred=-2.22D-12 R=-1.60D+01 Trust test=-1.60D+01 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00223 0.00287 0.00376 0.00376 0.00563 Eigenvalues --- 0.00644 0.00961 0.01314 0.01505 0.01694 Eigenvalues --- 0.01825 0.01977 0.02024 0.02068 0.02082 Eigenvalues --- 0.02137 0.02145 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02222 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02606 0.02889 0.03184 0.03918 Eigenvalues --- 0.04911 0.04949 0.05380 0.05583 0.05641 Eigenvalues --- 0.05719 0.05887 0.06120 0.06654 0.06771 Eigenvalues --- 0.07292 0.08284 0.08428 0.09440 0.12531 Eigenvalues --- 0.14853 0.15067 0.15417 0.15984 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16021 Eigenvalues --- 0.16042 0.16067 0.16209 0.16854 0.17403 Eigenvalues --- 0.17865 0.18882 0.21200 0.22048 0.22352 Eigenvalues --- 0.22719 0.23155 0.23322 0.24058 0.24247 Eigenvalues --- 0.24548 0.24822 0.24857 0.25001 0.25131 Eigenvalues --- 0.25622 0.25774 0.25871 0.26912 0.27822 Eigenvalues --- 0.28426 0.28865 0.29499 0.31336 0.31986 Eigenvalues --- 0.32431 0.33140 0.34121 0.34460 0.34513 Eigenvalues --- 0.34548 0.34676 0.34854 0.35331 0.35378 Eigenvalues --- 0.35412 0.35427 0.35490 0.35529 0.35593 Eigenvalues --- 0.35638 0.35751 0.35961 0.36024 0.36069 Eigenvalues --- 0.36505 0.41232 0.42091 0.42517 0.42580 Eigenvalues --- 0.43121 0.44586 0.45485 0.45612 0.46475 Eigenvalues --- 0.46764 0.47329 0.47664 0.47754 0.47908 Eigenvalues --- 0.49133 0.49457 0.50107 0.51905 0.52806 Eigenvalues --- 0.53793 0.54306 0.56675 0.57370 0.61995 Eigenvalues --- 0.64183 0.67167 1.26915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.19635670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22603201D-03 Skip linear search -- no minimum in search direction. 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 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90645 0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 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2.25213 0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 -0.00000 -0.00000 2.12735 A63 2.12710 -0.00000 0.00000 0.00000 0.00000 2.12710 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 -0.00000 -0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 -0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A71 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A72 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 -0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13048 0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.786090D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726720 2.571937 2 9 0 -3.562986 -1.071724 1.753731 3 9 0 -7.004186 -1.083829 -1.411505 4 8 0 -0.860876 0.258431 -1.269405 5 7 0 -2.103445 2.031832 0.710585 6 7 0 1.541895 -1.033031 0.241346 7 7 0 -1.798963 2.729500 -0.403085 8 7 0 -3.482893 3.731116 0.711415 9 7 0 8.620908 0.986213 -1.665594 10 6 0 -1.547673 -0.221128 -0.144936 11 6 0 -0.889168 -1.576764 0.259135 12 6 0 -1.407277 0.798719 1.007980 13 6 0 -3.027265 -0.455956 -0.471874 14 6 0 -0.801482 -2.524470 -0.938164 15 6 0 0.471841 -1.400762 0.874601 16 6 0 -3.961824 -0.867179 0.477993 17 6 0 -3.505984 -0.269880 -1.770082 18 6 0 2.641013 -0.979578 1.066898 19 6 0 -5.299325 -1.084665 0.194704 20 6 0 -4.839759 -0.476109 -2.105838 21 6 0 -3.110419 2.639874 1.357016 22 6 0 2.392179 -1.322871 2.372486 23 6 0 -5.716754 -0.880298 -1.111862 24 6 0 3.933575 -0.568408 0.501218 25 6 0 -2.655858 3.736680 -0.357988 26 6 0 5.117454 -0.612720 1.250851 27 6 0 3.990424 -0.117233 -0.824682 28 6 0 6.322806 -0.213594 0.698911 29 6 0 5.191543 0.283509 -1.386920 30 6 0 6.367422 0.238934 -0.627059 31 6 0 7.609983 0.651011 -1.200511 32 1 0 -1.538711 -2.019643 1.021259 33 1 0 -0.345894 1.022471 1.144166 34 1 0 -1.815371 0.405588 1.939299 35 1 0 -0.137767 -2.106988 -1.696572 36 1 0 -1.789398 -2.680581 -1.379115 37 1 0 -0.406960 -3.493552 -0.621792 38 1 0 -1.036871 1.216802 -1.329809 39 1 0 -2.794837 0.038106 -2.528391 40 1 0 -5.988627 -1.401950 0.967905 41 1 0 -5.200510 -0.328864 -3.117464 42 1 0 -3.527691 2.261430 2.279961 43 1 0 3.074637 -1.355136 3.209625 44 1 0 -2.674822 4.499366 -1.124207 45 1 0 5.104026 -0.969976 2.275517 46 1 0 3.073660 -0.085943 -1.403038 47 1 0 7.234558 -0.252415 1.285439 48 1 0 5.227029 0.633202 -2.413312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732539 4.675546 0.000000 4 O 4.610889 4.267325 6.289843 0.000000 5 N 5.067335 3.584756 6.182870 2.934159 0.000000 6 N 2.560374 5.324342 8.704597 3.118260 4.785611 7 N 5.929266 4.713061 6.530906 2.781492 1.348967 8 N 7.147332 4.915294 6.331666 4.781021 2.188708 9 N 9.349953 12.820849 15.763667 9.517923 11.034097 10 C 3.857817 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104543 6.358260 2.388551 3.834090 12 C 3.665464 2.949879 6.381481 2.403528 1.446949 13 C 5.007366 2.370545 4.134372 2.416537 2.905296 14 C 3.915881 4.121004 6.385377 2.803174 5.017307 15 C 1.749067 4.142580 7.824175 3.020897 4.294380 16 C 5.218506 1.352190 3.587912 3.733132 3.451367 17 C 6.245472 3.614341 3.609503 2.743426 3.663155 18 C 2.536987 6.242582 9.959077 4.387961 5.630757 19 C 6.522254 2.333582 2.342320 4.862854 4.493588 20 C 7.387962 4.108671 2.352906 4.131669 4.659338 21 C 5.947330 3.760075 6.057400 4.198785 1.342230 22 C 1.712244 5.992489 10.132493 5.132860 5.850349 23 C 7.481950 3.589845 1.337420 4.990098 4.985762 24 C 3.978311 7.617122 11.115701 5.177405 6.576526 25 C 7.068711 5.329445 6.576866 4.018813 2.086508 26 C 4.705983 8.707101 12.419511 6.546068 7.708886 27 C 4.969022 8.038239 11.052608 4.886104 6.641594 28 C 6.079707 9.978874 13.521091 7.463401 8.720309 29 C 6.287104 9.399049 12.272165 6.053611 7.789288 30 C 6.764803 10.295581 13.459754 7.256809 8.761242 31 C 8.190137 11.684631 14.718292 8.480230 9.995481 32 H 2.772007 2.352181 6.055205 3.300942 4.102425 33 H 3.282722 3.886760 7.436452 2.583464 2.072628 34 H 3.387936 2.295876 6.353743 3.350894 2.058493 35 H 4.374434 4.970763 6.948081 2.510093 5.175725 36 H 4.787455 3.943192 5.453869 3.084150 5.164524 37 H 3.825921 4.633450 7.067801 3.834425 5.931539 38 H 5.200583 4.596393 6.395970 0.976267 2.442348 39 H 6.451722 4.489805 4.497199 2.318145 3.865739 40 H 6.925030 2.571052 2.606559 5.835774 5.191504 41 H 8.343608 5.192482 2.594902 4.753175 5.460647 42 H 5.848573 3.374624 6.074842 4.870514 2.131697 43 H 2.448293 6.801323 11.091039 6.176858 6.673027 44 H 8.005515 6.333121 7.070927 4.614869 3.127565 45 H 4.438825 8.683301 12.657642 7.046666 7.962883 46 H 4.892589 7.414987 10.127134 3.951838 5.979532 47 H 6.782687 10.838705 14.515737 8.504366 9.630501 48 H 7.110079 9.876000 12.391708 6.205768 8.090164 6 7 8 9 10 6 N 0.000000 7 N 5.072796 0.000000 8 N 6.940213 2.254099 0.000000 9 N 7.604354 10.639863 12.636718 0.000000 10 C 3.217737 2.972540 4.483151 10.352300 0.000000 11 C 2.491190 4.450862 5.924994 10.035685 1.560337 12 C 3.555369 2.423311 3.604869 10.380156 1.545644 13 C 4.660356 3.414761 4.374853 11.797659 1.533370 14 C 3.017789 5.374521 7.003102 10.081442 2.547822 15 C 1.296632 4.883451 6.480950 8.863269 2.551358 16 C 5.511300 4.288399 4.629058 12.897875 2.575567 17 C 5.487196 3.711991 4.708113 12.192219 2.545282 18 C 1.375665 5.969212 7.734289 6.862215 4.425932 19 C 6.841573 5.211309 5.172830 14.195849 3.864704 20 C 6.822385 4.735160 5.242018 13.547020 3.840310 21 C 6.031498 2.196794 1.321494 12.226806 3.589340 22 C 2.312736 6.456871 7.925806 7.773997 4.803508 23 C 7.385289 5.374207 5.438715 14.469245 4.330207 24 C 2.450213 6.675025 8.575202 5.392867 5.530118 25 C 6.382043 1.323146 1.351902 11.680769 4.115545 26 C 3.739035 7.857656 9.650174 4.830780 6.820959 27 C 2.823189 6.465187 8.545165 4.833850 5.580625 28 C 4.872162 8.708578 10.569419 3.508802 7.915591 29 C 4.207666 7.471143 9.567384 3.511695 6.871260 30 C 5.065346 8.540663 10.536391 2.591367 7.943099 31 C 6.460390 9.668726 11.670235 1.162168 9.259456 32 H 3.327431 4.964962 6.078411 10.930334 2.143536 33 H 2.933244 2.723847 4.167108 9.396787 2.156988 34 H 4.027890 3.299636 3.917584 11.056595 2.192822 35 H 2.780320 5.274874 7.146449 9.288878 2.819908 36 H 4.054359 5.497427 6.953280 11.040920 2.762343 37 H 3.255335 6.380586 7.964586 10.132138 3.498196 38 H 3.765675 1.930766 4.058496 9.666365 1.931964 39 H 5.256046 3.571035 4.960654 11.487496 2.702495 40 H 7.574480 6.041670 5.717767 15.035862 4.728089 41 H 7.565546 5.319020 5.839004 13.959547 4.710706 42 H 6.380448 3.225883 2.149958 12.836745 3.995459 43 H 3.356149 7.313543 8.666730 7.746664 5.822784 44 H 7.088925 2.102278 2.147719 11.841827 4.951010 45 H 4.102512 8.277215 9.913721 5.632717 7.117898 46 H 2.438704 5.715688 7.875865 5.656007 4.791432 47 H 5.840026 9.661648 11.448222 3.487802 8.898008 48 H 4.837743 7.602634 9.758264 3.493153 7.195276 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074132 0.000000 15 C 1.504035 2.895961 3.866445 2.483987 0.000000 16 C 3.161112 3.095450 1.394543 3.839255 4.483235 17 C 3.559971 3.641992 1.396117 3.617955 4.908802 18 C 3.670325 4.422043 5.896725 4.272907 2.218035 19 C 4.437995 4.399613 2.449868 4.856647 5.819668 20 C 4.734101 4.806557 2.440365 4.676209 6.160446 21 C 4.890739 2.532265 3.596653 6.104874 5.421443 22 C 3.911260 4.560580 6.181610 4.754336 2.436683 23 C 5.066586 5.087674 2.796963 5.185882 6.520401 24 C 4.932974 5.536294 7.029427 5.321538 3.579920 25 C 5.633358 3.472238 4.210595 6.555709 6.139632 26 C 6.163796 6.680064 8.326392 6.593965 4.726975 27 C 5.207236 5.773456 7.034712 5.363770 4.112838 28 C 7.352837 7.802210 9.426204 7.666528 5.972774 29 C 6.568497 7.038850 8.302585 6.633436 5.497893 30 C 7.532609 7.964462 9.421629 7.689367 6.300909 31 C 8.906689 9.284946 10.719484 8.994734 7.711610 32 H 1.094934 2.821457 2.624948 2.153531 2.108754 33 H 2.799009 1.093227 3.462237 4.138170 2.571656 34 H 2.758718 1.090160 2.832790 4.230012 3.102873 35 H 2.161141 4.167660 3.546123 1.090867 2.735198 36 H 2.170873 4.236717 2.702658 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769073 3.739957 39 H 3.742951 3.874245 2.127765 3.615118 4.931722 40 H 5.151447 5.082649 3.426008 5.639116 6.461142 41 H 5.616614 5.716586 3.426120 5.377870 7.018627 42 H 5.077133 2.872910 3.899642 6.379137 5.602048 43 H 4.946339 5.438188 7.182978 5.796188 3.496994 44 H 6.482404 4.455074 5.010487 7.271746 6.979129 45 H 6.352351 6.865275 8.598271 6.900668 4.858527 46 H 4.548557 5.164730 6.182659 4.602091 3.699439 47 H 8.294705 8.709947 10.413193 8.642024 6.871814 48 H 7.030916 7.466368 8.549200 6.963468 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629999 6.807180 0.000000 19 C 1.384363 2.782145 7.988787 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714430 4.289741 6.801732 4.473753 4.969037 22 C 6.646060 7.284091 1.372708 7.997419 8.548293 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901084 7.784277 1.469617 9.252400 9.152959 25 C 4.857975 4.332348 7.233964 5.526188 5.056876 26 C 9.115664 9.143700 2.510216 10.480813 10.508668 27 C 8.093061 7.557329 2.478433 9.395451 8.929854 28 C 10.307745 10.134309 3.778591 11.665630 11.512532 29 C 9.412019 8.723533 3.757900 10.697277 10.085677 30 C 10.446911 9.952363 4.270877 11.770309 11.326914 31 C 11.791055 11.168579 5.700055 13.099977 12.533399 32 H 2.737661 3.837111 4.307425 3.962271 4.801890 33 H 4.133946 4.488784 3.596635 5.466075 5.744832 34 H 2.891817 4.132062 4.747539 4.171618 5.127128 35 H 4.570478 3.837350 4.077921 5.591399 4.993595 36 H 3.384777 2.985131 5.339001 4.164546 3.833083 37 H 4.554604 4.616772 4.296729 5.514039 5.563907 38 H 4.020755 2.915576 4.908678 5.078327 4.234398 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640537 1.083350 3.409542 41 H 3.840761 2.165719 8.911891 3.398744 1.084071 42 H 3.636448 4.776071 7.073087 4.322423 5.333937 43 H 7.563842 8.323451 2.218187 8.904277 9.574159 44 H 5.746584 4.884024 7.942158 6.309434 5.514156 45 H 9.242905 9.538830 2.743590 10.610026 10.877456 46 H 7.324387 6.592441 2.662020 8.582372 7.954141 47 H 11.242281 11.166726 4.655877 12.608750 12.543522 48 H 9.749144 8.803114 4.626057 10.979842 10.132390 21 22 23 24 25 21 C 0.000000 22 C 6.856610 0.000000 23 C 5.027918 8.836931 0.000000 24 C 7.787381 2.539047 9.789186 0.000000 25 C 2.085868 7.650962 5.590519 7.917869 0.000000 26 C 8.848080 3.031419 11.092073 1.401956 9.051520 27 C 7.923598 3.772246 9.741358 1.401714 7.696981 28 C 9.877303 4.413749 12.193212 2.423510 9.866008 29 C 9.055617 4.954798 10.973652 2.423491 8.635091 30 C 9.976498 5.219105 12.145577 2.801503 9.681230 31 C 11.199264 6.624801 13.414719 4.230702 10.752613 32 H 4.928904 4.214641 4.827459 5.685283 6.023752 33 H 3.209968 3.808732 6.128323 4.610655 3.867729 34 H 2.647307 4.569321 5.117018 6.005591 4.132810 35 H 6.379165 4.855173 5.742103 4.875791 6.502388 36 H 6.126887 5.779574 4.328576 6.383521 6.555509 37 H 6.988796 4.638182 5.938281 5.353304 7.576502 38 H 3.680184 5.649364 5.132898 5.589720 3.148863 39 H 4.686702 7.264709 3.374555 7.403912 4.290620 40 H 4.977131 8.498059 2.161357 9.968084 6.266646 41 H 5.762192 9.422130 2.143135 9.827704 5.533409 42 H 1.081279 6.921028 5.115362 8.175720 3.145668 43 H 7.592574 1.080552 9.807614 2.948251 8.455355 44 H 3.131122 8.473477 6.180154 8.485002 1.081269 45 H 9.019521 2.736431 11.338945 2.163181 9.450067 46 H 7.300055 4.031003 8.831035 2.144392 6.966489 47 H 10.741927 5.077026 13.186273 3.407542 10.790462 48 H 9.367771 5.896309 11.124336 3.407547 8.717559 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807104 6.131721 8.072743 7.510003 8.386004 33 H 5.703806 4.896830 6.796887 6.133161 6.987115 34 H 7.040949 6.451371 8.255415 7.757285 8.577416 35 H 6.207857 4.664899 7.145789 5.849095 6.997478 36 H 7.674462 6.347007 8.729953 7.584156 8.696141 37 H 6.505776 5.547764 7.602114 6.796679 7.734580 38 H 6.919730 5.225754 7.767019 6.298209 7.501576 39 H 8.792644 6.997609 9.675239 8.071272 9.359614 40 H 11.137683 10.219850 12.371578 11.549120 12.566159 41 H 11.208173 9.474963 12.139392 10.552940 11.846585 42 H 9.168333 8.474603 10.278996 9.663499 10.509734 43 H 2.925932 4.318183 4.261151 5.319273 5.301286 44 H 9.617374 8.113459 10.319548 8.928727 10.008028 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302497 3.269920 0.000000 34 H 9.937602 2.607889 1.781051 0.000000 35 H 8.238948 3.058901 4.231622 4.727256 0.000000 36 H 9.973954 2.502294 4.707786 4.531775 1.776983 37 H 9.043433 2.480500 4.849413 4.872997 1.774874 38 H 8.666309 4.031617 2.575998 3.457050 3.462728 39 H 10.507102 4.290944 4.522607 4.588534 3.514736 40 H 13.922603 4.492900 6.144048 4.650469 6.467540 41 H 12.990134 5.778974 6.599614 6.129392 5.550858 42 H 11.779427 4.885485 3.598455 2.547988 6.810835 43 H 6.636511 5.149126 4.649642 5.350333 5.912326 44 H 10.981478 6.956383 4.760066 5.184858 7.099871 45 H 4.581505 6.841120 5.911973 7.062809 6.674331 46 H 4.600254 5.557911 4.405699 5.942680 3.805792 47 H 2.671529 8.953387 7.688208 9.097347 8.165967 48 H 2.673887 8.037978 6.623039 8.282054 6.066580 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969676 4.804738 0.000000 39 H 3.118173 4.670084 2.432359 0.000000 40 H 4.977643 6.169031 6.054522 4.949560 0.000000 41 H 4.493119 6.262728 4.787556 2.503785 4.296846 42 H 6.390147 7.160932 4.508422 5.347943 4.604135 43 H 6.817051 5.601259 6.642728 8.325664 9.336502 44 H 7.238826 8.323603 3.674287 4.678566 7.084051 45 H 7.987603 6.718170 7.449228 9.299774 11.177809 46 H 5.511992 4.933240 4.312653 5.976711 9.459297 47 H 9.717388 8.516766 8.798560 10.733987 13.276856 48 H 7.828216 7.209818 6.383652 8.044732 11.889719 41 42 43 44 45 41 H 0.000000 42 H 6.216120 0.000000 43 H 10.467252 7.585154 0.000000 44 H 5.802067 4.162224 9.279741 0.000000 45 H 11.648122 9.216753 2.267008 10.098629 0.000000 46 H 8.453412 7.915332 4.784089 7.358523 4.293677 47 H 13.191752 11.096598 4.714173 11.250850 2.456485 48 H 10.495474 10.065935 6.340639 8.890909 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757729 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740610138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1358. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3495 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1358. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3105 1654. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000168 -0.000000922 -0.000000694 2 9 0.000000071 -0.000000875 -0.000000357 3 9 -0.000000032 0.000000112 -0.000000281 4 8 -0.000000034 0.000000444 0.000000132 5 7 -0.000000170 -0.000000381 0.000000829 6 7 0.000000036 0.000000021 -0.000000394 7 7 -0.000000204 0.000000021 0.000001201 8 7 -0.000000279 -0.000000434 0.000001515 9 7 -0.000000132 0.000001114 0.000000300 10 6 -0.000000027 -0.000000038 0.000000034 11 6 0.000000094 -0.000000149 -0.000000547 12 6 -0.000000026 -0.000000450 0.000000355 13 6 -0.000000047 -0.000000020 -0.000000108 14 6 0.000000110 0.000000291 -0.000000915 15 6 0.000000027 -0.000000324 -0.000000463 16 6 0.000000098 -0.000000409 -0.000000233 17 6 0.000000027 0.000000472 0.000000055 18 6 0.000000104 -0.000000308 -0.000000306 19 6 0.000000056 -0.000000388 -0.000000293 20 6 -0.000000033 0.000000517 -0.000000080 21 6 -0.000000004 -0.000000811 0.000001091 22 6 0.000000106 -0.000000755 -0.000000458 23 6 0.000000104 0.000000090 -0.000000157 24 6 0.000000053 0.000000033 -0.000000220 25 6 -0.000000178 -0.000000025 0.000001456 26 6 0.000000076 -0.000000172 -0.000000273 27 6 -0.000000027 0.000000542 -0.000000071 28 6 -0.000000026 0.000000056 -0.000000074 29 6 -0.000000072 0.000000844 0.000000028 30 6 -0.000000063 0.000000590 0.000000054 31 6 0.000000079 0.000000957 0.000000075 32 1 0.000000155 -0.000000479 -0.000000710 33 1 -0.000000060 -0.000000457 0.000000445 34 1 0.000000001 -0.000000853 0.000000209 35 1 0.000000092 0.000000634 -0.000000771 36 1 0.000000138 0.000000418 -0.000000953 37 1 0.000000187 0.000000204 -0.000001291 38 1 -0.000000079 0.000000444 0.000000509 39 1 -0.000000055 0.000000798 0.000000099 40 1 0.000000102 -0.000000726 -0.000000395 41 1 -0.000000043 0.000000882 -0.000000017 42 1 -0.000000120 -0.000001061 0.000000953 43 1 0.000000106 -0.000001044 -0.000000563 44 1 -0.000000299 0.000000300 0.000001783 45 1 0.000000099 -0.000000589 -0.000000429 46 1 -0.000000042 0.000000733 -0.000000065 47 1 0.000000045 -0.000000091 -0.000000177 48 1 -0.000000081 0.000001243 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001783 RMS 0.000000509 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 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 118 DE= -5.73D-11 DEPred=-3.79D-12 R= 1.51D+01 Trust test= 1.51D+01 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00223 0.00287 0.00376 0.00376 0.00563 Eigenvalues --- 0.00644 0.00961 0.01314 0.01505 0.01694 Eigenvalues --- 0.01825 0.01977 0.02024 0.02068 0.02082 Eigenvalues --- 0.02137 0.02145 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02222 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02606 0.02889 0.03184 0.03918 Eigenvalues --- 0.04911 0.04949 0.05380 0.05583 0.05641 Eigenvalues --- 0.05719 0.05887 0.06120 0.06654 0.06771 Eigenvalues --- 0.07292 0.08284 0.08428 0.09440 0.12531 Eigenvalues --- 0.14853 0.15067 0.15417 0.15984 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16021 Eigenvalues --- 0.16042 0.16067 0.16209 0.16854 0.17403 Eigenvalues --- 0.17865 0.18882 0.21200 0.22048 0.22352 Eigenvalues --- 0.22719 0.23155 0.23322 0.24058 0.24247 Eigenvalues --- 0.24548 0.24822 0.24857 0.25001 0.25131 Eigenvalues --- 0.25622 0.25774 0.25871 0.26912 0.27822 Eigenvalues --- 0.28426 0.28865 0.29499 0.31336 0.31986 Eigenvalues --- 0.32431 0.33140 0.34121 0.34460 0.34513 Eigenvalues --- 0.34548 0.34676 0.34854 0.35331 0.35378 Eigenvalues --- 0.35412 0.35427 0.35490 0.35529 0.35593 Eigenvalues --- 0.35638 0.35751 0.35961 0.36024 0.36069 Eigenvalues --- 0.36505 0.41232 0.42091 0.42517 0.42580 Eigenvalues --- 0.43121 0.44586 0.45485 0.45612 0.46475 Eigenvalues --- 0.46764 0.47329 0.47664 0.47754 0.47908 Eigenvalues --- 0.49133 0.49457 0.50107 0.51905 0.52806 Eigenvalues --- 0.53793 0.54306 0.56675 0.57370 0.61995 Eigenvalues --- 0.64183 0.67167 1.26915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.27520311D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22603201D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 -0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 -0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 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-3.13561 D102 0.01473 0.00000 0.00000 0.00000 0.00000 0.01473 D103 0.00511 -0.00000 0.00000 0.00000 0.00000 0.00511 D104 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13048 D112 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.924689D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726708 2.571944 2 9 0 -3.562988 -1.071727 1.753731 3 9 0 -7.004183 -1.083840 -1.411511 4 8 0 -0.860875 0.258432 -1.269401 5 7 0 -2.103451 2.031835 0.710582 6 7 0 1.541896 -1.033026 0.241350 7 7 0 -1.798965 2.729502 -0.403088 8 7 0 -3.482900 3.731118 0.711404 9 7 0 8.620910 0.986205 -1.665600 10 6 0 -1.547674 -0.221126 -0.144933 11 6 0 -0.889167 -1.576760 0.259142 12 6 0 -1.407283 0.798723 1.007981 13 6 0 -3.027265 -0.455958 -0.471873 14 6 0 -0.801480 -2.524470 -0.938155 15 6 0 0.471842 -1.400755 0.874607 16 6 0 -3.961824 -0.867182 0.477992 17 6 0 -3.505982 -0.269882 -1.770082 18 6 0 2.641014 -0.979574 1.066901 19 6 0 -5.299324 -1.084672 0.194701 20 6 0 -4.839756 -0.476115 -2.105841 21 6 0 -3.110427 2.639877 1.357008 22 6 0 2.392181 -1.322862 2.372490 23 6 0 -5.716752 -0.880306 -1.111866 24 6 0 3.933577 -0.568407 0.501218 25 6 0 -2.655861 3.736681 -0.357995 26 6 0 5.117461 -0.612749 1.250840 27 6 0 3.990420 -0.117204 -0.824673 28 6 0 6.322814 -0.213625 0.698899 29 6 0 5.191538 0.283535 -1.386912 30 6 0 6.367424 0.238930 -0.627062 31 6 0 7.609984 0.651005 -1.200516 32 1 0 -1.538709 -2.019638 1.021267 33 1 0 -0.345900 1.022477 1.144172 34 1 0 -1.815380 0.405593 1.939299 35 1 0 -0.137766 -2.106990 -1.696564 36 1 0 -1.789396 -2.680583 -1.379105 37 1 0 -0.406957 -3.493550 -0.621779 38 1 0 -1.036870 1.216803 -1.329806 39 1 0 -2.794834 0.038105 -2.528390 40 1 0 -5.988627 -1.401959 0.967900 41 1 0 -5.200506 -0.328870 -3.117467 42 1 0 -3.527703 2.261435 2.279952 43 1 0 3.074641 -1.355123 3.209629 44 1 0 -2.674822 4.499367 -1.124216 45 1 0 5.104038 -0.970030 2.275498 46 1 0 3.073652 -0.085893 -1.403020 47 1 0 7.234571 -0.252471 1.285418 48 1 0 5.227020 0.633250 -2.413297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429024 0.000000 3 F 8.732543 4.675545 0.000000 4 O 4.610888 4.267325 6.289843 0.000000 5 N 5.067337 3.584760 6.182870 2.934159 0.000000 6 N 2.560373 5.324343 8.704596 3.118259 4.785614 7 N 5.929266 4.713065 6.530910 2.781492 1.348967 8 N 7.147335 4.915300 6.331668 4.781020 2.188708 9 N 9.349953 12.820853 15.763667 9.517923 11.034107 10 C 3.857817 2.896539 5.667626 1.402176 2.473181 11 C 2.833109 3.104541 6.358261 2.388551 3.834090 12 C 3.665466 2.949880 6.381480 2.403528 1.446949 13 C 5.007368 2.370545 4.134372 2.416537 2.905296 14 C 3.915880 4.120999 6.385375 2.803176 5.017307 15 C 1.749067 4.142580 7.824176 3.020895 4.294381 16 C 5.218509 1.352190 3.587912 3.733133 3.451369 17 C 6.245474 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242585 9.959078 4.387960 5.630764 19 C 6.522257 2.333582 2.342320 4.862854 4.493590 20 C 7.387965 4.108671 2.352906 4.131669 4.659336 21 C 5.947334 3.760080 6.057400 4.198784 1.342230 22 C 1.712244 5.992493 10.132496 5.132859 5.850354 23 C 7.481952 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617126 11.115701 5.177405 6.576534 25 C 7.068711 5.329451 6.576870 4.018812 2.086508 26 C 4.705983 8.707110 12.419513 6.546073 7.708909 27 C 4.969021 8.038237 11.052605 4.886097 6.641585 28 C 6.079707 9.978882 13.521093 7.463406 8.720331 29 C 6.287103 9.399048 12.272162 6.053606 7.789282 30 C 6.764803 10.295585 13.459753 7.256809 8.761251 31 C 8.190137 11.684635 14.718291 8.480231 9.995490 32 H 2.772006 2.352178 6.055207 3.300943 4.102425 33 H 3.282721 3.886760 7.436452 2.583466 2.072628 34 H 3.387941 2.295875 6.353740 3.350894 2.058493 35 H 4.374434 4.970759 6.948077 2.510094 5.175726 36 H 4.787455 3.943185 5.453865 3.084153 5.164524 37 H 3.825920 4.633445 7.067798 3.834426 5.931539 38 H 5.200581 4.596395 6.395972 0.976267 2.442347 39 H 6.451723 4.489805 4.497199 2.318145 3.865736 40 H 6.925033 2.571051 2.606560 5.835774 5.191506 41 H 8.343610 5.192482 2.594902 4.753175 5.460645 42 H 5.848580 3.374629 6.074840 4.870513 2.131697 43 H 2.448293 6.801328 11.091042 6.176856 6.673032 44 H 8.005515 6.333127 7.070934 4.614869 3.127565 45 H 4.438825 8.683313 12.657647 7.046674 7.962918 46 H 4.892589 7.414981 10.127129 3.951824 5.979505 47 H 6.782687 10.838716 14.515740 8.504373 9.630532 48 H 7.110079 9.875997 12.391703 6.205759 8.090146 6 7 8 9 10 6 N 0.000000 7 N 5.072797 0.000000 8 N 6.940215 2.254099 0.000000 9 N 7.604354 10.639869 12.636728 0.000000 10 C 3.217738 2.972540 4.483151 10.352303 0.000000 11 C 2.491190 4.450862 5.924995 10.035685 1.560337 12 C 3.555374 2.423311 3.604869 10.380165 1.545644 13 C 4.660357 3.414763 4.374854 11.797661 1.533371 14 C 3.017788 5.374522 7.003102 10.081441 2.547822 15 C 1.296632 4.883450 6.480952 8.863269 2.551359 16 C 5.511301 4.288403 4.629062 12.897877 2.575567 17 C 5.487196 3.711992 4.708111 12.192218 2.545282 18 C 1.375665 5.969215 7.734295 6.862215 4.425934 19 C 6.841573 5.211313 5.172834 14.195850 3.864704 20 C 6.822385 4.735162 5.242016 13.547019 3.840310 21 C 6.031502 2.196793 1.321494 12.226817 3.589340 22 C 2.312736 6.456872 7.925812 7.773997 4.803509 23 C 7.385288 5.374210 5.438717 14.469244 4.330207 24 C 2.450213 6.675029 8.575210 5.392867 5.530120 25 C 6.382044 1.323146 1.351902 11.680775 4.115545 26 C 3.739033 7.857676 9.650201 4.830780 6.820966 27 C 2.823191 6.465172 8.545152 4.833850 5.580621 28 C 4.872161 8.708597 10.569445 3.508803 7.915598 29 C 4.207667 7.471131 9.567373 3.511695 6.871257 30 C 5.065346 8.540668 10.536400 2.591367 7.943102 31 C 6.460390 9.668732 11.670245 1.162167 9.259458 32 H 3.327431 4.964962 6.078411 10.930334 2.143536 33 H 2.933250 2.723847 4.167108 9.396798 2.156988 34 H 4.027897 3.299636 3.917584 11.056607 2.192821 35 H 2.780319 5.274875 7.146449 9.288876 2.819908 36 H 4.054359 5.497429 6.953280 11.040919 2.762343 37 H 3.255334 6.380587 7.964586 10.132134 3.498196 38 H 3.765673 1.930765 4.058495 9.666367 1.931964 39 H 5.256045 3.571034 4.960650 11.487494 2.702495 40 H 7.574480 6.041675 5.717774 15.035864 4.728089 41 H 7.565545 5.319020 5.839001 13.959545 4.710706 42 H 6.380455 3.225883 2.149958 12.836759 3.995459 43 H 3.356149 7.313543 8.666736 7.746663 5.822785 44 H 7.088925 2.102278 2.147719 11.841831 4.951011 45 H 4.102510 8.277247 9.913762 5.632717 7.117908 46 H 2.438707 5.715655 7.875832 5.656007 4.791422 47 H 5.840025 9.661676 11.448259 3.487802 8.898017 48 H 4.837744 7.602610 9.758240 3.493153 7.195270 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074131 0.000000 15 C 1.504035 2.895963 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839251 4.483235 17 C 3.559972 3.641991 1.396117 3.617955 4.908802 18 C 3.670325 4.422049 5.896727 4.272905 2.218035 19 C 4.437994 4.399613 2.449868 4.856643 5.819668 20 C 4.734102 4.806556 2.440365 4.676208 6.160447 21 C 4.890740 2.532265 3.596653 6.104874 5.421445 22 C 3.911260 4.560585 6.181612 4.754335 2.436683 23 C 5.066586 5.087673 2.796963 5.185880 6.520402 24 C 4.932974 5.536302 7.029429 5.321535 3.579920 25 C 5.633358 3.472238 4.210597 6.555709 6.139632 26 C 6.163794 6.680084 8.326397 6.593955 4.726974 27 C 5.207238 5.773451 7.034709 5.363778 4.112839 28 C 7.352836 7.802229 9.426209 7.666519 5.972773 29 C 6.568498 7.038847 8.302582 6.633441 5.497894 30 C 7.532609 7.964470 9.421631 7.689365 6.300909 31 C 8.906689 9.284955 10.719485 8.994732 7.711610 32 H 1.094934 2.821455 2.624950 2.153531 2.108753 33 H 2.799009 1.093227 3.462237 4.138172 2.571657 34 H 2.758718 1.090160 2.832788 4.230012 3.102877 35 H 2.161141 4.167662 3.546121 1.090867 2.735199 36 H 2.170873 4.236717 2.702656 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718686 38 H 3.217230 2.403591 2.737855 3.769074 3.739955 39 H 3.742952 3.874244 2.127765 3.615121 4.931722 40 H 5.151445 5.082649 3.426008 5.639111 6.461142 41 H 5.616615 5.716585 3.426120 5.377871 7.018627 42 H 5.077134 2.872911 3.899641 6.379137 5.602052 43 H 4.946339 5.438193 7.182980 5.796188 3.496994 44 H 6.482404 4.455074 5.010490 7.271747 6.979128 45 H 6.352348 6.865303 8.598279 6.900652 4.858525 46 H 4.548560 5.164712 6.182651 4.602109 3.699441 47 H 8.294703 8.709972 10.413201 8.642012 6.871813 48 H 7.030918 7.466358 8.549194 6.963480 6.128557 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630002 6.807180 0.000000 19 C 1.384363 2.782145 7.988789 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714432 4.289738 6.801740 4.473756 4.969034 22 C 6.646063 7.284093 1.372708 7.997422 8.548295 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901086 7.784277 1.469617 9.252402 9.152958 25 C 4.857980 4.332348 7.233967 5.526194 5.056878 26 C 9.115671 9.143703 2.510216 10.480818 10.508670 27 C 8.093058 7.557325 2.478433 9.395449 8.929850 28 C 10.307750 10.134311 3.778591 11.665634 11.512534 29 C 9.412017 8.723529 3.757901 10.697274 10.085673 30 C 10.446913 9.952363 4.270877 11.770311 11.326913 31 C 11.791057 11.168579 5.700055 13.099979 12.533397 32 H 2.737661 3.837114 4.307424 3.962272 4.801893 33 H 4.133946 4.488784 3.596642 5.466075 5.744832 34 H 2.891815 4.132059 4.747548 4.171616 5.127125 35 H 4.570474 3.837349 4.077920 5.591394 4.993593 36 H 3.384771 2.985132 5.338999 4.164540 3.833083 37 H 4.554601 4.616773 4.296726 5.514035 5.563907 38 H 4.020757 2.915577 4.908677 5.078329 4.234400 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640539 1.083350 3.409542 41 H 3.840761 2.165719 8.911891 3.398744 1.084071 42 H 3.636449 4.776067 7.073097 4.322423 5.333933 43 H 7.563846 8.323453 2.218187 8.904281 9.574161 44 H 5.746590 4.884025 7.942160 6.309441 5.514158 45 H 9.242914 9.538835 2.743590 10.610033 10.877460 46 H 7.324380 6.592433 2.662021 8.582365 7.954135 47 H 11.242289 11.166730 4.655877 12.608756 12.543525 48 H 9.749139 8.803107 4.626057 10.979837 10.132384 21 22 23 24 25 21 C 0.000000 22 C 6.856618 0.000000 23 C 5.027917 8.836934 0.000000 24 C 7.787391 2.539047 9.789186 0.000000 25 C 2.085868 7.650965 5.590523 7.917874 0.000000 26 C 8.848107 3.031420 11.092076 1.401956 9.051543 27 C 7.923589 3.772245 9.741355 1.401714 7.696965 28 C 9.877329 4.413750 12.193215 2.423510 9.866030 29 C 9.055610 4.954797 10.973649 2.423491 8.635078 30 C 9.976509 5.219105 12.145576 2.801503 9.681236 31 C 11.199275 6.624801 13.414718 4.230702 10.752619 32 H 4.928904 4.214641 4.827461 5.685282 6.023753 33 H 3.209967 3.808737 6.128323 4.610665 3.867729 34 H 2.647307 4.569331 5.117016 6.005602 4.132810 35 H 6.379165 4.855172 5.742099 4.875789 6.502388 36 H 6.126886 5.779573 4.328573 6.383520 6.555510 37 H 6.988796 4.638180 5.938279 5.353300 7.576503 38 H 3.680183 5.649362 5.132900 5.589720 3.148863 39 H 4.686697 7.264709 3.374555 7.403912 4.290617 40 H 4.977135 8.498063 2.161358 9.968085 6.266654 41 H 5.762189 9.422132 2.143135 9.827703 5.533409 42 H 1.081279 6.921039 5.115359 8.175732 3.145668 43 H 7.592581 1.080552 9.807617 2.948251 8.455357 44 H 3.131122 8.473478 6.180159 8.485005 1.081269 45 H 9.019562 2.736433 11.338950 2.163180 9.450103 46 H 7.300028 4.031002 8.831028 2.144392 6.966453 47 H 10.741964 5.077027 13.186277 3.407542 10.790495 48 H 9.367752 5.896308 11.124330 3.407547 8.717532 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807102 6.131722 8.072741 7.510004 8.386003 33 H 5.703829 4.896825 6.796909 6.133160 6.987126 34 H 7.040972 6.451370 8.255436 7.757286 8.577427 35 H 6.207847 4.664908 7.145780 5.849101 6.997476 36 H 7.674453 6.347014 8.729945 7.584162 8.696139 37 H 6.505760 5.547775 7.602100 6.796687 7.734576 38 H 6.919739 5.225742 7.767028 6.298200 7.501576 39 H 8.792646 6.997604 9.675241 8.071268 9.359613 40 H 11.137688 10.219848 12.371583 11.549118 12.566161 41 H 11.208173 9.474959 12.139392 10.552936 11.846583 42 H 9.168362 8.474597 10.279024 9.663496 10.509747 43 H 2.925934 4.318181 4.261152 5.319271 5.301285 44 H 9.617396 8.113440 10.319569 8.928711 10.008031 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871878 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302509 3.269917 0.000000 34 H 9.937613 2.607887 1.781051 0.000000 35 H 8.238946 3.058901 4.231626 4.727257 0.000000 36 H 9.973952 2.502294 4.707787 4.531773 1.776983 37 H 9.043430 2.480500 4.849414 4.872996 1.774874 38 H 8.666310 4.031617 2.575999 3.457050 3.462729 39 H 10.507100 4.290947 4.522607 4.588532 3.514737 40 H 13.922604 4.492899 6.144048 4.650467 6.467535 41 H 12.990132 5.778977 6.599614 6.129388 5.550857 42 H 11.779441 4.885485 3.598455 2.547988 6.810835 43 H 6.636510 5.149126 4.649645 5.350342 5.912326 44 H 10.981483 6.956383 4.760065 5.184858 7.099872 45 H 4.581506 6.841116 5.912006 7.062840 6.674314 46 H 4.600254 5.557914 4.405679 5.942667 3.805812 47 H 2.671529 8.953384 7.688237 9.097374 8.165954 48 H 2.673887 8.037981 6.623030 8.282048 6.066593 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969679 4.804739 0.000000 39 H 3.118178 4.670087 2.432359 0.000000 40 H 4.977635 6.169025 6.054524 4.949560 0.000000 41 H 4.493121 6.262729 4.787557 2.503785 4.296846 42 H 6.390145 7.160932 4.508421 5.347938 4.604137 43 H 6.817050 5.601257 6.642725 8.325664 9.336507 44 H 7.238828 8.323604 3.674286 4.678564 7.084059 45 H 7.987587 6.718143 7.449242 9.299778 11.177817 46 H 5.512007 4.933265 4.312629 5.976702 9.459291 47 H 9.717375 8.516745 8.798573 10.733990 13.276863 48 H 7.828227 7.209834 6.383635 8.044725 11.889714 41 42 43 44 45 41 H 0.000000 42 H 6.216115 0.000000 43 H 10.467254 7.585165 0.000000 44 H 5.802069 4.162224 9.279741 0.000000 45 H 11.648124 9.216797 2.267014 10.098665 0.000000 46 H 8.453405 7.915309 4.784086 7.358484 4.293677 47 H 13.191754 11.096637 4.714176 11.250883 2.456485 48 H 10.495467 10.065920 6.340636 8.890877 4.956857 46 47 48 46 H 0.000000 47 H 4.956682 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757728 0.0628114 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1737669497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 945. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1327 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2632 2175. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000136 -0.000000952 -0.000000566 2 9 0.000000096 -0.000000885 -0.000000273 3 9 0.000000103 0.000000139 -0.000000242 4 8 -0.000000055 0.000000417 0.000000181 5 7 -0.000000006 -0.000000421 0.000000850 6 7 0.000000076 -0.000000046 -0.000000376 7 7 -0.000000159 0.000000049 0.000001063 8 7 -0.000000148 -0.000000492 0.000001506 9 7 -0.000000049 0.000001154 0.000000245 10 6 0.000000023 -0.000000045 -0.000000072 11 6 0.000000078 -0.000000156 -0.000000557 12 6 -0.000000058 -0.000000486 0.000000403 13 6 0.000000070 0.000000011 -0.000000042 14 6 0.000000139 0.000000328 -0.000000894 15 6 0.000000119 -0.000000304 -0.000000560 16 6 0.000000008 -0.000000423 -0.000000247 17 6 -0.000000057 0.000000458 -0.000000058 18 6 0.000000048 -0.000000196 -0.000000399 19 6 0.000000075 -0.000000386 -0.000000292 20 6 0.000000015 0.000000519 -0.000000055 21 6 -0.000000271 -0.000000604 0.000001082 22 6 0.000000116 -0.000000792 -0.000000562 23 6 -0.000000061 0.000000075 -0.000000221 24 6 0.000000016 0.000000034 -0.000000258 25 6 -0.000000294 -0.000000019 0.000001552 26 6 0.000000037 -0.000000183 -0.000000292 27 6 0.000000025 0.000000543 -0.000000070 28 6 0.000000071 0.000000159 -0.000000247 29 6 0.000000011 0.000000811 0.000000096 30 6 0.000000001 0.000000620 0.000000008 31 6 -0.000000247 0.000000826 0.000000278 32 1 0.000000106 -0.000000485 -0.000000709 33 1 -0.000000041 -0.000000465 0.000000418 34 1 0.000000015 -0.000000836 0.000000231 35 1 0.000000095 0.000000637 -0.000000763 36 1 0.000000118 0.000000416 -0.000000957 37 1 0.000000194 0.000000212 -0.000001286 38 1 -0.000000117 0.000000444 0.000000515 39 1 -0.000000041 0.000000798 0.000000090 40 1 0.000000084 -0.000000717 -0.000000407 41 1 -0.000000033 0.000000882 0.000000004 42 1 -0.000000079 -0.000001106 0.000000972 43 1 0.000000129 -0.000001054 -0.000000506 44 1 -0.000000276 0.000000241 0.000001811 45 1 0.000000078 -0.000000540 -0.000000398 46 1 -0.000000011 0.000000678 -0.000000036 47 1 -0.000000001 -0.000000038 -0.000000177 48 1 -0.000000079 0.000001185 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001811 RMS 0.000000507 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 0.000000040 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 119 DE= 5.05D-11 DEPred=-4.92D-12 R=-1.02D+01 Trust test=-1.02D+01 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-3.38422297D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390888D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 -0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 -0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 -0.00000 0.00000 0.00000 0.00000 1.94473 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 -0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 -0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93100 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 -0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92267 0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A59 2.25213 0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 -0.00000 0.00000 -0.00000 -0.00000 2.12735 A63 2.12710 -0.00000 0.00000 0.00000 0.00000 2.12710 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 -0.00000 0.00000 0.00000 0.00000 2.12249 A68 2.15643 -0.00000 0.00000 -0.00000 -0.00000 2.15643 A69 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.09996 -0.00000 0.00000 0.00000 0.00000 2.09996 A71 2.07382 0.00000 0.00000 -0.00000 -0.00000 2.07382 A72 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 0.00000 0.00000 -0.00000 -0.00000 2.10384 A75 2.09194 -0.00000 0.00000 0.00000 0.00000 2.09194 A76 2.10118 -0.00000 0.00000 -0.00000 -0.00000 2.10118 A77 2.09006 0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 -0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D3 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 -0.00000 0.00000 0.00000 0.00000 3.13228 D5 -2.79238 0.00000 0.00000 -0.00000 -0.00000 -2.79238 D6 -0.71241 -0.00000 0.00000 -0.00000 -0.00000 -0.71241 D7 1.41114 -0.00000 0.00000 -0.00000 -0.00000 1.41114 D8 3.10118 0.00000 0.00000 -0.00000 -0.00000 3.10118 D9 0.00207 0.00000 0.00000 0.00000 0.00000 0.00207 D10 -0.99656 0.00000 0.00000 0.00000 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0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.379904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740238 -1.726717 2.571936 2 9 0 -3.562986 -1.071727 1.753730 3 9 0 -7.004186 -1.083828 -1.411507 4 8 0 -0.860876 0.258436 -1.269403 5 7 0 -2.103447 2.031831 0.710591 6 7 0 1.541896 -1.033031 0.241344 7 7 0 -1.798966 2.729502 -0.403078 8 7 0 -3.482898 3.731113 0.711423 9 7 0 8.620911 0.986205 -1.665597 10 6 0 -1.547673 -0.221126 -0.144935 11 6 0 -0.889167 -1.576763 0.259132 12 6 0 -1.407278 0.798719 1.007983 13 6 0 -3.027265 -0.455955 -0.471874 14 6 0 -0.801480 -2.524466 -0.938170 15 6 0 0.471841 -1.400761 0.874599 16 6 0 -3.961824 -0.867179 0.477992 17 6 0 -3.505984 -0.269876 -1.770082 18 6 0 2.641013 -0.979577 1.066898 19 6 0 -5.299324 -1.084666 0.194702 20 6 0 -4.839759 -0.476106 -2.105839 21 6 0 -3.110422 2.639870 1.357021 22 6 0 2.392178 -1.322869 2.372485 23 6 0 -5.716754 -0.880297 -1.111864 24 6 0 3.933576 -0.568409 0.501217 25 6 0 -2.655863 3.736680 -0.357980 26 6 0 5.117451 -0.612704 1.250856 27 6 0 3.990429 -0.117252 -0.824689 28 6 0 6.322805 -0.213579 0.698916 29 6 0 5.191548 0.283488 -1.386927 30 6 0 6.367424 0.238929 -0.627060 31 6 0 7.609985 0.651004 -1.200513 32 1 0 -1.538710 -2.019645 1.021254 33 1 0 -0.345895 1.022471 1.144169 34 1 0 -1.815371 0.405585 1.939301 35 1 0 -0.137767 -2.106981 -1.696577 36 1 0 -1.789396 -2.680577 -1.379120 37 1 0 -0.406957 -3.493548 -0.621800 38 1 0 -1.036873 1.216807 -1.329806 39 1 0 -2.794837 0.038111 -2.528391 40 1 0 -5.988627 -1.401953 0.967902 41 1 0 -5.200510 -0.328859 -3.117465 42 1 0 -3.527694 2.261424 2.279966 43 1 0 3.074636 -1.355135 3.209625 44 1 0 -2.674828 4.499368 -1.124198 45 1 0 5.104021 -0.969943 2.275528 46 1 0 3.073668 -0.085975 -1.403049 47 1 0 7.234554 -0.252387 1.285448 48 1 0 5.227037 0.633167 -2.413324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429019 0.000000 3 F 8.732538 4.675546 0.000000 4 O 4.610887 4.267325 6.289843 0.000000 5 N 5.067331 3.584755 6.182869 2.934159 0.000000 6 N 2.560374 5.324343 8.704597 3.118262 4.785614 7 N 5.929263 4.713059 6.530905 2.781492 1.348967 8 N 7.147328 4.915291 6.331662 4.781020 2.188708 9 N 9.349954 12.820851 15.763669 9.517925 11.034104 10 C 3.857814 2.896539 5.667626 1.402176 2.473181 11 C 2.833110 3.104544 6.358260 2.388550 3.834090 12 C 3.665461 2.949879 6.381481 2.403528 1.446949 13 C 5.007364 2.370545 4.134372 2.416536 2.905295 14 C 3.915883 4.121005 6.385377 2.803174 5.017307 15 C 1.749067 4.142580 7.824175 3.020896 4.294380 16 C 5.218505 1.352190 3.587912 3.733132 3.451366 17 C 6.245471 3.614341 3.609503 2.743426 3.663155 18 C 2.536987 6.242582 9.959077 4.387961 5.630758 19 C 6.522253 2.333582 2.342320 4.862854 4.493588 20 C 7.387961 4.108671 2.352906 4.131668 4.659337 21 C 5.947326 3.760072 6.057398 4.198784 1.342230 22 C 1.712244 5.992488 10.132492 5.132859 5.850347 23 C 7.481948 3.589845 1.337420 4.990098 4.985762 24 C 3.978311 7.617123 11.115701 5.177407 6.576529 25 C 7.068707 5.329443 6.576863 4.018813 2.086508 26 C 4.705983 8.707099 12.419510 6.546067 7.708880 27 C 4.969022 8.038243 11.052610 4.886110 6.641609 28 C 6.079707 9.978873 13.521091 7.463400 8.720305 29 C 6.287104 9.399053 12.272167 6.053617 7.789303 30 C 6.764803 10.295583 13.459755 7.256811 8.761248 31 C 8.190138 11.684633 14.718293 8.480233 9.995487 32 H 2.772007 2.352182 6.055205 3.300942 4.102426 33 H 3.282719 3.886761 7.436452 2.583464 2.072628 34 H 3.387931 2.295876 6.353745 3.350894 2.058493 35 H 4.374436 4.970764 6.948080 2.510092 5.175724 36 H 4.787457 3.943193 5.453869 3.084151 5.164525 37 H 3.825924 4.633452 7.067802 3.834425 5.931539 38 H 5.200581 4.596393 6.395969 0.976267 2.442348 39 H 6.451721 4.489805 4.497199 2.318145 3.865739 40 H 6.925028 2.571052 2.606560 5.835774 5.191503 41 H 8.343607 5.192482 2.594902 4.753175 5.460647 42 H 5.848569 3.374620 6.074840 4.870513 2.131697 43 H 2.448292 6.801322 11.091038 6.176856 6.673025 44 H 8.005512 6.333119 7.070924 4.614869 3.127565 45 H 4.438825 8.683297 12.657641 7.046662 7.962869 46 H 4.892590 7.414994 10.127138 3.951849 5.979556 47 H 6.782687 10.838703 14.515736 8.504363 9.630492 48 H 7.110080 9.876006 12.391712 6.205776 8.090186 6 7 8 9 10 6 N 0.000000 7 N 5.072800 0.000000 8 N 6.940216 2.254099 0.000000 9 N 7.604354 10.639872 12.636730 0.000000 10 C 3.217738 2.972540 4.483150 10.352302 0.000000 11 C 2.491190 4.450862 5.924994 10.035685 1.560337 12 C 3.555372 2.423311 3.604869 10.380161 1.545644 13 C 4.660357 3.414760 4.374851 11.797661 1.533370 14 C 3.017787 5.374521 7.003100 10.081439 2.547822 15 C 1.296632 4.883452 6.480951 8.863269 2.551358 16 C 5.511301 4.288398 4.629055 12.897876 2.575567 17 C 5.487197 3.711991 4.708111 12.192220 2.545281 18 C 1.375665 5.969214 7.734291 6.862216 4.425933 19 C 6.841574 5.211308 5.172826 14.195850 3.864704 20 C 6.822386 4.735159 5.242015 13.547021 3.840310 21 C 6.031501 2.196793 1.321494 12.226815 3.589339 22 C 2.312736 6.456869 7.925805 7.773998 4.803507 23 C 7.385289 5.374206 5.438712 14.469246 4.330207 24 C 2.450213 6.675029 8.575206 5.392867 5.530119 25 C 6.382047 1.323146 1.351902 11.680780 4.115544 26 C 3.739036 7.857650 9.650168 4.830780 6.820957 27 C 2.823189 6.465204 8.545184 4.833850 5.580630 28 C 4.872162 8.708575 10.569416 3.508803 7.915590 29 C 4.207666 7.471160 9.567403 3.511695 6.871265 30 C 5.065346 8.540670 10.536400 2.591367 7.943102 31 C 6.460390 9.668734 11.670245 1.162168 9.259458 32 H 3.327431 4.964962 6.078410 10.930334 2.143536 33 H 2.933247 2.723847 4.167109 9.396792 2.156988 34 H 4.027892 3.299636 3.917584 11.056599 2.192822 35 H 2.780319 5.274873 7.146447 9.288875 2.819907 36 H 4.054358 5.497427 6.953279 11.040917 2.762344 37 H 3.255332 6.380586 7.964585 10.132131 3.498196 38 H 3.765678 1.930766 4.058496 9.666370 1.931964 39 H 5.256047 3.571036 4.960653 11.487497 2.702495 40 H 7.574481 6.041669 5.717763 15.035864 4.728089 41 H 7.565546 5.319019 5.839002 13.959548 4.710706 42 H 6.380451 3.225883 2.149958 12.836754 3.995457 43 H 3.356148 7.313541 8.666729 7.746665 5.822782 44 H 7.088929 2.102278 2.147719 11.841839 4.951010 45 H 4.102514 8.277201 9.913704 5.632716 7.117894 46 H 2.438703 5.715716 7.875894 5.656006 4.791441 47 H 5.840027 9.661639 11.448212 3.487802 8.898005 48 H 4.837742 7.602659 9.758293 3.493152 7.195283 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074132 0.000000 15 C 1.504035 2.895961 3.866445 2.483987 0.000000 16 C 3.161112 3.095450 1.394543 3.839256 4.483235 17 C 3.559971 3.641992 1.396117 3.617954 4.908801 18 C 3.670325 4.422043 5.896726 4.272907 2.218035 19 C 4.437995 4.399613 2.449868 4.856647 5.819668 20 C 4.734100 4.806557 2.440365 4.676208 6.160446 21 C 4.890739 2.532265 3.596651 6.104873 5.421443 22 C 3.911260 4.560578 6.181608 4.754337 2.436683 23 C 5.066585 5.087674 2.796963 5.185882 6.520401 24 C 4.932974 5.536295 7.029428 5.321537 3.579921 25 C 5.633358 3.472238 4.210593 6.555708 6.139633 26 C 6.163797 6.680059 8.326390 6.593968 4.726975 27 C 5.207235 5.773467 7.034716 5.363763 4.112838 28 C 7.352837 7.802207 9.426203 7.666530 5.972775 29 C 6.568496 7.038860 8.302589 6.633428 5.497893 30 C 7.532608 7.964466 9.421631 7.689365 6.300909 31 C 8.906689 9.284950 10.719485 8.994731 7.711610 32 H 1.094934 2.821458 2.624948 2.153531 2.108754 33 H 2.799010 1.093227 3.462237 4.138170 2.571656 34 H 2.758718 1.090160 2.832790 4.230013 3.102872 35 H 2.161141 4.167660 3.546122 1.090867 2.735199 36 H 2.170873 4.236718 2.702658 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718686 38 H 3.217230 2.403591 2.737853 3.769072 3.739957 39 H 3.742950 3.874246 2.127765 3.615117 4.931722 40 H 5.151447 5.082649 3.426008 5.639117 6.461142 41 H 5.616613 5.716586 3.426120 5.377869 7.018626 42 H 5.077132 2.872910 3.899640 6.379136 5.602048 43 H 4.946338 5.438186 7.182977 5.796189 3.496994 44 H 6.482404 4.455074 5.010485 7.271745 6.979129 45 H 6.352353 6.865264 8.598268 6.900677 4.858528 46 H 4.548555 5.164748 6.182665 4.602078 3.699438 47 H 8.294706 8.709941 10.413191 8.642029 6.871815 48 H 7.030915 7.466383 8.549206 6.963458 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630000 6.807180 0.000000 19 C 1.384363 2.782145 7.988788 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714427 4.289739 6.801733 4.473751 4.969035 22 C 6.646059 7.284090 1.372708 7.997418 8.548292 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901085 7.784277 1.469617 9.252401 9.152959 25 C 4.857973 4.332347 7.233966 5.526185 5.056874 26 C 9.115663 9.143699 2.510216 10.480812 10.508667 27 C 8.093065 7.557332 2.478433 9.395455 8.929857 28 C 10.307744 10.134308 3.778591 11.665629 11.512532 29 C 9.412023 8.723536 3.757901 10.697280 10.085679 30 C 10.446912 9.952365 4.270877 11.770311 11.326915 31 C 11.791057 11.168581 5.700055 13.099979 12.533400 32 H 2.737661 3.837110 4.307425 3.962271 4.801890 33 H 4.133947 4.488784 3.596636 5.466075 5.744832 34 H 2.891818 4.132063 4.747538 4.171619 5.127130 35 H 4.570478 3.837348 4.077922 5.591398 4.993593 36 H 3.384778 2.985130 5.339001 4.164546 3.833083 37 H 4.554606 4.616772 4.296727 5.514041 5.563907 38 H 4.020755 2.915575 4.908679 5.078326 4.234398 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640537 1.083350 3.409542 41 H 3.840761 2.165719 8.911891 3.398744 1.084071 42 H 3.636445 4.776069 7.073088 4.322420 5.333935 43 H 7.563841 8.323450 2.218187 8.904276 9.574157 44 H 5.746582 4.884022 7.942160 6.309431 5.514153 45 H 9.242902 9.538828 2.743591 10.610023 10.877454 46 H 7.324393 6.592446 2.662020 8.582377 7.954146 47 H 11.242279 11.166724 4.655877 12.608748 12.543520 48 H 9.749149 8.803118 4.626057 10.979847 10.132394 21 22 23 24 25 21 C 0.000000 22 C 6.856608 0.000000 23 C 5.027915 8.836930 0.000000 24 C 7.787385 2.539048 9.789187 0.000000 25 C 2.085868 7.650961 5.590516 7.917874 0.000000 26 C 8.848074 3.031419 11.092072 1.401956 9.051514 27 C 7.923614 3.772246 9.741361 1.401714 7.697000 28 C 9.877299 4.413749 12.193212 2.423510 9.866005 29 C 9.055633 4.954799 10.973655 2.423491 8.635110 30 C 9.976506 5.219106 12.145578 2.801503 9.681239 31 C 11.199272 6.624802 13.414720 4.230702 10.752623 32 H 4.928904 4.214641 4.827459 5.685283 6.023752 33 H 3.209968 3.808731 6.128323 4.610657 3.867730 34 H 2.647307 4.569319 5.117020 6.005592 4.132810 35 H 6.379164 4.855175 5.742102 4.875791 6.502386 36 H 6.126886 5.779575 4.328576 6.383521 6.555508 37 H 6.988796 4.638184 5.938282 5.353301 7.576502 38 H 3.680184 5.649363 5.132897 5.589723 3.148863 39 H 4.686701 7.264708 3.374555 7.403913 4.290619 40 H 4.977128 8.498059 2.161357 9.968084 6.266643 41 H 5.762191 9.422129 2.143135 9.827704 5.533407 42 H 1.081279 6.921026 5.115360 8.175723 3.145668 43 H 7.592572 1.080552 9.807613 2.948252 8.455354 44 H 3.131122 8.473476 6.180151 8.485007 1.081269 45 H 9.019506 2.736430 11.338943 2.163181 9.450051 46 H 7.300081 4.031004 8.831039 2.144392 6.966519 47 H 10.741918 5.077025 13.186272 3.407542 10.790453 48 H 9.367795 5.896310 11.124339 3.407547 8.717589 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807105 6.131720 8.072744 7.510002 8.386003 33 H 5.703800 4.896843 6.796883 6.133173 6.987120 34 H 7.040944 6.451380 8.255411 7.757294 8.577419 35 H 6.207862 4.664892 7.145792 5.849087 6.997476 36 H 7.674466 6.347000 8.729955 7.584150 8.696139 37 H 6.505781 5.547751 7.602116 6.796666 7.734575 38 H 6.919727 5.225765 7.767018 6.298220 7.501580 39 H 8.792643 6.997612 9.675239 8.071276 9.359616 40 H 11.137682 10.219853 12.371578 11.549123 12.566161 41 H 11.208172 9.474965 12.139392 10.552942 11.846586 42 H 9.168326 8.474618 10.278992 9.663514 10.509740 43 H 2.925931 4.318185 4.261151 5.319275 5.301287 44 H 9.617369 8.113479 10.319545 8.928748 10.008037 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302502 3.269921 0.000000 34 H 9.937605 2.607890 1.781051 0.000000 35 H 8.238946 3.058901 4.231622 4.727256 0.000000 36 H 9.973951 2.502294 4.707787 4.531776 1.776983 37 H 9.043427 2.480501 4.849413 4.872998 1.774873 38 H 8.666314 4.031618 2.575998 3.457050 3.462727 39 H 10.507103 4.290943 4.522607 4.588536 3.514734 40 H 13.922604 4.492900 6.144048 4.650470 6.467540 41 H 12.990135 5.778973 6.599614 6.129393 5.550856 42 H 11.779435 4.885484 3.598456 2.547987 6.810834 43 H 6.636513 5.149126 4.649640 5.350329 5.912328 44 H 10.981490 6.956382 4.760066 5.184858 7.099869 45 H 4.581505 6.841122 5.911960 7.062798 6.674340 46 H 4.600254 5.557909 4.405721 5.942696 3.805777 47 H 2.671529 8.953388 7.688201 9.097340 8.165973 48 H 2.673887 8.037977 6.623057 8.282068 6.066569 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969676 4.804738 0.000000 39 H 3.118172 4.670083 2.432359 0.000000 40 H 4.977643 6.169033 6.054522 4.949560 0.000000 41 H 4.493118 6.262727 4.787555 2.503785 4.296846 42 H 6.390146 7.160932 4.508422 5.347943 4.604132 43 H 6.817051 5.601260 6.642727 8.325663 9.336501 44 H 7.238825 8.323602 3.674287 4.678565 7.084047 45 H 7.987611 6.718182 7.449220 9.299773 11.177807 46 H 5.511980 4.933219 4.312673 5.976716 9.459302 47 H 9.717392 8.516772 8.798556 10.733985 13.276854 48 H 7.828206 7.209800 6.383667 8.044737 11.889723 41 42 43 44 45 41 H 0.000000 42 H 6.216119 0.000000 43 H 10.467251 7.585151 0.000000 44 H 5.802065 4.162224 9.279740 0.000000 45 H 11.648121 9.216738 2.267005 10.098614 0.000000 46 H 8.453415 7.915355 4.784091 7.358555 4.293677 47 H 13.191751 11.096589 4.714173 11.250841 2.456484 48 H 10.495477 10.065958 6.340641 8.890941 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757731 0.0628114 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740586126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3648 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3057 1655. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000089 -0.000000945 -0.000000721 2 9 0.000000067 -0.000000872 -0.000000369 3 9 -0.000000005 0.000000116 -0.000000263 4 8 -0.000000004 0.000000413 0.000000076 5 7 -0.000000234 -0.000000425 0.000000849 6 7 0.000000078 0.000000089 -0.000000371 7 7 -0.000000143 0.000000042 0.000001113 8 7 -0.000000239 -0.000000482 0.000001471 9 7 -0.000000101 0.000001119 0.000000302 10 6 0.000000017 -0.000000019 0.000000067 11 6 0.000000093 -0.000000131 -0.000000494 12 6 -0.000000009 -0.000000422 0.000000336 13 6 -0.000000058 -0.000000013 -0.000000199 14 6 0.000000131 0.000000224 -0.000000965 15 6 0.000000085 -0.000000351 -0.000000403 16 6 0.000000018 -0.000000442 -0.000000137 17 6 0.000000007 0.000000476 0.000000027 18 6 0.000000013 -0.000000364 -0.000000405 19 6 0.000000118 -0.000000379 -0.000000249 20 6 -0.000000069 0.000000505 -0.000000047 21 6 0.000000012 -0.000000800 0.000001139 22 6 0.000000141 -0.000000722 -0.000000439 23 6 0.000000096 0.000000108 -0.000000251 24 6 0.000000061 0.000000045 -0.000000218 25 6 -0.000000250 0.000000024 0.000001538 26 6 0.000000139 -0.000000173 -0.000000253 27 6 -0.000000030 0.000000586 -0.000000169 28 6 -0.000000049 0.000000054 -0.000000059 29 6 -0.000000053 0.000000827 0.000000083 30 6 0.000000009 0.000000622 -0.000000010 31 6 -0.000000071 0.000000921 0.000000110 32 1 0.000000164 -0.000000457 -0.000000714 33 1 -0.000000055 -0.000000457 0.000000457 34 1 -0.000000013 -0.000000874 0.000000190 35 1 0.000000089 0.000000645 -0.000000763 36 1 0.000000139 0.000000427 -0.000000947 37 1 0.000000168 0.000000218 -0.000001280 38 1 -0.000000096 0.000000453 0.000000549 39 1 -0.000000039 0.000000798 0.000000114 40 1 0.000000093 -0.000000731 -0.000000393 41 1 -0.000000047 0.000000881 -0.000000020 42 1 -0.000000129 -0.000001036 0.000000941 43 1 0.000000137 -0.000001040 -0.000000541 44 1 -0.000000282 0.000000278 0.000001779 45 1 0.000000087 -0.000000594 -0.000000418 46 1 -0.000000019 0.000000717 -0.000000047 47 1 0.000000041 -0.000000088 -0.000000165 48 1 -0.000000097 0.000001232 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001779 RMS 0.000000509 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 0.000000025 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= -3.96D-11 DEPred=-1.38D-11 R= 2.87D+00 Trust test= 2.87D+00 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.09010505D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390890D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -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 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.133142D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726717 2.571939 2 9 0 -3.562987 -1.071729 1.753729 3 9 0 -7.004185 -1.083833 -1.411509 4 8 0 -0.860875 0.258433 -1.269402 5 7 0 -2.103449 2.031833 0.710586 6 7 0 1.541895 -1.033028 0.241348 7 7 0 -1.798965 2.729501 -0.403083 8 7 0 -3.482896 3.731117 0.711414 9 7 0 8.620910 0.986207 -1.665598 10 6 0 -1.547674 -0.221127 -0.144934 11 6 0 -0.889167 -1.576762 0.259137 12 6 0 -1.407280 0.798721 1.007982 13 6 0 -3.027265 -0.455957 -0.471874 14 6 0 -0.801481 -2.524469 -0.938162 15 6 0 0.471842 -1.400759 0.874603 16 6 0 -3.961824 -0.867182 0.477992 17 6 0 -3.505983 -0.269878 -1.770082 18 6 0 2.641014 -0.979576 1.066899 19 6 0 -5.299324 -1.084670 0.194701 20 6 0 -4.839758 -0.476109 -2.105840 21 6 0 -3.110423 2.639874 1.357015 22 6 0 2.392180 -1.322869 2.372487 23 6 0 -5.716753 -0.880301 -1.111865 24 6 0 3.933576 -0.568408 0.501218 25 6 0 -2.655860 3.736681 -0.357987 26 6 0 5.117455 -0.612723 1.250849 27 6 0 3.990425 -0.117230 -0.824682 28 6 0 6.322808 -0.213598 0.698909 29 6 0 5.191543 0.283510 -1.386920 30 6 0 6.367423 0.238931 -0.627061 31 6 0 7.609984 0.651006 -1.200514 32 1 0 -1.538710 -2.019641 1.021261 33 1 0 -0.345898 1.022473 1.144171 34 1 0 -1.815377 0.405588 1.939299 35 1 0 -0.137766 -2.106987 -1.696570 36 1 0 -1.789397 -2.680580 -1.379113 37 1 0 -0.406959 -3.493550 -0.621789 38 1 0 -1.036871 1.216804 -1.329806 39 1 0 -2.794836 0.038109 -2.528390 40 1 0 -5.988627 -1.401957 0.967901 41 1 0 -5.200509 -0.328863 -3.117466 42 1 0 -3.527697 2.261431 2.279959 43 1 0 3.074639 -1.355134 3.209626 44 1 0 -2.674822 4.499368 -1.124207 45 1 0 5.104029 -0.969980 2.275515 46 1 0 3.073660 -0.085939 -1.403036 47 1 0 7.234561 -0.252422 1.285435 48 1 0 5.227029 0.633204 -2.413312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732541 4.675545 0.000000 4 O 4.610889 4.267325 6.289843 0.000000 5 N 5.067336 3.584759 6.182870 2.934159 0.000000 6 N 2.560373 5.324342 8.704597 3.118260 4.785613 7 N 5.929266 4.713064 6.530908 2.781492 1.348967 8 N 7.147334 4.915299 6.331668 4.781021 2.188708 9 N 9.349953 12.820852 15.763667 9.517924 11.034104 10 C 3.857817 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104542 6.358261 2.388551 3.834090 12 C 3.665466 2.949880 6.381480 2.403528 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905296 14 C 3.915880 4.121001 6.385376 2.803175 5.017307 15 C 1.749067 4.142580 7.824176 3.020896 4.294381 16 C 5.218508 1.352190 3.587912 3.733133 3.451368 17 C 6.245474 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242584 9.959078 4.387960 5.630761 19 C 6.522256 2.333582 2.342320 4.862854 4.493589 20 C 7.387964 4.108671 2.352906 4.131669 4.659336 21 C 5.947333 3.760079 6.057401 4.198785 1.342230 22 C 1.712244 5.992491 10.132495 5.132859 5.850352 23 C 7.481951 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617124 11.115701 5.177405 6.576531 25 C 7.068711 5.329450 6.576869 4.018813 2.086508 26 C 4.705983 8.707104 12.419511 6.546069 7.708892 27 C 4.969022 8.038240 11.052607 4.886104 6.641597 28 C 6.079707 9.978877 13.521092 7.463402 8.720316 29 C 6.287104 9.399050 12.272164 6.053611 7.789292 30 C 6.764803 10.295583 13.459754 7.256809 8.761248 31 C 8.190137 11.684633 14.718292 8.480231 9.995487 32 H 2.772006 2.352179 6.055207 3.300942 4.102425 33 H 3.282722 3.886760 7.436452 2.583466 2.072628 34 H 3.387939 2.295875 6.353741 3.350894 2.058493 35 H 4.374433 4.970761 6.948079 2.510094 5.175726 36 H 4.787455 3.943187 5.453868 3.084151 5.164524 37 H 3.825920 4.633446 7.067800 3.834426 5.931539 38 H 5.200582 4.596394 6.395971 0.976267 2.442347 39 H 6.451723 4.489805 4.497199 2.318145 3.865736 40 H 6.925031 2.571051 2.606560 5.835774 5.191506 41 H 8.343610 5.192482 2.594902 4.753175 5.460645 42 H 5.848578 3.374628 6.074841 4.870514 2.131697 43 H 2.448293 6.801326 11.091041 6.176857 6.673031 44 H 8.005515 6.333125 7.070931 4.614869 3.127565 45 H 4.438825 8.683304 12.657644 7.046667 7.962890 46 H 4.892590 7.414988 10.127133 3.951838 5.979533 47 H 6.782687 10.838709 14.515738 8.504367 9.630509 48 H 7.110079 9.876002 12.391707 6.205768 8.090167 6 7 8 9 10 6 N 0.000000 7 N 5.072796 0.000000 8 N 6.940214 2.254099 0.000000 9 N 7.604354 10.639868 12.636726 0.000000 10 C 3.217737 2.972540 4.483151 10.352302 0.000000 11 C 2.491190 4.450862 5.924995 10.035685 1.560337 12 C 3.555371 2.423311 3.604869 10.380163 1.545644 13 C 4.660356 3.414762 4.374855 11.797660 1.533371 14 C 3.017789 5.374522 7.003102 10.081441 2.547822 15 C 1.296632 4.883451 6.480951 8.863269 2.551359 16 C 5.511300 4.288401 4.629061 12.897876 2.575567 17 C 5.487196 3.711991 4.708112 12.192219 2.545282 18 C 1.375665 5.969214 7.734292 6.862215 4.425933 19 C 6.841573 5.211311 5.172833 14.195850 3.864704 20 C 6.822386 4.735160 5.242017 13.547020 3.840310 21 C 6.031500 2.196793 1.321494 12.226814 3.589340 22 C 2.312736 6.456871 7.925809 7.773997 4.803509 23 C 7.385289 5.374208 5.438717 14.469245 4.330207 24 C 2.450213 6.675027 8.575206 5.392867 5.530119 25 C 6.382043 1.323146 1.351902 11.680774 4.115545 26 C 3.739035 7.857660 9.650181 4.830780 6.820961 27 C 2.823190 6.465188 8.545168 4.833850 5.580626 28 C 4.872161 8.708583 10.569426 3.508802 7.915593 29 C 4.207666 7.471145 9.567387 3.511695 6.871261 30 C 5.065346 8.540667 10.536397 2.591367 7.943101 31 C 6.460390 9.668731 11.670242 1.162168 9.259458 32 H 3.327431 4.964962 6.078411 10.930334 2.143536 33 H 2.933247 2.723847 4.167108 9.396795 2.156988 34 H 4.027894 3.299636 3.917584 11.056603 2.192821 35 H 2.780319 5.274875 7.146449 9.288876 2.819908 36 H 4.054359 5.497428 6.953280 11.040918 2.762343 37 H 3.255335 6.380587 7.964586 10.132135 3.498196 38 H 3.765674 1.930765 4.058496 9.666367 1.931964 39 H 5.256046 3.571034 4.960652 11.487495 2.702495 40 H 7.574480 6.041673 5.717772 15.035864 4.728089 41 H 7.565546 5.319020 5.839002 13.959546 4.710706 42 H 6.380451 3.225883 2.149958 12.836755 3.995459 43 H 3.356148 7.313544 8.666734 7.746664 5.822785 44 H 7.088924 2.102278 2.147719 11.841831 4.951011 45 H 4.102512 8.277220 9.913728 5.632716 7.117900 46 H 2.438705 5.715687 7.875865 5.656007 4.791432 47 H 5.840026 9.661653 11.448230 3.487801 8.898010 48 H 4.837743 7.602635 9.758267 3.493153 7.195277 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074131 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839253 4.483235 17 C 3.559972 3.641991 1.396117 3.617956 4.908803 18 C 3.670325 4.422046 5.896726 4.272906 2.218035 19 C 4.437994 4.399612 2.449868 4.856644 5.819668 20 C 4.734102 4.806556 2.440365 4.676209 6.160447 21 C 4.890740 2.532265 3.596654 6.104874 5.421444 22 C 3.911260 4.560583 6.181611 4.754336 2.436683 23 C 5.066586 5.087674 2.796963 5.185881 6.520402 24 C 4.932974 5.536298 7.029428 5.321537 3.579920 25 C 5.633358 3.472238 4.210597 6.555709 6.139632 26 C 6.163796 6.680070 8.326393 6.593963 4.726975 27 C 5.207236 5.773460 7.034712 5.363770 4.112838 28 C 7.352837 7.802217 9.426205 7.666526 5.972774 29 C 6.568497 7.038854 8.302586 6.633435 5.497893 30 C 7.532608 7.964468 9.421630 7.689366 6.300909 31 C 8.906689 9.284952 10.719485 8.994732 7.711610 32 H 1.094934 2.821456 2.624949 2.153531 2.108753 33 H 2.799009 1.093227 3.462237 4.138171 2.571656 34 H 2.758718 1.090160 2.832788 4.230012 3.102875 35 H 2.161141 4.167661 3.546122 1.090867 2.735199 36 H 2.170873 4.236717 2.702656 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769074 3.739956 39 H 3.742952 3.874244 2.127765 3.615121 4.931723 40 H 5.151446 5.082649 3.426008 5.639113 6.461142 41 H 5.616615 5.716585 3.426120 5.377871 7.018628 42 H 5.077134 2.872911 3.899643 6.379137 5.602050 43 H 4.946339 5.438192 7.182980 5.796188 3.496994 44 H 6.482404 4.455074 5.010489 7.271747 6.979128 45 H 6.352351 6.865281 8.598273 6.900666 4.858527 46 H 4.548557 5.164732 6.182659 4.602092 3.699440 47 H 8.294705 8.709954 10.413195 8.642022 6.871814 48 H 7.030916 7.466372 8.549200 6.963468 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630001 6.807180 0.000000 19 C 1.384363 2.782145 7.988788 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714432 4.289739 6.801736 4.473756 4.969035 22 C 6.646061 7.284093 1.372708 7.997420 8.548295 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901085 7.784277 1.469617 9.252401 9.152959 25 C 4.857979 4.332348 7.233965 5.526192 5.056877 26 C 9.115666 9.143701 2.510216 10.480815 10.508669 27 C 8.093062 7.557329 2.478433 9.395452 8.929854 28 C 10.307747 10.134310 3.778591 11.665631 11.512533 29 C 9.412020 8.723532 3.757901 10.697277 10.085676 30 C 10.446912 9.952363 4.270877 11.770310 11.326914 31 C 11.791057 11.168579 5.700055 13.099978 12.533398 32 H 2.737661 3.837113 4.307424 3.962271 4.801892 33 H 4.133946 4.488784 3.596639 5.466075 5.744832 34 H 2.891816 4.132060 4.747544 4.171616 5.127126 35 H 4.570476 3.837350 4.077920 5.591397 4.993595 36 H 3.384774 2.985132 5.339000 4.164542 3.833084 37 H 4.554602 4.616773 4.296728 5.514037 5.563908 38 H 4.020756 2.915576 4.908678 5.078328 4.234399 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640538 1.083350 3.409542 41 H 3.840761 2.165719 8.911892 3.398744 1.084071 42 H 3.636450 4.776069 7.073092 4.322425 5.333935 43 H 7.563844 8.323453 2.218187 8.904279 9.574160 44 H 5.746588 4.884025 7.942159 6.309438 5.514157 45 H 9.242908 9.538832 2.743590 10.610028 10.877457 46 H 7.324387 6.592440 2.662021 8.582371 7.954141 47 H 11.242283 11.166727 4.655877 12.608751 12.543523 48 H 9.749144 8.803113 4.626057 10.979842 10.132389 21 22 23 24 25 21 C 0.000000 22 C 6.856614 0.000000 23 C 5.027918 8.836933 0.000000 24 C 7.787386 2.539047 9.789187 0.000000 25 C 2.085868 7.650964 5.590521 7.917872 0.000000 26 C 8.848087 3.031419 11.092074 1.401956 9.051525 27 C 7.923602 3.772246 9.741358 1.401714 7.696982 28 C 9.877311 4.413749 12.193213 2.423510 9.866013 29 C 9.055621 4.954799 10.973652 2.423491 8.635093 30 C 9.976505 5.219106 12.145577 2.801503 9.681234 31 C 11.199271 6.624802 13.414719 4.230702 10.752618 32 H 4.928904 4.214641 4.827460 5.685282 6.023753 33 H 3.209967 3.808735 6.128323 4.610660 3.867729 34 H 2.647307 4.569327 5.117016 6.005598 4.132810 35 H 6.379166 4.855172 5.742102 4.875790 6.502389 36 H 6.126887 5.779573 4.328575 6.383520 6.555510 37 H 6.988797 4.638181 5.938280 5.353302 7.576503 38 H 3.680184 5.649363 5.132899 5.589720 3.148863 39 H 4.686699 7.264709 3.374555 7.403912 4.290618 40 H 4.977134 8.498061 2.161358 9.968085 6.266651 41 H 5.762190 9.422131 2.143135 9.827704 5.533409 42 H 1.081279 6.921034 5.115361 8.175727 3.145668 43 H 7.592579 1.080552 9.807616 2.948251 8.455357 44 H 3.131122 8.473478 6.180157 8.485004 1.081269 45 H 9.019529 2.736431 11.338947 2.163181 9.450072 46 H 7.300057 4.031004 8.831034 2.144392 6.966488 47 H 10.741936 5.077026 13.186274 3.407542 10.790468 48 H 9.367774 5.896309 11.124335 3.407547 8.717561 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807104 6.131721 8.072742 7.510003 8.386003 33 H 5.703812 4.896835 6.796894 6.133167 6.987122 34 H 7.040957 6.451376 8.255423 7.757291 8.577423 35 H 6.207855 4.664899 7.145787 5.849094 6.997476 36 H 7.674460 6.347006 8.729951 7.584155 8.696139 37 H 6.505774 5.547764 7.602111 6.796678 7.734578 38 H 6.919731 5.225753 7.767021 6.298209 7.501577 39 H 8.792644 6.997608 9.675239 8.071272 9.359614 40 H 11.137684 10.219850 12.371580 11.549120 12.566160 41 H 11.208173 9.474962 12.139392 10.552939 11.846584 42 H 9.168342 8.474608 10.279005 9.663505 10.509742 43 H 2.925932 4.318183 4.261151 5.319274 5.301286 44 H 9.617378 8.113459 10.319552 8.928728 10.008031 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302505 3.269918 0.000000 34 H 9.937609 2.607887 1.781051 0.000000 35 H 8.238946 3.058901 4.231625 4.727257 0.000000 36 H 9.973952 2.502295 4.707786 4.531773 1.776983 37 H 9.043431 2.480500 4.849413 4.872996 1.774874 38 H 8.666311 4.031617 2.575999 3.457050 3.462729 39 H 10.507101 4.290946 4.522607 4.588533 3.514738 40 H 13.922604 4.492899 6.144048 4.650468 6.467537 41 H 12.990134 5.778976 6.599614 6.129389 5.550859 42 H 11.779436 4.885486 3.598455 2.547988 6.810836 43 H 6.636511 5.149126 4.649644 5.350339 5.912325 44 H 10.981482 6.956383 4.760066 5.184858 7.099872 45 H 4.581505 6.841119 5.911980 7.062818 6.674328 46 H 4.600254 5.557911 4.405703 5.942684 3.805793 47 H 2.671529 8.953386 7.688216 9.097356 8.165965 48 H 2.673887 8.037978 6.623045 8.282059 6.066580 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969677 4.804739 0.000000 39 H 3.118176 4.670086 2.432359 0.000000 40 H 4.977639 6.169027 6.054523 4.949560 0.000000 41 H 4.493121 6.262729 4.787557 2.503785 4.296846 42 H 6.390146 7.160933 4.508422 5.347941 4.604137 43 H 6.817050 5.601258 6.642727 8.325665 9.336504 44 H 7.238827 8.323604 3.674287 4.678565 7.084056 45 H 7.987601 6.718166 7.449229 9.299775 11.177811 46 H 5.511992 4.933242 4.312652 5.976710 9.459297 47 H 9.717385 8.516762 8.798562 10.733987 13.276858 48 H 7.828215 7.209818 6.383652 8.044731 11.889719 41 42 43 44 45 41 H 0.000000 42 H 6.216118 0.000000 43 H 10.467254 7.585161 0.000000 44 H 5.802068 4.162224 9.279742 0.000000 45 H 11.648123 9.216763 2.267008 10.098634 0.000000 46 H 8.453411 7.915335 4.784089 7.358521 4.293678 47 H 13.191753 11.096609 4.714174 11.250856 2.456485 48 H 10.495472 10.065940 6.340639 8.890909 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757728 0.0628114 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1738246969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2793 2544. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1490. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3422 3149. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000144 -0.000000933 -0.000000551 2 9 0.000000097 -0.000000885 -0.000000262 3 9 0.000000059 0.000000130 -0.000000258 4 8 -0.000000068 0.000000416 0.000000179 5 7 -0.000000099 -0.000000395 0.000000903 6 7 0.000000118 -0.000000078 -0.000000369 7 7 -0.000000107 0.000000080 0.000001003 8 7 -0.000000127 -0.000000550 0.000001544 9 7 -0.000000089 0.000001143 0.000000262 10 6 0.000000010 -0.000000070 -0.000000077 11 6 0.000000067 -0.000000156 -0.000000592 12 6 -0.000000043 -0.000000525 0.000000360 13 6 0.000000062 0.000000018 -0.000000031 14 6 0.000000129 0.000000349 -0.000000886 15 6 0.000000114 -0.000000287 -0.000000574 16 6 0.000000056 -0.000000412 -0.000000274 17 6 -0.000000040 0.000000464 -0.000000035 18 6 0.000000053 -0.000000164 -0.000000396 19 6 0.000000022 -0.000000391 -0.000000317 20 6 0.000000010 0.000000519 -0.000000067 21 6 -0.000000286 -0.000000571 0.000001085 22 6 0.000000127 -0.000000800 -0.000000558 23 6 0.000000000 0.000000077 -0.000000186 24 6 0.000000025 0.000000030 -0.000000240 25 6 -0.000000292 -0.000000035 0.000001540 26 6 -0.000000050 -0.000000193 -0.000000299 27 6 -0.000000035 0.000000499 0.000000027 28 6 0.000000035 0.000000103 -0.000000107 29 6 -0.000000109 0.000000819 0.000000011 30 6 -0.000000075 0.000000592 0.000000054 31 6 0.000000065 0.000000923 0.000000133 32 1 0.000000103 -0.000000502 -0.000000694 33 1 -0.000000020 -0.000000449 0.000000427 34 1 -0.000000002 -0.000000846 0.000000257 35 1 0.000000089 0.000000633 -0.000000757 36 1 0.000000119 0.000000414 -0.000000957 37 1 0.000000199 0.000000206 -0.000001286 38 1 -0.000000095 0.000000463 0.000000502 39 1 -0.000000048 0.000000797 0.000000090 40 1 0.000000093 -0.000000720 -0.000000402 41 1 -0.000000029 0.000000880 0.000000011 42 1 -0.000000080 -0.000001106 0.000000954 43 1 0.000000114 -0.000001050 -0.000000524 44 1 -0.000000277 0.000000246 0.000001806 45 1 0.000000090 -0.000000553 -0.000000420 46 1 -0.000000014 0.000000701 -0.000000044 47 1 0.000000049 -0.000000050 -0.000000174 48 1 -0.000000061 0.000001216 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001806 RMS 0.000000508 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 0.000000027 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= 4.55D-12 DEPred=-3.13D-12 R=-1.45D+00 Trust test=-1.45D+00 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.20790778D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390888D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 -0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01473 D103 0.00511 0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13048 0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.129715D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726710 2.571937 2 9 0 -3.562987 -1.071730 1.753728 3 9 0 -7.004184 -1.083831 -1.411513 4 8 0 -0.860876 0.258440 -1.269400 5 7 0 -2.103452 2.031832 0.710594 6 7 0 1.541897 -1.033029 0.241344 7 7 0 -1.798970 2.729505 -0.403073 8 7 0 -3.482906 3.731110 0.711427 9 7 0 8.620915 0.986193 -1.665602 10 6 0 -1.547674 -0.221124 -0.144934 11 6 0 -0.889166 -1.576760 0.259132 12 6 0 -1.407281 0.798720 1.007986 13 6 0 -3.027265 -0.455954 -0.471874 14 6 0 -0.801478 -2.524462 -0.938170 15 6 0 0.471842 -1.400757 0.874600 16 6 0 -3.961824 -0.867181 0.477990 17 6 0 -3.505982 -0.269874 -1.770083 18 6 0 2.641014 -0.979574 1.066898 19 6 0 -5.299324 -1.084670 0.194698 20 6 0 -4.839757 -0.476105 -2.105841 21 6 0 -3.110429 2.639867 1.357024 22 6 0 2.392179 -1.322864 2.372486 23 6 0 -5.716752 -0.880299 -1.111868 24 6 0 3.933578 -0.568409 0.501217 25 6 0 -2.655870 3.736681 -0.357974 26 6 0 5.117452 -0.612700 1.250857 27 6 0 3.990432 -0.117257 -0.824691 28 6 0 6.322806 -0.213579 0.698916 29 6 0 5.191551 0.283479 -1.386931 30 6 0 6.367427 0.238923 -0.627063 31 6 0 7.609989 0.650995 -1.200517 32 1 0 -1.538708 -2.019643 1.021255 33 1 0 -0.345898 1.022474 1.144173 34 1 0 -1.815375 0.405585 1.939303 35 1 0 -0.137766 -2.106976 -1.696577 36 1 0 -1.789394 -2.680575 -1.379120 37 1 0 -0.406954 -3.493544 -0.621801 38 1 0 -1.036874 1.216811 -1.329802 39 1 0 -2.794835 0.038115 -2.528390 40 1 0 -5.988627 -1.401958 0.967897 41 1 0 -5.200507 -0.328858 -3.117467 42 1 0 -3.527702 2.261419 2.279967 43 1 0 3.074637 -1.355128 3.209626 44 1 0 -2.674835 4.499370 -1.124192 45 1 0 5.104021 -0.969934 2.275531 46 1 0 3.073671 -0.085983 -1.403052 47 1 0 7.234555 -0.252384 1.285449 48 1 0 5.227041 0.633153 -2.413330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429020 0.000000 3 F 8.732539 4.675546 0.000000 4 O 4.610885 4.267325 6.289843 0.000000 5 N 5.067328 3.584755 6.182869 2.934159 0.000000 6 N 2.560374 5.324345 8.704597 3.118262 4.785618 7 N 5.929260 4.713060 6.530906 2.781493 1.348967 8 N 7.147325 4.915291 6.331661 4.781020 2.188708 9 N 9.349954 12.820856 15.763670 9.517928 11.034116 10 C 3.857813 2.896539 5.667626 1.402176 2.473181 11 C 2.833110 3.104544 6.358260 2.388550 3.834090 12 C 3.665458 2.949879 6.381481 2.403528 1.446949 13 C 5.007364 2.370545 4.134372 2.416537 2.905295 14 C 3.915884 4.121004 6.385376 2.803175 5.017307 15 C 1.749067 4.142581 7.824175 3.020895 4.294381 16 C 5.218505 1.352190 3.587912 3.733132 3.451366 17 C 6.245470 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242585 9.959078 4.387961 5.630762 19 C 6.522254 2.333582 2.342320 4.862854 4.493587 20 C 7.387961 4.108671 2.352906 4.131669 4.659337 21 C 5.947324 3.760072 6.057396 4.198784 1.342230 22 C 1.712244 5.992490 10.132493 5.132857 5.850347 23 C 7.481949 3.589845 1.337420 4.990099 4.985761 24 C 3.978311 7.617126 11.115702 5.177407 6.576535 25 C 7.068704 5.329443 6.576862 4.018813 2.086508 26 C 4.705983 8.707102 12.419510 6.546066 7.708884 27 C 4.969022 8.038246 11.052610 4.886113 6.641619 28 C 6.079707 9.978876 13.521091 7.463401 8.720312 29 C 6.287104 9.399057 12.272167 6.053620 7.789315 30 C 6.764804 10.295587 13.459755 7.256813 8.761258 31 C 8.190138 11.684637 14.718294 8.480235 9.995499 32 H 2.772007 2.352182 6.055206 3.300942 4.102425 33 H 3.282715 3.886761 7.436452 2.583464 2.072628 34 H 3.387930 2.295876 6.353744 3.350894 2.058493 35 H 4.374438 4.970762 6.948078 2.510092 5.175725 36 H 4.787458 3.943190 5.453867 3.084152 5.164524 37 H 3.825926 4.633451 7.067801 3.834425 5.931540 38 H 5.200578 4.596393 6.395969 0.976267 2.442348 39 H 6.451720 4.489805 4.497199 2.318145 3.865739 40 H 6.925029 2.571052 2.606560 5.835774 5.191503 41 H 8.343607 5.192482 2.594902 4.753175 5.460646 42 H 5.848567 3.374620 6.074838 4.870513 2.131697 43 H 2.448292 6.801324 11.091039 6.176855 6.673025 44 H 8.005509 6.333119 7.070923 4.614869 3.127565 45 H 4.438825 8.683299 12.657642 7.046661 7.962870 46 H 4.892590 7.414998 10.127138 3.951854 5.979569 47 H 6.782687 10.838706 14.515736 8.504363 9.630498 48 H 7.110080 9.876011 12.391712 6.205781 8.090200 6 7 8 9 10 6 N 0.000000 7 N 5.072803 0.000000 8 N 6.940220 2.254099 0.000000 9 N 7.604354 10.639884 12.636745 0.000000 10 C 3.217740 2.972540 4.483150 10.352306 0.000000 11 C 2.491190 4.450863 5.924994 10.035685 1.560337 12 C 3.555376 2.423311 3.604869 10.380170 1.545644 13 C 4.660358 3.414760 4.374851 11.797664 1.533370 14 C 3.017786 5.374522 7.003100 10.081436 2.547822 15 C 1.296632 4.883452 6.480951 8.863269 2.551358 16 C 5.511302 4.288398 4.629054 12.897880 2.575567 17 C 5.487197 3.711991 4.708110 12.192221 2.545281 18 C 1.375665 5.969216 7.734295 6.862216 4.425934 19 C 6.841575 5.211308 5.172825 14.195853 3.864704 20 C 6.822386 4.735159 5.242013 13.547022 3.840310 21 C 6.031505 2.196794 1.321494 12.226829 3.589339 22 C 2.312736 6.456868 7.925806 7.773998 4.803506 23 C 7.385290 5.374206 5.438710 14.469248 4.330207 24 C 2.450213 6.675034 8.575214 5.392867 5.530121 25 C 6.382050 1.323146 1.351902 11.680794 4.115544 26 C 3.739036 7.857654 9.650173 4.830780 6.820958 27 C 2.823188 6.465214 8.545196 4.833850 5.580634 28 C 4.872162 8.708581 10.569424 3.508803 7.915592 29 C 4.207665 7.471172 9.567418 3.511695 6.871269 30 C 5.065346 8.540680 10.536413 2.591367 7.943105 31 C 6.460390 9.668745 11.670260 1.162168 9.259462 32 H 3.327431 4.964962 6.078409 10.930334 2.143536 33 H 2.933252 2.723847 4.167109 9.396803 2.156988 34 H 4.027896 3.299636 3.917584 11.056608 2.192822 35 H 2.780318 5.274874 7.146447 9.288872 2.819907 36 H 4.054357 5.497428 6.953278 11.040915 2.762344 37 H 3.255330 6.380587 7.964585 10.132126 3.498196 38 H 3.765679 1.930766 4.058496 9.666376 1.931964 39 H 5.256047 3.571036 4.960652 11.487498 2.702495 40 H 7.574482 6.041669 5.717762 15.035867 4.728089 41 H 7.565546 5.319019 5.839000 13.959548 4.710706 42 H 6.380455 3.225883 2.149958 12.836768 3.995457 43 H 3.356148 7.313540 8.666729 7.746666 5.822782 44 H 7.088932 2.102278 2.147719 11.841854 4.951010 45 H 4.102514 8.277201 9.913706 5.632717 7.117894 46 H 2.438702 5.715729 7.875908 5.656007 4.791446 47 H 5.840027 9.661643 11.448219 3.487802 8.898007 48 H 4.837741 7.602674 9.758311 3.493153 7.195288 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074131 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161112 3.095450 1.394543 3.839254 4.483235 17 C 3.559971 3.641992 1.396117 3.617954 4.908801 18 C 3.670325 4.422046 5.896726 4.272906 2.218035 19 C 4.437995 4.399613 2.449868 4.856645 5.819668 20 C 4.734100 4.806557 2.440365 4.676207 6.160446 21 C 4.890739 2.532265 3.596650 6.104872 5.421444 22 C 3.911260 4.560578 6.181609 4.754338 2.436683 23 C 5.066585 5.087674 2.796963 5.185881 6.520401 24 C 4.932974 5.536301 7.029430 5.321535 3.579920 25 C 5.633358 3.472238 4.210593 6.555708 6.139633 26 C 6.163797 6.680063 8.326391 6.593968 4.726975 27 C 5.207235 5.773476 7.034718 5.363759 4.112838 28 C 7.352837 7.802213 9.426204 7.666529 5.972775 29 C 6.568496 7.038869 8.302592 6.633425 5.497893 30 C 7.532608 7.964473 9.421633 7.689362 6.300909 31 C 8.906689 9.284959 10.719488 8.994728 7.711610 32 H 1.094934 2.821457 2.624949 2.153531 2.108754 33 H 2.799010 1.093227 3.462237 4.138171 2.571657 34 H 2.758718 1.090160 2.832790 4.230013 3.102874 35 H 2.161141 4.167661 3.546121 1.090867 2.735199 36 H 2.170873 4.236718 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718686 38 H 3.217230 2.403591 2.737853 3.769073 3.739957 39 H 3.742951 3.874246 2.127765 3.615117 4.931721 40 H 5.151447 5.082649 3.426008 5.639115 6.461143 41 H 5.616613 5.716586 3.426120 5.377868 7.018626 42 H 5.077132 2.872910 3.899639 6.379135 5.602049 43 H 4.946338 5.438186 7.182977 5.796190 3.496994 44 H 6.482404 4.455074 5.010485 7.271746 6.979129 45 H 6.352354 6.865265 8.598269 6.900678 4.858528 46 H 4.548555 5.164759 6.182668 4.602073 3.699438 47 H 8.294706 8.709945 10.413192 8.642028 6.871815 48 H 7.030914 7.466394 8.549209 6.963453 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630001 6.807180 0.000000 19 C 1.384363 2.782145 7.988789 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714426 4.289738 6.801738 4.473750 4.969033 22 C 6.646060 7.284090 1.372708 7.997419 8.548293 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901087 7.784278 1.469617 9.252402 9.152959 25 C 4.857973 4.332346 7.233969 5.526185 5.056873 26 C 9.115665 9.143699 2.510216 10.480814 10.508667 27 C 8.093067 7.557333 2.478433 9.395457 8.929857 28 C 10.307746 10.134309 3.778591 11.665631 11.512532 29 C 9.412026 8.723537 3.757901 10.697282 10.085680 30 C 10.446915 9.952366 4.270877 11.770313 11.326915 31 C 11.791060 11.168582 5.700056 13.099981 12.533401 32 H 2.737662 3.837111 4.307425 3.962272 4.801891 33 H 4.133947 4.488784 3.596640 5.466075 5.744832 34 H 2.891818 4.132062 4.747542 4.171619 5.127129 35 H 4.570476 3.837347 4.077922 5.591396 4.993591 36 H 3.384775 2.985130 5.339000 4.164543 3.833082 37 H 4.554605 4.616772 4.296726 5.514040 5.563906 38 H 4.020755 2.915575 4.908680 5.078326 4.234398 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640539 1.083350 3.409542 41 H 3.840761 2.165719 8.911891 3.398744 1.084071 42 H 3.636444 4.776068 7.073092 4.322418 5.333933 43 H 7.563842 8.323450 2.218187 8.904277 9.574157 44 H 5.746582 4.884022 7.942163 6.309431 5.514153 45 H 9.242903 9.538828 2.743591 10.610024 10.877454 46 H 7.324396 6.592447 2.662020 8.582379 7.954146 47 H 11.242281 11.166724 4.655877 12.608749 12.543521 48 H 9.749152 8.803120 4.626057 10.979849 10.132394 21 22 23 24 25 21 C 0.000000 22 C 6.856610 0.000000 23 C 5.027914 8.836931 0.000000 24 C 7.787392 2.539047 9.789187 0.000000 25 C 2.085868 7.650961 5.590516 7.917880 0.000000 26 C 8.848079 3.031419 11.092072 1.401956 9.051519 27 C 7.923626 3.772246 9.741362 1.401714 7.697012 28 C 9.877307 4.413749 12.193212 2.423510 9.866012 29 C 9.055647 4.954799 10.973656 2.423491 8.635124 30 C 9.976517 5.219106 12.145579 2.801503 9.681250 31 C 11.199286 6.624802 13.414722 4.230702 10.752636 32 H 4.928903 4.214641 4.827460 5.685282 6.023752 33 H 3.209968 3.808731 6.128323 4.610664 3.867730 34 H 2.647307 4.569320 5.117019 6.005598 4.132810 35 H 6.379164 4.855175 5.742100 4.875790 6.502387 36 H 6.126885 5.779575 4.328574 6.383519 6.555508 37 H 6.988795 4.638184 5.938281 5.353298 7.576502 38 H 3.680184 5.649361 5.132897 5.589725 3.148863 39 H 4.686700 7.264707 3.374555 7.403913 4.290618 40 H 4.977127 8.498060 2.161358 9.968086 6.266643 41 H 5.762189 9.422129 2.143135 9.827704 5.533406 42 H 1.081279 6.921028 5.115357 8.175731 3.145668 43 H 7.592573 1.080552 9.807614 2.948252 8.455353 44 H 3.131122 8.473475 6.180150 8.485013 1.081269 45 H 9.019508 2.736430 11.338944 2.163181 9.450052 46 H 7.300094 4.031004 8.831040 2.144392 6.966533 47 H 10.741925 5.077025 13.186272 3.407542 10.790458 48 H 9.367811 5.896310 11.124341 3.407547 8.717606 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453296 1.429200 32 H 6.807105 6.131719 8.072743 7.510002 8.386003 33 H 5.703804 4.896854 6.796889 6.133184 6.987129 34 H 7.040948 6.451389 8.255417 7.757303 8.577427 35 H 6.207861 4.664888 7.145791 5.849083 6.997473 36 H 7.674465 6.346997 8.729954 7.584146 8.696136 37 H 6.505780 5.547745 7.602114 6.796660 7.734570 38 H 6.919728 5.225770 7.767020 6.298226 7.501585 39 H 8.792642 6.997612 9.675238 8.071276 9.359616 40 H 11.137683 10.219855 12.371580 11.549125 12.566163 41 H 11.208171 9.474964 12.139391 10.552942 11.846585 42 H 9.168333 8.474630 10.279001 9.663528 10.509752 43 H 2.925931 4.318185 4.261151 5.319275 5.301287 44 H 9.617372 8.113490 10.319552 8.928762 10.008049 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302512 3.269921 0.000000 34 H 9.937614 2.607889 1.781051 0.000000 35 H 8.238943 3.058901 4.231624 4.727256 0.000000 36 H 9.973949 2.502294 4.707787 4.531775 1.776983 37 H 9.043422 2.480501 4.849414 4.872998 1.774873 38 H 8.666320 4.031618 2.575998 3.457050 3.462727 39 H 10.507104 4.290944 4.522607 4.588535 3.514733 40 H 13.922607 4.492900 6.144048 4.650470 6.467538 41 H 12.990135 5.778974 6.599614 6.129392 5.550854 42 H 11.779448 4.885483 3.598456 2.547987 6.810833 43 H 6.636513 5.149126 4.649640 5.350331 5.912328 44 H 10.981503 6.956382 4.760066 5.184858 7.099870 45 H 4.581505 6.841122 5.911961 7.062800 6.674341 46 H 4.600254 5.557909 4.405734 5.942705 3.805771 47 H 2.671529 8.953388 7.688205 9.097345 8.165973 48 H 2.673887 8.037976 6.623070 8.282078 6.066564 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969677 4.804738 0.000000 39 H 3.118174 4.670083 2.432358 0.000000 40 H 4.977640 6.169031 6.054522 4.949560 0.000000 41 H 4.493118 6.262727 4.787555 2.503785 4.296846 42 H 6.390144 7.160931 4.508422 5.347941 4.604130 43 H 6.817052 5.601261 6.642725 8.325662 9.336503 44 H 7.238826 8.323602 3.674287 4.678565 7.084048 45 H 7.987612 6.718183 7.449219 9.299772 11.177808 46 H 5.511976 4.933211 4.312681 5.976717 9.459304 47 H 9.717392 8.516770 8.798557 10.733985 13.276856 48 H 7.828202 7.209792 6.383676 8.044738 11.889726 41 42 43 44 45 41 H 0.000000 42 H 6.216117 0.000000 43 H 10.467251 7.585154 0.000000 44 H 5.802064 4.162224 9.279739 0.000000 45 H 11.648120 9.216741 2.267005 10.098614 0.000000 46 H 8.453415 7.915368 4.784091 7.358569 4.293677 47 H 13.191751 11.096597 4.714173 11.250846 2.456484 48 H 10.495477 10.065973 6.340641 8.890959 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off 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 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1738645004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2259 2085. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1634 1441. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000108 -0.000000949 -0.000000737 2 9 0.000000075 -0.000000870 -0.000000363 3 9 0.000000000 0.000000118 -0.000000258 4 8 -0.000000031 0.000000434 0.000000106 5 7 -0.000000229 -0.000000402 0.000000878 6 7 0.000000033 0.000000083 -0.000000405 7 7 -0.000000180 0.000000021 0.000001089 8 7 -0.000000289 -0.000000487 0.000001524 9 7 -0.000000082 0.000001131 0.000000287 10 6 0.000000016 -0.000000036 0.000000033 11 6 0.000000079 -0.000000111 -0.000000508 12 6 -0.000000010 -0.000000424 0.000000350 13 6 -0.000000058 -0.000000012 -0.000000182 14 6 0.000000144 0.000000251 -0.000000966 15 6 0.000000072 -0.000000364 -0.000000405 16 6 0.000000029 -0.000000434 -0.000000177 17 6 0.000000022 0.000000469 0.000000051 18 6 0.000000022 -0.000000362 -0.000000411 19 6 0.000000132 -0.000000380 -0.000000230 20 6 -0.000000054 0.000000509 -0.000000054 21 6 0.000000014 -0.000000804 0.000001137 22 6 0.000000123 -0.000000741 -0.000000391 23 6 0.000000063 0.000000104 -0.000000266 24 6 0.000000091 0.000000054 -0.000000233 25 6 -0.000000169 0.000000014 0.000001503 26 6 0.000000176 -0.000000179 -0.000000262 27 6 0.000000009 0.000000608 -0.000000183 28 6 -0.000000006 0.000000115 -0.000000206 29 6 0.000000086 0.000000834 0.000000139 30 6 0.000000036 0.000000638 -0.000000028 31 6 -0.000000291 0.000000837 0.000000230 32 1 0.000000156 -0.000000461 -0.000000711 33 1 -0.000000070 -0.000000459 0.000000452 34 1 -0.000000001 -0.000000868 0.000000187 35 1 0.000000081 0.000000635 -0.000000751 36 1 0.000000145 0.000000427 -0.000000944 37 1 0.000000172 0.000000214 -0.000001279 38 1 -0.000000083 0.000000436 0.000000545 39 1 -0.000000047 0.000000791 0.000000116 40 1 0.000000085 -0.000000729 -0.000000399 41 1 -0.000000048 0.000000881 -0.000000019 42 1 -0.000000115 -0.000001038 0.000000932 43 1 0.000000141 -0.000001034 -0.000000532 44 1 -0.000000286 0.000000291 0.000001769 45 1 0.000000081 -0.000000605 -0.000000418 46 1 -0.000000037 0.000000721 -0.000000043 47 1 0.000000005 -0.000000097 -0.000000185 48 1 -0.000000109 0.000001229 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001769 RMS 0.000000510 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 0.000000035 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= 1.96D-11 DEPred=-4.13D-12 R=-4.73D+00 Trust test=-4.73D+00 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.19563636D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390890D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 -0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 -0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 -0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 -0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94473 -0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93100 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 -0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 -0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 -0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 -0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 3.12694 -0.00000 0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D4 3.13228 0.00000 0.00000 -0.00000 -0.00000 3.13228 D5 -2.79238 -0.00000 0.00000 0.00000 0.00000 -2.79238 D6 -0.71241 0.00000 0.00000 0.00000 0.00000 -0.71241 D7 1.41114 0.00000 0.00000 0.00000 0.00000 1.41114 D8 3.10118 0.00000 0.00000 0.00000 0.00000 3.10118 D9 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D10 -0.99656 -0.00000 0.00000 0.00000 0.00000 -0.99656 D11 1.08634 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-0.00339 D121 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 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=-9.188399D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726723 2.571938 2 9 0 -3.562986 -1.071726 1.753731 3 9 0 -7.004188 -1.083830 -1.411503 4 8 0 -0.860876 0.258426 -1.269406 5 7 0 -2.103444 2.031832 0.710580 6 7 0 1.541894 -1.033029 0.241348 7 7 0 -1.798960 2.729498 -0.403091 8 7 0 -3.482885 3.731121 0.711408 9 7 0 8.620905 0.986221 -1.665593 10 6 0 -1.547673 -0.221130 -0.144936 11 6 0 -0.889168 -1.576765 0.259137 12 6 0 -1.407278 0.798719 1.007978 13 6 0 -3.027266 -0.455959 -0.471874 14 6 0 -0.801483 -2.524475 -0.938159 15 6 0 0.471841 -1.400762 0.874603 16 6 0 -3.961824 -0.867181 0.477994 17 6 0 -3.505985 -0.269882 -1.770082 18 6 0 2.641012 -0.979579 1.066899 19 6 0 -5.299325 -1.084667 0.194705 20 6 0 -4.839760 -0.476111 -2.105837 21 6 0 -3.110414 2.639879 1.357010 22 6 0 2.392180 -1.322874 2.372487 23 6 0 -5.716755 -0.880300 -1.111861 24 6 0 3.933574 -0.568407 0.501219 25 6 0 -2.655851 3.736681 -0.357995 26 6 0 5.117456 -0.612733 1.250847 27 6 0 3.990420 -0.117216 -0.824676 28 6 0 6.322808 -0.213605 0.698907 29 6 0 5.191538 0.283528 -1.386914 30 6 0 6.367420 0.238938 -0.627058 31 6 0 7.609980 0.651017 -1.200510 32 1 0 -1.538711 -2.019642 1.021263 33 1 0 -0.345895 1.022470 1.144166 34 1 0 -1.815375 0.405589 1.939296 35 1 0 -0.137768 -2.106996 -1.696568 36 1 0 -1.789399 -2.680585 -1.379110 37 1 0 -0.406963 -3.493556 -0.621784 38 1 0 -1.036869 1.216798 -1.329811 39 1 0 -2.794838 0.038103 -2.528391 40 1 0 -5.988627 -1.401952 0.967906 41 1 0 -5.200512 -0.328866 -3.117463 42 1 0 -3.527688 2.261439 2.279956 43 1 0 3.074639 -1.355139 3.209625 44 1 0 -2.674812 4.499366 -1.124216 45 1 0 5.104031 -0.970003 2.275508 46 1 0 3.073654 -0.085916 -1.403028 47 1 0 7.234562 -0.252437 1.285430 48 1 0 5.227021 0.633233 -2.413302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732541 4.675545 0.000000 4 O 4.610891 4.267325 6.289843 0.000000 5 N 5.067340 3.584760 6.182870 2.934159 0.000000 6 N 2.560373 5.324340 8.704597 3.118259 4.785608 7 N 5.929270 4.713064 6.530908 2.781492 1.348967 8 N 7.147337 4.915303 6.331673 4.781022 2.188708 9 N 9.349953 12.820847 15.763667 9.517921 11.034091 10 C 3.857819 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358261 2.388551 3.834090 12 C 3.665469 2.949880 6.381480 2.403528 1.446949 13 C 5.007368 2.370545 4.134372 2.416537 2.905297 14 C 3.915878 4.121001 6.385378 2.803175 5.017308 15 C 1.749067 4.142579 7.824176 3.020897 4.294380 16 C 5.218508 1.352190 3.587912 3.733133 3.451369 17 C 6.245475 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242581 9.959078 4.387961 5.630757 19 C 6.522256 2.333582 2.342320 4.862854 4.493590 20 C 7.387965 4.108672 2.352906 4.131669 4.659336 21 C 5.947336 3.760083 6.057404 4.198786 1.342230 22 C 1.712244 5.992490 10.132495 5.132861 5.850352 23 C 7.481951 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617121 11.115701 5.177404 6.576524 25 C 7.068715 5.329452 6.576871 4.018813 2.086508 26 C 4.705983 8.707102 12.419512 6.546070 7.708891 27 C 4.969022 8.038235 11.052607 4.886099 6.641581 28 C 6.079707 9.978875 13.521092 7.463403 8.720312 29 C 6.287104 9.399045 12.272164 6.053606 7.789275 30 C 6.764803 10.295579 13.459753 7.256807 8.761237 31 C 8.190137 11.684629 14.718291 8.480228 9.995475 32 H 2.772005 2.352178 6.055207 3.300942 4.102425 33 H 3.282725 3.886760 7.436452 2.583467 2.072628 34 H 3.387943 2.295875 6.353739 3.350894 2.058493 35 H 4.374431 4.970761 6.948083 2.510094 5.175726 36 H 4.787453 3.943188 5.453870 3.084150 5.164524 37 H 3.825916 4.633445 7.067801 3.834426 5.931540 38 H 5.200585 4.596395 6.395972 0.976267 2.442347 39 H 6.451725 4.489805 4.497199 2.318145 3.865736 40 H 6.925031 2.571051 2.606559 5.835774 5.191506 41 H 8.343611 5.192482 2.594902 4.753175 5.460645 42 H 5.848581 3.374633 6.074846 4.870515 2.131697 43 H 2.448293 6.801325 11.091041 6.176859 6.673031 44 H 8.005519 6.333128 7.070934 4.614869 3.127565 45 H 4.438825 8.683304 12.657644 7.046670 7.962895 46 H 4.892589 7.414981 10.127132 3.951829 5.979510 47 H 6.782687 10.838708 14.515738 8.504368 9.630508 48 H 7.110079 9.875995 12.391706 6.205761 8.090145 6 7 8 9 10 6 N 0.000000 7 N 5.072791 0.000000 8 N 6.940208 2.254099 0.000000 9 N 7.604353 10.639854 12.636706 0.000000 10 C 3.217736 2.972540 4.483153 10.352298 0.000000 11 C 2.491190 4.450862 5.924996 10.035685 1.560337 12 C 3.555367 2.423311 3.604869 10.380153 1.545644 13 C 4.660356 3.414762 4.374858 11.797658 1.533371 14 C 3.017791 5.374522 7.003104 10.081445 2.547822 15 C 1.296632 4.883450 6.480950 8.863269 2.551359 16 C 5.511299 4.288402 4.629065 12.897873 2.575567 17 C 5.487197 3.711991 4.708115 12.192218 2.545282 18 C 1.375665 5.969210 7.734286 6.862215 4.425932 19 C 6.841573 5.211312 5.172838 14.195847 3.864704 20 C 6.822386 4.735160 5.242021 13.547020 3.840311 21 C 6.031494 2.196794 1.321494 12.226797 3.589342 22 C 2.312736 6.456872 7.925808 7.773996 4.803509 23 C 7.385289 5.374208 5.438721 14.469244 4.330207 24 C 2.450213 6.675021 8.575196 5.392866 5.530117 25 C 6.382038 1.323146 1.351902 11.680756 4.115546 26 C 3.739034 7.857660 9.650178 4.830779 6.820961 27 C 2.823190 6.465170 8.545147 4.833850 5.580621 28 C 4.872161 8.708580 10.569420 3.508802 7.915592 29 C 4.207667 7.471126 9.567365 3.511694 6.871256 30 C 5.065346 8.540656 10.536382 2.591367 7.943098 31 C 6.460389 9.668717 11.670224 1.162168 9.259454 32 H 3.327431 4.964962 6.078413 10.930334 2.143536 33 H 2.933241 2.723848 4.167107 9.396784 2.156988 34 H 4.027890 3.299636 3.917584 11.056595 2.192821 35 H 2.780321 5.274875 7.146451 9.288880 2.819909 36 H 4.054360 5.497427 6.953283 11.040922 2.762343 37 H 3.255339 6.380586 7.964588 10.132144 3.498196 38 H 3.765671 1.930765 4.058496 9.666360 1.931964 39 H 5.256046 3.571033 4.960654 11.487495 2.702495 40 H 7.574479 6.041674 5.717777 15.035861 4.728089 41 H 7.565547 5.319019 5.839006 13.959547 4.710707 42 H 6.380447 3.225883 2.149958 12.836738 3.995461 43 H 3.356149 7.313545 8.666733 7.746663 5.822786 44 H 7.088919 2.102278 2.147719 11.841812 4.951012 45 H 4.102511 8.277226 9.913733 5.632716 7.117902 46 H 2.438706 5.715662 7.875838 5.656006 4.791424 47 H 5.840026 9.661654 11.448227 3.487801 8.898010 48 H 4.837743 7.602610 9.758237 3.493153 7.195270 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074132 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839254 4.483235 17 C 3.559973 3.641991 1.396117 3.617957 4.908803 18 C 3.670325 4.422043 5.896726 4.272907 2.218035 19 C 4.437994 4.399612 2.449868 4.856646 5.819668 20 C 4.734102 4.806555 2.440365 4.676211 6.160448 21 C 4.890741 2.532265 3.596657 6.104876 5.421443 22 C 3.911260 4.560583 6.181611 4.754335 2.436683 23 C 5.066586 5.087673 2.796963 5.185883 6.520402 24 C 4.932974 5.536293 7.029427 5.321539 3.579921 25 C 5.633359 3.472238 4.210599 6.555710 6.139632 26 C 6.163796 6.680069 8.326393 6.593962 4.726974 27 C 5.207237 5.773448 7.034709 5.363778 4.112839 28 C 7.352836 7.802214 9.426205 7.666526 5.972774 29 C 6.568498 7.038842 8.302582 6.633442 5.497894 30 C 7.532609 7.964460 9.421628 7.689370 6.300909 31 C 8.906689 9.284943 10.719482 8.994736 7.711610 32 H 1.094934 2.821456 2.624949 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138171 2.571655 34 H 2.758717 1.090160 2.832787 4.230011 3.102874 35 H 2.161141 4.167661 3.546124 1.090867 2.735198 36 H 2.170873 4.236716 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718687 38 H 3.217230 2.403591 2.737855 3.769074 3.739956 39 H 3.742952 3.874244 2.127765 3.615122 4.931723 40 H 5.151446 5.082649 3.426008 5.639114 6.461142 41 H 5.616616 5.716585 3.426120 5.377874 7.018629 42 H 5.077136 2.872911 3.899646 6.379140 5.602050 43 H 4.946339 5.438192 7.182980 5.796187 3.496994 44 H 6.482404 4.455074 5.010491 7.271748 6.979128 45 H 6.352350 6.865286 8.598275 6.900662 4.858526 46 H 4.548559 5.164715 6.182654 4.602104 3.699440 47 H 8.294704 8.709954 10.413196 8.642021 6.871814 48 H 7.030918 7.466355 8.549195 6.963478 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629999 6.807181 0.000000 19 C 1.384363 2.782145 7.988787 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714436 4.289742 6.801731 4.473760 4.969039 22 C 6.646061 7.284093 1.372708 7.997420 8.548296 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901084 7.784277 1.469617 9.252400 9.152959 25 C 4.857982 4.332351 7.233961 5.526195 5.056880 26 C 9.115666 9.143702 2.510216 10.480814 10.508670 27 C 8.093058 7.557327 2.478433 9.395449 8.929853 28 C 10.307745 10.134310 3.778591 11.665630 11.512534 29 C 9.412016 8.723531 3.757901 10.697274 10.085676 30 C 10.446910 9.952363 4.270877 11.770308 11.326914 31 C 11.791054 11.168578 5.700055 13.099976 12.533398 32 H 2.737660 3.837113 4.307424 3.962271 4.801892 33 H 4.133946 4.488785 3.596635 5.466075 5.744832 34 H 2.891815 4.132058 4.747541 4.171615 5.127125 35 H 4.570478 3.837353 4.077921 5.591399 4.993598 36 H 3.384775 2.985133 5.339001 4.164544 3.833085 37 H 4.554602 4.616774 4.296730 5.514037 5.563909 38 H 4.020757 2.915577 4.908676 5.078329 4.234400 39 H 3.349589 1.084259 6.596231 3.866306 2.150506 40 H 2.152655 3.865446 8.640537 1.083350 3.409542 41 H 3.840761 2.165719 8.911893 3.398744 1.084071 42 H 3.636455 4.776072 7.073087 4.322430 5.333939 43 H 7.563843 8.323454 2.218187 8.904278 9.574161 44 H 5.746591 4.884027 7.942154 6.309441 5.514160 45 H 9.242908 9.538833 2.743590 10.610028 10.877458 46 H 7.324382 6.592437 2.662021 8.582368 7.954139 47 H 11.242283 11.166728 4.655877 12.608751 12.543524 48 H 9.749139 8.803110 4.626057 10.979838 10.132388 21 22 23 24 25 21 C 0.000000 22 C 6.856613 0.000000 23 C 5.027922 8.836933 0.000000 24 C 7.787378 2.539047 9.789186 0.000000 25 C 2.085868 7.650963 5.590524 7.917863 0.000000 26 C 8.848084 3.031420 11.092074 1.401956 9.051523 27 C 7.923583 3.772245 9.741356 1.401714 7.696962 28 C 9.877305 4.413749 12.193213 2.423510 9.866008 29 C 9.055601 4.954798 10.973651 2.423491 8.635071 30 C 9.976491 5.219105 12.145576 2.801503 9.681220 31 C 11.199255 6.624801 13.414718 4.230701 10.752601 32 H 4.928906 4.214641 4.827460 5.685283 6.023754 33 H 3.209966 3.808735 6.128322 4.610654 3.867729 34 H 2.647307 4.569327 5.117015 6.005593 4.132810 35 H 6.379168 4.855171 5.742105 4.875792 6.502390 36 H 6.126889 5.779573 4.328577 6.383522 6.555511 37 H 6.988798 4.638181 5.938281 5.353307 7.576504 38 H 3.680184 5.649364 5.132900 5.589717 3.148863 39 H 4.686701 7.264711 3.374555 7.403913 4.290619 40 H 4.977138 8.498060 2.161358 9.968083 6.266654 41 H 5.762193 9.422133 2.143135 9.827705 5.533411 42 H 1.081279 6.921032 5.115366 8.175718 3.145668 43 H 7.592577 1.080552 9.807616 2.948251 8.455357 44 H 3.131122 8.473477 6.180160 8.484995 1.081269 45 H 9.019534 2.736432 11.338947 2.163181 9.450078 46 H 7.300032 4.031003 8.831032 2.144392 6.966461 47 H 10.741934 5.077026 13.186274 3.407542 10.790467 48 H 9.367748 5.896309 11.124333 3.407547 8.717531 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807103 6.131722 8.072742 7.510004 8.386003 33 H 5.703812 4.896820 6.796891 6.133153 6.987113 34 H 7.040957 6.451366 8.255421 7.757280 8.577416 35 H 6.207853 4.664907 7.145786 5.849101 6.997480 36 H 7.674459 6.347013 8.729951 7.584162 8.696143 37 H 6.505773 5.547776 7.602113 6.796691 7.734585 38 H 6.919732 5.225743 7.767019 6.298198 7.501571 39 H 8.792646 6.997607 9.675240 8.071270 9.359614 40 H 11.137684 10.219848 12.371579 11.549117 12.566158 41 H 11.208174 9.474962 12.139394 10.552940 11.846585 42 H 9.168339 8.474591 10.278999 9.663486 10.509728 43 H 2.925932 4.318182 4.261151 5.319272 5.301285 44 H 9.617376 8.113438 10.319547 8.928705 10.008015 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302495 3.269918 0.000000 34 H 9.937601 2.607887 1.781051 0.000000 35 H 8.238950 3.058901 4.231624 4.727256 0.000000 36 H 9.973956 2.502295 4.707786 4.531773 1.776983 37 H 9.043439 2.480500 4.849413 4.872996 1.774874 38 H 8.666303 4.031617 2.575999 3.457049 3.462730 39 H 10.507101 4.290946 4.522608 4.588531 3.514741 40 H 13.922601 4.492899 6.144047 4.650467 6.467539 41 H 12.990134 5.778976 6.599614 6.129388 5.550863 42 H 11.779420 4.885488 3.598454 2.547988 6.810839 43 H 6.636510 5.149126 4.649645 5.350339 5.912324 44 H 10.981464 6.956384 4.760066 5.184858 7.099873 45 H 4.581505 6.841118 5.911985 7.062822 6.674323 46 H 4.600254 5.557913 4.405682 5.942669 3.805806 47 H 2.671529 8.953386 7.688216 9.097356 8.165962 48 H 2.673887 8.037980 6.623027 8.282045 6.066591 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969676 4.804739 0.000000 39 H 3.118176 4.670088 2.432359 0.000000 40 H 4.977641 6.169027 6.054524 4.949560 0.000000 41 H 4.493123 6.262731 4.787557 2.503785 4.296846 42 H 6.390150 7.160935 4.508422 5.347943 4.604143 43 H 6.817050 5.601257 6.642728 8.325666 9.336503 44 H 7.238828 8.323604 3.674287 4.678566 7.084060 45 H 7.987597 6.718160 7.449233 9.299777 11.177811 46 H 5.512002 4.933260 4.312635 5.976707 9.459293 47 H 9.717384 8.516761 8.798563 10.733989 13.276857 48 H 7.828225 7.209834 6.383637 8.044728 11.889715 41 42 43 44 45 41 H 0.000000 42 H 6.216121 0.000000 43 H 10.467255 7.585159 0.000000 44 H 5.802070 4.162224 9.279741 0.000000 45 H 11.648125 9.216767 2.267010 10.098640 0.000000 46 H 8.453410 7.915312 4.784088 7.358493 4.293678 47 H 13.191754 11.096606 4.714174 11.250855 2.456485 48 H 10.495472 10.065916 6.340638 8.890877 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757727 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1739207510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1887. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2259 2085. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 620. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 818 240. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000196 -0.000000917 -0.000000528 2 9 0.000000106 -0.000000895 -0.000000239 3 9 0.000000069 0.000000133 -0.000000267 4 8 -0.000000069 0.000000451 0.000000223 5 7 -0.000000002 -0.000000362 0.000000821 6 7 0.000000045 -0.000000112 -0.000000389 7 7 -0.000000176 0.000000069 0.000001173 8 7 -0.000000190 -0.000000444 0.000001590 9 7 -0.000000082 0.000001144 0.000000248 10 6 -0.000000026 -0.000000037 -0.000000088 11 6 0.000000114 -0.000000218 -0.000000619 12 6 -0.000000059 -0.000000519 0.000000394 13 6 0.000000093 0.000000005 0.000000051 14 6 0.000000107 0.000000401 -0.000000845 15 6 0.000000083 -0.000000244 -0.000000606 16 6 0.000000100 -0.000000381 -0.000000355 17 6 -0.000000047 0.000000461 -0.000000046 18 6 0.000000164 -0.000000133 -0.000000318 19 6 -0.000000028 -0.000000400 -0.000000354 20 6 0.000000048 0.000000528 -0.000000090 21 6 -0.000000277 -0.000000625 0.000001020 22 6 0.000000067 -0.000000814 -0.000000598 23 6 -0.000000023 0.000000056 -0.000000113 24 6 -0.000000015 0.000000017 -0.000000265 25 6 -0.000000223 -0.000000112 0.000001424 26 6 -0.000000085 -0.000000191 -0.000000282 27 6 -0.000000034 0.000000471 0.000000059 28 6 0.000000073 0.000000105 -0.000000147 29 6 -0.000000131 0.000000833 -0.000000010 30 6 -0.000000073 0.000000585 0.000000077 31 6 0.000000100 0.000000932 0.000000142 32 1 0.000000094 -0.000000515 -0.000000697 33 1 -0.000000040 -0.000000469 0.000000408 34 1 0.000000017 -0.000000819 0.000000256 35 1 0.000000092 0.000000624 -0.000000767 36 1 0.000000116 0.000000404 -0.000000966 37 1 0.000000211 0.000000197 -0.000001297 38 1 -0.000000106 0.000000430 0.000000483 39 1 -0.000000062 0.000000802 0.000000077 40 1 0.000000101 -0.000000715 -0.000000403 41 1 -0.000000026 0.000000880 0.000000016 42 1 -0.000000080 -0.000001126 0.000000978 43 1 0.000000106 -0.000001064 -0.000000530 44 1 -0.000000297 0.000000265 0.000001821 45 1 0.000000093 -0.000000552 -0.000000418 46 1 -0.000000027 0.000000710 -0.000000042 47 1 0.000000041 -0.000000057 -0.000000172 48 1 -0.000000061 0.000001219 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001821 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000030 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -1.50D-11 DEPred=-9.19D-12 R= 1.63D+00 Trust test= 1.63D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.28327864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390886D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.676420D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726705 2.571940 2 9 0 -3.562988 -1.071729 1.753728 3 9 0 -7.004183 -1.083835 -1.411514 4 8 0 -0.860875 0.258440 -1.269399 5 7 0 -2.103454 2.031833 0.710592 6 7 0 1.541897 -1.033028 0.241346 7 7 0 -1.798970 2.729505 -0.403075 8 7 0 -3.482909 3.731110 0.711421 9 7 0 8.620915 0.986190 -1.665603 10 6 0 -1.547674 -0.221123 -0.144933 11 6 0 -0.889166 -1.576759 0.259135 12 6 0 -1.407282 0.798722 1.007986 13 6 0 -3.027264 -0.455955 -0.471874 14 6 0 -0.801478 -2.524462 -0.938166 15 6 0 0.471843 -1.400755 0.874602 16 6 0 -3.961824 -0.867182 0.477990 17 6 0 -3.505981 -0.269876 -1.770083 18 6 0 2.641015 -0.979573 1.066899 19 6 0 -5.299324 -1.084671 0.194698 20 6 0 -4.839755 -0.476108 -2.105842 21 6 0 -3.110433 2.639868 1.357020 22 6 0 2.392180 -1.322860 2.372488 23 6 0 -5.716751 -0.880302 -1.111868 24 6 0 3.933578 -0.568408 0.501217 25 6 0 -2.655871 3.736681 -0.357979 26 6 0 5.117456 -0.612715 1.250852 27 6 0 3.990429 -0.117243 -0.824686 28 6 0 6.322810 -0.213594 0.698910 29 6 0 5.191549 0.283493 -1.386926 30 6 0 6.367427 0.238922 -0.627064 31 6 0 7.609989 0.650993 -1.200518 32 1 0 -1.538708 -2.019641 1.021258 33 1 0 -0.345900 1.022477 1.144174 34 1 0 -1.815376 0.405587 1.939303 35 1 0 -0.137765 -2.106977 -1.696573 36 1 0 -1.789394 -2.680576 -1.379116 37 1 0 -0.406952 -3.493544 -0.621795 38 1 0 -1.036873 1.216811 -1.329802 39 1 0 -2.794834 0.038113 -2.528390 40 1 0 -5.988627 -1.401960 0.967897 41 1 0 -5.200505 -0.328862 -3.117468 42 1 0 -3.527707 2.261420 2.279963 43 1 0 3.074638 -1.355122 3.209628 44 1 0 -2.674835 4.499369 -1.124197 45 1 0 5.104027 -0.969962 2.275521 46 1 0 3.073666 -0.085957 -1.403044 47 1 0 7.234561 -0.252411 1.285439 48 1 0 5.227036 0.633178 -2.413321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732540 4.675546 0.000000 4 O 4.610885 4.267325 6.289843 0.000000 5 N 5.067328 3.584755 6.182869 2.934159 0.000000 6 N 2.560374 5.324345 8.704597 3.118262 4.785619 7 N 5.929259 4.713061 6.530907 2.781493 1.348967 8 N 7.147326 4.915291 6.331660 4.781020 2.188708 9 N 9.349954 12.820856 15.763669 9.517928 11.034118 10 C 3.857813 2.896539 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358260 2.388550 3.834090 12 C 3.665458 2.949879 6.381481 2.403528 1.446949 13 C 5.007364 2.370545 4.134372 2.416537 2.905295 14 C 3.915884 4.121003 6.385375 2.803175 5.017307 15 C 1.749067 4.142581 7.824175 3.020895 4.294381 16 C 5.218506 1.352190 3.587912 3.733132 3.451366 17 C 6.245471 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242586 9.959078 4.387961 5.630764 19 C 6.522255 2.333582 2.342320 4.862854 4.493588 20 C 7.387961 4.108671 2.352906 4.131669 4.659337 21 C 5.947324 3.760071 6.057395 4.198784 1.342230 22 C 1.712244 5.992491 10.132494 5.132857 5.850349 23 C 7.481950 3.589845 1.337420 4.990099 4.985761 24 C 3.978311 7.617127 11.115701 5.177407 6.576538 25 C 7.068704 5.329444 6.576863 4.018812 2.086508 26 C 4.705983 8.707105 12.419511 6.546069 7.708894 27 C 4.969022 8.038245 11.052609 4.886109 6.641613 28 C 6.079707 9.978879 13.521092 7.463403 8.720321 29 C 6.287104 9.399056 12.272166 6.053617 7.789309 30 C 6.764803 10.295588 13.459755 7.256813 8.761260 31 C 8.190138 11.684638 14.718293 8.480235 9.995501 32 H 2.772007 2.352182 6.055206 3.300942 4.102425 33 H 3.282715 3.886761 7.436452 2.583464 2.072628 34 H 3.387930 2.295876 6.353744 3.350894 2.058493 35 H 4.374438 4.970761 6.948076 2.510093 5.175725 36 H 4.787458 3.943189 5.453866 3.084153 5.164524 37 H 3.825926 4.633450 7.067800 3.834426 5.931539 38 H 5.200577 4.596393 6.395970 0.976267 2.442348 39 H 6.451720 4.489805 4.497199 2.318145 3.865738 40 H 6.925030 2.571051 2.606560 5.835774 5.191503 41 H 8.343607 5.192482 2.594902 4.753175 5.460646 42 H 5.848569 3.374619 6.074835 4.870512 2.131696 43 H 2.448293 6.801326 11.091040 6.176854 6.673026 44 H 8.005508 6.333120 7.070924 4.614869 3.127565 45 H 4.438825 8.683304 12.657643 7.046665 7.962886 46 H 4.892589 7.414994 10.127135 3.951846 5.979554 47 H 6.782687 10.838710 14.515737 8.504367 9.630511 48 H 7.110079 9.876008 12.391710 6.205776 8.090189 6 7 8 9 10 6 N 0.000000 7 N 5.072803 0.000000 8 N 6.940221 2.254099 0.000000 9 N 7.604354 10.639885 12.636748 0.000000 10 C 3.217740 2.972540 4.483149 10.352307 0.000000 11 C 2.491190 4.450863 5.924993 10.035685 1.560337 12 C 3.555377 2.423311 3.604869 10.380172 1.545644 13 C 4.660358 3.414761 4.374850 11.797664 1.533370 14 C 3.017786 5.374522 7.003099 10.081435 2.547822 15 C 1.296632 4.883452 6.480952 8.863269 2.551358 16 C 5.511302 4.288399 4.629054 12.897880 2.575567 17 C 5.487197 3.711992 4.708108 12.192221 2.545281 18 C 1.375665 5.969217 7.734297 6.862216 4.425934 19 C 6.841575 5.211309 5.172825 14.195853 3.864704 20 C 6.822385 4.735161 5.242012 13.547021 3.840310 21 C 6.031506 2.196794 1.321494 12.226832 3.589338 22 C 2.312736 6.456868 7.925808 7.773998 4.803507 23 C 7.385289 5.374207 5.438709 14.469247 4.330207 24 C 2.450213 6.675035 8.575216 5.392867 5.530121 25 C 6.382051 1.323146 1.351902 11.680796 4.115544 26 C 3.739035 7.857662 9.650186 4.830780 6.820961 27 C 2.823189 6.465206 8.545188 4.833850 5.580631 28 C 4.872162 8.708589 10.569436 3.508803 7.915595 29 C 4.207666 7.471164 9.567411 3.511695 6.871267 30 C 5.065346 8.540681 10.536415 2.591367 7.943105 31 C 6.460390 9.668746 11.670262 1.162168 9.259462 32 H 3.327431 4.964962 6.078409 10.930334 2.143536 33 H 2.933254 2.723846 4.167109 9.396805 2.156988 34 H 4.027898 3.299636 3.917584 11.056610 2.192822 35 H 2.780317 5.274875 7.146446 9.288872 2.819907 36 H 4.054357 5.497429 6.953277 11.040914 2.762344 37 H 3.255329 6.380587 7.964584 10.132125 3.498197 38 H 3.765679 1.930766 4.058495 9.666376 1.931964 39 H 5.256046 3.571036 4.960650 11.487497 2.702495 40 H 7.574482 6.041670 5.717762 15.035867 4.728089 41 H 7.565545 5.319020 5.838998 13.959547 4.710706 42 H 6.380457 3.225883 2.149958 12.836772 3.995456 43 H 3.356148 7.313539 8.666731 7.746665 5.822782 44 H 7.088932 2.102278 2.147719 11.841855 4.951010 45 H 4.102513 8.277216 9.913726 5.632717 7.117898 46 H 2.438704 5.715711 7.875890 5.656007 4.791440 47 H 5.840026 9.661656 11.448236 3.487802 8.898010 48 H 4.837742 7.602661 9.758297 3.493153 7.195284 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074131 0.000000 15 C 1.504035 2.895963 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839253 4.483236 17 C 3.559971 3.641992 1.396117 3.617953 4.908801 18 C 3.670325 4.422048 5.896727 4.272906 2.218035 19 C 4.437994 4.399613 2.449868 4.856644 5.819668 20 C 4.734100 4.806557 2.440365 4.676207 6.160446 21 C 4.890738 2.532265 3.596649 6.104872 5.421444 22 C 3.911260 4.560579 6.181609 4.754337 2.436683 23 C 5.066585 5.087674 2.796963 5.185880 6.520401 24 C 4.932974 5.536303 7.029430 5.321534 3.579920 25 C 5.633358 3.472238 4.210593 6.555708 6.139633 26 C 6.163796 6.680070 8.326393 6.593963 4.726975 27 C 5.207236 5.773471 7.034716 5.363763 4.112838 28 C 7.352837 7.802219 9.426206 7.666525 5.972774 29 C 6.568496 7.038866 8.302590 6.633428 5.497893 30 C 7.532608 7.964475 9.421633 7.689361 6.300909 31 C 8.906689 9.284960 10.719488 8.994727 7.711610 32 H 1.094934 2.821456 2.624949 2.153531 2.108754 33 H 2.799010 1.093227 3.462237 4.138172 2.571658 34 H 2.758718 1.090160 2.832790 4.230013 3.102875 35 H 2.161141 4.167661 3.546120 1.090867 2.735199 36 H 2.170873 4.236718 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718685 38 H 3.217230 2.403591 2.737854 3.769073 3.739956 39 H 3.742951 3.874245 2.127765 3.615118 4.931721 40 H 5.151446 5.082649 3.426008 5.639113 6.461143 41 H 5.616613 5.716586 3.426120 5.377868 7.018626 42 H 5.077131 2.872910 3.899637 6.379134 5.602050 43 H 4.946339 5.438187 7.182977 5.796190 3.496994 44 H 6.482404 4.455074 5.010485 7.271746 6.979129 45 H 6.352352 6.865277 8.598272 6.900669 4.858527 46 H 4.548556 5.164748 6.182664 4.602082 3.699439 47 H 8.294705 8.709955 10.413195 8.642022 6.871815 48 H 7.030915 7.466386 8.549205 6.963459 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630002 6.807180 0.000000 19 C 1.384363 2.782145 7.988789 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714425 4.289736 6.801740 4.473749 4.969032 22 C 6.646061 7.284090 1.372708 7.997420 8.548293 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901087 7.784277 1.469617 9.252403 9.152959 25 C 4.857973 4.332346 7.233970 5.526186 5.056873 26 C 9.115667 9.143700 2.510216 10.480815 10.508668 27 C 8.093065 7.557331 2.478433 9.395455 8.929855 28 C 10.307748 10.134309 3.778591 11.665633 11.512532 29 C 9.412024 8.723535 3.757900 10.697280 10.085678 30 C 10.446915 9.952365 4.270877 11.770313 11.326915 31 C 11.791060 11.168581 5.700055 13.099981 12.533400 32 H 2.737662 3.837112 4.307425 3.962272 4.801891 33 H 4.133947 4.488784 3.596642 5.466076 5.744832 34 H 2.891818 4.132062 4.747544 4.171619 5.127129 35 H 4.570475 3.837346 4.077921 5.591395 4.993590 36 H 3.384774 2.985131 5.339000 4.164542 3.833082 37 H 4.554604 4.616772 4.296725 5.514039 5.563906 38 H 4.020755 2.915576 4.908679 5.078327 4.234398 39 H 3.349589 1.084259 6.596229 3.866306 2.150506 40 H 2.152655 3.865446 8.640539 1.083350 3.409542 41 H 3.840761 2.165719 8.911890 3.398744 1.084071 42 H 3.636442 4.776065 7.073096 4.322416 5.333930 43 H 7.563843 8.323450 2.218187 8.904278 9.574158 44 H 5.746582 4.884022 7.942164 6.309432 5.514153 45 H 9.242907 9.538830 2.743590 10.610027 10.877455 46 H 7.324392 6.592443 2.662020 8.582375 7.954143 47 H 11.242284 11.166726 4.655877 12.608752 12.543522 48 H 9.749149 8.803117 4.626057 10.979846 10.132391 21 22 23 24 25 21 C 0.000000 22 C 6.856612 0.000000 23 C 5.027912 8.836932 0.000000 24 C 7.787395 2.539047 9.789187 0.000000 25 C 2.085868 7.650961 5.590516 7.917881 0.000000 26 C 8.848091 3.031419 11.092073 1.401956 9.051529 27 C 7.923620 3.772246 9.741360 1.401714 7.697003 28 C 9.877318 4.413749 12.193213 2.423510 9.866022 29 C 9.055641 4.954799 10.973654 2.423491 8.635116 30 C 9.976520 5.219106 12.145578 2.801503 9.681251 31 C 11.199289 6.624802 13.414721 4.230702 10.752638 32 H 4.928902 4.214642 4.827460 5.685282 6.023752 33 H 3.209969 3.808732 6.128323 4.610666 3.867729 34 H 2.647307 4.569322 5.117019 6.005601 4.132810 35 H 6.379163 4.855175 5.742099 4.875789 6.502386 36 H 6.126884 5.779574 4.328573 6.383519 6.555508 37 H 6.988795 4.638183 5.938280 5.353296 7.576502 38 H 3.680184 5.649361 5.132898 5.589725 3.148863 39 H 4.686698 7.264707 3.374555 7.403912 4.290617 40 H 4.977126 8.498061 2.161358 9.968086 6.266644 41 H 5.762187 9.422129 2.143135 9.827703 5.533406 42 H 1.081279 6.921032 5.115355 8.175735 3.145668 43 H 7.592575 1.080552 9.807615 2.948251 8.455353 44 H 3.131122 8.473476 6.180151 8.485014 1.081269 45 H 9.019527 2.736431 11.338946 2.163181 9.450070 46 H 7.300079 4.031004 8.831037 2.144392 6.966514 47 H 10.741941 5.077026 13.186274 3.407542 10.790473 48 H 9.367800 5.896310 11.124338 3.407547 8.717591 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131720 8.072743 7.510002 8.386003 33 H 5.703813 4.896848 6.796898 6.133181 6.987131 34 H 7.040956 6.451385 8.255424 7.757300 8.577429 35 H 6.207857 4.664892 7.145787 5.849087 6.997473 36 H 7.674461 6.347001 8.729950 7.584149 8.696136 37 H 6.505772 5.547751 7.602107 6.796664 7.734569 38 H 6.919732 5.225764 7.767024 6.298221 7.501584 39 H 8.792643 6.997610 9.675239 8.071274 9.359615 40 H 11.137685 10.219854 12.371581 11.549124 12.566163 41 H 11.208172 9.474962 12.139391 10.552940 11.846584 42 H 9.168345 8.474624 10.279012 9.663523 10.509756 43 H 2.925932 4.318184 4.261151 5.319274 5.301287 44 H 9.617383 8.113481 10.319562 8.928753 10.008050 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302515 3.269920 0.000000 34 H 9.937616 2.607888 1.781051 0.000000 35 H 8.238942 3.058901 4.231625 4.727257 0.000000 36 H 9.973948 2.502294 4.707788 4.531775 1.776983 37 H 9.043421 2.480501 4.849414 4.872997 1.774873 38 H 8.666319 4.031618 2.575998 3.457050 3.462728 39 H 10.507103 4.290945 4.522607 4.588535 3.514733 40 H 13.922607 4.492900 6.144048 4.650470 6.467536 41 H 12.990134 5.778975 6.599614 6.129392 5.550853 42 H 11.779452 4.885482 3.598457 2.547987 6.810832 43 H 6.636512 5.149126 4.649640 5.350333 5.912328 44 H 10.981504 6.956382 4.760066 5.184858 7.099870 45 H 4.581505 6.841120 5.911976 7.062812 6.674333 46 H 4.600254 5.557910 4.405721 5.942696 3.805782 47 H 2.671529 8.953387 7.688217 9.097355 8.165966 48 H 2.673887 8.037977 6.623062 8.282072 6.066570 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969678 4.804739 0.000000 39 H 3.118174 4.670084 2.432359 0.000000 40 H 4.977639 6.169030 6.054522 4.949560 0.000000 41 H 4.493118 6.262727 4.787556 2.503785 4.296846 42 H 6.390142 7.160930 4.508421 5.347939 4.604128 43 H 6.817052 5.601260 6.642724 8.325662 9.336504 44 H 7.238826 8.323602 3.674287 4.678564 7.084049 45 H 7.987604 6.718170 7.449227 9.299773 11.177811 46 H 5.511984 4.933224 4.312668 5.976713 9.459301 47 H 9.717386 8.516760 8.798563 10.733986 13.276859 48 H 7.828208 7.209801 6.383667 8.044734 11.889723 41 42 43 44 45 41 H 0.000000 42 H 6.216114 0.000000 43 H 10.467251 7.585157 0.000000 44 H 5.802065 4.162224 9.279738 0.000000 45 H 11.648121 9.216760 2.267008 10.098631 0.000000 46 H 8.453412 7.915355 4.784090 7.358549 4.293677 47 H 13.191751 11.096613 4.714174 11.250862 2.456485 48 H 10.495474 10.065963 6.340640 8.890942 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off 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 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1738682012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.66D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2310 2045. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3153 597. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000067 -0.000000976 -0.000000754 2 9 0.000000065 -0.000000866 -0.000000401 3 9 0.000000013 0.000000120 -0.000000251 4 8 -0.000000033 0.000000448 0.000000102 5 7 -0.000000102 -0.000000386 0.000000737 6 7 -0.000000038 0.000000058 -0.000000332 7 7 -0.000000298 -0.000000025 0.000001176 8 7 -0.000000332 -0.000000375 0.000001417 9 7 -0.000000147 0.000001114 0.000000317 10 6 0.000000051 -0.000000029 0.000000049 11 6 0.000000117 -0.000000109 -0.000000441 12 6 -0.000000040 -0.000000376 0.000000368 13 6 -0.000000047 -0.000000008 -0.000000216 14 6 0.000000150 0.000000231 -0.000000958 15 6 0.000000135 -0.000000344 -0.000000458 16 6 0.000000032 -0.000000456 -0.000000066 17 6 -0.000000010 0.000000469 0.000000001 18 6 0.000000004 -0.000000358 -0.000000460 19 6 0.000000129 -0.000000380 -0.000000230 20 6 -0.000000049 0.000000507 -0.000000040 21 6 0.000000061 -0.000000887 0.000001179 22 6 0.000000147 -0.000000727 -0.000000413 23 6 0.000000053 0.000000117 -0.000000314 24 6 0.000000052 0.000000045 -0.000000237 25 6 -0.000000105 0.000000003 0.000001533 26 6 0.000000175 -0.000000181 -0.000000259 27 6 0.000000001 0.000000611 -0.000000197 28 6 -0.000000014 0.000000079 -0.000000113 29 6 -0.000000025 0.000000826 0.000000107 30 6 -0.000000057 0.000000607 0.000000007 31 6 -0.000000038 0.000000921 0.000000117 32 1 0.000000153 -0.000000453 -0.000000729 33 1 -0.000000086 -0.000000466 0.000000448 34 1 -0.000000002 -0.000000872 0.000000187 35 1 0.000000086 0.000000640 -0.000000761 36 1 0.000000133 0.000000425 -0.000000950 37 1 0.000000166 0.000000225 -0.000001284 38 1 -0.000000088 0.000000421 0.000000545 39 1 -0.000000044 0.000000788 0.000000123 40 1 0.000000077 -0.000000730 -0.000000391 41 1 -0.000000044 0.000000880 -0.000000010 42 1 -0.000000144 -0.000001046 0.000000990 43 1 0.000000163 -0.000001035 -0.000000501 44 1 -0.000000295 0.000000284 0.000001785 45 1 0.000000083 -0.000000595 -0.000000400 46 1 -0.000000019 0.000000711 -0.000000038 47 1 0.000000034 -0.000000082 -0.000000176 48 1 -0.000000092 0.000001232 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001785 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000032 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 1.82D-11 DEPred=-4.68D-12 R=-3.89D+00 Trust test=-3.89D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.58543008D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390891D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 -0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 -0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 -0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 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0.00000 0.00000 0.00000 0.00511 D104 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 0.00000 0.00000 -0.00000 -0.00000 3.13048 D112 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.531442D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726732 2.571937 2 9 0 -3.562986 -1.071724 1.753733 3 9 0 -7.004190 -1.083825 -1.411499 4 8 0 -0.860875 0.258421 -1.269408 5 7 0 -2.103439 2.031832 0.710577 6 7 0 1.541892 -1.033032 0.241348 7 7 0 -1.798954 2.729494 -0.403096 8 7 0 -3.482875 3.731125 0.711404 9 7 0 8.620900 0.986235 -1.665589 10 6 0 -1.547673 -0.221133 -0.144937 11 6 0 -0.889170 -1.576769 0.259138 12 6 0 -1.407275 0.798717 1.007975 13 6 0 -3.027266 -0.455960 -0.471873 14 6 0 -0.801486 -2.524479 -0.938158 15 6 0 0.471840 -1.400767 0.874603 16 6 0 -3.961824 -0.867179 0.477995 17 6 0 -3.505986 -0.269883 -1.770081 18 6 0 2.641011 -0.979582 1.066899 19 6 0 -5.299326 -1.084664 0.194707 20 6 0 -4.839762 -0.476111 -2.105836 21 6 0 -3.110406 2.639882 1.357008 22 6 0 2.392179 -1.322880 2.372486 23 6 0 -5.716757 -0.880297 -1.111859 24 6 0 3.933572 -0.568408 0.501219 25 6 0 -2.655842 3.736680 -0.358000 26 6 0 5.117454 -0.612735 1.250846 27 6 0 3.990417 -0.117211 -0.824674 28 6 0 6.322805 -0.213603 0.698908 29 6 0 5.191534 0.283536 -1.386911 30 6 0 6.367416 0.238945 -0.627056 31 6 0 7.609975 0.651028 -1.200507 32 1 0 -1.538713 -2.019644 1.021263 33 1 0 -0.345892 1.022466 1.144164 34 1 0 -1.815372 0.405589 1.939294 35 1 0 -0.137770 -2.107002 -1.696567 36 1 0 -1.789402 -2.680588 -1.379109 37 1 0 -0.406967 -3.493561 -0.621782 38 1 0 -1.036867 1.216793 -1.329814 39 1 0 -2.794839 0.038100 -2.528391 40 1 0 -5.988628 -1.401947 0.967909 41 1 0 -5.200514 -0.328866 -3.117462 42 1 0 -3.527679 2.261445 2.279955 43 1 0 3.074639 -1.355146 3.209624 44 1 0 -2.674803 4.499365 -1.124222 45 1 0 5.104030 -0.970009 2.275506 46 1 0 3.073651 -0.085911 -1.403026 47 1 0 7.234560 -0.252436 1.285430 48 1 0 5.227016 0.633245 -2.413298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429023 0.000000 3 F 8.732542 4.675545 0.000000 4 O 4.610893 4.267326 6.289843 0.000000 5 N 5.067343 3.584761 6.182870 2.934159 0.000000 6 N 2.560373 5.324339 8.704597 3.118257 4.785603 7 N 5.929273 4.713065 6.530908 2.781491 1.348967 8 N 7.147340 4.915306 6.331677 4.781022 2.188708 9 N 9.349953 12.820843 15.763665 9.517917 11.034078 10 C 3.857821 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358262 2.388551 3.834090 12 C 3.665472 2.949880 6.381480 2.403529 1.446949 13 C 5.007369 2.370545 4.134372 2.416537 2.905297 14 C 3.915877 4.121002 6.385380 2.803174 5.017308 15 C 1.749067 4.142578 7.824176 3.020897 4.294379 16 C 5.218508 1.352190 3.587912 3.733133 3.451370 17 C 6.245476 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242580 9.959077 4.387960 5.630753 19 C 6.522256 2.333582 2.342320 4.862854 4.493591 20 C 7.387965 4.108672 2.352906 4.131669 4.659337 21 C 5.947339 3.760086 6.057407 4.198786 1.342230 22 C 1.712244 5.992489 10.132494 5.132862 5.850352 23 C 7.481952 3.589845 1.337420 4.990099 4.985763 24 C 3.978311 7.617119 11.115700 5.177402 6.576517 25 C 7.068718 5.329454 6.576873 4.018813 2.086508 26 C 4.705983 8.707100 12.419511 6.546069 7.708886 27 C 4.969022 8.038231 11.052605 4.886095 6.641570 28 C 6.079707 9.978872 13.521091 7.463400 8.720304 29 C 6.287104 9.399042 12.272162 6.053602 7.789263 30 C 6.764803 10.295576 13.459752 7.256803 8.761226 31 C 8.190137 11.684625 14.718290 8.480224 9.995462 32 H 2.772005 2.352178 6.055206 3.300942 4.102426 33 H 3.282728 3.886760 7.436452 2.583467 2.072628 34 H 3.387947 2.295875 6.353739 3.350894 2.058493 35 H 4.374430 4.970762 6.948085 2.510094 5.175726 36 H 4.787452 3.943189 5.453871 3.084149 5.164524 37 H 3.825914 4.633445 7.067802 3.834426 5.931540 38 H 5.200587 4.596395 6.395972 0.976267 2.442347 39 H 6.451726 4.489805 4.497199 2.318145 3.865736 40 H 6.925031 2.571052 2.606559 5.835774 5.191507 41 H 8.343611 5.192482 2.594902 4.753175 5.460645 42 H 5.848584 3.374637 6.074850 4.870516 2.131697 43 H 2.448293 6.801324 11.091041 6.176860 6.673031 44 H 8.005522 6.333129 7.070936 4.614869 3.127565 45 H 4.438825 8.683303 12.657644 7.046670 7.962892 46 H 4.892589 7.414977 10.127130 3.951824 5.979498 47 H 6.782687 10.838705 14.515737 8.504366 9.630501 48 H 7.110079 9.875991 12.391704 6.205756 8.090130 6 7 8 9 10 6 N 0.000000 7 N 5.072787 0.000000 8 N 6.940203 2.254099 0.000000 9 N 7.604354 10.639840 12.636688 0.000000 10 C 3.217734 2.972539 4.483154 10.352294 0.000000 11 C 2.491190 4.450861 5.924997 10.035686 1.560337 12 C 3.555363 2.423311 3.604869 10.380145 1.545644 13 C 4.660354 3.414762 4.374861 11.797655 1.533371 14 C 3.017792 5.374521 7.003105 10.081449 2.547822 15 C 1.296632 4.883449 6.480950 8.863269 2.551359 16 C 5.511298 4.288402 4.629069 12.897870 2.575567 17 C 5.487196 3.711990 4.708118 12.192215 2.545282 18 C 1.375665 5.969206 7.734282 6.862215 4.425931 19 C 6.841572 5.211312 5.172842 14.195845 3.864705 20 C 6.822385 4.735160 5.242024 13.547018 3.840311 21 C 6.031490 2.196793 1.321494 12.226781 3.589342 22 C 2.312736 6.456872 7.925807 7.773997 4.803510 23 C 7.385288 5.374208 5.438725 14.469242 4.330207 24 C 2.450213 6.675014 8.575188 5.392867 5.530115 25 C 6.382033 1.323146 1.351902 11.680738 4.115546 26 C 3.739034 7.857654 9.650169 4.830780 6.820959 27 C 2.823190 6.465159 8.545134 4.833850 5.580617 28 C 4.872161 8.708571 10.569408 3.508802 7.915590 29 C 4.207667 7.471113 9.567349 3.511695 6.871252 30 C 5.065346 8.540644 10.536367 2.591367 7.943094 31 C 6.460390 9.668704 11.670206 1.162167 9.259450 32 H 3.327432 4.964961 6.078414 10.930335 2.143536 33 H 2.933236 2.723848 4.167106 9.396775 2.156988 34 H 4.027887 3.299636 3.917584 11.056587 2.192821 35 H 2.780322 5.274874 7.146452 9.288884 2.819909 36 H 4.054361 5.497426 6.953285 11.040926 2.762342 37 H 3.255342 6.380585 7.964589 10.132152 3.498196 38 H 3.765668 1.930764 4.058496 9.666352 1.931964 39 H 5.256046 3.571032 4.960656 11.487493 2.702495 40 H 7.574479 6.041674 5.717781 15.035858 4.728089 41 H 7.565547 5.319018 5.839009 13.959546 4.710707 42 H 6.380443 3.225883 2.149958 12.836722 3.995463 43 H 3.356149 7.313546 8.666732 7.746663 5.822786 44 H 7.088914 2.102278 2.147719 11.841793 4.951012 45 H 4.102511 8.277223 9.913728 5.632716 7.117901 46 H 2.438706 5.715649 7.875824 5.656007 4.791420 47 H 5.840026 9.661646 11.448217 3.487801 8.898008 48 H 4.837744 7.602594 9.758218 3.493153 7.195265 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074133 0.000000 15 C 1.504035 2.895961 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394543 3.839254 4.483234 17 C 3.559973 3.641991 1.396117 3.617958 4.908803 18 C 3.670325 4.422040 5.896725 4.272908 2.218035 19 C 4.437994 4.399612 2.449868 4.856647 5.819667 20 C 4.734102 4.806555 2.440365 4.676212 6.160448 21 C 4.890742 2.532265 3.596659 6.104877 5.421443 22 C 3.911260 4.560583 6.181611 4.754335 2.436683 23 C 5.066586 5.087673 2.796963 5.185884 6.520402 24 C 4.932974 5.536288 7.029426 5.321541 3.579921 25 C 5.633359 3.472238 4.210600 6.555710 6.139631 26 C 6.163796 6.680065 8.326392 6.593963 4.726974 27 C 5.207237 5.773440 7.034706 5.363781 4.112839 28 C 7.352837 7.802209 9.426203 7.666528 5.972774 29 C 6.568498 7.038833 8.302579 6.633446 5.497894 30 C 7.532609 7.964452 9.421626 7.689373 6.300909 31 C 8.906689 9.284935 10.719479 8.994740 7.711610 32 H 1.094934 2.821456 2.624949 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138170 2.571654 34 H 2.758717 1.090160 2.832787 4.230012 3.102874 35 H 2.161141 4.167661 3.546125 1.090867 2.735198 36 H 2.170873 4.236716 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718687 38 H 3.217230 2.403591 2.737855 3.769073 3.739956 39 H 3.742953 3.874244 2.127765 3.615122 4.931724 40 H 5.151446 5.082649 3.426008 5.639115 6.461142 41 H 5.616616 5.716585 3.426120 5.377874 7.018629 42 H 5.077137 2.872911 3.899649 6.379142 5.602050 43 H 4.946339 5.438192 7.182980 5.796187 3.496994 44 H 6.482404 4.455074 5.010492 7.271748 6.979127 45 H 6.352350 6.865284 8.598274 6.900662 4.858526 46 H 4.548559 5.164706 6.182650 4.602108 3.699440 47 H 8.294704 8.709949 10.413194 8.642023 6.871814 48 H 7.030918 7.466345 8.549191 6.963483 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629998 6.807180 0.000000 19 C 1.384363 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714439 4.289744 6.801726 4.473763 4.969041 22 C 6.646061 7.284094 1.372708 7.997419 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901082 7.784276 1.469617 9.252398 9.152958 25 C 4.857983 4.332352 7.233956 5.526197 5.056881 26 C 9.115664 9.143701 2.510216 10.480813 10.508669 27 C 8.093055 7.557325 2.478433 9.395447 8.929851 28 C 10.307743 10.134309 3.778591 11.665629 11.512533 29 C 9.412013 8.723528 3.757901 10.697272 10.085674 30 C 10.446907 9.952361 4.270877 11.770306 11.326912 31 C 11.791051 11.168576 5.700055 13.099973 12.533396 32 H 2.737660 3.837112 4.307424 3.962271 4.801892 33 H 4.133946 4.488785 3.596631 5.466075 5.744832 34 H 2.891814 4.132058 4.747539 4.171614 5.127124 35 H 4.570479 3.837355 4.077921 5.591400 4.993600 36 H 3.384776 2.985133 5.339002 4.164546 3.833086 37 H 4.554602 4.616774 4.296732 5.514038 5.563910 38 H 4.020757 2.915577 4.908674 5.078329 4.234400 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640536 1.083350 3.409542 41 H 3.840761 2.165719 8.911892 3.398744 1.084071 42 H 3.636459 4.776075 7.073082 4.322434 5.333942 43 H 7.563843 8.323454 2.218187 8.904278 9.574161 44 H 5.746592 4.884028 7.942150 6.309443 5.514161 45 H 9.242907 9.538833 2.743590 10.610027 10.877458 46 H 7.324379 6.592435 2.662021 8.582365 7.954137 47 H 11.242281 11.166727 4.655877 12.608750 12.543523 48 H 9.749136 8.803107 4.626057 10.979835 10.132385 21 22 23 24 25 21 C 0.000000 22 C 6.856612 0.000000 23 C 5.027925 8.836933 0.000000 24 C 7.787370 2.539047 9.789185 0.000000 25 C 2.085868 7.650963 5.590526 7.917855 0.000000 26 C 8.848077 3.031420 11.092073 1.401956 9.051516 27 C 7.923571 3.772245 9.741355 1.401714 7.696949 28 C 9.877295 4.413749 12.193212 2.423510 9.865997 29 C 9.055587 4.954798 10.973649 2.423491 8.635055 30 C 9.976478 5.219105 12.145574 2.801503 9.681205 31 C 11.199241 6.624801 13.414716 4.230701 10.752585 32 H 4.928907 4.214641 4.827460 5.685283 6.023754 33 H 3.209965 3.808734 6.128322 4.610647 3.867729 34 H 2.647307 4.569327 5.117014 6.005589 4.132810 35 H 6.379169 4.855171 5.742106 4.875793 6.502390 36 H 6.126891 5.779573 4.328578 6.383524 6.555511 37 H 6.988799 4.638181 5.938281 5.353311 7.576504 38 H 3.680184 5.649365 5.132900 5.589713 3.148863 39 H 4.686702 7.264711 3.374555 7.403912 4.290620 40 H 4.977142 8.498060 2.161358 9.968082 6.266657 41 H 5.762195 9.422133 2.143135 9.827704 5.533412 42 H 1.081279 6.921031 5.115370 8.175710 3.145668 43 H 7.592576 1.080552 9.807616 2.948251 8.455356 44 H 3.131122 8.473477 6.180162 8.484986 1.081269 45 H 9.019529 2.736432 11.338947 2.163181 9.450074 46 H 7.300020 4.031003 8.831030 2.144392 6.966446 47 H 10.741925 5.077026 13.186273 3.407542 10.790457 48 H 9.367732 5.896309 11.124330 3.407547 8.717512 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807104 6.131722 8.072743 7.510004 8.386004 33 H 5.703807 4.896811 6.796885 6.133142 6.987104 34 H 7.040954 6.451359 8.255416 7.757272 8.577409 35 H 6.207854 4.664910 7.145788 5.849105 6.997483 36 H 7.674460 6.347015 8.729953 7.584165 8.696145 37 H 6.505776 5.547783 7.602117 6.796698 7.734592 38 H 6.919729 5.225736 7.767015 6.298191 7.501564 39 H 8.792645 6.997605 9.675239 8.071268 9.359612 40 H 11.137682 10.219845 12.371577 11.549115 12.566156 41 H 11.208174 9.474961 12.139393 10.552938 11.846584 42 H 9.168331 8.474579 10.278989 9.663473 10.509716 43 H 2.925932 4.318182 4.261151 5.319272 5.301285 44 H 9.617369 8.113424 10.319536 8.928688 10.008000 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390828 1.084403 3.871878 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302485 3.269918 0.000000 34 H 9.937594 2.607887 1.781051 0.000000 35 H 8.238954 3.058901 4.231623 4.727256 0.000000 36 H 9.973959 2.502295 4.707785 4.531773 1.776983 37 H 9.043446 2.480500 4.849412 4.872996 1.774874 38 H 8.666296 4.031617 2.576000 3.457049 3.462729 39 H 10.507099 4.290945 4.522608 4.588531 3.514742 40 H 13.922599 4.492899 6.144047 4.650466 6.467541 41 H 12.990133 5.778976 6.599614 6.129387 5.550864 42 H 11.779406 4.885490 3.598453 2.547989 6.810840 43 H 6.636510 5.149126 4.649645 5.350340 5.912323 44 H 10.981447 6.956384 4.760066 5.184858 7.099873 45 H 4.581505 6.841118 5.911983 7.062821 6.674323 46 H 4.600254 5.557913 4.405671 5.942661 3.805811 47 H 2.671529 8.953386 7.688210 9.097352 8.165964 48 H 2.673887 8.037980 6.623015 8.282036 6.066596 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969675 4.804739 0.000000 39 H 3.118176 4.670088 2.432359 0.000000 40 H 4.977642 6.169028 6.054524 4.949560 0.000000 41 H 4.493123 6.262731 4.787557 2.503785 4.296846 42 H 6.390153 7.160937 4.508423 5.347945 4.604148 43 H 6.817050 5.601257 6.642729 8.325667 9.336503 44 H 7.238828 8.323604 3.674286 4.678566 7.084062 45 H 7.987597 6.718161 7.449232 9.299777 11.177810 46 H 5.512005 4.933267 4.312627 5.976705 9.459291 47 H 9.717386 8.516765 8.798559 10.733988 13.276856 48 H 7.828229 7.209843 6.383627 8.044725 11.889712 41 42 43 44 45 41 H 0.000000 42 H 6.216124 0.000000 43 H 10.467255 7.585158 0.000000 44 H 5.802071 4.162224 9.279741 0.000000 45 H 11.648124 9.216762 2.267010 10.098635 0.000000 46 H 8.453409 7.915300 4.784088 7.358478 4.293678 47 H 13.191754 11.096597 4.714174 11.250845 2.456485 48 H 10.495470 10.065900 6.340637 8.890857 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740529055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 34. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1619 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 34. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1448 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000211 -0.000000905 -0.000000485 2 9 0.000000107 -0.000000899 -0.000000222 3 9 0.000000043 0.000000127 -0.000000279 4 8 -0.000000050 0.000000438 0.000000228 5 7 -0.000000087 -0.000000344 0.000000866 6 7 0.000000110 -0.000000075 -0.000000409 7 7 -0.000000098 0.000000113 0.000001177 8 7 -0.000000141 -0.000000509 0.000001672 9 7 -0.000000054 0.000001147 0.000000237 10 6 -0.000000079 -0.000000027 -0.000000110 11 6 0.000000090 -0.000000235 -0.000000655 12 6 -0.000000040 -0.000000565 0.000000386 13 6 0.000000062 -0.000000004 0.000000065 14 6 0.000000087 0.000000407 -0.000000850 15 6 0.000000054 -0.000000259 -0.000000579 16 6 0.000000120 -0.000000350 -0.000000446 17 6 -0.000000005 0.000000457 0.000000017 18 6 0.000000190 -0.000000145 -0.000000296 19 6 -0.000000024 -0.000000403 -0.000000352 20 6 0.000000056 0.000000536 -0.000000108 21 6 -0.000000316 -0.000000609 0.000001011 22 6 0.000000052 -0.000000809 -0.000000617 23 6 -0.000000005 0.000000046 -0.000000050 24 6 0.000000006 0.000000022 -0.000000255 25 6 -0.000000286 -0.000000115 0.000001365 26 6 -0.000000110 -0.000000176 -0.000000307 27 6 -0.000000017 0.000000456 0.000000084 28 6 0.000000054 0.000000102 -0.000000152 29 6 -0.000000120 0.000000836 -0.000000007 30 6 -0.000000063 0.000000588 0.000000074 31 6 0.000000025 0.000000913 0.000000166 32 1 0.000000110 -0.000000516 -0.000000692 33 1 -0.000000018 -0.000000465 0.000000414 34 1 0.000000017 -0.000000811 0.000000252 35 1 0.000000092 0.000000622 -0.000000767 36 1 0.000000129 0.000000404 -0.000000960 37 1 0.000000216 0.000000188 -0.000001294 38 1 -0.000000116 0.000000430 0.000000490 39 1 -0.000000066 0.000000806 0.000000069 40 1 0.000000106 -0.000000714 -0.000000405 41 1 -0.000000034 0.000000881 -0.000000001 42 1 -0.000000054 -0.000001105 0.000000921 43 1 0.000000087 -0.000001071 -0.000000552 44 1 -0.000000296 0.000000273 0.000001817 45 1 0.000000102 -0.000000551 -0.000000424 46 1 -0.000000026 0.000000717 -0.000000050 47 1 0.000000039 -0.000000064 -0.000000173 48 1 -0.000000060 0.000001218 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001817 RMS 0.000000510 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 0.000000034 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= 7.28D-12 DEPred=-6.53D-12 R=-1.11D+00 Trust test=-1.11D+00 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.77030793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 -0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 0.00000 0.00000 0.00000 0.00000 1.94473 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 -0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 -0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05250 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92267 0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 -0.00000 0.00000 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2.09006 -0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00640 0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 3.12694 0.00000 0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D5 -2.79238 -0.00000 0.00000 -0.00000 -0.00000 -2.79238 D6 -0.71241 -0.00000 0.00000 -0.00000 -0.00000 -0.71241 D7 1.41114 -0.00000 0.00000 -0.00000 -0.00000 1.41114 D8 3.10118 -0.00000 0.00000 -0.00001 -0.00001 3.10117 D9 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D10 -0.99656 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 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 0.000024 0.000004 NO Predicted change in Energy=-6.912845D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726701 2.571942 2 9 0 -3.562988 -1.071729 1.753728 3 9 0 -7.004181 -1.083839 -1.411517 4 8 0 -0.860875 0.258443 -1.269397 5 7 0 -2.103456 2.031834 0.710594 6 7 0 1.541898 -1.033027 0.241347 7 7 0 -1.798973 2.729507 -0.403073 8 7 0 -3.482915 3.731109 0.711421 9 7 0 8.620917 0.986184 -1.665606 10 6 0 -1.547674 -0.221122 -0.144932 11 6 0 -0.889165 -1.576757 0.259136 12 6 0 -1.407284 0.798723 1.007987 13 6 0 -3.027264 -0.455954 -0.471874 14 6 0 -0.801477 -2.524460 -0.938165 15 6 0 0.471843 -1.400752 0.874603 16 6 0 -3.961824 -0.867182 0.477990 17 6 0 -3.505980 -0.269876 -1.770083 18 6 0 2.641015 -0.979571 1.066899 19 6 0 -5.299323 -1.084673 0.194697 20 6 0 -4.839754 -0.476109 -2.105843 21 6 0 -3.110437 2.639867 1.357020 22 6 0 2.392180 -1.322856 2.372489 23 6 0 -5.716750 -0.880304 -1.111870 24 6 0 3.933579 -0.568408 0.501217 25 6 0 -2.655875 3.736681 -0.357978 26 6 0 5.117457 -0.612718 1.250850 27 6 0 3.990430 -0.117241 -0.824686 28 6 0 6.322811 -0.213599 0.698908 29 6 0 5.191550 0.283493 -1.386926 30 6 0 6.367429 0.238919 -0.627065 31 6 0 7.609991 0.650988 -1.200520 32 1 0 -1.538707 -2.019639 1.021259 33 1 0 -0.345902 1.022479 1.144176 34 1 0 -1.815378 0.405588 1.939304 35 1 0 -0.137765 -2.106975 -1.696572 36 1 0 -1.789392 -2.680575 -1.379115 37 1 0 -0.406950 -3.493541 -0.621794 38 1 0 -1.036874 1.216813 -1.329800 39 1 0 -2.794833 0.038114 -2.528390 40 1 0 -5.988626 -1.401962 0.967895 41 1 0 -5.200503 -0.328863 -3.117469 42 1 0 -3.527712 2.261418 2.279962 43 1 0 3.074638 -1.355118 3.209628 44 1 0 -2.674840 4.499369 -1.124195 45 1 0 5.104029 -0.969967 2.275519 46 1 0 3.073666 -0.085953 -1.403042 47 1 0 7.234563 -0.252419 1.285436 48 1 0 5.227037 0.633179 -2.413321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732540 4.675546 0.000000 4 O 4.610884 4.267325 6.289843 0.000000 5 N 5.067327 3.584755 6.182869 2.934159 0.000000 6 N 2.560374 5.324346 8.704597 3.118262 4.785621 7 N 5.929258 4.713060 6.530907 2.781493 1.348967 8 N 7.147325 4.915289 6.331658 4.781019 2.188708 9 N 9.349954 12.820858 15.763669 9.517929 11.034124 10 C 3.857813 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358260 2.388550 3.834090 12 C 3.665457 2.949879 6.381481 2.403528 1.446949 13 C 5.007364 2.370545 4.134372 2.416536 2.905295 14 C 3.915885 4.121002 6.385374 2.803175 5.017307 15 C 1.749067 4.142582 7.824175 3.020895 4.294382 16 C 5.218506 1.352190 3.587912 3.733132 3.451366 17 C 6.245470 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242587 9.959078 4.387961 5.630766 19 C 6.522255 2.333582 2.342320 4.862854 4.493587 20 C 7.387961 4.108671 2.352906 4.131669 4.659337 21 C 5.947324 3.760069 6.057393 4.198783 1.342230 22 C 1.712244 5.992492 10.132494 5.132856 5.850350 23 C 7.481950 3.589845 1.337420 4.990099 4.985761 24 C 3.978311 7.617128 11.115701 5.177407 6.576541 25 C 7.068703 5.329443 6.576862 4.018812 2.086508 26 C 4.705983 8.707107 12.419511 6.546070 7.708899 27 C 4.969022 8.038246 11.052608 4.886110 6.641616 28 C 6.079707 9.978881 13.521092 7.463404 8.720326 29 C 6.287104 9.399057 12.272165 6.053617 7.789313 30 C 6.764803 10.295589 13.459755 7.256814 8.761265 31 C 8.190138 11.684640 14.718294 8.480236 9.995506 32 H 2.772008 2.352182 6.055207 3.300943 4.102425 33 H 3.282714 3.886761 7.436452 2.583464 2.072628 34 H 3.387930 2.295876 6.353745 3.350894 2.058493 35 H 4.374438 4.970761 6.948074 2.510093 5.175725 36 H 4.787458 3.943188 5.453865 3.084154 5.164524 37 H 3.825927 4.633450 7.067799 3.834426 5.931539 38 H 5.200576 4.596393 6.395970 0.976267 2.442348 39 H 6.451720 4.489805 4.497199 2.318146 3.865738 40 H 6.925031 2.571051 2.606560 5.835774 5.191503 41 H 8.343607 5.192482 2.594902 4.753175 5.460646 42 H 5.848568 3.374616 6.074833 4.870511 2.131696 43 H 2.448292 6.801327 11.091040 6.176853 6.673027 44 H 8.005507 6.333119 7.070923 4.614869 3.127565 45 H 4.438825 8.683306 12.657644 7.046666 7.962891 46 H 4.892589 7.414994 10.127135 3.951846 5.979555 47 H 6.782687 10.838712 14.515738 8.504368 9.630517 48 H 7.110079 9.876009 12.391709 6.205776 8.090192 6 7 8 9 10 6 N 0.000000 7 N 5.072805 0.000000 8 N 6.940223 2.254099 0.000000 9 N 7.604354 10.639891 12.636757 0.000000 10 C 3.217741 2.972540 4.483149 10.352308 0.000000 11 C 2.491190 4.450863 5.924993 10.035685 1.560337 12 C 3.555379 2.423311 3.604869 10.380176 1.545644 13 C 4.660358 3.414761 4.374848 11.797665 1.533370 14 C 3.017785 5.374523 7.003098 10.081434 2.547822 15 C 1.296631 4.883452 6.480952 8.863269 2.551358 16 C 5.511303 4.288399 4.629052 12.897881 2.575567 17 C 5.487197 3.711992 4.708106 12.192221 2.545281 18 C 1.375665 5.969219 7.734300 6.862216 4.425935 19 C 6.841575 5.211309 5.172822 14.195854 3.864704 20 C 6.822385 4.735161 5.242010 13.547021 3.840310 21 C 6.031509 2.196793 1.321494 12.226840 3.589337 22 C 2.312736 6.456869 7.925809 7.773998 4.803507 23 C 7.385289 5.374208 5.438707 14.469247 4.330207 24 C 2.450213 6.675038 8.575221 5.392867 5.530122 25 C 6.382053 1.323146 1.351902 11.680804 4.115543 26 C 3.739035 7.857667 9.650193 4.830780 6.820962 27 C 2.823189 6.465208 8.545192 4.833850 5.580632 28 C 4.872161 8.708594 10.569444 3.508803 7.915596 29 C 4.207666 7.471168 9.567416 3.511695 6.871268 30 C 5.065346 8.540686 10.536423 2.591367 7.943106 31 C 6.460390 9.668752 11.670271 1.162168 9.259464 32 H 3.327431 4.964962 6.078408 10.930333 2.143536 33 H 2.933256 2.723846 4.167110 9.396810 2.156988 34 H 4.027899 3.299636 3.917584 11.056614 2.192822 35 H 2.780317 5.274875 7.146445 9.288870 2.819907 36 H 4.054356 5.497430 6.953276 11.040912 2.762344 37 H 3.255327 6.380587 7.964583 10.132121 3.498197 38 H 3.765680 1.930767 4.058495 9.666379 1.931964 39 H 5.256046 3.571037 4.960649 11.487497 2.702495 40 H 7.574482 6.041670 5.717760 15.035868 4.728089 41 H 7.565545 5.319021 5.838996 13.959546 4.710706 42 H 6.380459 3.225883 2.149958 12.836780 3.995455 43 H 3.356148 7.313540 8.666733 7.746665 5.822782 44 H 7.088934 2.102278 2.147719 11.841864 4.951010 45 H 4.102513 8.277221 9.913734 5.632717 7.117900 46 H 2.438704 5.715712 7.875892 5.656007 4.791440 47 H 5.840026 9.661662 11.448246 3.487802 8.898012 48 H 4.837742 7.602664 9.758301 3.493153 7.195285 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074130 0.000000 15 C 1.504035 2.895963 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839252 4.483236 17 C 3.559971 3.641992 1.396117 3.617953 4.908801 18 C 3.670325 4.422050 5.896727 4.272905 2.218035 19 C 4.437994 4.399613 2.449868 4.856643 5.819668 20 C 4.734100 4.806557 2.440365 4.676206 6.160445 21 C 4.890738 2.532265 3.596647 6.104871 5.421445 22 C 3.911260 4.560580 6.181609 4.754337 2.436683 23 C 5.066585 5.087674 2.796963 5.185879 6.520401 24 C 4.932974 5.536306 7.029430 5.321533 3.579920 25 C 5.633357 3.472238 4.210592 6.555707 6.139633 26 C 6.163796 6.680074 8.326394 6.593961 4.726975 27 C 5.207236 5.773473 7.034716 5.363763 4.112838 28 C 7.352837 7.802224 9.426207 7.666523 5.972774 29 C 6.568496 7.038869 8.302590 6.633427 5.497893 30 C 7.532608 7.964479 9.421634 7.689360 6.300909 31 C 8.906688 9.284965 10.719489 8.994726 7.711610 32 H 1.094934 2.821456 2.624949 2.153531 2.108754 33 H 2.799010 1.093227 3.462237 4.138172 2.571658 34 H 2.758718 1.090160 2.832790 4.230013 3.102875 35 H 2.161141 4.167661 3.546120 1.090867 2.735199 36 H 2.170873 4.236718 2.702656 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718685 38 H 3.217230 2.403591 2.737853 3.769074 3.739956 39 H 3.742951 3.874246 2.127765 3.615117 4.931721 40 H 5.151446 5.082649 3.426008 5.639112 6.461143 41 H 5.616613 5.716586 3.426120 5.377867 7.018626 42 H 5.077130 2.872910 3.899635 6.379132 5.602050 43 H 4.946339 5.438187 7.182978 5.796190 3.496994 44 H 6.482404 4.455074 5.010485 7.271746 6.979130 45 H 6.352351 6.865281 8.598273 6.900667 4.858527 46 H 4.548557 5.164748 6.182664 4.602082 3.699439 47 H 8.294705 8.709959 10.413197 8.642020 6.871815 48 H 7.030916 7.466389 8.549206 6.963458 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630002 6.807180 0.000000 19 C 1.384363 2.782145 7.988790 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714423 4.289735 6.801743 4.473747 4.969030 22 C 6.646061 7.284090 1.372708 7.997420 8.548293 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901088 7.784277 1.469617 9.252403 9.152959 25 C 4.857972 4.332345 7.233972 5.526184 5.056872 26 C 9.115668 9.143700 2.510216 10.480816 10.508668 27 C 8.093066 7.557330 2.478432 9.395455 8.929854 28 C 10.307749 10.134310 3.778591 11.665634 11.512533 29 C 9.412025 8.723534 3.757900 10.697281 10.085677 30 C 10.446916 9.952365 4.270877 11.770314 11.326914 31 C 11.791061 11.168581 5.700055 13.099982 12.533400 32 H 2.737662 3.837112 4.307425 3.962272 4.801891 33 H 4.133947 4.488784 3.596644 5.466076 5.744832 34 H 2.891818 4.132063 4.747546 4.171619 5.127129 35 H 4.570474 3.837345 4.077920 5.591394 4.993589 36 H 3.384773 2.985130 5.338999 4.164541 3.833081 37 H 4.554604 4.616771 4.296723 5.514038 5.563905 38 H 4.020755 2.915575 4.908680 5.078327 4.234398 39 H 3.349589 1.084259 6.596229 3.866306 2.150505 40 H 2.152655 3.865446 8.640540 1.083350 3.409542 41 H 3.840761 2.165719 8.911890 3.398744 1.084071 42 H 3.636439 4.776063 7.073099 4.322414 5.333928 43 H 7.563844 8.323450 2.218187 8.904279 9.574158 44 H 5.746581 4.884021 7.942166 6.309431 5.514152 45 H 9.242908 9.538830 2.743590 10.610029 10.877456 46 H 7.324392 6.592443 2.662020 8.582375 7.954142 47 H 11.242285 11.166726 4.655877 12.608753 12.543522 48 H 9.749150 8.803116 4.626057 10.979846 10.132391 21 22 23 24 25 21 C 0.000000 22 C 6.856614 0.000000 23 C 5.027911 8.836932 0.000000 24 C 7.787400 2.539047 9.789187 0.000000 25 C 2.085868 7.650963 5.590515 7.917886 0.000000 26 C 8.848097 3.031419 11.092074 1.401956 9.051536 27 C 7.923623 3.772246 9.741360 1.401714 7.697006 28 C 9.877326 4.413750 12.193214 2.423510 9.866029 29 C 9.055646 4.954799 10.973654 2.423491 8.635121 30 C 9.976527 5.219106 12.145579 2.801503 9.681258 31 C 11.199296 6.624802 13.414721 4.230702 10.752645 32 H 4.928901 4.214642 4.827460 5.685282 6.023751 33 H 3.209969 3.808733 6.128323 4.610670 3.867730 34 H 2.647307 4.569323 5.117020 6.005603 4.132810 35 H 6.379162 4.855175 5.742097 4.875788 6.502386 36 H 6.126883 5.779574 4.328572 6.383518 6.555508 37 H 6.988794 4.638183 5.938279 5.353294 7.576501 38 H 3.680183 5.649361 5.132898 5.589726 3.148863 39 H 4.686697 7.264706 3.374555 7.403912 4.290616 40 H 4.977124 8.498062 2.161358 9.968087 6.266643 41 H 5.762186 9.422129 2.143135 9.827702 5.533405 42 H 1.081279 6.921034 5.115352 8.175739 3.145668 43 H 7.592577 1.080552 9.807615 2.948251 8.455354 44 H 3.131122 8.473477 6.180150 8.485019 1.081269 45 H 9.019534 2.736431 11.338946 2.163181 9.450077 46 H 7.300081 4.031003 8.831036 2.144392 6.966515 47 H 10.741949 5.077026 13.186275 3.407542 10.790482 48 H 9.367803 5.896309 11.124337 3.407547 8.717595 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453296 1.429200 32 H 6.807104 6.131720 8.072742 7.510002 8.386003 33 H 5.703818 4.896851 6.796903 6.133184 6.987136 34 H 7.040960 6.451387 8.255428 7.757303 8.577433 35 H 6.207855 4.664892 7.145785 5.849086 6.997471 36 H 7.674459 6.347001 8.729948 7.584149 8.696134 37 H 6.505768 5.547749 7.602103 6.796662 7.734565 38 H 6.919735 5.225765 7.767027 6.298222 7.501587 39 H 8.792643 6.997609 9.675239 8.071273 9.359615 40 H 11.137686 10.219854 12.371583 11.549124 12.566164 41 H 11.208171 9.474962 12.139391 10.552939 11.846584 42 H 9.168352 8.474628 10.279020 9.663528 10.509763 43 H 2.925932 4.318183 4.261151 5.319274 5.301287 44 H 9.617389 8.113484 10.319569 8.928758 10.008057 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302520 3.269920 0.000000 34 H 9.937620 2.607888 1.781051 0.000000 35 H 8.238941 3.058901 4.231625 4.727257 0.000000 36 H 9.973947 2.502294 4.707788 4.531775 1.776983 37 H 9.043417 2.480501 4.849414 4.872998 1.774873 38 H 8.666322 4.031618 2.575997 3.457050 3.462728 39 H 10.507103 4.290945 4.522607 4.588535 3.514732 40 H 13.922608 4.492900 6.144048 4.650470 6.467535 41 H 12.990134 5.778975 6.599614 6.129393 5.550852 42 H 11.779459 4.885481 3.598457 2.547987 6.810831 43 H 6.636512 5.149126 4.649641 5.350334 5.912328 44 H 10.981512 6.956382 4.760066 5.184858 7.099870 45 H 4.581505 6.841120 5.911981 7.062816 6.674331 46 H 4.600254 5.557910 4.405722 5.942697 3.805782 47 H 2.671529 8.953386 7.688223 9.097359 8.165964 48 H 2.673887 8.037977 6.623064 8.282074 6.066570 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969679 4.804739 0.000000 39 H 3.118175 4.670083 2.432359 0.000000 40 H 4.977637 6.169029 6.054522 4.949560 0.000000 41 H 4.493118 6.262726 4.787556 2.503785 4.296846 42 H 6.390140 7.160928 4.508420 5.347937 4.604125 43 H 6.817052 5.601260 6.642723 8.325662 9.336505 44 H 7.238826 8.323602 3.674287 4.678564 7.084048 45 H 7.987602 6.718165 7.449229 9.299773 11.177812 46 H 5.511985 4.933224 4.312668 5.976712 9.459301 47 H 9.717384 8.516756 8.798566 10.733986 13.276860 48 H 7.828207 7.209799 6.383668 8.044734 11.889723 41 42 43 44 45 41 H 0.000000 42 H 6.216112 0.000000 43 H 10.467251 7.585159 0.000000 44 H 5.802064 4.162224 9.279739 0.000000 45 H 11.648121 9.216768 2.267008 10.098638 0.000000 46 H 8.453411 7.915356 4.784089 7.358551 4.293677 47 H 13.191751 11.096622 4.714174 11.250871 2.456485 48 H 10.495473 10.065967 6.340639 8.890947 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757733 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1738305530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2589. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3590 806. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2589. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3371 2822. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000084 -0.000001001 -0.000000745 2 9 0.000000077 -0.000000873 -0.000000338 3 9 0.000000078 0.000000134 -0.000000230 4 8 -0.000000016 0.000000381 0.000000073 5 7 -0.000000120 -0.000000517 0.000000908 6 7 0.000000056 0.000000065 -0.000000373 7 7 -0.000000227 0.000000009 0.000000888 8 7 -0.000000214 -0.000000567 0.000001349 9 7 -0.000000080 0.000001140 0.000000289 10 6 0.000000108 -0.000000059 0.000000040 11 6 0.000000076 -0.000000071 -0.000000486 12 6 -0.000000017 -0.000000439 0.000000340 13 6 0.000000026 0.000000018 -0.000000204 14 6 0.000000166 0.000000225 -0.000000968 15 6 0.000000111 -0.000000347 -0.000000421 16 6 -0.000000082 -0.000000492 -0.000000029 17 6 -0.000000083 0.000000472 -0.000000099 18 6 -0.000000063 -0.000000367 -0.000000435 19 6 0.000000117 -0.000000368 -0.000000260 20 6 -0.000000094 0.000000489 0.000000000 21 6 -0.000000082 -0.000000620 0.000001172 22 6 0.000000162 -0.000000725 -0.000000406 23 6 0.000000043 0.000000124 -0.000000353 24 6 0.000000078 0.000000043 -0.000000228 25 6 -0.000000221 0.000000133 0.000001738 26 6 0.000000241 -0.000000178 -0.000000265 27 6 0.000000028 0.000000640 -0.000000248 28 6 -0.000000004 0.000000138 -0.000000269 29 6 0.000000153 0.000000826 0.000000194 30 6 0.000000080 0.000000653 -0.000000053 31 6 -0.000000422 0.000000794 0.000000288 32 1 0.000000133 -0.000000459 -0.000000702 33 1 -0.000000047 -0.000000447 0.000000450 34 1 -0.000000025 -0.000000887 0.000000215 35 1 0.000000091 0.000000651 -0.000000759 36 1 0.000000118 0.000000431 -0.000000949 37 1 0.000000164 0.000000224 -0.000001273 38 1 -0.000000098 0.000000484 0.000000554 39 1 -0.000000016 0.000000791 0.000000119 40 1 0.000000088 -0.000000726 -0.000000393 41 1 -0.000000032 0.000000880 0.000000004 42 1 -0.000000123 -0.000001060 0.000000984 43 1 0.000000152 -0.000001027 -0.000000514 44 1 -0.000000269 0.000000236 0.000001790 45 1 0.000000072 -0.000000597 -0.000000403 46 1 -0.000000029 0.000000708 -0.000000037 47 1 -0.000000017 -0.000000085 -0.000000185 48 1 -0.000000121 0.000001219 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001790 RMS 0.000000513 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 0.000000048 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= 4.55D-13 DEPred=-6.91D-12 R=-6.58D-02 Trust test=-6.58D-02 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-3.35769804D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390892D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 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D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.286002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726747 2.571933 2 9 0 -3.562983 -1.071719 1.753736 3 9 0 -7.004195 -1.083817 -1.411486 4 8 0 -0.860877 0.258411 -1.269416 5 7 0 -2.103429 2.031830 0.710568 6 7 0 1.541890 -1.033035 0.241347 7 7 0 -1.798947 2.729488 -0.403108 8 7 0 -3.482856 3.731130 0.711399 9 7 0 8.620892 0.986260 -1.665577 10 6 0 -1.547672 -0.221138 -0.144942 11 6 0 -0.889172 -1.576775 0.259135 12 6 0 -1.407268 0.798714 1.007968 13 6 0 -3.027267 -0.455962 -0.471873 14 6 0 -0.801490 -2.524487 -0.938159 15 6 0 0.471838 -1.400775 0.874601 16 6 0 -3.961824 -0.867176 0.477999 17 6 0 -3.505990 -0.269888 -1.770081 18 6 0 2.641009 -0.979588 1.066899 19 6 0 -5.299327 -1.084657 0.194716 20 6 0 -4.839767 -0.476112 -2.105831 21 6 0 -3.110389 2.639888 1.357003 22 6 0 2.392178 -1.322892 2.372484 23 6 0 -5.716761 -0.880292 -1.111850 24 6 0 3.933569 -0.568408 0.501221 25 6 0 -2.655829 3.736679 -0.358010 26 6 0 5.117451 -0.612739 1.250847 27 6 0 3.990412 -0.117201 -0.824669 28 6 0 6.322802 -0.213601 0.698911 29 6 0 5.191528 0.283552 -1.386903 30 6 0 6.367411 0.238958 -0.627049 31 6 0 7.609969 0.651048 -1.200497 32 1 0 -1.538716 -2.019648 1.021261 33 1 0 -0.345884 1.022460 1.144153 34 1 0 -1.815365 0.405589 1.939289 35 1 0 -0.137772 -2.107013 -1.696568 36 1 0 -1.789406 -2.680594 -1.379111 37 1 0 -0.406975 -3.493570 -0.621781 38 1 0 -1.036865 1.216783 -1.329823 39 1 0 -2.794844 0.038091 -2.528393 40 1 0 -5.988628 -1.401935 0.967920 41 1 0 -5.200522 -0.328868 -3.117456 42 1 0 -3.527659 2.261456 2.279954 43 1 0 3.074637 -1.355161 3.209622 44 1 0 -2.674790 4.499361 -1.124234 45 1 0 5.104028 -0.970021 2.275504 46 1 0 3.073646 -0.085898 -1.403020 47 1 0 7.234557 -0.252437 1.285432 48 1 0 5.227010 0.633269 -2.413288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429020 0.000000 3 F 8.732540 4.675545 0.000000 4 O 4.610899 4.267326 6.289843 0.000000 5 N 5.067349 3.584761 6.182870 2.934159 0.000000 6 N 2.560373 5.324335 8.704597 3.118257 4.785595 7 N 5.929281 4.713064 6.530906 2.781490 1.348967 8 N 7.147345 4.915307 6.331681 4.781023 2.188708 9 N 9.349952 12.820834 15.763665 9.517912 11.034054 10 C 3.857824 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358262 2.388551 3.834089 12 C 3.665478 2.949880 6.381479 2.403529 1.446949 13 C 5.007370 2.370545 4.134372 2.416537 2.905298 14 C 3.915873 4.121005 6.385384 2.803173 5.017308 15 C 1.749067 4.142576 7.824176 3.020899 4.294378 16 C 5.218507 1.352190 3.587912 3.733133 3.451370 17 C 6.245477 3.614341 3.609503 2.743426 3.663155 18 C 2.536987 6.242575 9.959077 4.387961 5.630746 19 C 6.522254 2.333582 2.342320 4.862854 4.493591 20 C 7.387965 4.108672 2.352906 4.131669 4.659338 21 C 5.947343 3.760088 6.057412 4.198788 1.342230 22 C 1.712245 5.992485 10.132493 5.132866 5.850351 23 C 7.481951 3.589845 1.337420 4.990098 4.985763 24 C 3.978311 7.617113 11.115700 5.177402 6.576504 25 C 7.068725 5.329455 6.576875 4.018814 2.086508 26 C 4.705983 8.707094 12.419511 6.546070 7.708875 27 C 4.969022 8.038224 11.052606 4.886091 6.641550 28 C 6.079707 9.978865 13.521091 7.463400 8.720290 29 C 6.287103 9.399034 12.272163 6.053597 7.789240 30 C 6.764802 10.295568 13.459752 7.256800 8.761206 31 C 8.190136 11.684616 14.718290 8.480220 9.995440 32 H 2.772004 2.352178 6.055205 3.300942 4.102426 33 H 3.282736 3.886760 7.436451 2.583468 2.072628 34 H 3.387950 2.295874 6.353738 3.350895 2.058493 35 H 4.374426 4.970765 6.948092 2.510093 5.175726 36 H 4.787450 3.943195 5.453877 3.084145 5.164524 37 H 3.825908 4.633447 7.067805 3.834425 5.931540 38 H 5.200593 4.596395 6.395972 0.976268 2.442347 39 H 6.451728 4.489805 4.497199 2.318144 3.865737 40 H 6.925028 2.571052 2.606559 5.835774 5.191507 41 H 8.343612 5.192482 2.594902 4.753175 5.460646 42 H 5.848587 3.374641 6.074857 4.870518 2.131697 43 H 2.448293 6.801319 11.091039 6.176865 6.673031 44 H 8.005529 6.333130 7.070937 4.614869 3.127565 45 H 4.438825 8.683298 12.657643 7.046673 7.962887 46 H 4.892589 7.414970 10.127131 3.951818 5.979476 47 H 6.782687 10.838698 14.515737 8.504367 9.630489 48 H 7.110079 9.875983 12.391706 6.205749 8.090104 6 7 8 9 10 6 N 0.000000 7 N 5.072780 0.000000 8 N 6.940194 2.254099 0.000000 9 N 7.604353 10.639818 12.636655 0.000000 10 C 3.217731 2.972539 4.483156 10.352287 0.000000 11 C 2.491191 4.450860 5.924998 10.035686 1.560337 12 C 3.555355 2.423311 3.604869 10.380127 1.545644 13 C 4.660353 3.414761 4.374864 11.797650 1.533371 14 C 3.017796 5.374519 7.003108 10.081457 2.547822 15 C 1.296632 4.883449 6.480948 8.863269 2.551359 16 C 5.511296 4.288401 4.629072 12.897864 2.575568 17 C 5.487197 3.711989 4.708123 12.192215 2.545282 18 C 1.375665 5.969202 7.734272 6.862215 4.425929 19 C 6.841571 5.211310 5.172846 14.195841 3.864705 20 C 6.822387 4.735159 5.242030 13.547019 3.840311 21 C 6.031481 2.196794 1.321494 12.226751 3.589344 22 C 2.312736 6.456874 7.925804 7.773996 4.803510 23 C 7.385288 5.374207 5.438730 14.469241 4.330207 24 C 2.450213 6.675003 8.575172 5.392866 5.530111 25 C 6.382026 1.323146 1.351902 11.680710 4.115547 26 C 3.739034 7.857647 9.650155 4.830779 6.820957 27 C 2.823191 6.465140 8.545110 4.833849 5.580610 28 C 4.872161 8.708560 10.569389 3.508802 7.915586 29 C 4.207667 7.471091 9.567320 3.511694 6.871245 30 C 5.065346 8.540626 10.536340 2.591366 7.943089 31 C 6.460389 9.668683 11.670176 1.162168 9.259444 32 H 3.327432 4.964961 6.078416 10.930335 2.143536 33 H 2.933225 2.723849 4.167105 9.396753 2.156988 34 H 4.027878 3.299636 3.917584 11.056568 2.192821 35 H 2.780325 5.274873 7.146455 9.288891 2.819909 36 H 4.054364 5.497423 6.953288 11.040933 2.762342 37 H 3.255349 6.380585 7.964591 10.132165 3.498196 38 H 3.765666 1.930763 4.058497 9.666342 1.931964 39 H 5.256047 3.571032 4.960660 11.487494 2.702495 40 H 7.574477 6.041673 5.717784 15.035853 4.728090 41 H 7.565549 5.319017 5.839015 13.959549 4.710707 42 H 6.380433 3.225884 2.149958 12.836692 3.995465 43 H 3.356149 7.313549 8.666729 7.746661 5.822787 44 H 7.088908 2.102278 2.147719 11.841764 4.951012 45 H 4.102511 8.277222 9.913719 5.632716 7.117900 46 H 2.438706 5.715626 7.875798 5.656006 4.791412 47 H 5.840026 9.661637 11.448199 3.487801 8.898005 48 H 4.837744 7.602567 9.758185 3.493152 7.195257 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522310 2.527556 0.000000 14 C 1.529497 3.898467 3.074135 0.000000 15 C 1.504035 2.895959 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394544 3.839258 4.483233 17 C 3.559973 3.641991 1.396117 3.617960 4.908804 18 C 3.670325 4.422033 5.896724 4.272911 2.218035 19 C 4.437995 4.399612 2.449868 4.856651 5.819666 20 C 4.734103 4.806555 2.440365 4.676215 6.160448 21 C 4.890743 2.532265 3.596663 6.104880 5.421441 22 C 3.911260 4.560582 6.181611 4.754335 2.436683 23 C 5.066587 5.087673 2.796963 5.185888 6.520402 24 C 4.932975 5.536277 7.029424 5.321545 3.579921 25 C 5.633359 3.472238 4.210602 6.555711 6.139631 26 C 6.163796 6.680057 8.326390 6.593966 4.726974 27 C 5.207238 5.773423 7.034703 5.363789 4.112839 28 C 7.352837 7.802197 9.426201 7.666533 5.972774 29 C 6.568498 7.038815 8.302575 6.633455 5.497894 30 C 7.532609 7.964436 9.421622 7.689379 6.300909 31 C 8.906689 9.284917 10.719475 8.994747 7.711609 32 H 1.094934 2.821457 2.624947 2.153531 2.108753 33 H 2.799007 1.093227 3.462237 4.138168 2.571652 34 H 2.758716 1.090160 2.832786 4.230011 3.102871 35 H 2.161141 4.167660 3.546129 1.090867 2.735197 36 H 2.170873 4.236716 2.702659 1.093063 3.439532 37 H 2.163939 4.698976 4.014407 1.093096 2.718688 38 H 3.217230 2.403591 2.737855 3.769072 3.739957 39 H 3.742952 3.874244 2.127765 3.615123 4.931725 40 H 5.151447 5.082649 3.426008 5.639120 6.461140 41 H 5.616616 5.716585 3.426120 5.377877 7.018630 42 H 5.077139 2.872911 3.899654 6.379146 5.602047 43 H 4.946339 5.438192 7.182980 5.796186 3.496994 44 H 6.482405 4.455074 5.010493 7.271748 6.979127 45 H 6.352349 6.865279 8.598273 6.900662 4.858525 46 H 4.548560 5.164687 6.182646 4.602118 3.699441 47 H 8.294704 8.709939 10.413192 8.642026 6.871814 48 H 7.030918 7.466325 8.549187 6.963493 6.128557 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629995 6.807181 0.000000 19 C 1.384363 2.782145 7.988784 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714443 4.289749 6.801716 4.473767 4.969046 22 C 6.646058 7.284095 1.372708 7.997417 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901078 7.784277 1.469617 9.252396 9.152960 25 C 4.857985 4.332354 7.233950 5.526198 5.056884 26 C 9.115661 9.143702 2.510216 10.480810 10.508671 27 C 8.093051 7.557325 2.478433 9.395444 8.929852 28 C 10.307739 10.134309 3.778591 11.665626 11.512534 29 C 9.412008 8.723528 3.757901 10.697269 10.085675 30 C 10.446902 9.952361 4.270877 11.770303 11.326913 31 C 11.791045 11.168576 5.700055 13.099969 12.533397 32 H 2.737659 3.837110 4.307424 3.962270 4.801890 33 H 4.133946 4.488785 3.596622 5.466074 5.744833 34 H 2.891813 4.132058 4.747530 4.171613 5.127124 35 H 4.570483 3.837359 4.077923 5.591406 4.993606 36 H 3.384781 2.985134 5.339003 4.164552 3.833089 37 H 4.554604 4.616775 4.296737 5.514040 5.563911 38 H 4.020757 2.915577 4.908674 5.078328 4.234400 39 H 3.349589 1.084259 6.596233 3.866306 2.150506 40 H 2.152655 3.865446 8.640533 1.083350 3.409542 41 H 3.840761 2.165719 8.911894 3.398744 1.084071 42 H 3.636465 4.776081 7.073071 4.322440 5.333949 43 H 7.563840 8.323455 2.218187 8.904275 9.574161 44 H 5.746593 4.884030 7.942144 6.309443 5.514163 45 H 9.242905 9.538834 2.743590 10.610025 10.877459 46 H 7.324375 6.592434 2.662021 8.582362 7.954138 47 H 11.242277 11.166727 4.655877 12.608746 12.543524 48 H 9.749130 8.803107 4.626057 10.979832 10.132387 21 22 23 24 25 21 C 0.000000 22 C 6.856608 0.000000 23 C 5.027929 8.836932 0.000000 24 C 7.787354 2.539047 9.789185 0.000000 25 C 2.085868 7.650963 5.590528 7.917842 0.000000 26 C 8.848063 3.031420 11.092072 1.401956 9.051505 27 C 7.923548 3.772245 9.741354 1.401714 7.696927 28 C 9.877276 4.413749 12.193211 2.423510 9.865982 29 C 9.055561 4.954798 10.973648 2.423491 8.635029 30 C 9.976454 5.219105 12.145574 2.801503 9.681183 31 C 11.199213 6.624800 13.414715 4.230701 10.752558 32 H 4.928910 4.214641 4.827458 5.685283 6.023755 33 H 3.209964 3.808734 6.128322 4.610633 3.867729 34 H 2.647307 4.569324 5.117013 6.005577 4.132810 35 H 6.379171 4.855170 5.742113 4.875797 6.502391 36 H 6.126895 5.779573 4.328583 6.383527 6.555512 37 H 6.988801 4.638181 5.938284 5.353320 7.576505 38 H 3.680185 5.649369 5.132899 5.589709 3.148864 39 H 4.686707 7.264714 3.374555 7.403914 4.290623 40 H 4.977145 8.498056 2.161357 9.968078 6.266657 41 H 5.762200 9.422134 2.143135 9.827707 5.533415 42 H 1.081279 6.921025 5.115377 8.175693 3.145668 43 H 7.592573 1.080552 9.807614 2.948251 8.455358 44 H 3.131122 8.473478 6.180163 8.484974 1.081269 45 H 9.019520 2.736432 11.338946 2.163180 9.450069 46 H 7.299995 4.031003 8.831030 2.144392 6.966421 47 H 10.741907 5.077026 13.186273 3.407542 10.790444 48 H 9.367702 5.896308 11.124330 3.407547 8.717481 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717376 3.719226 2.451972 2.453295 1.429199 32 H 6.807104 6.131723 8.072743 7.510005 8.386004 33 H 5.703796 4.896790 6.796871 6.133120 6.987085 34 H 7.040943 6.451342 8.255403 7.757254 8.577393 35 H 6.207856 4.664918 7.145791 5.849114 6.997489 36 H 7.674463 6.347022 8.729957 7.584172 8.696151 37 H 6.505782 5.547796 7.602126 6.796713 7.734604 38 H 6.919727 5.225726 7.767011 6.298180 7.501556 39 H 8.792647 6.997606 9.675241 8.071269 9.359614 40 H 11.137679 10.219842 12.371573 11.549111 12.566151 41 H 11.208177 9.474964 12.139396 10.552942 11.846587 42 H 9.168315 8.474556 10.278968 9.663446 10.509690 43 H 2.925932 4.318182 4.261150 5.319272 5.301284 44 H 9.617359 8.113403 10.319521 8.928662 10.007978 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390828 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302465 3.269919 0.000000 34 H 9.937576 2.607888 1.781051 0.000000 35 H 8.238960 3.058901 4.231620 4.727255 0.000000 36 H 9.973965 2.502296 4.707784 4.531774 1.776984 37 H 9.043459 2.480499 4.849411 4.872995 1.774874 38 H 8.666287 4.031617 2.576000 3.457049 3.462729 39 H 10.507100 4.290943 4.522608 4.588531 3.514746 40 H 13.922594 4.492898 6.144047 4.650465 6.467546 41 H 12.990136 5.778974 6.599615 6.129387 5.550870 42 H 11.779377 4.885494 3.598451 2.547989 6.810843 43 H 6.636509 5.149126 4.649646 5.350337 5.912322 44 H 10.981420 6.956385 4.760066 5.184858 7.099874 45 H 4.581505 6.841118 5.911977 7.062814 6.674322 46 H 4.600253 5.557914 4.405648 5.942643 3.805821 47 H 2.671528 8.953387 7.688199 9.097340 8.165966 48 H 2.673887 8.037981 6.622990 8.282016 6.066606 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969672 4.804739 0.000000 39 H 3.118173 4.670088 2.432359 0.000000 40 H 4.977649 6.169031 6.054524 4.949560 0.000000 41 H 4.493125 6.262733 4.787557 2.503786 4.296846 42 H 6.390159 7.160940 4.508424 5.347950 4.604154 43 H 6.817049 5.601256 6.642734 8.325670 9.336498 44 H 7.238827 8.323605 3.674287 4.678569 7.084062 45 H 7.987597 6.718163 7.449233 9.299780 11.177807 46 H 5.512013 4.933283 4.312614 5.976705 9.459287 47 H 9.717388 8.516772 8.798556 10.733990 13.276851 48 H 7.828237 7.209860 6.383613 8.044726 11.889708 41 42 43 44 45 41 H 0.000000 42 H 6.216131 0.000000 43 H 10.467256 7.585151 0.000000 44 H 5.802074 4.162224 9.279744 0.000000 45 H 11.648127 9.216751 2.267011 10.098632 0.000000 46 H 8.453412 7.915276 4.784088 7.358453 4.293678 47 H 13.191757 11.096577 4.714174 11.250832 2.456485 48 H 10.495474 10.065870 6.340637 8.890824 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757723 0.0628117 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1742981194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2345 2258. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3085 1979. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000241 -0.000000871 -0.000000465 2 9 0.000000098 -0.000000898 -0.000000266 3 9 -0.000000032 0.000000114 -0.000000312 4 8 -0.000000038 0.000000480 0.000000254 5 7 -0.000000079 -0.000000319 0.000000836 6 7 0.000000038 -0.000000080 -0.000000405 7 7 -0.000000105 0.000000110 0.000001390 8 7 -0.000000170 -0.000000391 0.000001734 9 7 -0.000000078 0.000001133 0.000000243 10 6 -0.000000165 -0.000000002 -0.000000081 11 6 0.000000115 -0.000000294 -0.000000658 12 6 -0.000000047 -0.000000542 0.000000414 13 6 0.000000001 -0.000000040 0.000000115 14 6 0.000000065 0.000000437 -0.000000820 15 6 0.000000038 -0.000000235 -0.000000625 16 6 0.000000245 -0.000000301 -0.000000537 17 6 0.000000058 0.000000454 0.000000101 18 6 0.000000273 -0.000000139 -0.000000250 19 6 -0.000000033 -0.000000415 -0.000000345 20 6 0.000000113 0.000000559 -0.000000163 21 6 -0.000000241 -0.000000731 0.000000929 22 6 0.000000002 -0.000000821 -0.000000648 23 6 0.000000009 0.000000028 0.000000044 24 6 -0.000000035 0.000000015 -0.000000270 25 6 -0.000000294 -0.000000192 0.000001214 26 6 -0.000000153 -0.000000175 -0.000000281 27 6 -0.000000041 0.000000426 0.000000117 28 6 0.000000061 0.000000074 -0.000000088 29 6 -0.000000224 0.000000840 -0.000000069 30 6 -0.000000091 0.000000570 0.000000110 31 6 0.000000226 0.000000982 0.000000082 32 1 0.000000124 -0.000000517 -0.000000705 33 1 -0.000000048 -0.000000479 0.000000404 34 1 0.000000041 -0.000000783 0.000000227 35 1 0.000000093 0.000000610 -0.000000778 36 1 0.000000143 0.000000399 -0.000000962 37 1 0.000000224 0.000000184 -0.000001309 38 1 -0.000000114 0.000000398 0.000000463 39 1 -0.000000093 0.000000806 0.000000064 40 1 0.000000107 -0.000000716 -0.000000400 41 1 -0.000000045 0.000000882 -0.000000018 42 1 -0.000000056 -0.000001114 0.000000925 43 1 0.000000087 -0.000001084 -0.000000552 44 1 -0.000000310 0.000000309 0.000001811 45 1 0.000000108 -0.000000548 -0.000000423 46 1 -0.000000025 0.000000723 -0.000000053 47 1 0.000000059 -0.000000068 -0.000000160 48 1 -0.000000054 0.000001222 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001811 RMS 0.000000515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000054 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= -1.64D-11 DEPred=-1.29D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-4.43621163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 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-0.00000 -3.13561 D102 0.01473 -0.00000 0.00000 -0.00000 -0.00000 0.01473 D103 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13048 -0.00000 0.00000 0.00000 0.00000 3.13048 D112 -0.00704 -0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.659037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726692 2.571943 2 9 0 -3.562989 -1.071730 1.753727 3 9 0 -7.004179 -1.083844 -1.411521 4 8 0 -0.860875 0.258448 -1.269395 5 7 0 -2.103461 2.031835 0.710597 6 7 0 1.541899 -1.033024 0.241347 7 7 0 -1.798978 2.729510 -0.403068 8 7 0 -3.482927 3.731104 0.711422 9 7 0 8.620922 0.986170 -1.665610 10 6 0 -1.547674 -0.221118 -0.144930 11 6 0 -0.889164 -1.576754 0.259137 12 6 0 -1.407286 0.798726 1.007990 13 6 0 -3.027264 -0.455953 -0.471873 14 6 0 -0.801474 -2.524456 -0.938165 15 6 0 0.471844 -1.400748 0.874604 16 6 0 -3.961823 -0.867183 0.477989 17 6 0 -3.505979 -0.269874 -1.770083 18 6 0 2.641017 -0.979568 1.066900 19 6 0 -5.299322 -1.084676 0.194694 20 6 0 -4.839752 -0.476110 -2.105844 21 6 0 -3.110447 2.639863 1.357021 22 6 0 2.392181 -1.322850 2.372490 23 6 0 -5.716748 -0.880307 -1.111873 24 6 0 3.933581 -0.568408 0.501217 25 6 0 -2.655884 3.736680 -0.357975 26 6 0 5.117459 -0.612719 1.250850 27 6 0 3.990433 -0.117243 -0.824687 28 6 0 6.322814 -0.213604 0.698907 29 6 0 5.191553 0.283488 -1.386928 30 6 0 6.367432 0.238912 -0.627067 31 6 0 7.609995 0.650978 -1.200523 32 1 0 -1.538705 -2.019637 1.021259 33 1 0 -0.345905 1.022483 1.144178 34 1 0 -1.815379 0.405589 1.939307 35 1 0 -0.137763 -2.106968 -1.696573 36 1 0 -1.789390 -2.680572 -1.379115 37 1 0 -0.406946 -3.493536 -0.621796 38 1 0 -1.036875 1.216818 -1.329797 39 1 0 -2.794831 0.038117 -2.528389 40 1 0 -5.988625 -1.401966 0.967892 41 1 0 -5.200500 -0.328864 -3.117471 42 1 0 -3.527722 2.261411 2.279962 43 1 0 3.074639 -1.355111 3.209630 44 1 0 -2.674850 4.499370 -1.124191 45 1 0 5.104030 -0.969967 2.275519 46 1 0 3.073669 -0.085954 -1.403043 47 1 0 7.234566 -0.252425 1.285434 48 1 0 5.227040 0.633173 -2.413323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732540 4.675546 0.000000 4 O 4.610881 4.267325 6.289843 0.000000 5 N 5.067324 3.584753 6.182869 2.934159 0.000000 6 N 2.560374 5.324348 8.704597 3.118263 4.785625 7 N 5.929255 4.713059 6.530908 2.781494 1.348967 8 N 7.147322 4.915285 6.331653 4.781018 2.188708 9 N 9.349954 12.820862 15.763670 9.517932 11.034137 10 C 3.857811 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104544 6.358259 2.388550 3.834090 12 C 3.665454 2.949878 6.381481 2.403527 1.446949 13 C 5.007363 2.370545 4.134373 2.416536 2.905294 14 C 3.915886 4.121002 6.385372 2.803176 5.017307 15 C 1.749068 4.142582 7.824175 3.020894 4.294382 16 C 5.218506 1.352190 3.587912 3.733132 3.451365 17 C 6.245469 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242589 9.959078 4.387961 5.630770 19 C 6.522255 2.333582 2.342320 4.862854 4.493587 20 C 7.387960 4.108671 2.352906 4.131669 4.659337 21 C 5.947321 3.760065 6.057389 4.198782 1.342230 22 C 1.712244 5.992493 10.132494 5.132855 5.850350 23 C 7.481949 3.589845 1.337420 4.990099 4.985761 24 C 3.978311 7.617131 11.115702 5.177409 6.576548 25 C 7.068700 5.329440 6.576859 4.018812 2.086508 26 C 4.705983 8.707110 12.419512 6.546071 7.708906 27 C 4.969022 8.038248 11.052609 4.886112 6.641624 28 C 6.079707 9.978884 13.521093 7.463406 8.720335 29 C 6.287104 9.399060 12.272166 6.053620 7.789323 30 C 6.764803 10.295592 13.459756 7.256816 8.761276 31 C 8.190138 11.684643 14.718294 8.480239 9.995518 32 H 2.772008 2.352182 6.055206 3.300943 4.102424 33 H 3.282711 3.886761 7.436452 2.583463 2.072628 34 H 3.387926 2.295877 6.353746 3.350894 2.058493 35 H 4.374440 4.970760 6.948072 2.510093 5.175725 36 H 4.787460 3.943187 5.453862 3.084156 5.164524 37 H 3.825930 4.633451 7.067798 3.834426 5.931539 38 H 5.200574 4.596392 6.395970 0.976267 2.442348 39 H 6.451719 4.489805 4.497198 2.318146 3.865739 40 H 6.925031 2.571051 2.606560 5.835773 5.191502 41 H 8.343606 5.192482 2.594902 4.753175 5.460646 42 H 5.848566 3.374611 6.074827 4.870510 2.131696 43 H 2.448292 6.801328 11.091040 6.176852 6.673027 44 H 8.005505 6.333116 7.070920 4.614868 3.127565 45 H 4.438825 8.683308 12.657644 7.046667 7.962897 46 H 4.892589 7.414997 10.127135 3.951849 5.979563 47 H 6.782687 10.838715 14.515739 8.504370 9.630526 48 H 7.110079 9.876012 12.391710 6.205780 8.090203 6 7 8 9 10 6 N 0.000000 7 N 5.072810 0.000000 8 N 6.940228 2.254099 0.000000 9 N 7.604354 10.639904 12.636776 0.000000 10 C 3.217742 2.972541 4.483147 10.352312 0.000000 11 C 2.491190 4.450863 5.924992 10.035684 1.560337 12 C 3.555382 2.423311 3.604869 10.380184 1.545644 13 C 4.660359 3.414761 4.374844 11.797667 1.533370 14 C 3.017783 5.374523 7.003096 10.081429 2.547822 15 C 1.296631 4.883453 6.480953 8.863269 2.551358 16 C 5.511304 4.288398 4.629047 12.897884 2.575567 17 C 5.487197 3.711993 4.708103 12.192223 2.545281 18 C 1.375665 5.969223 7.734305 6.862216 4.425936 19 C 6.841576 5.211309 5.172817 14.195856 3.864704 20 C 6.822385 4.735162 5.242006 13.547022 3.840310 21 C 6.031513 2.196793 1.321494 12.226856 3.589336 22 C 2.312736 6.456869 7.925812 7.773998 4.803507 23 C 7.385289 5.374208 5.438702 14.469249 4.330206 24 C 2.450212 6.675045 8.575231 5.392867 5.530124 25 C 6.382057 1.323146 1.351902 11.680821 4.115542 26 C 3.739035 7.857674 9.650203 4.830780 6.820965 27 C 2.823189 6.465218 8.545204 4.833850 5.580635 28 C 4.872161 8.708603 10.569458 3.508803 7.915599 29 C 4.207666 7.471179 9.567431 3.511695 6.871271 30 C 5.065346 8.540697 10.536438 2.591367 7.943110 31 C 6.460390 9.668764 11.670288 1.162168 9.259467 32 H 3.327431 4.964962 6.078406 10.930333 2.143536 33 H 2.933261 2.723845 4.167111 9.396819 2.156988 34 H 4.027902 3.299636 3.917584 11.056622 2.192823 35 H 2.780316 5.274876 7.146443 9.288866 2.819907 36 H 4.054355 5.497431 6.953273 11.040909 2.762345 37 H 3.255324 6.380588 7.964582 10.132113 3.498197 38 H 3.765682 1.930768 4.058495 9.666386 1.931964 39 H 5.256046 3.571038 4.960646 11.487498 2.702495 40 H 7.574483 6.041670 5.717754 15.035871 4.728089 41 H 7.565544 5.319022 5.838992 13.959546 4.710706 42 H 6.380463 3.225883 2.149958 12.836796 3.995453 43 H 3.356148 7.313539 8.666735 7.746665 5.822782 44 H 7.088939 2.102278 2.147719 11.841882 4.951009 45 H 4.102512 8.277227 9.913743 5.632717 7.117902 46 H 2.438704 5.715722 7.875903 5.656007 4.791443 47 H 5.840026 9.661671 11.448259 3.487802 8.898015 48 H 4.837742 7.602676 9.758317 3.493153 7.195289 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074129 0.000000 15 C 1.504035 2.895964 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839252 4.483236 17 C 3.559970 3.641992 1.396117 3.617951 4.908800 18 C 3.670325 4.422053 5.896728 4.272904 2.218035 19 C 4.437994 4.399613 2.449868 4.856642 5.819668 20 C 4.734099 4.806557 2.440365 4.676204 6.160445 21 C 4.890736 2.532265 3.596644 6.104869 5.421445 22 C 3.911260 4.560580 6.181609 4.754337 2.436683 23 C 5.066584 5.087675 2.796963 5.185877 6.520401 24 C 4.932974 5.536311 7.029432 5.321530 3.579920 25 C 5.633357 3.472238 4.210590 6.555706 6.139634 26 C 6.163796 6.680079 8.326396 6.593959 4.726975 27 C 5.207236 5.773480 7.034718 5.363759 4.112838 28 C 7.352836 7.802230 9.426209 7.666519 5.972774 29 C 6.568496 7.038876 8.302592 6.633423 5.497893 30 C 7.532608 7.964486 9.421636 7.689356 6.300909 31 C 8.906688 9.284973 10.719491 8.994722 7.711610 32 H 1.094934 2.821456 2.624950 2.153531 2.108754 33 H 2.799011 1.093227 3.462237 4.138173 2.571659 34 H 2.758719 1.090160 2.832791 4.230013 3.102876 35 H 2.161141 4.167661 3.546118 1.090867 2.735200 36 H 2.170873 4.236718 2.702656 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718685 38 H 3.217230 2.403591 2.737853 3.769074 3.739956 39 H 3.742950 3.874246 2.127766 3.615116 4.931720 40 H 5.151446 5.082649 3.426008 5.639111 6.461143 41 H 5.616612 5.716587 3.426120 5.377865 7.018625 42 H 5.077128 2.872910 3.899631 6.379129 5.602050 43 H 4.946339 5.438187 7.182977 5.796190 3.496994 44 H 6.482403 4.455074 5.010483 7.271745 6.979130 45 H 6.352351 6.865286 8.598274 6.900665 4.858527 46 H 4.548557 5.164755 6.182665 4.602079 3.699439 47 H 8.294704 8.709966 10.413198 8.642017 6.871814 48 H 7.030915 7.466397 8.549208 6.963454 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630003 6.807180 0.000000 19 C 1.384363 2.782145 7.988790 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714419 4.289732 6.801748 4.473742 4.969026 22 C 6.646062 7.284090 1.372708 7.997421 8.548292 23 C 2.368036 2.386079 8.637658 1.386769 1.385813 24 C 7.901090 7.784278 1.469616 9.252405 9.152959 25 C 4.857969 4.332343 7.233977 5.526181 5.056870 26 C 9.115670 9.143701 2.510216 10.480818 10.508668 27 C 8.093068 7.557331 2.478432 9.395457 8.929855 28 C 10.307752 10.134311 3.778591 11.665635 11.512533 29 C 9.412027 8.723536 3.757900 10.697283 10.085678 30 C 10.446919 9.952366 4.270877 11.770316 11.326915 31 C 11.791064 11.168583 5.700055 13.099984 12.533401 32 H 2.737662 3.837112 4.307424 3.962272 4.801891 33 H 4.133947 4.488784 3.596649 5.466076 5.744832 34 H 2.891820 4.132064 4.747549 4.171621 5.127131 35 H 4.570473 3.837342 4.077920 5.591392 4.993586 36 H 3.384772 2.985129 5.338998 4.164539 3.833079 37 H 4.554604 4.616770 4.296720 5.514038 5.563904 38 H 4.020755 2.915575 4.908682 5.078326 4.234398 39 H 3.349589 1.084259 6.596229 3.866306 2.150505 40 H 2.152655 3.865446 8.640541 1.083350 3.409542 41 H 3.840760 2.165719 8.911889 3.398744 1.084071 42 H 3.636434 4.776059 7.073104 4.322408 5.333924 43 H 7.563844 8.323449 2.218187 8.904279 9.574157 44 H 5.746579 4.884019 7.942171 6.309428 5.514150 45 H 9.242910 9.538831 2.743590 10.610030 10.877456 46 H 7.324394 6.592443 2.662020 8.582376 7.954142 47 H 11.242288 11.166727 4.655877 12.608755 12.543522 48 H 9.749152 8.803118 4.626057 10.979848 10.132391 21 22 23 24 25 21 C 0.000000 22 C 6.856616 0.000000 23 C 5.027906 8.836932 0.000000 24 C 7.787408 2.539047 9.789188 0.000000 25 C 2.085868 7.650964 5.590512 7.917894 0.000000 26 C 8.848107 3.031420 11.092075 1.401956 9.051545 27 C 7.923634 3.772246 9.741360 1.401714 7.697017 28 C 9.877337 4.413750 12.193215 2.423510 9.866041 29 C 9.055659 4.954799 10.973655 2.423491 8.635135 30 C 9.976540 5.219106 12.145580 2.801503 9.681272 31 C 11.199311 6.624802 13.414723 4.230702 10.752662 32 H 4.928899 4.214642 4.827460 5.685282 6.023750 33 H 3.209970 3.808734 6.128323 4.610676 3.867730 34 H 2.647307 4.569323 5.117021 6.005608 4.132810 35 H 6.379160 4.855176 5.742094 4.875786 6.502385 36 H 6.126880 5.779574 4.328570 6.383516 6.555507 37 H 6.988792 4.638182 5.938278 5.353289 7.576500 38 H 3.680183 5.649360 5.132897 5.589730 3.148862 39 H 4.686695 7.264705 3.374555 7.403912 4.290615 40 H 4.977119 8.498063 2.161358 9.968088 6.266640 41 H 5.762183 9.422128 2.143135 9.827702 5.533403 42 H 1.081279 6.921036 5.115347 8.175748 3.145668 43 H 7.592579 1.080552 9.807615 2.948251 8.455356 44 H 3.131122 8.473478 6.180147 8.485027 1.081269 45 H 9.019542 2.736432 11.338947 2.163181 9.450084 46 H 7.300090 4.031003 8.831037 2.144392 6.966526 47 H 10.741962 5.077026 13.186276 3.407542 10.790494 48 H 9.367817 5.896309 11.124339 3.407547 8.717610 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131720 8.072742 7.510002 8.386002 33 H 5.703824 4.896859 6.796910 6.133192 6.987144 34 H 7.040964 6.451393 8.255434 7.757309 8.577439 35 H 6.207853 4.664889 7.145783 5.849083 6.997468 36 H 7.674457 6.346998 8.729946 7.584146 8.696131 37 H 6.505763 5.547743 7.602097 6.796655 7.734558 38 H 6.919738 5.225771 7.767031 6.298229 7.501593 39 H 8.792643 6.997610 9.675240 8.071274 9.359616 40 H 11.137688 10.219856 12.371584 11.549126 12.566166 41 H 11.208171 9.474961 12.139391 10.552939 11.846584 42 H 9.168362 8.474638 10.279032 9.663540 10.509776 43 H 2.925932 4.318183 4.261152 5.319274 5.301287 44 H 9.617399 8.113496 10.319582 8.928773 10.008072 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302529 3.269921 0.000000 34 H 9.937627 2.607889 1.781051 0.000000 35 H 8.238937 3.058901 4.231626 4.727257 0.000000 36 H 9.973943 2.502293 4.707789 4.531775 1.776983 37 H 9.043410 2.480502 4.849415 4.872998 1.774873 38 H 8.666329 4.031618 2.575997 3.457051 3.462728 39 H 10.507104 4.290945 4.522607 4.588537 3.514729 40 H 13.922610 4.492900 6.144048 4.650471 6.467533 41 H 12.990134 5.778975 6.599614 6.129394 5.550848 42 H 11.779474 4.885478 3.598459 2.547987 6.810829 43 H 6.636513 5.149127 4.649641 5.350333 5.912329 44 H 10.981530 6.956381 4.760066 5.184858 7.099869 45 H 4.581505 6.841119 5.911986 7.062820 6.674330 46 H 4.600254 5.557910 4.405730 5.942702 3.805779 47 H 2.671529 8.953386 7.688230 9.097365 8.165962 48 H 2.673887 8.037977 6.623073 8.282081 6.066566 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969680 4.804739 0.000000 39 H 3.118175 4.670082 2.432359 0.000000 40 H 4.977635 6.169029 6.054522 4.949560 0.000000 41 H 4.493116 6.262724 4.787555 2.503784 4.296846 42 H 6.390136 7.160926 4.508420 5.347935 4.604119 43 H 6.817052 5.601260 6.642723 8.325661 9.336506 44 H 7.238825 8.323601 3.674287 4.678563 7.084045 45 H 7.987600 6.718161 7.449232 9.299773 11.177814 46 H 5.511982 4.933218 4.312674 5.976712 9.459302 47 H 9.717381 8.516750 8.798571 10.733987 13.276862 48 H 7.828204 7.209791 6.383675 8.044735 11.889725 41 42 43 44 45 41 H 0.000000 42 H 6.216108 0.000000 43 H 10.467250 7.585162 0.000000 44 H 5.802062 4.162224 9.279740 0.000000 45 H 11.648121 9.216776 2.267009 10.098646 0.000000 46 H 8.453410 7.915365 4.784089 7.358562 4.293677 47 H 13.191751 11.096634 4.714174 11.250884 2.456485 48 H 10.495473 10.065980 6.340639 8.890963 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757735 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1737690787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2310 2045. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2433 767. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000088 -0.000001013 -0.000000816 2 9 0.000000040 -0.000000855 -0.000000439 3 9 0.000000027 0.000000122 -0.000000236 4 8 -0.000000029 0.000000387 0.000000051 5 7 -0.000000154 -0.000000453 0.000000891 6 7 0.000000141 0.000000071 -0.000000398 7 7 -0.000000266 -0.000000126 0.000000863 8 7 -0.000000290 -0.000000583 0.000001239 9 7 -0.000000106 0.000001140 0.000000310 10 6 0.000000098 -0.000000081 0.000000047 11 6 0.000000017 -0.000000012 -0.000000437 12 6 -0.000000055 -0.000000354 0.000000312 13 6 -0.000000059 0.000000011 -0.000000294 14 6 0.000000167 0.000000144 -0.000000987 15 6 0.000000084 -0.000000403 -0.000000327 16 6 -0.000000058 -0.000000517 0.000000083 17 6 -0.000000014 0.000000476 -0.000000021 18 6 -0.000000101 -0.000000383 -0.000000389 19 6 0.000000218 -0.000000363 -0.000000174 20 6 -0.000000116 0.000000489 -0.000000017 21 6 0.000000060 -0.000000731 0.000001233 22 6 0.000000201 -0.000000705 -0.000000412 23 6 0.000000065 0.000000142 -0.000000422 24 6 0.000000106 0.000000043 -0.000000196 25 6 -0.000000172 0.000000263 0.000001850 26 6 0.000000220 -0.000000187 -0.000000283 27 6 0.000000000 0.000000648 -0.000000242 28 6 -0.000000067 0.000000077 -0.000000102 29 6 0.000000048 0.000000811 0.000000151 30 6 0.000000018 0.000000624 -0.000000038 31 6 -0.000000225 0.000000861 0.000000179 32 1 0.000000162 -0.000000439 -0.000000726 33 1 -0.000000032 -0.000000440 0.000000465 34 1 -0.000000027 -0.000000911 0.000000209 35 1 0.000000104 0.000000672 -0.000000766 36 1 0.000000127 0.000000440 -0.000000942 37 1 0.000000152 0.000000242 -0.000001270 38 1 -0.000000087 0.000000487 0.000000562 39 1 -0.000000018 0.000000790 0.000000125 40 1 0.000000065 -0.000000734 -0.000000398 41 1 -0.000000044 0.000000882 -0.000000004 42 1 -0.000000151 -0.000001036 0.000000989 43 1 0.000000140 -0.000001008 -0.000000536 44 1 -0.000000262 0.000000228 0.000001781 45 1 0.000000074 -0.000000576 -0.000000420 46 1 -0.000000018 0.000000698 -0.000000047 47 1 0.000000025 -0.000000064 -0.000000184 48 1 -0.000000099 0.000001227 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001850 RMS 0.000000516 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 0.000000046 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= -2.27D-12 DEPred=-1.66D-11 R= 1.37D-01 Trust test= 1.37D-01 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-3.44607157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390894D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 -0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94474 -0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 -0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92864 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D3 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D4 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D5 -2.79238 0.00000 0.00000 0.00000 0.00000 -2.79238 D6 -0.71241 0.00000 0.00000 0.00000 0.00000 -0.71241 D7 1.41114 0.00000 0.00000 0.00000 0.00000 1.41114 D8 3.10117 0.00000 0.00000 0.00001 0.00001 3.10118 D9 0.00207 0.00000 0.00000 0.00000 0.00000 0.00208 D10 -0.99656 0.00000 0.00000 0.00001 0.00001 -0.99655 D11 1.08634 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13048 0.00000 0.00000 -0.00000 -0.00000 3.13048 D112 -0.00704 0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.074915D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726739 2.571934 2 9 0 -3.562983 -1.071722 1.753734 3 9 0 -7.004192 -1.083822 -1.411493 4 8 0 -0.860877 0.258419 -1.269412 5 7 0 -2.103435 2.031831 0.710575 6 7 0 1.541892 -1.033033 0.241346 7 7 0 -1.798954 2.729493 -0.403099 8 7 0 -3.482869 3.731126 0.711406 9 7 0 8.620899 0.986243 -1.665583 10 6 0 -1.547673 -0.221134 -0.144940 11 6 0 -0.889170 -1.576770 0.259134 12 6 0 -1.407272 0.798716 1.007973 13 6 0 -3.027267 -0.455960 -0.471873 14 6 0 -0.801487 -2.524480 -0.938162 15 6 0 0.471839 -1.400770 0.874600 16 6 0 -3.961824 -0.867178 0.477997 17 6 0 -3.505988 -0.269884 -1.770081 18 6 0 2.641010 -0.979585 1.066898 19 6 0 -5.299326 -1.084661 0.194711 20 6 0 -4.839765 -0.476110 -2.105833 21 6 0 -3.110399 2.639883 1.357009 22 6 0 2.392178 -1.322886 2.372484 23 6 0 -5.716759 -0.880295 -1.111854 24 6 0 3.933572 -0.568408 0.501220 25 6 0 -2.655839 3.736681 -0.358000 26 6 0 5.117452 -0.612728 1.250850 27 6 0 3.990418 -0.117218 -0.824676 28 6 0 6.322803 -0.213594 0.698913 29 6 0 5.191535 0.283531 -1.386911 30 6 0 6.367415 0.238948 -0.627053 31 6 0 7.609974 0.651034 -1.200502 32 1 0 -1.538714 -2.019646 1.021259 33 1 0 -0.345888 1.022464 1.144158 34 1 0 -1.815368 0.405588 1.939292 35 1 0 -0.137770 -2.107003 -1.696571 36 1 0 -1.789403 -2.680588 -1.379114 37 1 0 -0.406970 -3.493563 -0.621787 38 1 0 -1.036868 1.216791 -1.329818 39 1 0 -2.794842 0.038098 -2.528392 40 1 0 -5.988628 -1.401943 0.967914 41 1 0 -5.200519 -0.328866 -3.117459 42 1 0 -3.527670 2.261447 2.279958 43 1 0 3.074637 -1.355154 3.209622 44 1 0 -2.674801 4.499365 -1.124222 45 1 0 5.104026 -0.969996 2.275512 46 1 0 3.073653 -0.085923 -1.403029 47 1 0 7.234556 -0.252421 1.285438 48 1 0 5.227019 0.633236 -2.413300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429020 0.000000 3 F 8.732539 4.675545 0.000000 4 O 4.610896 4.267325 6.289843 0.000000 5 N 5.067345 3.584760 6.182871 2.934159 0.000000 6 N 2.560373 5.324337 8.704597 3.118259 4.785601 7 N 5.929277 4.713063 6.530907 2.781491 1.348967 8 N 7.147342 4.915304 6.331678 4.781023 2.188708 9 N 9.349953 12.820840 15.763667 9.517917 11.034071 10 C 3.857822 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104542 6.358261 2.388551 3.834090 12 C 3.665474 2.949880 6.381480 2.403528 1.446949 13 C 5.007369 2.370545 4.134372 2.416537 2.905297 14 C 3.915876 4.121004 6.385381 2.803173 5.017308 15 C 1.749067 4.142577 7.824176 3.020899 4.294379 16 C 5.218507 1.352190 3.587912 3.733133 3.451370 17 C 6.245475 3.614341 3.609503 2.743426 3.663155 18 C 2.536987 6.242577 9.959077 4.387962 5.630751 19 C 6.522254 2.333582 2.342320 4.862854 4.493591 20 C 7.387964 4.108672 2.352906 4.131669 4.659338 21 C 5.947340 3.760085 6.057410 4.198787 1.342230 22 C 1.712244 5.992486 10.132493 5.132865 5.850351 23 C 7.481950 3.589845 1.337420 4.990099 4.985763 24 C 3.978311 7.617116 11.115701 5.177404 6.576513 25 C 7.068721 5.329453 6.576874 4.018814 2.086508 26 C 4.705983 8.707096 12.419511 6.546070 7.708878 27 C 4.969022 8.038230 11.052608 4.886098 6.641570 28 C 6.079707 9.978868 13.521091 7.463401 8.720296 29 C 6.287104 9.399040 12.272165 6.053604 7.789261 30 C 6.764803 10.295573 13.459754 7.256805 8.761221 31 C 8.190137 11.684622 14.718292 8.480225 9.995456 32 H 2.772005 2.352179 6.055205 3.300942 4.102426 33 H 3.282733 3.886760 7.436452 2.583467 2.072628 34 H 3.387946 2.295875 6.353740 3.350894 2.058493 35 H 4.374429 4.970764 6.948088 2.510093 5.175726 36 H 4.787451 3.943193 5.453874 3.084146 5.164524 37 H 3.825912 4.633447 7.067803 3.834425 5.931540 38 H 5.200591 4.596394 6.395971 0.976268 2.442347 39 H 6.451726 4.489805 4.497199 2.318145 3.865737 40 H 6.925028 2.571052 2.606559 5.835774 5.191507 41 H 8.343611 5.192482 2.594902 4.753175 5.460647 42 H 5.848583 3.374638 6.074854 4.870517 2.131697 43 H 2.448293 6.801320 11.091039 6.176863 6.673031 44 H 8.005525 6.333128 7.070936 4.614869 3.127565 45 H 4.438825 8.683298 12.657643 7.046670 7.962882 46 H 4.892589 7.414978 10.127134 3.951829 5.979502 47 H 6.782687 10.838700 14.515737 8.504366 9.630491 48 H 7.110079 9.875990 12.391708 6.205758 8.090131 6 7 8 9 10 6 N 0.000000 7 N 5.072786 0.000000 8 N 6.940201 2.254099 0.000000 9 N 7.604354 10.639836 12.636679 0.000000 10 C 3.217734 2.972539 4.483154 10.352293 0.000000 11 C 2.491191 4.450861 5.924997 10.035686 1.560337 12 C 3.555361 2.423311 3.604869 10.380138 1.545644 13 C 4.660355 3.414761 4.374861 11.797654 1.533371 14 C 3.017794 5.374520 7.003106 10.081452 2.547822 15 C 1.296632 4.883450 6.480950 8.863269 2.551359 16 C 5.511298 4.288400 4.629069 12.897869 2.575567 17 C 5.487197 3.711990 4.708120 12.192217 2.545282 18 C 1.375665 5.969207 7.734279 6.862215 4.425931 19 C 6.841572 5.211310 5.172842 14.195844 3.864704 20 C 6.822387 4.735159 5.242027 13.547021 3.840311 21 C 6.031487 2.196793 1.321494 12.226772 3.589343 22 C 2.312736 6.456874 7.925806 7.773997 4.803510 23 C 7.385289 5.374207 5.438727 14.469243 4.330207 24 C 2.450213 6.675012 8.575183 5.392867 5.530114 25 C 6.382032 1.323146 1.351902 11.680732 4.115547 26 C 3.739035 7.857649 9.650160 4.830779 6.820957 27 C 2.823190 6.465161 8.545134 4.833850 5.580617 28 C 4.872161 8.708566 10.569398 3.508802 7.915588 29 C 4.207667 7.471114 9.567347 3.511695 6.871252 30 C 5.065346 8.540641 10.536360 2.591367 7.943094 31 C 6.460390 9.668701 11.670199 1.162168 9.259449 32 H 3.327432 4.964961 6.078415 10.930335 2.143536 33 H 2.933232 2.723849 4.167106 9.396766 2.156988 34 H 4.027883 3.299636 3.917584 11.056579 2.192821 35 H 2.780323 5.274873 7.146453 9.288886 2.819909 36 H 4.054362 5.497424 6.953286 11.040928 2.762342 37 H 3.255344 6.380585 7.964590 10.132156 3.498196 38 H 3.765670 1.930764 4.058497 9.666352 1.931964 39 H 5.256048 3.571032 4.960659 11.487496 2.702495 40 H 7.574478 6.041672 5.717781 15.035857 4.728089 41 H 7.565549 5.319018 5.839012 13.959550 4.710707 42 H 6.380439 3.225883 2.149958 12.836711 3.995463 43 H 3.356149 7.313548 8.666731 7.746663 5.822787 44 H 7.088914 2.102278 2.147719 11.841787 4.951012 45 H 4.102512 8.277216 9.913715 5.632716 7.117899 46 H 2.438705 5.715656 7.875829 5.656007 4.791422 47 H 5.840026 9.661639 11.448203 3.487801 8.898006 48 H 4.837743 7.602597 9.758220 3.493153 7.195266 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074134 0.000000 15 C 1.504035 2.895960 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394543 3.839256 4.483234 17 C 3.559972 3.641991 1.396117 3.617958 4.908804 18 C 3.670325 4.422037 5.896725 4.272909 2.218035 19 C 4.437994 4.399612 2.449868 4.856649 5.819667 20 C 4.734102 4.806556 2.440365 4.676213 6.160448 21 C 4.890742 2.532265 3.596661 6.104878 5.421442 22 C 3.911260 4.560582 6.181611 4.754335 2.436683 23 C 5.066586 5.087673 2.796963 5.185886 6.520402 24 C 4.932975 5.536284 7.029426 5.321543 3.579921 25 C 5.633359 3.472238 4.210601 6.555711 6.139632 26 C 6.163796 6.680058 8.326391 6.593967 4.726975 27 C 5.207237 5.773438 7.034708 5.363781 4.112839 28 C 7.352837 7.802201 9.426202 7.666532 5.972774 29 C 6.568498 7.038830 8.302580 6.633446 5.497893 30 C 7.532609 7.964447 9.421626 7.689375 6.300909 31 C 8.906689 9.284929 10.719479 8.994742 7.711610 32 H 1.094934 2.821457 2.624947 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138169 2.571654 34 H 2.758717 1.090160 2.832787 4.230012 3.102872 35 H 2.161141 4.167660 3.546127 1.090867 2.735198 36 H 2.170873 4.236716 2.702659 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718687 38 H 3.217230 2.403591 2.737855 3.769072 3.739958 39 H 3.742952 3.874244 2.127765 3.615122 4.931725 40 H 5.151446 5.082649 3.426008 5.639118 6.461141 41 H 5.616616 5.716585 3.426120 5.377875 7.018629 42 H 5.077137 2.872911 3.899652 6.379144 5.602048 43 H 4.946339 5.438192 7.182980 5.796187 3.496994 44 H 6.482405 4.455074 5.010492 7.271748 6.979128 45 H 6.352351 6.865275 8.598272 6.900667 4.858526 46 H 4.548558 5.164708 6.182653 4.602105 3.699440 47 H 8.294705 8.709941 10.413192 8.642027 6.871814 48 H 7.030917 7.466344 8.549194 6.963482 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629997 6.807181 0.000000 19 C 1.384363 2.782145 7.988785 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714440 4.289747 6.801722 4.473764 4.969044 22 C 6.646059 7.284094 1.372708 7.997417 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901081 7.784277 1.469617 9.252398 9.152960 25 C 4.857983 4.332353 7.233955 5.526196 5.056883 26 C 9.115662 9.143702 2.510216 10.480811 10.508670 27 C 8.093055 7.557328 2.478433 9.395448 8.929854 28 C 10.307741 10.134310 3.778591 11.665627 11.512534 29 C 9.412013 8.723531 3.757901 10.697272 10.085677 30 C 10.446906 9.952363 4.270877 11.770305 11.326915 31 C 11.791049 11.168578 5.700055 13.099973 12.533399 32 H 2.737659 3.837110 4.307424 3.962270 4.801890 33 H 4.133946 4.488785 3.596627 5.466075 5.744833 34 H 2.891815 4.132059 4.747534 4.171615 5.127125 35 H 4.570481 3.837357 4.077922 5.591403 4.993602 36 H 3.384779 2.985132 5.339003 4.164549 3.833087 37 H 4.554603 4.616774 4.296734 5.514039 5.563910 38 H 4.020757 2.915577 4.908676 5.078328 4.234399 39 H 3.349589 1.084259 6.596233 3.866306 2.150506 40 H 2.152655 3.865446 8.640534 1.083350 3.409542 41 H 3.840761 2.165719 8.911894 3.398744 1.084071 42 H 3.636461 4.776078 7.073077 4.322437 5.333946 43 H 7.563841 8.323454 2.218187 8.904275 9.574161 44 H 5.746591 4.884029 7.942150 6.309442 5.514162 45 H 9.242904 9.538833 2.743590 10.610024 10.877458 46 H 7.324381 6.592439 2.662021 8.582367 7.954141 47 H 11.242278 11.166727 4.655877 12.608747 12.543524 48 H 9.749137 8.803111 4.626057 10.979837 10.132390 21 22 23 24 25 21 C 0.000000 22 C 6.856609 0.000000 23 C 5.027927 8.836931 0.000000 24 C 7.787364 2.539047 9.789186 0.000000 25 C 2.085868 7.650963 5.590527 7.917852 0.000000 26 C 8.848067 3.031419 11.092073 1.401956 9.051508 27 C 7.923570 3.772246 9.741357 1.401714 7.696951 28 C 9.877283 4.413749 12.193212 2.423510 9.865990 29 C 9.055584 4.954798 10.973651 2.423491 8.635056 30 C 9.976471 5.219105 12.145575 2.801503 9.681201 31 C 11.199232 6.624801 13.414717 4.230701 10.752579 32 H 4.928908 4.214641 4.827458 5.685283 6.023755 33 H 3.209965 3.808734 6.128323 4.610642 3.867729 34 H 2.647307 4.569324 5.117015 6.005583 4.132810 35 H 6.379169 4.855171 5.742109 4.875795 6.502391 36 H 6.126893 5.779573 4.328580 6.383525 6.555511 37 H 6.988800 4.638181 5.938282 5.353314 7.576505 38 H 3.680185 5.649368 5.132899 5.589714 3.148864 39 H 4.686705 7.264713 3.374555 7.403915 4.290622 40 H 4.977143 8.498057 2.161357 9.968080 6.266656 41 H 5.762199 9.422133 2.143135 9.827707 5.533414 42 H 1.081279 6.921026 5.115374 8.175703 3.145668 43 H 7.592574 1.080552 9.807614 2.948251 8.455358 44 H 3.131122 8.473479 6.180162 8.484985 1.081269 45 H 9.019516 2.736431 11.338945 2.163181 9.450063 46 H 7.300023 4.031003 8.831033 2.144392 6.966453 47 H 10.741911 5.077026 13.186273 3.407542 10.790447 48 H 9.367732 5.896309 11.124334 3.407547 8.717516 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807104 6.131722 8.072743 7.510004 8.386004 33 H 5.703798 4.896808 6.796876 6.133138 6.987097 34 H 7.040945 6.451356 8.255407 7.757268 8.577402 35 H 6.207858 4.664909 7.145792 5.849105 6.997485 36 H 7.674464 6.347015 8.729956 7.584165 8.696147 37 H 6.505782 5.547782 7.602123 6.796698 7.734595 38 H 6.919728 5.225740 7.767014 6.298193 7.501565 39 H 8.792647 6.997609 9.675241 8.071272 9.359615 40 H 11.137679 10.219846 12.371574 11.549115 12.566155 41 H 11.208176 9.474965 12.139395 10.552943 11.846588 42 H 9.168319 8.474576 10.278976 9.663468 10.509706 43 H 2.925932 4.318183 4.261150 5.319273 5.301285 44 H 9.617362 8.113427 10.319529 8.928690 10.007997 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302478 3.269919 0.000000 34 H 9.937586 2.607888 1.781051 0.000000 35 H 8.238956 3.058901 4.231621 4.727256 0.000000 36 H 9.973961 2.502295 4.707784 4.531774 1.776984 37 H 9.043450 2.480499 4.849412 4.872996 1.774874 38 H 8.666296 4.031617 2.576000 3.457049 3.462729 39 H 10.507102 4.290943 4.522608 4.588532 3.514743 40 H 13.922597 4.492898 6.144048 4.650467 6.467544 41 H 12.990137 5.778974 6.599615 6.129388 5.550867 42 H 11.779395 4.885491 3.598452 2.547988 6.810841 43 H 6.636510 5.149125 4.649646 5.350337 5.912323 44 H 10.981442 6.956384 4.760066 5.184858 7.099873 45 H 4.581505 6.841119 5.911973 7.062810 6.674328 46 H 4.600254 5.557913 4.405672 5.942661 3.805807 47 H 2.671529 8.953387 7.688200 9.097341 8.165968 48 H 2.673887 8.037980 6.623012 8.282034 6.066594 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969673 4.804739 0.000000 39 H 3.118173 4.670087 2.432359 0.000000 40 H 4.977646 6.169030 6.054524 4.949560 0.000000 41 H 4.493123 6.262731 4.787557 2.503785 4.296846 42 H 6.390156 7.160938 4.508424 5.347948 4.604150 43 H 6.817050 5.601256 6.642733 8.325668 9.336499 44 H 7.238827 8.323604 3.674287 4.678568 7.084060 45 H 7.987602 6.718170 7.449230 9.299778 11.177806 46 H 5.512003 4.933263 4.312634 5.976710 9.459292 47 H 9.717390 8.516773 8.798557 10.733989 13.276852 48 H 7.828227 7.209841 6.383631 8.044731 11.889713 41 42 43 44 45 41 H 0.000000 42 H 6.216129 0.000000 43 H 10.467255 7.585153 0.000000 44 H 5.802073 4.162224 9.279744 0.000000 45 H 11.648125 9.216747 2.267009 10.098626 0.000000 46 H 8.453414 7.915302 4.784089 7.358486 4.293678 47 H 13.191756 11.096581 4.714173 11.250835 2.456485 48 H 10.495476 10.065899 6.340638 8.890862 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740686500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2338 1789. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2580 208. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000095 -0.000000849 -0.000000439 2 9 0.000000132 -0.000000906 -0.000000176 3 9 0.000000090 0.000000129 -0.000000270 4 8 -0.000000042 0.000000445 0.000000224 5 7 -0.000000106 -0.000000399 0.000000797 6 7 0.000000008 -0.000000069 -0.000000284 7 7 0.000000057 0.000000298 0.000001312 8 7 -0.000000015 -0.000000365 0.000001743 9 7 -0.000000123 0.000001111 0.000000267 10 6 -0.000000009 -0.000000003 -0.000000094 11 6 0.000000157 -0.000000267 -0.000000598 12 6 -0.000000002 -0.000000588 0.000000374 13 6 0.000000121 0.000000013 0.000000073 14 6 0.000000104 0.000000413 -0.000000859 15 6 0.000000185 -0.000000238 -0.000000709 16 6 0.000000066 -0.000000362 -0.000000423 17 6 -0.000000073 0.000000470 -0.000000075 18 6 0.000000148 -0.000000124 -0.000000503 19 6 -0.000000093 -0.000000407 -0.000000427 20 6 0.000000024 0.000000520 -0.000000064 21 6 -0.000000399 -0.000000656 0.000000990 22 6 0.000000067 -0.000000836 -0.000000602 23 6 0.000000025 0.000000049 -0.000000058 24 6 -0.000000037 0.000000040 -0.000000288 25 6 -0.000000469 -0.000000320 0.000001214 26 6 -0.000000177 -0.000000184 -0.000000292 27 6 -0.000000061 0.000000434 0.000000133 28 6 0.000000066 0.000000057 0.000000009 29 6 -0.000000311 0.000000825 -0.000000083 30 6 -0.000000177 0.000000559 0.000000105 31 6 0.000000396 0.000001038 -0.000000006 32 1 0.000000095 -0.000000519 -0.000000685 33 1 -0.000000037 -0.000000475 0.000000416 34 1 0.000000005 -0.000000820 0.000000266 35 1 0.000000076 0.000000610 -0.000000758 36 1 0.000000123 0.000000399 -0.000000969 37 1 0.000000210 0.000000200 -0.000001304 38 1 -0.000000116 0.000000417 0.000000496 39 1 -0.000000063 0.000000812 0.000000085 40 1 0.000000123 -0.000000718 -0.000000402 41 1 -0.000000020 0.000000881 0.000000019 42 1 -0.000000077 -0.000001129 0.000000941 43 1 0.000000139 -0.000001079 -0.000000485 44 1 -0.000000290 0.000000285 0.000001819 45 1 0.000000112 -0.000000564 -0.000000396 46 1 0.000000009 0.000000717 -0.000000037 47 1 0.000000097 -0.000000067 -0.000000158 48 1 -0.000000035 0.000001222 0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001819 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000476 RMS 0.000000062 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= 1.77D-11 DEPred=-1.07D-11 R=-1.65D+00 Trust test=-1.65D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-6.90115538D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.416165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740242 -1.726667 2.571950 2 9 0 -3.562995 -1.071739 1.753722 3 9 0 -7.004169 -1.083856 -1.411542 4 8 0 -0.860872 0.258464 -1.269382 5 7 0 -2.103477 2.031837 0.710611 6 7 0 1.541903 -1.033018 0.241348 7 7 0 -1.798990 2.729520 -0.403048 8 7 0 -3.482957 3.731095 0.711433 9 7 0 8.620934 0.986130 -1.665629 10 6 0 -1.547675 -0.221110 -0.144923 11 6 0 -0.889160 -1.576744 0.259141 12 6 0 -1.407297 0.798730 1.008002 13 6 0 -3.027262 -0.455949 -0.471874 14 6 0 -0.801468 -2.524443 -0.938163 15 6 0 0.471847 -1.400735 0.874608 16 6 0 -3.961824 -0.867188 0.477982 17 6 0 -3.505972 -0.269867 -1.770085 18 6 0 2.641021 -0.979558 1.066901 19 6 0 -5.299320 -1.084686 0.194681 20 6 0 -4.839743 -0.476109 -2.105853 21 6 0 -3.110474 2.639853 1.357029 22 6 0 2.392184 -1.322830 2.372493 23 6 0 -5.716742 -0.880314 -1.111887 24 6 0 3.933586 -0.568408 0.501214 25 6 0 -2.655906 3.736682 -0.357958 26 6 0 5.117463 -0.612711 1.250850 27 6 0 3.990440 -0.117261 -0.824696 28 6 0 6.322820 -0.213606 0.698902 29 6 0 5.191562 0.283459 -1.386941 30 6 0 6.367441 0.238892 -0.627078 31 6 0 7.610006 0.650946 -1.200538 32 1 0 -1.538701 -2.019631 1.021262 33 1 0 -0.345917 1.022493 1.144195 34 1 0 -1.815392 0.405588 1.939316 35 1 0 -0.137760 -2.106951 -1.696571 36 1 0 -1.789383 -2.680563 -1.379112 37 1 0 -0.406934 -3.493522 -0.621797 38 1 0 -1.036878 1.216834 -1.329782 39 1 0 -2.794823 0.038131 -2.528387 40 1 0 -5.988625 -1.401984 0.967874 41 1 0 -5.200487 -0.328859 -3.117481 42 1 0 -3.527754 2.261393 2.279964 43 1 0 3.074642 -1.355087 3.209633 44 1 0 -2.674871 4.499376 -1.124170 45 1 0 5.104032 -0.969943 2.275524 46 1 0 3.073678 -0.085978 -1.403053 47 1 0 7.234571 -0.252421 1.285432 48 1 0 5.227052 0.633130 -2.413341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429026 0.000000 3 F 8.732544 4.675546 0.000000 4 O 4.610872 4.267325 6.289843 0.000000 5 N 5.067314 3.584753 6.182868 2.934159 0.000000 6 N 2.560374 5.324355 8.704596 3.118263 4.785639 7 N 5.929242 4.713061 6.530911 2.781495 1.348967 8 N 7.147314 4.915280 6.331644 4.781016 2.188708 9 N 9.349955 12.820877 15.763669 9.517939 11.034175 10 C 3.857805 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104544 6.358259 2.388550 3.834090 12 C 3.665445 2.949879 6.381482 2.403527 1.446949 13 C 5.007362 2.370545 4.134373 2.416537 2.905293 14 C 3.915892 4.120998 6.385365 2.803178 5.017307 15 C 1.749068 4.142587 7.824175 3.020890 4.294384 16 C 5.218508 1.352190 3.587912 3.733132 3.451364 17 C 6.245468 3.614341 3.609503 2.743427 3.663152 18 C 2.536988 6.242598 9.959079 4.387958 5.630781 19 C 6.522259 2.333582 2.342320 4.862855 4.493586 20 C 7.387961 4.108671 2.352906 4.131669 4.659335 21 C 5.947314 3.760060 6.057381 4.198780 1.342230 22 C 1.712244 5.992501 10.132497 5.132848 5.850351 23 C 7.481952 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617141 11.115701 5.177409 6.576568 25 C 7.068689 5.329438 6.576855 4.018811 2.086508 26 C 4.705983 8.707120 12.419512 6.546068 7.708921 27 C 4.969022 8.038261 11.052608 4.886118 6.641658 28 C 6.079708 9.978896 13.521093 7.463406 8.720357 29 C 6.287104 9.399074 12.272164 6.053628 7.789361 30 C 6.764804 10.295606 13.459755 7.256821 8.761307 31 C 8.190139 11.684658 14.718294 8.480245 9.995554 32 H 2.772010 2.352183 6.055210 3.300943 4.102423 33 H 3.282698 3.886762 7.436453 2.583462 2.072628 34 H 3.387920 2.295878 6.353747 3.350894 2.058493 35 H 4.374445 4.970756 6.948060 2.510094 5.175725 36 H 4.787464 3.943179 5.453854 3.084162 5.164524 37 H 3.825939 4.633448 7.067793 3.834427 5.931539 38 H 5.200563 4.596392 6.395970 0.976267 2.442348 39 H 6.451715 4.489805 4.497198 2.318147 3.865737 40 H 6.925037 2.571051 2.606560 5.835774 5.191501 41 H 8.343605 5.192482 2.594902 4.753175 5.460645 42 H 5.848561 3.374602 6.074815 4.870507 2.131696 43 H 2.448292 6.801336 11.091044 6.176844 6.673026 44 H 8.005493 6.333115 7.070918 4.614868 3.127565 45 H 4.438825 8.683317 12.657645 7.046661 7.962903 46 H 4.892590 7.415010 10.127133 3.951859 5.979602 47 H 6.782687 10.838727 14.515739 8.504368 9.630545 48 H 7.110080 9.876027 12.391707 6.205791 8.090248 6 7 8 9 10 6 N 0.000000 7 N 5.072821 0.000000 8 N 6.940243 2.254099 0.000000 9 N 7.604354 10.639940 12.636828 0.000000 10 C 3.217747 2.972542 4.483144 10.352323 0.000000 11 C 2.491189 4.450865 5.924990 10.035684 1.560337 12 C 3.555396 2.423311 3.604869 10.380213 1.545644 13 C 4.660361 3.414763 4.374838 11.797674 1.533370 14 C 3.017778 5.374526 7.003092 10.081417 2.547822 15 C 1.296631 4.883453 6.480955 8.863269 2.551358 16 C 5.511307 4.288400 4.629041 12.897893 2.575567 17 C 5.487195 3.711995 4.708095 12.192223 2.545281 18 C 1.375665 5.969230 7.734320 6.862216 4.425939 19 C 6.841578 5.211312 5.172810 14.195863 3.864704 20 C 6.822383 4.735164 5.241996 13.547020 3.840310 21 C 6.031529 2.196793 1.321494 12.226904 3.589332 22 C 2.312736 6.456865 7.925816 7.773999 4.803505 23 C 7.385289 5.374211 5.438693 14.469250 4.330206 24 C 2.450212 6.675061 8.575256 5.392868 5.530130 25 C 6.382070 1.323146 1.351902 11.680867 4.115541 26 C 3.739035 7.857685 9.650225 4.830781 6.820968 27 C 2.823189 6.465250 8.545244 4.833851 5.580645 28 C 4.872162 8.708621 10.569488 3.508804 7.915604 29 C 4.207666 7.471216 9.567478 3.511695 6.871282 30 C 5.065346 8.540726 10.536480 2.591367 7.943118 31 C 6.460390 9.668798 11.670337 1.162167 9.259477 32 H 3.327430 4.964963 6.078403 10.930332 2.143536 33 H 2.933279 2.723844 4.167113 9.396853 2.156988 34 H 4.027916 3.299636 3.917584 11.056652 2.192823 35 H 2.780311 5.274878 7.146440 9.288855 2.819906 36 H 4.054351 5.497435 6.953267 11.040898 2.762346 37 H 3.255313 6.380590 7.964578 10.132091 3.498197 38 H 3.765686 1.930769 4.058493 9.666403 1.931964 39 H 5.256043 3.571040 4.960639 11.487496 2.702496 40 H 7.574486 6.041672 5.717747 15.035879 4.728088 41 H 7.565541 5.319024 5.838983 13.959540 4.710706 42 H 6.380480 3.225883 2.149958 12.836846 3.995449 43 H 3.356148 7.313533 8.666738 7.746667 5.822780 44 H 7.088950 2.102278 2.147719 11.841929 4.951008 45 H 4.102513 8.277227 9.913754 5.632717 7.117902 46 H 2.438703 5.715761 7.875947 5.656007 4.791456 47 H 5.840026 9.661685 11.448287 3.487803 8.898019 48 H 4.837742 7.602723 9.758373 3.493153 7.195302 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074126 0.000000 15 C 1.504035 2.895966 3.866445 2.483986 0.000000 16 C 3.161111 3.095450 1.394543 3.839247 4.483238 17 C 3.559970 3.641992 1.396117 3.617948 4.908799 18 C 3.670325 4.422064 5.896730 4.272900 2.218035 19 C 4.437994 4.399613 2.449868 4.856636 5.819670 20 C 4.734099 4.806557 2.440365 4.676199 6.160444 21 C 4.890734 2.532265 3.596637 6.104864 5.421448 22 C 3.911260 4.560582 6.181610 4.754338 2.436683 23 C 5.066584 5.087675 2.796963 5.185871 6.520401 24 C 4.932973 5.536328 7.029435 5.321524 3.579920 25 C 5.633356 3.472238 4.210587 6.555705 6.139635 26 C 6.163795 6.680092 8.326398 6.593955 4.726975 27 C 5.207235 5.773507 7.034724 5.363747 4.112838 28 C 7.352836 7.802248 9.426212 7.666513 5.972774 29 C 6.568495 7.038905 8.302598 6.633410 5.497892 30 C 7.532607 7.964511 9.421641 7.689346 6.300909 31 C 8.906688 9.285000 10.719498 8.994711 7.711610 32 H 1.094934 2.821454 2.624952 2.153531 2.108754 33 H 2.799012 1.093227 3.462236 4.138175 2.571663 34 H 2.758720 1.090160 2.832792 4.230013 3.102881 35 H 2.161141 4.167663 3.546112 1.090867 2.735200 36 H 2.170873 4.236718 2.702653 1.093063 3.439531 37 H 2.163939 4.698978 4.014405 1.093096 2.718684 38 H 3.217230 2.403591 2.737853 3.769076 3.739953 39 H 3.742951 3.874246 2.127766 3.615116 4.931718 40 H 5.151445 5.082650 3.426008 5.639104 6.461146 41 H 5.616612 5.716587 3.426120 5.377861 7.018623 42 H 5.077125 2.872910 3.899622 6.379122 5.602054 43 H 4.946339 5.438187 7.182978 5.796191 3.496994 44 H 6.482403 4.455074 5.010481 7.271745 6.979130 45 H 6.352351 6.865291 8.598275 6.900666 4.858527 46 H 4.548556 5.164787 6.182672 4.602063 3.699439 47 H 8.294704 8.709981 10.413201 8.642012 6.871815 48 H 7.030914 7.466431 8.549216 6.963438 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630008 6.807178 0.000000 19 C 1.384363 2.782145 7.988794 0.000000 20 C 2.756790 1.390762 8.141354 2.423641 0.000000 21 C 3.714412 4.289724 6.801764 4.473734 4.969018 22 C 6.646066 7.284088 1.372708 7.997426 8.548291 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901096 7.784276 1.469616 9.252409 9.152957 25 C 4.857967 4.332339 7.233988 5.526178 5.056866 26 C 9.115676 9.143699 2.510216 10.480822 10.508666 27 C 8.093075 7.557331 2.478432 9.395461 8.929853 28 C 10.307758 10.134309 3.778591 11.665641 11.512531 29 C 9.412035 8.723536 3.757900 10.697288 10.085676 30 C 10.446927 9.952366 4.270877 11.770321 11.326913 31 C 11.791073 11.168583 5.700056 13.099991 12.533399 32 H 2.737665 3.837115 4.307424 3.962275 4.801895 33 H 4.133947 4.488783 3.596662 5.466076 5.744832 34 H 2.891821 4.132064 4.747562 4.171622 5.127132 35 H 4.570466 3.837334 4.077917 5.591383 4.993576 36 H 3.384764 2.985129 5.338995 4.164529 3.833075 37 H 4.554601 4.616769 4.296713 5.514034 5.563901 38 H 4.020755 2.915575 4.908682 5.078326 4.234397 39 H 3.349589 1.084259 6.596225 3.866306 2.150505 40 H 2.152655 3.865446 8.640546 1.083350 3.409542 41 H 3.840760 2.165719 8.911886 3.398743 1.084071 42 H 3.636423 4.776050 7.073123 4.322396 5.333913 43 H 7.563849 8.323447 2.218187 8.904285 9.574157 44 H 5.746577 4.884016 7.942180 6.309426 5.514147 45 H 9.242915 9.538828 2.743591 10.610034 10.877454 46 H 7.324402 6.592444 2.662020 8.582381 7.954140 47 H 11.242294 11.166726 4.655877 12.608760 12.543520 48 H 9.749161 8.803119 4.626057 10.979854 10.132389 21 22 23 24 25 21 C 0.000000 22 C 6.856622 0.000000 23 C 5.027898 8.836934 0.000000 24 C 7.787434 2.539047 9.789188 0.000000 25 C 2.085868 7.650963 5.590508 7.917915 0.000000 26 C 8.848129 3.031419 11.092075 1.401956 9.051561 27 C 7.923672 3.772246 9.741361 1.401714 7.697054 28 C 9.877367 4.413750 12.193216 2.423511 9.866065 29 C 9.055703 4.954799 10.973656 2.423491 8.635179 30 C 9.976580 5.219106 12.145580 2.801504 9.681309 31 C 11.199356 6.624803 13.414724 4.230703 10.752704 32 H 4.928895 4.214642 4.827463 5.685281 6.023748 33 H 3.209973 3.808733 6.128323 4.610698 3.867730 34 H 2.647307 4.569329 5.117022 6.005627 4.132810 35 H 6.379157 4.855177 5.742084 4.875780 6.502384 36 H 6.126873 5.779575 4.328562 6.383510 6.555506 37 H 6.988789 4.638183 5.938274 5.353276 7.576499 38 H 3.680181 5.649353 5.132897 5.589736 3.148862 39 H 4.686688 7.264701 3.374555 7.403908 4.290611 40 H 4.977112 8.498069 2.161358 9.968094 6.266637 41 H 5.762174 9.422126 2.143135 9.827697 5.533398 42 H 1.081279 6.921046 5.115335 8.175776 3.145668 43 H 7.592585 1.080552 9.807618 2.948252 8.455353 44 H 3.131122 8.473475 6.180145 8.485047 1.081269 45 H 9.019555 2.736431 11.338948 2.163181 9.450089 46 H 7.300132 4.031004 8.831037 2.144392 6.966569 47 H 10.741989 5.077026 13.186277 3.407542 10.790515 48 H 9.367868 5.896310 11.124339 3.407547 8.717664 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717378 3.719228 2.451973 2.453296 1.429200 32 H 6.807103 6.131719 8.072741 7.510000 8.386002 33 H 5.703840 4.896893 6.796931 6.133229 6.987175 34 H 7.040980 6.451420 8.255454 7.757338 8.577465 35 H 6.207851 4.664876 7.145778 5.849069 6.997459 36 H 7.674453 6.346988 8.729940 7.584134 8.696122 37 H 6.505755 5.547721 7.602084 6.796631 7.734539 38 H 6.919740 5.225787 7.767037 6.298247 7.501606 39 H 8.792639 6.997607 9.675235 8.071272 9.359613 40 H 11.137694 10.219862 12.371592 11.549133 12.566173 41 H 11.208166 9.474956 12.139385 10.552933 11.846578 42 H 9.168387 8.474677 10.279065 9.663585 10.509818 43 H 2.925932 4.318184 4.261152 5.319275 5.301288 44 H 9.617413 8.113532 10.319605 8.928817 10.008108 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302561 3.269918 0.000000 34 H 9.937656 2.607886 1.781051 0.000000 35 H 8.238927 3.058901 4.231631 4.727258 0.000000 36 H 9.973934 2.502293 4.707791 4.531773 1.776983 37 H 9.043389 2.480503 4.849417 4.872998 1.774873 38 H 8.666344 4.031618 2.575996 3.457051 3.462729 39 H 10.507101 4.290948 4.522606 4.588537 3.514723 40 H 13.922618 4.492902 6.144049 4.650473 6.467524 41 H 12.990128 5.778978 6.599613 6.129395 5.550838 42 H 11.779521 4.885472 3.598462 2.547987 6.810823 43 H 6.636514 5.149127 4.649639 5.350337 5.912331 44 H 10.981573 6.956380 4.760066 5.184858 7.099868 45 H 4.581506 6.841120 5.911992 7.062829 6.674332 46 H 4.600255 5.557909 4.405770 5.942732 3.805761 47 H 2.671530 8.953386 7.688248 9.097382 8.165959 48 H 2.673888 8.037976 6.623115 8.282114 6.066548 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969685 4.804740 0.000000 39 H 3.118179 4.670083 2.432358 0.000000 40 H 4.977624 6.169025 6.054522 4.949560 0.000000 41 H 4.493114 6.262722 4.787555 2.503784 4.296846 42 H 6.390125 7.160920 4.508418 5.347926 4.604107 43 H 6.817052 5.601261 6.642715 8.325656 9.336514 44 H 7.238826 8.323601 3.674287 4.678560 7.084043 45 H 7.987600 6.718160 7.449228 9.299768 11.177820 46 H 5.511969 4.933191 4.312697 5.976711 9.459308 47 H 9.717377 8.516740 8.798574 10.733982 13.276870 48 H 7.828189 7.209763 6.383700 8.044733 11.889732 41 42 43 44 45 41 H 0.000000 42 H 6.216097 0.000000 43 H 10.467248 7.585172 0.000000 44 H 5.802058 4.162224 9.279736 0.000000 45 H 11.648117 9.216793 2.267008 10.098649 0.000000 46 H 8.453405 7.915406 4.784090 7.358604 4.293677 47 H 13.191746 11.096665 4.714174 11.250902 2.456484 48 H 10.495466 10.066031 6.340641 8.891018 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757737 0.0628111 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1733565696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3450 3154. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3054 1938. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000115 -0.000001050 -0.000000918 2 9 0.000000031 -0.000000832 -0.000000510 3 9 -0.000000001 0.000000120 -0.000000221 4 8 -0.000000092 0.000000393 0.000000030 5 7 -0.000000147 -0.000000396 0.000000880 6 7 0.000000172 0.000000074 -0.000000450 7 7 -0.000000408 -0.000000264 0.000000744 8 7 -0.000000452 -0.000000631 0.000001146 9 7 -0.000000078 0.000001155 0.000000303 10 6 0.000000135 -0.000000115 0.000000067 11 6 -0.000000007 0.000000061 -0.000000438 12 6 -0.000000079 -0.000000285 0.000000326 13 6 -0.000000103 0.000000017 -0.000000381 14 6 0.000000189 0.000000112 -0.000001020 15 6 0.000000020 -0.000000447 -0.000000238 16 6 -0.000000039 -0.000000554 0.000000178 17 6 0.000000013 0.000000474 0.000000026 18 6 -0.000000152 -0.000000434 -0.000000337 19 6 0.000000288 -0.000000355 -0.000000101 20 6 -0.000000112 0.000000488 -0.000000007 21 6 0.000000184 -0.000000765 0.000001333 22 6 0.000000268 -0.000000671 -0.000000337 23 6 0.000000030 0.000000161 -0.000000526 24 6 0.000000156 0.000000047 -0.000000148 25 6 0.000000049 0.000000340 0.000001996 26 6 0.000000318 -0.000000202 -0.000000277 27 6 0.000000009 0.000000693 -0.000000295 28 6 -0.000000064 0.000000132 -0.000000200 29 6 0.000000227 0.000000821 0.000000193 30 6 0.000000079 0.000000651 -0.000000060 31 6 -0.000000476 0.000000772 0.000000286 32 1 0.000000158 -0.000000426 -0.000000737 33 1 -0.000000062 -0.000000428 0.000000475 34 1 -0.000000023 -0.000000927 0.000000182 35 1 0.000000099 0.000000677 -0.000000752 36 1 0.000000124 0.000000448 -0.000000936 37 1 0.000000148 0.000000237 -0.000001257 38 1 -0.000000051 0.000000497 0.000000574 39 1 -0.000000012 0.000000773 0.000000142 40 1 0.000000042 -0.000000738 -0.000000395 41 1 -0.000000050 0.000000884 -0.000000015 42 1 -0.000000157 -0.000001018 0.000000993 43 1 0.000000113 -0.000000987 -0.000000571 44 1 -0.000000264 0.000000235 0.000001753 45 1 0.000000055 -0.000000580 -0.000000447 46 1 -0.000000052 0.000000685 -0.000000060 47 1 -0.000000022 -0.000000058 -0.000000206 48 1 -0.000000117 0.000001219 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001996 RMS 0.000000526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000439 RMS 0.000000074 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= -4.96D-11 DEPred=-2.42D-11 R= 2.05D+00 Trust test= 2.05D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-9.66883232D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390897D-03 Quartic linear search produced a step of -0.14412. Iteration 1 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 -0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 -0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 0.00000 2.54918 R8 2.73434 -0.00000 -0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 -0.00000 0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 -0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 -0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 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0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 -0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 -0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 0.00000 0.00000 -0.00000 0.00000 2.04330 R43 2.61631 -0.00000 -0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 -0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 -0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 -0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 -0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 -0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 -0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 -0.00000 0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 -0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 -0.00000 0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 -0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 -0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 -0.00000 0.00000 0.00000 1.91959 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 -0.00000 -0.00000 0.00000 0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 -0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 -0.00000 0.00000 0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 -0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 3.13837 D101 -3.13562 0.00000 0.00000 0.00000 0.00000 -3.13561 D102 0.01473 0.00000 0.00000 0.00000 0.00000 0.01473 D103 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 -0.00000 -0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 -0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 -0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 -0.00000 -0.00000 0.00000 0.00000 3.13932 D109 -0.00249 -0.00000 -0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 0.00000 -0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 -0.00000 0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 -0.00000 0.00000 0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 -0.00000 -0.00000 -0.00000 -0.00000 3.14036 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 0.00000 -0.00000 0.00000 0.00000 3.13648 D120 -0.00339 -0.00000 -0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.954212D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726668 2.571949 2 9 0 -3.562996 -1.071732 1.753723 3 9 0 -7.004171 -1.083849 -1.411541 4 8 0 -0.860872 0.258461 -1.269382 5 7 0 -2.103474 2.031835 0.710611 6 7 0 1.541904 -1.033027 0.241346 7 7 0 -1.798988 2.729517 -0.403050 8 7 0 -3.482954 3.731093 0.711431 9 7 0 8.620930 0.986145 -1.665623 10 6 0 -1.547675 -0.221112 -0.144923 11 6 0 -0.889161 -1.576747 0.259141 12 6 0 -1.407294 0.798728 1.008001 13 6 0 -3.027262 -0.455949 -0.471874 14 6 0 -0.801471 -2.524446 -0.938164 15 6 0 0.471847 -1.400740 0.874607 16 6 0 -3.961825 -0.867184 0.477984 17 6 0 -3.505972 -0.269870 -1.770085 18 6 0 2.641021 -0.979564 1.066899 19 6 0 -5.299322 -1.084680 0.194682 20 6 0 -4.839742 -0.476109 -2.105853 21 6 0 -3.110470 2.639852 1.357029 22 6 0 2.392184 -1.322831 2.372493 23 6 0 -5.716743 -0.880310 -1.111886 24 6 0 3.933586 -0.568412 0.501212 25 6 0 -2.655902 3.736681 -0.357958 26 6 0 5.117463 -0.612713 1.250849 27 6 0 3.990440 -0.117263 -0.824697 28 6 0 6.322819 -0.213604 0.698903 29 6 0 5.191561 0.283462 -1.386940 30 6 0 6.367439 0.238896 -0.627076 31 6 0 7.610003 0.650957 -1.200535 32 1 0 -1.538701 -2.019634 1.021263 33 1 0 -0.345914 1.022491 1.144192 34 1 0 -1.815387 0.405587 1.939316 35 1 0 -0.137766 -2.106952 -1.696574 36 1 0 -1.789387 -2.680568 -1.379109 37 1 0 -0.406934 -3.493524 -0.621799 38 1 0 -1.036876 1.216830 -1.329782 39 1 0 -2.794821 0.038124 -2.528387 40 1 0 -5.988628 -1.401973 0.967876 41 1 0 -5.200487 -0.328862 -3.117482 42 1 0 -3.527750 2.261393 2.279964 43 1 0 3.074641 -1.355084 3.209633 44 1 0 -2.674867 4.499374 -1.124171 45 1 0 5.104032 -0.969946 2.275523 46 1 0 3.073678 -0.085981 -1.403055 47 1 0 7.234569 -0.252417 1.285433 48 1 0 5.227051 0.633135 -2.413340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429028 0.000000 3 F 8.732544 4.675546 0.000000 4 O 4.610871 4.267325 6.289843 0.000000 5 N 5.067312 3.584749 6.182867 2.934159 0.000000 6 N 2.560373 5.324358 8.704597 3.118264 4.785642 7 N 5.929241 4.713056 6.530907 2.781495 1.348967 8 N 7.147312 4.915273 6.331638 4.781016 2.188708 9 N 9.349954 12.820876 15.763668 9.517936 11.034165 10 C 3.857804 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104547 6.358260 2.388550 3.834090 12 C 3.665443 2.949877 6.381482 2.403527 1.446949 13 C 5.007361 2.370545 4.134372 2.416537 2.905293 14 C 3.915893 4.121002 6.385365 2.803177 5.017307 15 C 1.749068 4.142590 7.824176 3.020890 4.294385 16 C 5.218509 1.352190 3.587912 3.733132 3.451362 17 C 6.245467 3.614341 3.609503 2.743427 3.663155 18 C 2.536987 6.242600 9.959079 4.387957 5.630781 19 C 6.522260 2.333582 2.342320 4.862854 4.493584 20 C 7.387960 4.108671 2.352906 4.131669 4.659337 21 C 5.947311 3.760054 6.057378 4.198780 1.342230 22 C 1.712244 5.992503 10.132497 5.132846 5.850348 23 C 7.481952 3.589845 1.337420 4.990099 4.985759 24 C 3.978311 7.617143 11.115702 5.177408 6.576566 25 C 7.068687 5.329433 6.576853 4.018812 2.086508 26 C 4.705983 8.707121 12.419513 6.546067 7.708918 27 C 4.969022 8.038262 11.052608 4.886117 6.641655 28 C 6.079707 9.978896 13.521093 7.463404 8.720352 29 C 6.287104 9.399074 12.272165 6.053626 7.789356 30 C 6.764803 10.295606 13.459754 7.256818 8.761301 31 C 8.190138 11.684657 14.718293 8.480242 9.995545 32 H 2.772010 2.352188 6.055211 3.300943 4.102423 33 H 3.282697 3.886762 7.436452 2.583460 2.072628 34 H 3.387916 2.295878 6.353750 3.350894 2.058493 35 H 4.374449 4.970757 6.948057 2.510090 5.175722 36 H 4.787464 3.943181 5.453854 3.084164 5.164525 37 H 3.825940 4.633455 7.067797 3.834425 5.931539 38 H 5.200562 4.596391 6.395969 0.976267 2.442349 39 H 6.451713 4.489805 4.497198 2.318146 3.865741 40 H 6.925039 2.571051 2.606560 5.835774 5.191498 41 H 8.343605 5.192482 2.594902 4.753176 5.460647 42 H 5.848559 3.374596 6.074814 4.870507 2.131697 43 H 2.448292 6.801337 11.091044 6.176841 6.673021 44 H 8.005491 6.333110 7.070914 4.614869 3.127565 45 H 4.438825 8.683318 12.657646 7.046660 7.962900 46 H 4.892590 7.415011 10.127134 3.951858 5.979600 47 H 6.782687 10.838727 14.515739 8.504366 9.630539 48 H 7.110080 9.876027 12.391707 6.205789 8.090242 6 7 8 9 10 6 N 0.000000 7 N 5.072824 0.000000 8 N 6.940246 2.254099 0.000000 9 N 7.604354 10.639931 12.636817 0.000000 10 C 3.217748 2.972541 4.483143 10.352320 0.000000 11 C 2.491190 4.450864 5.924989 10.035685 1.560337 12 C 3.555398 2.423311 3.604869 10.380206 1.545644 13 C 4.660362 3.414761 4.374835 11.797672 1.533370 14 C 3.017777 5.374524 7.003090 10.081423 2.547822 15 C 1.296631 4.883454 6.480955 8.863269 2.551358 16 C 5.511310 4.288396 4.629034 12.897892 2.575567 17 C 5.487195 3.711995 4.708095 12.192220 2.545282 18 C 1.375665 5.969230 7.734320 6.862216 4.425938 19 C 6.841580 5.211307 5.172802 14.195861 3.864704 20 C 6.822383 4.735163 5.241995 13.547018 3.840310 21 C 6.031531 2.196793 1.321494 12.226893 3.589332 22 C 2.312736 6.456863 7.925813 7.773997 4.803504 23 C 7.385290 5.374207 5.438688 14.469248 4.330206 24 C 2.450213 6.675060 8.575255 5.392867 5.530129 25 C 6.382072 1.323146 1.351902 11.680855 4.115541 26 C 3.739035 7.857682 9.650223 4.830780 6.820967 27 C 2.823190 6.465247 8.545242 4.833850 5.580644 28 C 4.872162 8.708617 10.569483 3.508803 7.915603 29 C 4.207667 7.471212 9.567473 3.511695 6.871281 30 C 5.065347 8.540720 10.536474 2.591367 7.943117 31 C 6.460390 9.668790 11.670328 1.162167 9.259475 32 H 3.327430 4.964963 6.078402 10.930333 2.143537 33 H 2.933281 2.723843 4.167113 9.396844 2.156987 34 H 4.027917 3.299636 3.917585 11.056643 2.192824 35 H 2.780313 5.274874 7.146435 9.288863 2.819903 36 H 4.054352 5.497436 6.953266 11.040905 2.762347 37 H 3.255309 6.380588 7.964577 10.132095 3.498197 38 H 3.765688 1.930769 4.058493 9.666397 1.931964 39 H 5.256041 3.571042 4.960641 11.487493 2.702495 40 H 7.574489 6.041667 5.717738 15.035878 4.728089 41 H 7.565540 5.319024 5.838982 13.959538 4.710706 42 H 6.380482 3.225883 2.149958 12.836835 3.995449 43 H 3.356148 7.313529 8.666733 7.746664 5.822778 44 H 7.088953 2.102278 2.147719 11.841917 4.951008 45 H 4.102513 8.277226 9.913753 5.632716 7.117901 46 H 2.438705 5.715759 7.875946 5.656006 4.791456 47 H 5.840027 9.661680 11.448281 3.487802 8.898017 48 H 4.837743 7.602717 9.758367 3.493153 7.195301 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074126 0.000000 15 C 1.504035 2.895967 3.866446 2.483987 0.000000 16 C 3.161113 3.095450 1.394543 3.839249 4.483240 17 C 3.559969 3.641993 1.396117 3.617946 4.908799 18 C 3.670325 4.422063 5.896730 4.272901 2.218035 19 C 4.437995 4.399613 2.449868 4.856638 5.819672 20 C 4.734099 4.806558 2.440365 4.676197 6.160444 21 C 4.890734 2.532265 3.596636 6.104863 5.421449 22 C 3.911260 4.560579 6.181609 4.754340 2.436683 23 C 5.066585 5.087675 2.796963 5.185871 6.520402 24 C 4.932974 5.536326 7.029435 5.321526 3.579921 25 C 5.633356 3.472237 4.210586 6.555705 6.139635 26 C 6.163796 6.680089 8.326397 6.593957 4.726975 27 C 5.207236 5.773505 7.034724 5.363750 4.112839 28 C 7.352837 7.802243 9.426211 7.666517 5.972774 29 C 6.568497 7.038901 8.302598 6.633414 5.497893 30 C 7.532608 7.964506 9.421640 7.689350 6.300910 31 C 8.906689 9.284993 10.719496 8.994715 7.711610 32 H 1.094934 2.821455 2.624953 2.153531 2.108754 33 H 2.799013 1.093227 3.462237 4.138176 2.571664 34 H 2.758720 1.090160 2.832794 4.230013 3.102880 35 H 2.161141 4.167661 3.546108 1.090867 2.735202 36 H 2.170873 4.236719 2.702653 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718682 38 H 3.217230 2.403591 2.737853 3.769075 3.739953 39 H 3.742948 3.874247 2.127766 3.615110 4.931716 40 H 5.151448 5.082649 3.426008 5.639107 6.461149 41 H 5.616611 5.716588 3.426120 5.377858 7.018622 42 H 5.077125 2.872910 3.899622 6.379122 5.602055 43 H 4.946339 5.438183 7.182977 5.796194 3.496994 44 H 6.482403 4.455074 5.010479 7.271744 6.979131 45 H 6.352352 6.865289 8.598275 6.900668 4.858527 46 H 4.548557 5.164785 6.182672 4.602066 3.699440 47 H 8.294705 8.709976 10.413200 8.642016 6.871815 48 H 7.030916 7.466426 8.549215 6.963442 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630010 6.807177 0.000000 19 C 1.384363 2.782145 7.988796 0.000000 20 C 2.756790 1.390762 8.141354 2.423641 0.000000 21 C 3.714408 4.289726 6.801764 4.473730 4.969019 22 C 6.646067 7.284086 1.372708 7.997427 8.548291 23 C 2.368036 2.386078 8.637660 1.386769 1.385813 24 C 7.901097 7.784275 1.469617 9.252410 9.152956 25 C 4.857963 4.332341 7.233987 5.526174 5.056867 26 C 9.115676 9.143698 2.510216 10.480823 10.508665 27 C 8.093076 7.557330 2.478433 9.395462 8.929852 28 C 10.307758 10.134308 3.778591 11.665641 11.512530 29 C 9.412035 8.723535 3.757901 10.697288 10.085675 30 C 10.446926 9.952364 4.270877 11.770321 11.326912 31 C 11.791072 11.168581 5.700055 13.099989 12.533397 32 H 2.737668 3.837115 4.307424 3.962278 4.801895 33 H 4.133947 4.488783 3.596662 5.466076 5.744832 34 H 2.891822 4.132067 4.747560 4.171624 5.127135 35 H 4.570465 3.837327 4.077922 5.591381 4.993570 36 H 3.384766 2.985128 5.338997 4.164531 3.833075 37 H 4.554606 4.616767 4.296711 5.514039 5.563902 38 H 4.020754 2.915575 4.908681 5.078325 4.234398 39 H 3.349589 1.084259 6.596222 3.866306 2.150505 40 H 2.152655 3.865446 8.640548 1.083350 3.409542 41 H 3.840761 2.165719 8.911885 3.398744 1.084071 42 H 3.636420 4.776052 7.073122 4.322392 5.333914 43 H 7.563849 8.323446 2.218187 8.904286 9.574156 44 H 5.746573 4.884018 7.942179 6.309421 5.514147 45 H 9.242915 9.538827 2.743590 10.610035 10.877453 46 H 7.324403 6.592443 2.662021 8.582382 7.954140 47 H 11.242294 11.166724 4.655877 12.608760 12.543519 48 H 9.749161 8.803117 4.626058 10.979854 10.132388 21 22 23 24 25 21 C 0.000000 22 C 6.856619 0.000000 23 C 5.027896 8.836934 0.000000 24 C 7.787433 2.539047 9.789189 0.000000 25 C 2.085868 7.650960 5.590506 7.917913 0.000000 26 C 8.848126 3.031419 11.092075 1.401956 9.051557 27 C 7.923669 3.772246 9.741361 1.401714 7.697051 28 C 9.877362 4.413749 12.193215 2.423510 9.866059 29 C 9.055698 4.954799 10.973655 2.423491 8.635172 30 C 9.976574 5.219106 12.145580 2.801503 9.681302 31 C 11.199347 6.624802 13.414722 4.230702 10.752694 32 H 4.928895 4.214643 4.827465 5.685282 6.023749 33 H 3.209973 3.808731 6.128323 4.610696 3.867729 34 H 2.647308 4.569324 5.117025 6.005623 4.132810 35 H 6.379154 4.855182 5.742080 4.875785 6.502380 36 H 6.126873 5.779576 4.328563 6.383513 6.555508 37 H 6.988789 4.638184 5.938278 5.353275 7.576499 38 H 3.680182 5.649351 5.132897 5.589734 3.148863 39 H 4.686692 7.264698 3.374555 7.403906 4.290616 40 H 4.977106 8.498071 2.161358 9.968096 6.266632 41 H 5.762176 9.422125 2.143135 9.827696 5.533401 42 H 1.081279 6.921043 5.115334 8.175775 3.145668 43 H 7.592579 1.080552 9.807618 2.948251 8.455347 44 H 3.131122 8.473472 6.180142 8.485045 1.081269 45 H 9.019552 2.736431 11.338948 2.163181 9.450087 46 H 7.300131 4.031004 8.831038 2.144392 6.966567 47 H 10.741982 5.077025 13.186276 3.407542 10.790508 48 H 9.367862 5.896310 11.124338 3.407547 8.717656 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131720 8.072742 7.510002 8.386002 33 H 5.703837 4.896890 6.796926 6.133223 6.987168 34 H 7.040975 6.451416 8.255448 7.757333 8.577459 35 H 6.207857 4.664882 7.145785 5.849076 6.997466 36 H 7.674457 6.346992 8.729945 7.584140 8.696128 37 H 6.505755 5.547721 7.602086 6.796633 7.734541 38 H 6.919738 5.225784 7.767034 6.298244 7.501602 39 H 8.792636 6.997605 9.675233 8.071270 9.359610 40 H 11.137696 10.219863 12.371592 11.549134 12.566174 41 H 11.208165 9.474955 12.139384 10.552932 11.846576 42 H 9.168384 8.474674 10.279060 9.663581 10.509812 43 H 2.925932 4.318183 4.261151 5.319274 5.301286 44 H 9.617409 8.113529 10.319599 8.928811 10.008101 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302553 3.269920 0.000000 34 H 9.937648 2.607887 1.781051 0.000000 35 H 8.238934 3.058901 4.231630 4.727257 0.000000 36 H 9.973940 2.502291 4.707792 4.531774 1.776984 37 H 9.043392 2.480504 4.849416 4.872999 1.774873 38 H 8.666339 4.031618 2.575994 3.457051 3.462725 39 H 10.507098 4.290947 4.522606 4.588540 3.514713 40 H 13.922618 4.492906 6.144049 4.650475 6.467524 41 H 12.990126 5.778978 6.599613 6.129398 5.550831 42 H 11.779512 4.885472 3.598463 2.547988 6.810821 43 H 6.636512 5.149128 4.649635 5.350331 5.912337 44 H 10.981562 6.956380 4.760064 5.184858 7.099864 45 H 4.581505 6.841120 5.911990 7.062824 6.674338 46 H 4.600254 5.557910 4.405767 5.942730 3.805766 47 H 2.671529 8.953386 7.688242 9.097376 8.165966 48 H 2.673887 8.037977 6.623108 8.282108 6.066555 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969687 4.804738 0.000000 39 H 3.118176 4.670078 2.432360 0.000000 40 H 4.977626 6.169032 6.054520 4.949560 0.000000 41 H 4.493112 6.262720 4.787556 2.503785 4.296846 42 H 6.390125 7.160921 4.508418 5.347930 4.604102 43 H 6.817055 5.601264 6.642711 8.325653 9.336515 44 H 7.238828 8.323600 3.674287 4.678564 7.084037 45 H 7.987602 6.718159 7.449226 9.299766 11.177822 46 H 5.511974 4.933191 4.312695 5.976709 9.459309 47 H 9.717381 8.516741 8.798571 10.733979 13.276870 48 H 7.828197 7.209765 6.383696 8.044731 11.889732 41 42 43 44 45 41 H 0.000000 42 H 6.216100 0.000000 43 H 10.467246 7.585167 0.000000 44 H 5.802060 4.162224 9.279730 0.000000 45 H 11.648115 9.216791 2.267008 10.098647 0.000000 46 H 8.453404 7.915405 4.784090 7.358602 4.293678 47 H 13.191744 11.096659 4.714173 11.250895 2.456484 48 H 10.495465 10.066025 6.340639 8.891011 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757738 0.0628111 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735427669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3134 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3495 3070. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000124 -0.000000915 -0.000000781 2 9 0.000000078 -0.000000863 -0.000000436 3 9 0.000000062 0.000000120 -0.000000216 4 8 -0.000000140 0.000000452 0.000000040 5 7 -0.000000203 -0.000000537 0.000000410 6 7 -0.000000001 0.000000267 -0.000000464 7 7 -0.000000076 0.000000205 0.000001437 8 7 -0.000000095 -0.000000021 0.000001531 9 7 -0.000000148 0.000001068 0.000000294 10 6 0.000000196 0.000000005 -0.000000013 11 6 0.000000151 -0.000000082 -0.000000459 12 6 0.000000047 -0.000000251 0.000000376 13 6 0.000000007 -0.000000012 -0.000000286 14 6 0.000000165 0.000000155 -0.000000968 15 6 0.000000077 -0.000000505 -0.000000369 16 6 0.000000066 -0.000000510 0.000000140 17 6 -0.000000087 0.000000515 -0.000000065 18 6 -0.000000040 -0.000000359 -0.000000270 19 6 0.000000103 -0.000000398 -0.000000209 20 6 -0.000000016 0.000000511 0.000000014 21 6 0.000000027 -0.000000952 0.000001244 22 6 0.000000163 -0.000000772 -0.000000433 23 6 -0.000000004 0.000000127 -0.000000492 24 6 0.000000060 0.000000075 -0.000000140 25 6 -0.000000428 -0.000000393 0.000001305 26 6 0.000000215 -0.000000213 -0.000000234 27 6 -0.000000087 0.000000649 -0.000000194 28 6 -0.000000034 0.000000125 -0.000000118 29 6 0.000000077 0.000000826 0.000000067 30 6 -0.000000026 0.000000583 0.000000044 31 6 0.000000008 0.000000965 0.000000121 32 1 0.000000076 -0.000000408 -0.000000706 33 1 -0.000000083 -0.000000518 0.000000517 34 1 -0.000000070 -0.000000920 0.000000174 35 1 0.000000113 0.000000640 -0.000000740 36 1 0.000000128 0.000000449 -0.000000963 37 1 0.000000148 0.000000208 -0.000001267 38 1 -0.000000060 0.000000413 0.000000573 39 1 -0.000000039 0.000000800 0.000000158 40 1 0.000000049 -0.000000753 -0.000000390 41 1 -0.000000035 0.000000880 0.000000032 42 1 -0.000000207 -0.000001095 0.000001042 43 1 0.000000120 -0.000001049 -0.000000571 44 1 -0.000000276 0.000000283 0.000001798 45 1 0.000000051 -0.000000595 -0.000000451 46 1 -0.000000076 0.000000669 -0.000000056 47 1 0.000000020 -0.000000069 -0.000000196 48 1 -0.000000099 0.000001201 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001798 RMS 0.000000519 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 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= 5.28D-11 DEPred=-3.95D-12 R=-1.33D+01 Trust test=-1.33D+01 RLast= 2.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-5.44159216D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390899D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90645 -0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89472 0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94474 -0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 -0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05250 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 -0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 0.00000 0.00000 0.00000 0.00000 2.12710 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 -0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A76 2.10118 -0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 3.12694 -0.00000 0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D5 -2.79238 0.00000 0.00000 0.00001 0.00001 -2.79237 D6 -0.71242 0.00000 0.00000 0.00001 0.00001 -0.71241 D7 1.41114 0.00000 0.00000 0.00001 0.00001 1.41115 D8 3.10117 -0.00000 0.00000 0.00001 0.00001 3.10118 D9 0.00208 -0.00000 0.00000 -0.00001 -0.00001 0.00207 D10 -0.99656 -0.00000 0.00000 0.00000 0.00000 -0.99656 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0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.455679D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740242 -1.726701 2.571944 2 9 0 -3.562990 -1.071748 1.753723 3 9 0 -7.004179 -1.083845 -1.411526 4 8 0 -0.860875 0.258445 -1.269393 5 7 0 -2.103459 2.031834 0.710595 6 7 0 1.541897 -1.033019 0.241350 7 7 0 -1.798968 2.729508 -0.403069 8 7 0 -3.482910 3.731117 0.711420 9 7 0 8.620917 0.986171 -1.665616 10 6 0 -1.547675 -0.221121 -0.144929 11 6 0 -0.889165 -1.576756 0.259140 12 6 0 -1.407291 0.798722 1.007992 13 6 0 -3.027265 -0.455956 -0.471874 14 6 0 -0.801475 -2.524460 -0.938160 15 6 0 0.471843 -1.400749 0.874607 16 6 0 -3.961824 -0.867193 0.477986 17 6 0 -3.505981 -0.269869 -1.770082 18 6 0 2.641015 -0.979566 1.066901 19 6 0 -5.299323 -1.084686 0.194689 20 6 0 -4.839753 -0.476104 -2.105845 21 6 0 -3.110440 2.639872 1.357019 22 6 0 2.392182 -1.322855 2.372490 23 6 0 -5.716749 -0.880309 -1.111877 24 6 0 3.933579 -0.568404 0.501217 25 6 0 -2.655867 3.736685 -0.357976 26 6 0 5.117457 -0.612711 1.250850 27 6 0 3.990429 -0.117242 -0.824688 28 6 0 6.322811 -0.213595 0.698906 29 6 0 5.191549 0.283488 -1.386930 30 6 0 6.367428 0.238917 -0.627070 31 6 0 7.609990 0.650981 -1.200528 32 1 0 -1.538707 -2.019638 1.021264 33 1 0 -0.345910 1.022476 1.144188 34 1 0 -1.815392 0.405586 1.939305 35 1 0 -0.137763 -2.106975 -1.696567 36 1 0 -1.789391 -2.680575 -1.379110 37 1 0 -0.406949 -3.493541 -0.621788 38 1 0 -1.036871 1.216816 -1.329792 39 1 0 -2.794833 0.038128 -2.528386 40 1 0 -5.988626 -1.401983 0.967885 41 1 0 -5.200502 -0.328851 -3.117471 42 1 0 -3.527720 2.261425 2.279960 43 1 0 3.074642 -1.355120 3.209629 44 1 0 -2.674825 4.499375 -1.124193 45 1 0 5.104029 -0.969955 2.275521 46 1 0 3.073665 -0.085957 -1.403044 47 1 0 7.234563 -0.252413 1.285433 48 1 0 5.227036 0.633169 -2.413327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429024 0.000000 3 F 8.732545 4.675546 0.000000 4 O 4.610883 4.267326 6.289844 0.000000 5 N 5.067331 3.584769 6.182872 2.934158 0.000000 6 N 2.560373 5.324344 8.704596 3.118258 4.785618 7 N 5.929257 4.713074 6.530916 2.781491 1.348967 8 N 7.147330 4.915314 6.331674 4.781018 2.188708 9 N 9.349954 12.820862 15.763666 9.517928 11.034131 10 C 3.857814 2.896539 5.667627 1.402176 2.473181 11 C 2.833109 3.104537 6.358261 2.388550 3.834090 12 C 3.665461 2.949884 6.381480 2.403529 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905297 14 C 3.915883 4.120991 6.385372 2.803177 5.017307 15 C 1.749067 4.142580 7.824176 3.020893 4.294381 16 C 5.218509 1.352190 3.587912 3.733133 3.451375 17 C 6.245475 3.614342 3.609503 2.743427 3.663150 18 C 2.536987 6.242588 9.959078 4.387958 5.630766 19 C 6.522259 2.333582 2.342320 4.862855 4.493595 20 C 7.387966 4.108672 2.352906 4.131669 4.659334 21 C 5.947331 3.760092 6.057402 4.198783 1.342230 22 C 1.712244 5.992496 10.132497 5.132855 5.850353 23 C 7.481954 3.589845 1.337420 4.990099 4.985764 24 C 3.978312 7.617130 11.115701 5.177405 6.576542 25 C 7.068704 5.329462 6.576876 4.018810 2.086508 26 C 4.705983 8.707110 12.419512 6.546067 7.708900 27 C 4.969022 8.038247 11.052606 4.886108 6.641619 28 C 6.079708 9.978884 13.521092 7.463401 8.720328 29 C 6.287104 9.399059 12.272163 6.053616 7.789318 30 C 6.764804 10.295592 13.459753 7.256812 8.761269 31 C 8.190138 11.684643 14.718291 8.480235 9.995512 32 H 2.772007 2.352172 6.055209 3.300942 4.102424 33 H 3.282710 3.886761 7.436452 2.583468 2.072628 34 H 3.387941 2.295877 6.353737 3.350895 2.058493 35 H 4.374436 4.970752 6.948072 2.510095 5.175725 36 H 4.787457 3.943174 5.453862 3.084156 5.164524 37 H 3.825924 4.633436 7.067797 3.834427 5.931539 38 H 5.200573 4.596397 6.395974 0.976267 2.442345 39 H 6.451723 4.489805 4.497199 2.318145 3.865729 40 H 6.925035 2.571052 2.606559 5.835775 5.191514 41 H 8.343612 5.192483 2.594902 4.753175 5.460641 42 H 5.848581 3.374642 6.074839 4.870513 2.131697 43 H 2.448293 6.801332 11.091045 6.176853 6.673032 44 H 8.005506 6.333138 7.070941 4.614866 3.127565 45 H 4.438825 8.683309 12.657645 7.046662 7.962890 46 H 4.892590 7.414995 10.127131 3.951845 5.979559 47 H 6.782688 10.838716 14.515738 8.504365 9.630519 48 H 7.110080 9.876011 12.391705 6.205776 8.090199 6 7 8 9 10 6 N 0.000000 7 N 5.072797 0.000000 8 N 6.940219 2.254099 0.000000 9 N 7.604353 10.639890 12.636758 0.000000 10 C 3.217739 2.972541 4.483152 10.352310 0.000000 11 C 2.491190 4.450862 5.924996 10.035684 1.560337 12 C 3.555379 2.423311 3.604870 10.380187 1.545644 13 C 4.660357 3.414766 4.374857 11.797665 1.533371 14 C 3.017786 5.374523 7.003102 10.081429 2.547822 15 C 1.296632 4.883448 6.480952 8.863269 2.551358 16 C 5.511301 4.288410 4.629071 12.897883 2.575567 17 C 5.487196 3.711991 4.708107 12.192219 2.545282 18 C 1.375665 5.969213 7.734297 6.862216 4.425935 19 C 6.841573 5.211321 5.172845 14.195854 3.864705 20 C 6.822385 4.735163 5.242014 13.547018 3.840311 21 C 6.031507 2.196793 1.321495 12.226847 3.589340 22 C 2.312736 6.456866 7.925812 7.773998 4.803509 23 C 7.385288 5.374216 5.438722 14.469245 4.330207 24 C 2.450213 6.675032 8.575218 5.392867 5.530123 25 C 6.382044 1.323146 1.351902 11.680801 4.115545 26 C 3.739035 7.857660 9.650188 4.830780 6.820963 27 C 2.823189 6.465204 8.545190 4.833850 5.580633 28 C 4.872161 8.708588 10.569440 3.508803 7.915597 29 C 4.207666 7.471166 9.567416 3.511695 6.871269 30 C 5.065346 8.540682 10.536421 2.591367 7.943108 31 C 6.460389 9.668750 11.670270 1.162167 9.259465 32 H 3.327431 4.964961 6.078413 10.930333 2.143536 33 H 2.933256 2.723847 4.167108 9.396824 2.156988 34 H 4.027906 3.299636 3.917585 11.056631 2.192821 35 H 2.780317 5.274875 7.146448 9.288864 2.819907 36 H 4.054357 5.497431 6.953281 11.040907 2.762344 37 H 3.255330 6.380587 7.964587 10.132116 3.498196 38 H 3.765672 1.930763 4.058492 9.666377 1.931964 39 H 5.256045 3.571028 4.960640 11.487493 2.702495 40 H 7.574481 6.041685 5.717788 15.035869 4.728089 41 H 7.565545 5.319020 5.838995 13.959542 4.710707 42 H 6.380462 3.225884 2.149958 12.836792 3.995459 43 H 3.356149 7.313538 8.666737 7.746666 5.822785 44 H 7.088923 2.102278 2.147719 11.841855 4.951011 45 H 4.102513 8.277212 9.913728 5.632716 7.117900 46 H 2.438703 5.715711 7.875892 5.656007 4.791441 47 H 5.840027 9.661656 11.448241 3.487802 8.898013 48 H 4.837742 7.602664 9.758302 3.493153 7.195287 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529497 3.898469 3.074129 0.000000 15 C 1.504035 2.895964 3.866446 2.483987 0.000000 16 C 3.161109 3.095452 1.394544 3.839246 4.483235 17 C 3.559975 3.641989 1.396117 3.617959 4.908804 18 C 3.670325 4.422054 5.896728 4.272904 2.218035 19 C 4.437992 4.399614 2.449868 4.856637 5.819668 20 C 4.734104 4.806554 2.440365 4.676210 6.160448 21 C 4.890740 2.532265 3.596653 6.104874 5.421447 22 C 3.911260 4.560586 6.181612 4.754336 2.436683 23 C 5.066586 5.087673 2.796963 5.185877 6.520402 24 C 4.932974 5.536311 7.029431 5.321532 3.579920 25 C 5.633358 3.472238 4.210599 6.555709 6.139630 26 C 6.163796 6.680079 8.326395 6.593961 4.726975 27 C 5.207235 5.773481 7.034716 5.363760 4.112838 28 C 7.352836 7.802230 9.426208 7.666521 5.972774 29 C 6.568496 7.038878 8.302590 6.633423 5.497893 30 C 7.532608 7.964487 9.421634 7.689357 6.300909 31 C 8.906688 9.284974 10.719489 8.994722 7.711610 32 H 1.094934 2.821453 2.624951 2.153531 2.108754 33 H 2.799007 1.093227 3.462237 4.138172 2.571656 34 H 2.758718 1.090160 2.832786 4.230012 3.102882 35 H 2.161141 4.167663 3.546118 1.090867 2.735199 36 H 2.170873 4.236716 2.702654 1.093063 3.439531 37 H 2.163939 4.698977 4.014405 1.093096 2.718685 38 H 3.217229 2.403590 2.737856 3.769076 3.739952 39 H 3.742956 3.874241 2.127765 3.615128 4.931723 40 H 5.151443 5.082651 3.426008 5.639104 6.461143 41 H 5.616618 5.716583 3.426120 5.377874 7.018629 42 H 5.077136 2.872911 3.899641 6.379137 5.602056 43 H 4.946339 5.438195 7.182981 5.796187 3.496994 44 H 6.482403 4.455074 5.010492 7.271747 6.979125 45 H 6.352352 6.865285 8.598274 6.900667 4.858527 46 H 4.548556 5.164757 6.182663 4.602079 3.699439 47 H 8.294705 8.709966 10.413197 8.642018 6.871815 48 H 7.030915 7.466399 8.549205 6.963454 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.630003 6.807180 0.000000 19 C 1.384363 2.782145 7.988790 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714439 4.289733 6.801745 4.473762 4.969030 22 C 6.646065 7.284093 1.372708 7.997424 8.548296 23 C 2.368036 2.386078 8.637659 1.386769 1.385813 24 C 7.901089 7.784277 1.469617 9.252404 9.152958 25 C 4.857988 4.332345 7.233966 5.526203 5.056876 26 C 9.115670 9.143700 2.510216 10.480818 10.508668 27 C 8.093066 7.557329 2.478433 9.395454 8.929852 28 C 10.307751 10.134309 3.778592 11.665634 11.512532 29 C 9.412025 8.723533 3.757901 10.697280 10.085675 30 C 10.446917 9.952363 4.270877 11.770314 11.326912 31 C 11.791063 11.168579 5.700056 13.099982 12.533397 32 H 2.737659 3.837118 4.307424 3.962271 4.801897 33 H 4.133947 4.488784 3.596647 5.466076 5.744832 34 H 2.891815 4.132056 4.747557 4.171614 5.127122 35 H 4.570469 3.837349 4.077919 5.591388 4.993591 36 H 3.384764 2.985137 5.338998 4.164532 3.833086 37 H 4.554596 4.616777 4.296723 5.514030 5.563910 38 H 4.020760 2.915577 4.908674 5.078331 4.234401 39 H 3.349589 1.084259 6.596229 3.866306 2.150506 40 H 2.152655 3.865446 8.640541 1.083350 3.409542 41 H 3.840761 2.165719 8.911891 3.398744 1.084071 42 H 3.636455 4.776061 7.073106 4.322428 5.333927 43 H 7.563848 8.323454 2.218187 8.904284 9.574162 44 H 5.746598 4.884023 7.942156 6.309451 5.514158 45 H 9.242910 9.538831 2.743591 10.610030 10.877457 46 H 7.324392 6.592441 2.662021 8.582373 7.954139 47 H 11.242287 11.166726 4.655877 12.608755 12.543521 48 H 9.749150 8.803114 4.626058 10.979845 10.132387 21 22 23 24 25 21 C 0.000000 22 C 6.856620 0.000000 23 C 5.027919 8.836935 0.000000 24 C 7.787401 2.539048 9.789187 0.000000 25 C 2.085868 7.650960 5.590527 7.917878 0.000000 26 C 8.848099 3.031420 11.092074 1.401956 9.051527 27 C 7.923626 3.772246 9.741358 1.401714 7.697001 28 C 9.877328 4.413750 12.193213 2.423510 9.866021 29 C 9.055651 4.954799 10.973652 2.423491 8.635117 30 C 9.976531 5.219106 12.145577 2.801503 9.681252 31 C 11.199301 6.624803 13.414719 4.230702 10.752641 32 H 4.928905 4.214642 4.827463 5.685282 6.023753 33 H 3.209968 3.808734 6.128322 4.610675 3.867729 34 H 2.647308 4.569337 5.117013 6.005615 4.132810 35 H 6.379165 4.855172 5.742095 4.875785 6.502386 36 H 6.126885 5.779573 4.328569 6.383516 6.555511 37 H 6.988797 4.638180 5.938277 5.353293 7.576502 38 H 3.680181 5.649357 5.132902 5.589720 3.148859 39 H 4.686688 7.264708 3.374555 7.403911 4.290607 40 H 4.977145 8.498066 2.161358 9.968088 6.266666 41 H 5.762182 9.422132 2.143135 9.827702 5.533404 42 H 1.081279 6.921045 5.115359 8.175746 3.145668 43 H 7.592585 1.080552 9.807620 2.948252 8.455354 44 H 3.131122 8.473471 6.180166 8.485006 1.081269 45 H 9.019534 2.736431 11.338948 2.163181 9.450066 46 H 7.300085 4.031004 8.831033 2.144392 6.966512 47 H 10.741952 5.077026 13.186275 3.407542 10.790473 48 H 9.367810 5.896310 11.124334 3.407547 8.717593 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131720 8.072742 7.510002 8.386002 33 H 5.703822 4.896862 6.796910 6.133197 6.987147 34 H 7.040973 6.451400 8.255442 7.757317 8.577447 35 H 6.207853 4.664888 7.145782 5.849081 6.997467 36 H 7.674458 6.346998 8.729947 7.584145 8.696131 37 H 6.505769 5.547747 7.602102 6.796659 7.734562 38 H 6.919728 5.225762 7.767021 6.298220 7.501583 39 H 8.792642 6.997607 9.675237 8.071270 9.359612 40 H 11.137689 10.219854 12.371584 11.549124 12.566165 41 H 11.208171 9.474959 12.139389 10.552935 11.846580 42 H 9.168359 8.474636 10.279028 9.663537 10.509772 43 H 2.925932 4.318184 4.261152 5.319275 5.301287 44 H 9.617376 8.113474 10.319556 8.928749 10.008045 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390828 1.084403 3.871878 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302532 3.269913 0.000000 34 H 9.937636 2.607885 1.781051 0.000000 35 H 8.238936 3.058901 4.231628 4.727258 0.000000 36 H 9.973942 2.502294 4.707787 4.531771 1.776984 37 H 9.043413 2.480501 4.849413 4.872997 1.774874 38 H 8.666319 4.031617 2.576000 3.457049 3.462730 39 H 10.507099 4.290951 4.522606 4.588528 3.514741 40 H 13.922609 4.492898 6.144049 4.650467 6.467527 41 H 12.990129 5.778982 6.599613 6.129384 5.550857 42 H 11.779470 4.885487 3.598456 2.547989 6.810836 43 H 6.636513 5.149127 4.649643 5.350349 5.912325 44 H 10.981502 6.956383 4.760066 5.184858 7.099869 45 H 4.581505 6.841121 5.911982 7.062828 6.674330 46 H 4.600254 5.557910 4.405735 5.942709 3.805777 47 H 2.671529 8.953387 7.688229 9.097374 8.165961 48 H 2.673887 8.037977 6.623080 8.282089 6.066564 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969682 4.804740 0.000000 39 H 3.118188 4.670095 2.432357 0.000000 40 H 4.977625 6.169018 6.054528 4.949560 0.000000 41 H 4.493126 6.262734 4.787557 2.503785 4.296846 42 H 6.390144 7.160934 4.508419 5.347930 4.604146 43 H 6.817050 5.601256 6.642720 8.325664 9.336511 44 H 7.238829 8.323603 3.674283 4.678555 7.084073 45 H 7.987602 6.718167 7.449221 9.299772 11.177815 46 H 5.511981 4.933220 4.312666 5.976709 9.459299 47 H 9.717382 8.516755 8.798560 10.733984 13.276863 48 H 7.828202 7.209794 6.383668 8.044730 11.889723 41 42 43 44 45 41 H 0.000000 42 H 6.216107 0.000000 43 H 10.467255 7.585173 0.000000 44 H 5.802065 4.162224 9.279735 0.000000 45 H 11.648122 9.216774 2.267007 10.098623 0.000000 46 H 8.453408 7.915364 4.784091 7.358543 4.293678 47 H 13.191750 11.096630 4.714174 11.250856 2.456485 48 H 10.495468 10.065977 6.340641 8.890940 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757727 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1733202971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 54. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2859 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 54. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1448 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000161 -0.000001036 -0.000000525 2 9 0.000000100 -0.000000889 -0.000000206 3 9 0.000000013 0.000000127 -0.000000293 4 8 -0.000000112 0.000000400 0.000000239 5 7 -0.000000347 -0.000000146 0.000001190 6 7 0.000000199 -0.000000212 -0.000000403 7 7 -0.000000238 -0.000000229 0.000000669 8 7 -0.000000445 -0.000001136 0.000001592 9 7 0.000000007 0.000001209 0.000000229 10 6 -0.000000122 -0.000000110 -0.000000140 11 6 0.000000036 -0.000000165 -0.000000643 12 6 -0.000000015 -0.000000592 0.000000375 13 6 -0.000000029 -0.000000009 0.000000121 14 6 0.000000117 0.000000426 -0.000000842 15 6 0.000000028 -0.000000207 -0.000000485 16 6 0.000000012 -0.000000313 -0.000000676 17 6 0.000000132 0.000000428 0.000000195 18 6 0.000000230 -0.000000120 -0.000000497 19 6 0.000000078 -0.000000363 -0.000000371 20 6 -0.000000036 0.000000505 -0.000000129 21 6 -0.000000169 -0.000000432 0.000001174 22 6 0.000000011 -0.000000754 -0.000000563 23 6 0.000000049 0.000000034 0.000000133 24 6 0.000000030 0.000000012 -0.000000407 25 6 0.000000161 0.000000401 0.000001713 26 6 -0.000000200 -0.000000189 -0.000000326 27 6 0.000000031 0.000000448 0.000000147 28 6 0.000000110 0.000000094 -0.000000183 29 6 -0.000000192 0.000000815 0.000000034 30 6 -0.000000053 0.000000627 0.000000010 31 6 -0.000000099 0.000000833 0.000000204 32 1 0.000000173 -0.000000528 -0.000000704 33 1 -0.000000006 -0.000000402 0.000000445 34 1 0.000000023 -0.000000800 0.000000202 35 1 0.000000072 0.000000608 -0.000000744 36 1 0.000000133 0.000000412 -0.000000964 37 1 0.000000206 0.000000194 -0.000001296 38 1 -0.000000063 0.000000509 0.000000464 39 1 -0.000000054 0.000000792 0.000000028 40 1 0.000000130 -0.000000692 -0.000000453 41 1 -0.000000048 0.000000890 -0.000000054 42 1 0.000000022 -0.000001043 0.000000761 43 1 0.000000136 -0.000001018 -0.000000477 44 1 -0.000000300 0.000000270 0.000001763 45 1 0.000000099 -0.000000557 -0.000000376 46 1 0.000000029 0.000000734 -0.000000012 47 1 0.000000053 -0.000000051 -0.000000151 48 1 -0.000000058 0.000001229 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001763 RMS 0.000000523 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 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= -2.96D-11 DEPred=-1.46D-11 R= 2.03D+00 Trust test= 2.03D+00 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-6.56506195D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390887D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 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 0.000044 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.378940D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726690 2.571944 2 9 0 -3.562992 -1.071734 1.753725 3 9 0 -7.004176 -1.083842 -1.411530 4 8 0 -0.860874 0.258451 -1.269390 5 7 0 -2.103465 2.031834 0.710602 6 7 0 1.541901 -1.033027 0.241346 7 7 0 -1.798980 2.729511 -0.403061 8 7 0 -3.482931 3.731102 0.711428 9 7 0 8.620923 0.986166 -1.665616 10 6 0 -1.547674 -0.221118 -0.144928 11 6 0 -0.889164 -1.576753 0.259138 12 6 0 -1.407289 0.798725 1.007994 13 6 0 -3.027263 -0.455952 -0.471874 14 6 0 -0.801474 -2.524454 -0.938164 15 6 0 0.471845 -1.400748 0.874605 16 6 0 -3.961825 -0.867184 0.477986 17 6 0 -3.505976 -0.269872 -1.770084 18 6 0 2.641018 -0.979568 1.066899 19 6 0 -5.299323 -1.084677 0.194688 20 6 0 -4.839748 -0.476107 -2.105848 21 6 0 -3.110451 2.639860 1.357026 22 6 0 2.392182 -1.322846 2.372490 23 6 0 -5.716747 -0.880306 -1.111879 24 6 0 3.933582 -0.568409 0.501215 25 6 0 -2.655884 3.736683 -0.357965 26 6 0 5.117459 -0.612708 1.250851 27 6 0 3.990435 -0.117257 -0.824693 28 6 0 6.322813 -0.213594 0.698907 29 6 0 5.191555 0.283472 -1.386936 30 6 0 6.367433 0.238909 -0.627071 31 6 0 7.609996 0.650974 -1.200528 32 1 0 -1.538705 -2.019637 1.021261 33 1 0 -0.345908 1.022483 1.144186 34 1 0 -1.815385 0.405586 1.939309 35 1 0 -0.137764 -2.106967 -1.696572 36 1 0 -1.789390 -2.680570 -1.379113 37 1 0 -0.406946 -3.493535 -0.621796 38 1 0 -1.036873 1.216822 -1.329791 39 1 0 -2.794827 0.038121 -2.528388 40 1 0 -5.988627 -1.401969 0.967884 41 1 0 -5.200495 -0.328859 -3.117476 42 1 0 -3.527729 2.261407 2.279965 43 1 0 3.074640 -1.355104 3.209630 44 1 0 -2.674848 4.499374 -1.124180 45 1 0 5.104028 -0.969943 2.275525 46 1 0 3.073673 -0.085977 -1.403052 47 1 0 7.234564 -0.252405 1.285438 48 1 0 5.227044 0.633147 -2.413334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429026 0.000000 3 F 8.732543 4.675545 0.000000 4 O 4.610879 4.267325 6.289843 0.000000 5 N 5.067323 3.584753 6.182868 2.934159 0.000000 6 N 2.560374 5.324351 8.704597 3.118263 4.785631 7 N 5.929252 4.713059 6.530906 2.781494 1.348967 8 N 7.147321 4.915285 6.331651 4.781018 2.188708 9 N 9.349954 12.820867 15.763667 9.517932 11.034143 10 C 3.857810 2.896539 5.667626 1.402176 2.473181 11 C 2.833110 3.104544 6.358260 2.388551 3.834090 12 C 3.665453 2.949879 6.381481 2.403528 1.446949 13 C 5.007364 2.370545 4.134372 2.416536 2.905294 14 C 3.915887 4.121000 6.385370 2.803177 5.017307 15 C 1.749067 4.142586 7.824176 3.020893 4.294384 16 C 5.218509 1.352190 3.587912 3.733132 3.451364 17 C 6.245470 3.614341 3.609503 2.743426 3.663153 18 C 2.536987 6.242593 9.959079 4.387959 5.630773 19 C 6.522258 2.333582 2.342320 4.862854 4.493586 20 C 7.387962 4.108671 2.352906 4.131668 4.659336 21 C 5.947320 3.760066 6.057388 4.198782 1.342230 22 C 1.712244 5.992498 10.132496 5.132852 5.850349 23 C 7.481952 3.589845 1.337420 4.990098 4.985760 24 C 3.978312 7.617135 11.115701 5.177407 6.576552 25 C 7.068697 5.329442 6.576861 4.018813 2.086508 26 C 4.705983 8.707113 12.419511 6.546067 7.708904 27 C 4.969022 8.038254 11.052608 4.886114 6.641637 28 C 6.079707 9.978888 13.521092 7.463403 8.720335 29 C 6.287104 9.399066 12.272164 6.053622 7.789336 30 C 6.764803 10.295597 13.459754 7.256815 8.761282 31 C 8.190138 11.684648 14.718292 8.480238 9.995524 32 H 2.772008 2.352183 6.055209 3.300943 4.102424 33 H 3.282708 3.886761 7.436452 2.583464 2.072628 34 H 3.387927 2.295876 6.353745 3.350894 2.058493 35 H 4.374441 4.970759 6.948068 2.510094 5.175726 36 H 4.787460 3.943183 5.453859 3.084157 5.164523 37 H 3.825932 4.633449 7.067796 3.834427 5.931539 38 H 5.200570 4.596393 6.395970 0.976267 2.442348 39 H 6.451717 4.489805 4.497199 2.318145 3.865738 40 H 6.925036 2.571051 2.606560 5.835773 5.191501 41 H 8.343607 5.192482 2.594902 4.753174 5.460645 42 H 5.848567 3.374610 6.074826 4.870510 2.131697 43 H 2.448292 6.801332 11.091043 6.176848 6.673025 44 H 8.005501 6.333118 7.070923 4.614869 3.127565 45 H 4.438825 8.683311 12.657644 7.046661 7.962889 46 H 4.892590 7.415004 10.127134 3.951854 5.979583 47 H 6.782687 10.838718 14.515737 8.504365 9.630522 48 H 7.110080 9.876019 12.391707 6.205783 8.090220 6 7 8 9 10 6 N 0.000000 7 N 5.072813 0.000000 8 N 6.940233 2.254099 0.000000 9 N 7.604354 10.639909 12.636783 0.000000 10 C 3.217744 2.972540 4.483147 10.352313 0.000000 11 C 2.491190 4.450863 5.924991 10.035685 1.560337 12 C 3.555388 2.423311 3.604869 10.380191 1.545644 13 C 4.660360 3.414761 4.374844 11.797667 1.533370 14 C 3.017782 5.374524 7.003096 10.081429 2.547822 15 C 1.296632 4.883453 6.480954 8.863269 2.551359 16 C 5.511306 4.288398 4.629046 12.897886 2.575567 17 C 5.487196 3.711992 4.708102 12.192219 2.545281 18 C 1.375665 5.969223 7.734308 6.862216 4.425936 19 C 6.841577 5.211308 5.172816 14.195857 3.864704 20 C 6.822384 4.735160 5.242004 13.547018 3.840310 21 C 6.031519 2.196794 1.321494 12.226864 3.589336 22 C 2.312736 6.456866 7.925811 7.773998 4.803505 23 C 7.385289 5.374207 5.438700 14.469247 4.330206 24 C 2.450213 6.675047 8.575235 5.392867 5.530125 25 C 6.382061 1.323146 1.351902 11.680825 4.115544 26 C 3.739035 7.857670 9.650200 4.830780 6.820963 27 C 2.823189 6.465229 8.545218 4.833850 5.580638 28 C 4.872162 8.708600 10.569456 3.508803 7.915598 29 C 4.207666 7.471191 9.567445 3.511695 6.871274 30 C 5.065346 8.540701 10.536445 2.591367 7.943111 31 C 6.460390 9.668769 11.670295 1.162168 9.259468 32 H 3.327431 4.964962 6.078406 10.930333 2.143536 33 H 2.933269 2.723845 4.167110 9.396827 2.156988 34 H 4.027909 3.299636 3.917584 11.056630 2.192822 35 H 2.780314 5.274876 7.146443 9.288865 2.819906 36 H 4.054354 5.497431 6.953271 11.040908 2.762344 37 H 3.255322 6.380588 7.964581 10.132112 3.498197 38 H 3.765682 1.930767 4.058495 9.666385 1.931965 39 H 5.256043 3.571037 4.960646 11.487493 2.702495 40 H 7.574485 6.041669 5.717753 15.035872 4.728089 41 H 7.565543 5.319020 5.838991 13.959541 4.710706 42 H 6.380470 3.225883 2.149958 12.836805 3.995453 43 H 3.356148 7.313535 8.666732 7.746665 5.822780 44 H 7.088942 2.102278 2.147719 11.841885 4.951010 45 H 4.102513 8.277216 9.913733 5.632717 7.117898 46 H 2.438703 5.715741 7.875924 5.656007 4.791449 47 H 5.840027 9.661664 11.448254 3.487802 8.898013 48 H 4.837742 7.602694 9.758337 3.493153 7.195293 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074128 0.000000 15 C 1.504035 2.895966 3.866446 2.483986 0.000000 16 C 3.161112 3.095450 1.394543 3.839250 4.483238 17 C 3.559971 3.641992 1.396117 3.617950 4.908800 18 C 3.670325 4.422057 5.896728 4.272904 2.218035 19 C 4.437994 4.399613 2.449868 4.856640 5.819670 20 C 4.734100 4.806556 2.440365 4.676202 6.160445 21 C 4.890737 2.532265 3.596644 6.104868 5.421447 22 C 3.911260 4.560580 6.181610 4.754339 2.436683 23 C 5.066585 5.087674 2.796963 5.185875 6.520402 24 C 4.932974 5.536315 7.029432 5.321530 3.579921 25 C 5.633358 3.472237 4.210592 6.555708 6.139635 26 C 6.163796 6.680079 8.326395 6.593962 4.726975 27 C 5.207235 5.773491 7.034720 5.363755 4.112838 28 C 7.352837 7.802231 9.426208 7.666522 5.972774 29 C 6.568496 7.038886 8.302594 6.633419 5.497893 30 C 7.532608 7.964492 9.421636 7.689355 6.300909 31 C 8.906688 9.284979 10.719491 8.994721 7.711610 32 H 1.094934 2.821455 2.624951 2.153531 2.108754 33 H 2.799012 1.093227 3.462237 4.138175 2.571662 34 H 2.758719 1.090160 2.832790 4.230012 3.102879 35 H 2.161141 4.167663 3.546116 1.090867 2.735199 36 H 2.170873 4.236717 2.702654 1.093063 3.439531 37 H 2.163939 4.698978 4.014405 1.093096 2.718685 38 H 3.217230 2.403591 2.737854 3.769075 3.739954 39 H 3.742950 3.874245 2.127765 3.615115 4.931719 40 H 5.151447 5.082649 3.426008 5.639109 6.461146 41 H 5.616613 5.716586 3.426120 5.377864 7.018625 42 H 5.077129 2.872910 3.899631 6.379128 5.602053 43 H 4.946339 5.438186 7.182977 5.796192 3.496994 44 H 6.482404 4.455074 5.010485 7.271747 6.979130 45 H 6.352352 6.865280 8.598272 6.900671 4.858528 46 H 4.548556 5.164771 6.182669 4.602071 3.699439 47 H 8.294705 8.709964 10.413197 8.642021 6.871815 48 H 7.030915 7.466410 8.549210 6.963448 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630006 6.807178 0.000000 19 C 1.384363 2.782145 7.988792 0.000000 20 C 2.756790 1.390762 8.141355 2.423641 0.000000 21 C 3.714419 4.289732 6.801752 4.473742 4.969026 22 C 6.646064 7.284089 1.372708 7.997424 8.548292 23 C 2.368036 2.386078 8.637659 1.386769 1.385813 24 C 7.901092 7.784276 1.469617 9.252406 9.152957 25 C 4.857971 4.332345 7.233977 5.526183 5.056873 26 C 9.115671 9.143698 2.510216 10.480819 10.508666 27 C 8.093071 7.557330 2.478433 9.395458 8.929853 28 C 10.307753 10.134307 3.778591 11.665636 11.512530 29 C 9.412030 8.723534 3.757901 10.697284 10.085675 30 C 10.446921 9.952363 4.270877 11.770316 11.326912 31 C 11.791066 11.168580 5.700056 13.099985 12.533397 32 H 2.737664 3.837114 4.307425 3.962275 4.801894 33 H 4.133947 4.488784 3.596653 5.466076 5.744832 34 H 2.891818 4.132063 4.747555 4.171619 5.127130 35 H 4.570470 3.837339 4.077920 5.591389 4.993582 36 H 3.384768 2.985128 5.338998 4.164535 3.833077 37 H 4.554602 4.616769 4.296720 5.514036 5.563903 38 H 4.020755 2.915576 4.908679 5.078327 4.234399 39 H 3.349589 1.084259 6.596225 3.866306 2.150506 40 H 2.152655 3.865446 8.640544 1.083350 3.409542 41 H 3.840761 2.165719 8.911887 3.398744 1.084071 42 H 3.636433 4.776059 7.073109 4.322406 5.333923 43 H 7.563847 8.323448 2.218187 8.904283 9.574157 44 H 5.746581 4.884022 7.942170 6.309430 5.514153 45 H 9.242910 9.538827 2.743590 10.610031 10.877453 46 H 7.324398 6.592443 2.662020 8.582379 7.954141 47 H 11.242288 11.166724 4.655877 12.608756 12.543519 48 H 9.749156 8.803116 4.626057 10.979850 10.132389 21 22 23 24 25 21 C 0.000000 22 C 6.856616 0.000000 23 C 5.027906 8.836933 0.000000 24 C 7.787414 2.539048 9.789188 0.000000 25 C 2.085868 7.650960 5.590514 7.917896 0.000000 26 C 8.848106 3.031419 11.092074 1.401956 9.051538 27 C 7.923647 3.772246 9.741360 1.401714 7.697029 28 C 9.877338 4.413749 12.193213 2.423510 9.866036 29 C 9.055672 4.954799 10.973654 2.423491 8.635146 30 C 9.976547 5.219106 12.145578 2.801503 9.681275 31 C 11.199319 6.624802 13.414721 4.230702 10.752665 32 H 4.928899 4.214642 4.827463 5.685282 6.023751 33 H 3.209970 3.808732 6.128323 4.610682 3.867729 34 H 2.647307 4.569326 5.117020 6.005614 4.132810 35 H 6.379161 4.855176 5.742091 4.875785 6.502387 36 H 6.126878 5.779575 4.328567 6.383516 6.555508 37 H 6.988792 4.638185 5.938276 5.353289 7.576502 38 H 3.680183 5.649355 5.132898 5.589728 3.148864 39 H 4.686695 7.264702 3.374555 7.403908 4.290618 40 H 4.977119 8.498067 2.161357 9.968091 6.266642 41 H 5.762182 9.422127 2.143135 9.827699 5.533405 42 H 1.081279 6.921038 5.115346 8.175755 3.145668 43 H 7.592578 1.080552 9.807617 2.948251 8.455349 44 H 3.131122 8.473473 6.180150 8.485027 1.081269 45 H 9.019534 2.736431 11.338946 2.163181 9.450071 46 H 7.300110 4.031004 8.831037 2.144392 6.966546 47 H 10.741958 5.077026 13.186274 3.407542 10.790484 48 H 9.367836 5.896310 11.124337 3.407547 8.717628 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131719 8.072742 7.510001 8.386002 33 H 5.703824 4.896874 6.796912 6.133206 6.987152 34 H 7.040967 6.451404 8.255438 7.757321 8.577447 35 H 6.207856 4.664884 7.145785 5.849078 6.997467 36 H 7.674460 6.346994 8.729948 7.584142 8.696131 37 H 6.505768 5.547737 7.602101 6.796649 7.734557 38 H 6.919732 5.225775 7.767026 6.298232 7.501592 39 H 8.792638 6.997607 9.675234 8.071271 9.359611 40 H 11.137690 10.219858 12.371587 11.549129 12.566168 41 H 11.208167 9.474958 12.139386 10.552935 11.846579 42 H 9.168363 8.474652 10.279034 9.663555 10.509785 43 H 2.925932 4.318184 4.261151 5.319275 5.301287 44 H 9.617391 8.113506 10.319575 8.928784 10.008073 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302537 3.269919 0.000000 34 H 9.937635 2.607886 1.781051 0.000000 35 H 8.238936 3.058901 4.231629 4.727257 0.000000 36 H 9.973943 2.502293 4.707790 4.531773 1.776983 37 H 9.043409 2.480501 4.849416 4.872997 1.774873 38 H 8.666328 4.031618 2.575997 3.457050 3.462729 39 H 10.507099 4.290946 4.522607 4.588535 3.514726 40 H 13.922612 4.492903 6.144048 4.650471 6.467530 41 H 12.990128 5.778978 6.599614 6.129393 5.550845 42 H 11.779483 4.885477 3.598459 2.547987 6.810829 43 H 6.636513 5.149127 4.649638 5.350335 5.912331 44 H 10.981531 6.956382 4.760065 5.184857 7.099871 45 H 4.581505 6.841121 5.911979 7.062818 6.674336 46 H 4.600254 5.557909 4.405751 5.942718 3.805769 47 H 2.671529 8.953387 7.688228 9.097366 8.165966 48 H 2.673887 8.037976 6.623091 8.282095 6.066559 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969682 4.804740 0.000000 39 H 3.118175 4.670082 2.432359 0.000000 40 H 4.977631 6.169027 6.054522 4.949560 0.000000 41 H 4.493115 6.262723 4.787556 2.503785 4.296846 42 H 6.390133 7.160925 4.508420 5.347934 4.604118 43 H 6.817053 5.601263 6.642717 8.325657 9.336511 44 H 7.238827 8.323603 3.674288 4.678565 7.084047 45 H 7.987606 6.718171 7.449222 9.299768 11.177816 46 H 5.511975 4.933206 4.312684 5.976711 9.459305 47 H 9.717385 8.516756 8.798563 10.733981 13.276864 48 H 7.828198 7.209783 6.383683 8.044732 11.889728 41 42 43 44 45 41 H 0.000000 42 H 6.216107 0.000000 43 H 10.467249 7.585163 0.000000 44 H 5.802065 4.162224 9.279733 0.000000 45 H 11.648118 9.216771 2.267007 10.098631 0.000000 46 H 8.453407 7.915385 4.784090 7.358581 4.293677 47 H 13.191747 11.096633 4.714174 11.250872 2.456485 48 H 10.495468 10.065999 6.340640 8.890981 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757733 0.0628112 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735969300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2256. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1619 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3001. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3153 597. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000072 -0.000000806 -0.000000664 2 9 0.000000111 -0.000000885 -0.000000272 3 9 0.000000033 0.000000136 -0.000000252 4 8 0.000000061 0.000000427 0.000000084 5 7 -0.000000231 -0.000000655 0.000000884 6 7 0.000000044 0.000000221 -0.000000349 7 7 0.000000180 0.000000395 0.000001341 8 7 0.000000198 -0.000000134 0.000001839 9 7 -0.000000057 0.000001139 0.000000267 10 6 0.000000042 -0.000000022 0.000000036 11 6 0.000000068 -0.000000133 -0.000000554 12 6 0.000000015 -0.000000510 0.000000341 13 6 -0.000000012 -0.000000023 -0.000000104 14 6 0.000000140 0.000000249 -0.000000966 15 6 0.000000136 -0.000000456 -0.000000489 16 6 -0.000000019 -0.000000454 -0.000000220 17 6 -0.000000049 0.000000485 -0.000000048 18 6 -0.000000045 -0.000000319 -0.000000457 19 6 0.000000090 -0.000000381 -0.000000247 20 6 -0.000000064 0.000000513 -0.000000051 21 6 -0.000000210 -0.000000764 0.000000881 22 6 0.000000172 -0.000000852 -0.000000421 23 6 0.000000053 0.000000090 -0.000000293 24 6 0.000000054 0.000000095 -0.000000216 25 6 -0.000000822 -0.000000364 0.000001103 26 6 0.000000163 -0.000000198 -0.000000255 27 6 -0.000000010 0.000000600 -0.000000159 28 6 0.000000006 0.000000145 -0.000000190 29 6 0.000000079 0.000000825 0.000000144 30 6 0.000000074 0.000000658 -0.000000054 31 6 -0.000000341 0.000000815 0.000000273 32 1 0.000000106 -0.000000450 -0.000000687 33 1 -0.000000062 -0.000000485 0.000000437 34 1 -0.000000002 -0.000000891 0.000000224 35 1 0.000000093 0.000000638 -0.000000763 36 1 0.000000151 0.000000424 -0.000000945 37 1 0.000000173 0.000000215 -0.000001276 38 1 -0.000000110 0.000000403 0.000000570 39 1 -0.000000053 0.000000802 0.000000120 40 1 0.000000088 -0.000000733 -0.000000389 41 1 -0.000000035 0.000000882 0.000000004 42 1 -0.000000115 -0.000001071 0.000000964 43 1 0.000000140 -0.000001065 -0.000000536 44 1 -0.000000261 0.000000284 0.000001807 45 1 0.000000089 -0.000000601 -0.000000431 46 1 -0.000000028 0.000000695 -0.000000051 47 1 -0.000000001 -0.000000091 -0.000000185 48 1 -0.000000104 0.000001209 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001839 RMS 0.000000520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000055 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= 4.87D-11 DEPred=-9.38D-12 R=-5.19D+00 Trust test=-5.19D+00 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-7.47026659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390893D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 -0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00511 D104 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13048 D112 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14036 0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00106 -0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.377236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740237 -1.726718 2.571937 2 9 0 -3.562984 -1.071736 1.753729 3 9 0 -7.004190 -1.083830 -1.411501 4 8 0 -0.860877 0.258429 -1.269407 5 7 0 -2.103444 2.031831 0.710583 6 7 0 1.541894 -1.033028 0.241346 7 7 0 -1.798958 2.729499 -0.403087 8 7 0 -3.482881 3.731123 0.711415 9 7 0 8.620908 0.986211 -1.665593 10 6 0 -1.547674 -0.221130 -0.144938 11 6 0 -0.889168 -1.576766 0.259134 12 6 0 -1.407279 0.798717 1.007978 13 6 0 -3.027267 -0.455959 -0.471874 14 6 0 -0.801481 -2.524472 -0.938165 15 6 0 0.471840 -1.400762 0.874601 16 6 0 -3.961824 -0.867186 0.477993 17 6 0 -3.505988 -0.269877 -1.770081 18 6 0 2.641011 -0.979575 1.066899 19 6 0 -5.299324 -1.084672 0.194704 20 6 0 -4.839764 -0.476106 -2.105836 21 6 0 -3.110413 2.639878 1.357014 22 6 0 2.392178 -1.322870 2.372486 23 6 0 -5.716757 -0.880300 -1.111860 24 6 0 3.933574 -0.568405 0.501219 25 6 0 -2.655851 3.736681 -0.357990 26 6 0 5.117452 -0.612717 1.250852 27 6 0 3.990424 -0.117230 -0.824681 28 6 0 6.322805 -0.213591 0.698913 29 6 0 5.191542 0.283511 -1.386919 30 6 0 6.367421 0.238935 -0.627058 31 6 0 7.609982 0.651011 -1.200510 32 1 0 -1.538711 -2.019645 1.021258 33 1 0 -0.345896 1.022467 1.144168 34 1 0 -1.815376 0.405585 1.939295 35 1 0 -0.137765 -2.106991 -1.696572 36 1 0 -1.789396 -2.680583 -1.379117 37 1 0 -0.406960 -3.493554 -0.621791 38 1 0 -1.036870 1.216800 -1.329809 39 1 0 -2.794842 0.038113 -2.528390 40 1 0 -5.988626 -1.401961 0.967905 41 1 0 -5.200517 -0.328856 -3.117461 42 1 0 -3.527686 2.261437 2.279960 43 1 0 3.074636 -1.355135 3.209625 44 1 0 -2.674811 4.499368 -1.124210 45 1 0 5.104024 -0.969973 2.275518 46 1 0 3.073660 -0.085941 -1.403037 47 1 0 7.234557 -0.252413 1.285440 48 1 0 5.227029 0.633203 -2.413312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429015 0.000000 3 F 8.732539 4.675545 0.000000 4 O 4.610889 4.267326 6.289844 0.000000 5 N 5.067332 3.584765 6.182871 2.934159 0.000000 6 N 2.560374 5.324338 8.704598 3.118260 4.785606 7 N 5.929262 4.713070 6.530912 2.781492 1.348967 8 N 7.147329 4.915312 6.331679 4.781022 2.188708 9 N 9.349953 12.820848 15.763671 9.517924 11.034095 10 C 3.857816 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104539 6.358262 2.388550 3.834089 12 C 3.665462 2.949882 6.381479 2.403528 1.446949 13 C 5.007365 2.370545 4.134372 2.416537 2.905298 14 C 3.915881 4.120999 6.385381 2.803174 5.017308 15 C 1.749067 4.142575 7.824176 3.020897 4.294378 16 C 5.218503 1.352190 3.587912 3.733133 3.451373 17 C 6.245473 3.614341 3.609503 2.743427 3.663152 18 C 2.536987 6.242578 9.959078 4.387961 5.630753 19 C 6.522251 2.333582 2.342320 4.862855 4.493593 20 C 7.387963 4.108672 2.352906 4.131670 4.659336 21 C 5.947328 3.760091 6.057406 4.198786 1.342230 22 C 1.712244 5.992485 10.132493 5.132860 5.850346 23 C 7.481949 3.589845 1.337420 4.990099 4.985763 24 C 3.978311 7.617119 11.115702 5.177406 6.576522 25 C 7.068707 5.329458 6.576873 4.018812 2.086508 26 C 4.705983 8.707098 12.419512 6.546069 7.708882 27 C 4.969022 8.038236 11.052610 4.886105 6.641590 28 C 6.079707 9.978871 13.521093 7.463402 8.720306 29 C 6.287104 9.399047 12.272168 6.053612 7.789285 30 C 6.764803 10.295579 13.459756 7.256810 8.761239 31 C 8.190137 11.684629 14.718295 8.480231 9.995478 32 H 2.772006 2.352175 6.055206 3.300942 4.102426 33 H 3.282716 3.886760 7.436451 2.583467 2.072628 34 H 3.387936 2.295876 6.353737 3.350894 2.058493 35 H 4.374433 4.970759 6.948086 2.510094 5.175726 36 H 4.787455 3.943187 5.453874 3.084149 5.164525 37 H 3.825921 4.633442 7.067804 3.834426 5.931540 38 H 5.200580 4.596396 6.395974 0.976267 2.442346 39 H 6.451725 4.489805 4.497199 2.318146 3.865733 40 H 6.925026 2.571052 2.606559 5.835774 5.191511 41 H 8.343610 5.192482 2.594902 4.753176 5.460643 42 H 5.848573 3.374642 6.074848 4.870516 2.131697 43 H 2.448293 6.801319 11.091039 6.176859 6.673025 44 H 8.005511 6.333134 7.070938 4.614868 3.127565 45 H 4.438825 8.683297 12.657643 7.046667 7.962880 46 H 4.892590 7.414985 10.127137 3.951839 5.979528 47 H 6.782687 10.838703 14.515738 8.504367 9.630498 48 H 7.110079 9.875999 12.391712 6.205769 8.090161 6 7 8 9 10 6 N 0.000000 7 N 5.072790 0.000000 8 N 6.940206 2.254099 0.000000 9 N 7.604353 10.639858 12.636710 0.000000 10 C 3.217736 2.972540 4.483154 10.352301 0.000000 11 C 2.491190 4.450862 5.924997 10.035685 1.560337 12 C 3.555367 2.423311 3.604869 10.380157 1.545644 13 C 4.660356 3.414765 4.374862 11.797661 1.533371 14 C 3.017790 5.374522 7.003106 10.081441 2.547823 15 C 1.296632 4.883448 6.480949 8.863269 2.551358 16 C 5.511298 4.288407 4.629073 12.897875 2.575567 17 C 5.487199 3.711991 4.708116 12.192222 2.545282 18 C 1.375665 5.969206 7.734282 6.862215 4.425932 19 C 6.841572 5.211317 5.172847 14.195849 3.864704 20 C 6.822388 4.735162 5.242023 13.547024 3.840311 21 C 6.031493 2.196793 1.321494 12.226801 3.589342 22 C 2.312736 6.456866 7.925801 7.773997 4.803508 23 C 7.385290 5.374212 5.438727 14.469247 4.330207 24 C 2.450213 6.675018 8.575193 5.392866 5.530118 25 C 6.382036 1.323146 1.351902 11.680762 4.115546 26 C 3.739035 7.857650 9.650165 4.830779 6.820959 27 C 2.823189 6.465180 8.545156 4.833850 5.580625 28 C 4.872161 8.708572 10.569410 3.508802 7.915592 29 C 4.207666 7.471136 9.567375 3.511694 6.871260 30 C 5.065346 8.540657 10.536382 2.591367 7.943100 31 C 6.460389 9.668720 11.670226 1.162168 9.259456 32 H 3.327431 4.964962 6.078415 10.930334 2.143536 33 H 2.933239 2.723848 4.167106 9.396789 2.156988 34 H 4.027890 3.299636 3.917585 11.056599 2.192821 35 H 2.780320 5.274875 7.146452 9.288876 2.819908 36 H 4.054360 5.497428 6.953287 11.040919 2.762343 37 H 3.255338 6.380586 7.964590 10.132138 3.498196 38 H 3.765671 1.930764 4.058496 9.666364 1.931964 39 H 5.256050 3.571031 4.960651 11.487501 2.702495 40 H 7.574478 6.041680 5.717788 15.035862 4.728089 41 H 7.565550 5.319019 5.839006 13.959553 4.710707 42 H 6.380446 3.225883 2.149958 12.836742 3.995462 43 H 3.356149 7.313538 8.666724 7.746663 5.822784 44 H 7.088917 2.102278 2.147719 11.841817 4.951012 45 H 4.102512 8.277209 9.913712 5.632716 7.117898 46 H 2.438704 5.715681 7.875857 5.656006 4.791432 47 H 5.840026 9.661642 11.448212 3.487801 8.898008 48 H 4.837743 7.602628 9.758256 3.493153 7.195277 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522310 2.527556 0.000000 14 C 1.529497 3.898468 3.074134 0.000000 15 C 1.504035 2.895960 3.866445 2.483987 0.000000 16 C 3.161110 3.095451 1.394543 3.839254 4.483233 17 C 3.559974 3.641989 1.396117 3.617962 4.908805 18 C 3.670325 4.422041 5.896726 4.272907 2.218035 19 C 4.437993 4.399613 2.449868 4.856647 5.819666 20 C 4.734104 4.806554 2.440365 4.676215 6.160449 21 C 4.890742 2.532265 3.596659 6.104877 5.421442 22 C 3.911260 4.560579 6.181610 4.754336 2.436683 23 C 5.066587 5.087673 2.796963 5.185886 6.520402 24 C 4.932974 5.536292 7.029428 5.321538 3.579921 25 C 5.633358 3.472238 4.210600 6.555710 6.139630 26 C 6.163796 6.680063 8.326392 6.593965 4.726975 27 C 5.207237 5.773455 7.034713 5.363771 4.112839 28 C 7.352837 7.802210 9.426205 7.666528 5.972774 29 C 6.568497 7.038850 8.302587 6.633436 5.497893 30 C 7.532609 7.964462 9.421631 7.689367 6.300909 31 C 8.906688 9.284946 10.719485 8.994733 7.711610 32 H 1.094934 2.821456 2.624948 2.153531 2.108753 33 H 2.799007 1.093227 3.462237 4.138169 2.571652 34 H 2.758717 1.090160 2.832786 4.230011 3.102873 35 H 2.161141 4.167661 3.546126 1.090867 2.735198 36 H 2.170873 4.236717 2.702659 1.093063 3.439531 37 H 2.163939 4.698976 4.014408 1.093096 2.718687 38 H 3.217229 2.403590 2.737856 3.769073 3.739954 39 H 3.742955 3.874242 2.127765 3.615128 4.931726 40 H 5.151445 5.082650 3.426008 5.639114 6.461140 41 H 5.616618 5.716583 3.426120 5.377879 7.018631 42 H 5.077137 2.872911 3.899648 6.379142 5.602049 43 H 4.946339 5.438188 7.182978 5.796188 3.496994 44 H 6.482404 4.455074 5.010493 7.271748 6.979125 45 H 6.352351 6.865274 8.598272 6.900668 4.858526 46 H 4.548558 5.164729 6.182660 4.602093 3.699440 47 H 8.294705 8.709947 10.413194 8.642024 6.871814 48 H 7.030917 7.466368 8.549202 6.963469 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629998 6.807182 0.000000 19 C 1.384363 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141359 2.423641 0.000000 21 C 3.714441 4.289741 6.801727 4.473765 4.969038 22 C 6.646058 7.284094 1.372708 7.997417 8.548295 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901083 7.784279 1.469617 9.252400 9.152962 25 C 4.857986 4.332348 7.233957 5.526199 5.056878 26 C 9.115663 9.143703 2.510216 10.480812 10.508671 27 C 8.093061 7.557332 2.478433 9.395452 8.929858 28 C 10.307744 10.134312 3.778591 11.665629 11.512536 29 C 9.412019 8.723536 3.757901 10.697277 10.085681 30 C 10.446911 9.952367 4.270877 11.770309 11.326918 31 C 11.791055 11.168583 5.700055 13.099978 12.533403 32 H 2.737658 3.837113 4.307424 3.962269 4.801893 33 H 4.133946 4.488784 3.596631 5.466075 5.744832 34 H 2.891814 4.132057 4.747540 4.171614 5.127123 35 H 4.570478 3.837358 4.077921 5.591400 4.993603 36 H 3.384776 2.985138 5.339001 4.164546 3.833091 37 H 4.554601 4.616779 4.296730 5.514038 5.563914 38 H 4.020759 2.915578 4.908674 5.078330 4.234401 39 H 3.349589 1.084259 6.596233 3.866306 2.150506 40 H 2.152655 3.865446 8.640535 1.083350 3.409542 41 H 3.840761 2.165719 8.911895 3.398744 1.084071 42 H 3.636461 4.776071 7.073083 4.322435 5.333938 43 H 7.563840 8.323453 2.218187 8.904275 9.574160 44 H 5.746595 4.884025 7.942150 6.309447 5.514159 45 H 9.242904 9.538833 2.743590 10.610024 10.877458 46 H 7.324387 6.592444 2.662021 8.582372 7.954145 47 H 11.242280 11.166729 4.655877 12.608749 12.543525 48 H 9.749144 8.803118 4.626057 10.979843 10.132395 21 22 23 24 25 21 C 0.000000 22 C 6.856607 0.000000 23 C 5.027924 8.836931 0.000000 24 C 7.787376 2.539047 9.789187 0.000000 25 C 2.085868 7.650957 5.590526 7.917861 0.000000 26 C 8.848074 3.031419 11.092074 1.401956 9.051513 27 C 7.923592 3.772246 9.741360 1.401714 7.696973 28 C 9.877297 4.413749 12.193213 2.423510 9.866000 29 C 9.055611 4.954799 10.973655 2.423491 8.635083 30 C 9.976493 5.219105 12.145579 2.801503 9.681222 31 C 11.199259 6.624801 13.414721 4.230701 10.752606 32 H 4.928907 4.214641 4.827459 5.685283 6.023754 33 H 3.209966 3.808729 6.128322 4.610652 3.867730 34 H 2.647308 4.569324 5.117013 6.005593 4.132810 35 H 6.379168 4.855172 5.742108 4.875791 6.502389 36 H 6.126892 5.779574 4.328580 6.383522 6.555511 37 H 6.988800 4.638183 5.938284 5.353306 7.576504 38 H 3.680184 5.649361 5.132901 5.589716 3.148862 39 H 4.686697 7.264712 3.374555 7.403917 4.290613 40 H 4.977145 8.498057 2.161357 9.968082 6.266660 41 H 5.762191 9.422133 2.143135 9.827708 5.533407 42 H 1.081279 6.921026 5.115368 8.175716 3.145668 43 H 7.592571 1.080552 9.807614 2.948251 8.455351 44 H 3.131122 8.473471 6.180163 8.484992 1.081269 45 H 9.019515 2.736431 11.338945 2.163181 9.450060 46 H 7.300050 4.031004 8.831037 2.144392 6.966481 47 H 10.741921 5.077025 13.186274 3.407542 10.790454 48 H 9.367766 5.896309 11.124339 3.407547 8.717552 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807104 6.131721 8.072742 7.510003 8.386003 33 H 5.703804 4.896829 6.796886 6.133162 6.987116 34 H 7.040952 6.451373 8.255418 7.757287 8.577419 35 H 6.207856 4.664900 7.145788 5.849094 6.997477 36 H 7.674462 6.347007 8.729952 7.584156 8.696140 37 H 6.505777 5.547766 7.602115 6.796680 7.734581 38 H 6.919727 5.225750 7.767016 6.298206 7.501573 39 H 8.792648 6.997613 9.675243 8.071277 9.359619 40 H 11.137681 10.219849 12.371577 11.549120 12.566159 41 H 11.208177 9.474968 12.139397 10.552946 11.846590 42 H 9.168328 8.474599 10.278991 9.663495 10.509730 43 H 2.925931 4.318183 4.261150 5.319274 5.301286 44 H 9.617365 8.113448 10.319538 8.928717 10.008017 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302499 3.269917 0.000000 34 H 9.937605 2.607887 1.781051 0.000000 35 H 8.238947 3.058901 4.231622 4.727256 0.000000 36 H 9.973953 2.502295 4.707785 4.531773 1.776983 37 H 9.043433 2.480500 4.849411 4.872996 1.774874 38 H 8.666307 4.031617 2.575999 3.457049 3.462729 39 H 10.507106 4.290947 4.522607 4.588529 3.514747 40 H 13.922602 4.492897 6.144048 4.650466 6.467540 41 H 12.990140 5.778977 6.599614 6.129385 5.550869 42 H 11.779423 4.885490 3.598453 2.547989 6.810840 43 H 6.636511 5.149126 4.649639 5.350336 5.912325 44 H 10.981468 6.956384 4.760066 5.184858 7.099872 45 H 4.581505 6.841119 5.911971 7.062812 6.674330 46 H 4.600254 5.557912 4.405699 5.942681 3.805793 47 H 2.671529 8.953387 7.688208 9.097350 8.165966 48 H 2.673887 8.037979 6.623041 8.282057 6.066580 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969676 4.804739 0.000000 39 H 3.118182 4.670093 2.432359 0.000000 40 H 4.977641 6.169027 6.054526 4.949560 0.000000 41 H 4.493129 6.262737 4.787558 2.503785 4.296846 42 H 6.390154 7.160937 4.508422 5.347940 4.604150 43 H 6.817051 5.601259 6.642725 8.325667 9.336499 44 H 7.238829 8.323604 3.674286 4.678561 7.084067 45 H 7.987603 6.718170 7.449224 9.299778 11.177806 46 H 5.511992 4.933243 4.312650 5.976715 9.459297 47 H 9.717387 8.516766 8.798558 10.733991 13.276854 48 H 7.828216 7.209819 6.383650 8.044737 11.889719 41 42 43 44 45 41 H 0.000000 42 H 6.216119 0.000000 43 H 10.467255 7.585152 0.000000 44 H 5.802068 4.162224 9.279735 0.000000 45 H 11.648126 9.216749 2.267007 10.098620 0.000000 46 H 8.453417 7.915329 4.784090 7.358514 4.293678 47 H 13.191757 11.096594 4.714173 11.250841 2.456485 48 H 10.495480 10.065932 6.340639 8.890899 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757728 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1739106818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3539. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2345 2258. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3539. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2770 1962. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000272 -0.000001151 -0.000000580 2 9 0.000000085 -0.000000903 -0.000000253 3 9 0.000000041 0.000000120 -0.000000284 4 8 -0.000000132 0.000000447 0.000000213 5 7 0.000000086 -0.000000225 0.000000890 6 7 0.000000013 -0.000000279 -0.000000396 7 7 -0.000000670 -0.000000378 0.000000758 8 7 -0.000000791 -0.000000904 0.000001120 9 7 -0.000000119 0.000001129 0.000000277 10 6 -0.000000069 0.000000003 -0.000000040 11 6 0.000000146 -0.000000267 -0.000000593 12 6 -0.000000072 -0.000000445 0.000000395 13 6 0.000000115 0.000000012 0.000000022 14 6 0.000000107 0.000000429 -0.000000812 15 6 0.000000038 -0.000000032 -0.000000587 16 6 0.000000153 -0.000000343 -0.000000365 17 6 -0.000000017 0.000000447 -0.000000015 18 6 0.000000197 -0.000000219 -0.000000281 19 6 -0.000000040 -0.000000407 -0.000000342 20 6 0.000000082 0.000000536 -0.000000117 21 6 -0.000000021 -0.000000477 0.000001222 22 6 0.000000021 -0.000000628 -0.000000565 23 6 -0.000000022 0.000000069 -0.000000079 24 6 -0.000000014 -0.000000036 -0.000000253 25 6 0.000000561 0.000000438 0.000002035 26 6 -0.000000031 -0.000000160 -0.000000268 27 6 -0.000000020 0.000000475 0.000000011 28 6 0.000000057 0.000000084 -0.000000169 29 6 -0.000000113 0.000000852 -0.000000009 30 6 -0.000000069 0.000000572 0.000000100 31 6 0.000000130 0.000000957 0.000000100 32 1 0.000000138 -0.000000532 -0.000000712 33 1 -0.000000054 -0.000000448 0.000000408 34 1 0.000000010 -0.000000784 0.000000233 35 1 0.000000087 0.000000620 -0.000000771 36 1 0.000000103 0.000000410 -0.000000973 37 1 0.000000205 0.000000191 -0.000001301 38 1 -0.000000103 0.000000462 0.000000463 39 1 -0.000000060 0.000000796 0.000000064 40 1 0.000000104 -0.000000713 -0.000000393 41 1 -0.000000031 0.000000876 0.000000005 42 1 -0.000000093 -0.000001126 0.000001005 43 1 0.000000099 -0.000001046 -0.000000531 44 1 -0.000000326 0.000000239 0.000001802 45 1 0.000000095 -0.000000555 -0.000000408 46 1 -0.000000039 0.000000726 -0.000000049 47 1 0.000000029 -0.000000064 -0.000000170 48 1 -0.000000068 0.000001229 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002035 RMS 0.000000527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000483 RMS 0.000000067 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= -2.09D-11 DEPred=-1.38D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.16558462D-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= 2.34390884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 -0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 -0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 0.00000 0.00000 0.00000 0.00000 1.94473 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 -0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93100 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 -0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 -0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92267 0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 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2.10118 A77 2.09006 -0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00001 0.00001 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D3 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D4 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D5 -2.79237 -0.00000 0.00000 -0.00000 -0.00000 -2.79238 D6 -0.71241 0.00000 0.00000 -0.00000 -0.00000 -0.71241 D7 1.41115 -0.00000 0.00000 -0.00000 -0.00000 1.41114 D8 3.10118 0.00000 0.00000 0.00000 0.00000 3.10118 D9 0.00207 0.00000 0.00000 0.00001 0.00001 0.00208 D10 -0.99656 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.769301D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740242 -1.726698 2.571943 2 9 0 -3.562992 -1.071733 1.753726 3 9 0 -7.004177 -1.083840 -1.411527 4 8 0 -0.860874 0.258448 -1.269392 5 7 0 -2.103462 2.031834 0.710599 6 7 0 1.541900 -1.033027 0.241347 7 7 0 -1.798977 2.729509 -0.403066 8 7 0 -3.482927 3.731104 0.711423 9 7 0 8.620919 0.986174 -1.665613 10 6 0 -1.547674 -0.221119 -0.144928 11 6 0 -0.889164 -1.576755 0.259139 12 6 0 -1.407288 0.798724 1.007993 13 6 0 -3.027263 -0.455953 -0.471873 14 6 0 -0.801476 -2.524457 -0.938163 15 6 0 0.471845 -1.400750 0.874605 16 6 0 -3.961824 -0.867183 0.477987 17 6 0 -3.505977 -0.269873 -1.770084 18 6 0 2.641017 -0.979570 1.066899 19 6 0 -5.299323 -1.084675 0.194690 20 6 0 -4.839749 -0.476107 -2.105847 21 6 0 -3.110447 2.639863 1.357023 22 6 0 2.392182 -1.322851 2.372490 23 6 0 -5.716747 -0.880305 -1.111877 24 6 0 3.933581 -0.568409 0.501215 25 6 0 -2.655879 3.736683 -0.357969 26 6 0 5.117458 -0.612711 1.250851 27 6 0 3.990433 -0.117252 -0.824691 28 6 0 6.322813 -0.213594 0.698907 29 6 0 5.191553 0.283480 -1.386933 30 6 0 6.367431 0.238914 -0.627070 31 6 0 7.609993 0.650981 -1.200526 32 1 0 -1.538706 -2.019638 1.021262 33 1 0 -0.345907 1.022482 1.144184 34 1 0 -1.815384 0.405587 1.939308 35 1 0 -0.137765 -2.106970 -1.696570 36 1 0 -1.789392 -2.680571 -1.379112 37 1 0 -0.406950 -3.493538 -0.621794 38 1 0 -1.036872 1.216818 -1.329793 39 1 0 -2.794828 0.038119 -2.528388 40 1 0 -5.988628 -1.401967 0.967886 41 1 0 -5.200496 -0.328859 -3.117474 42 1 0 -3.527725 2.261411 2.279962 43 1 0 3.074640 -1.355111 3.209629 44 1 0 -2.674842 4.499373 -1.124186 45 1 0 5.104029 -0.969951 2.275522 46 1 0 3.073670 -0.085970 -1.403049 47 1 0 7.234564 -0.252408 1.285436 48 1 0 5.227040 0.633158 -2.413330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429027 0.000000 3 F 8.732544 4.675546 0.000000 4 O 4.610882 4.267325 6.289842 0.000000 5 N 5.067328 3.584754 6.182867 2.934159 0.000000 6 N 2.560373 5.324350 8.704597 3.118262 4.785628 7 N 5.929257 4.713060 6.530906 2.781493 1.348967 8 N 7.147327 4.915287 6.331651 4.781018 2.188708 9 N 9.349954 12.820864 15.763666 9.517929 11.034136 10 C 3.857812 2.896539 5.667626 1.402176 2.473181 11 C 2.833110 3.104544 6.358260 2.388551 3.834090 12 C 3.665458 2.949879 6.381480 2.403528 1.446949 13 C 5.007365 2.370545 4.134372 2.416536 2.905294 14 C 3.915885 4.121000 6.385370 2.803177 5.017307 15 C 1.749067 4.142585 7.824176 3.020893 4.294384 16 C 5.218510 1.352190 3.587912 3.733132 3.451365 17 C 6.245471 3.614341 3.609503 2.743426 3.663152 18 C 2.536987 6.242592 9.959079 4.387959 5.630772 19 C 6.522259 2.333582 2.342320 4.862854 4.493586 20 C 7.387963 4.108671 2.352906 4.131668 4.659335 21 C 5.947327 3.760068 6.057389 4.198782 1.342230 22 C 1.712244 5.992498 10.132496 5.132853 5.850351 23 C 7.481953 3.589845 1.337420 4.990098 4.985760 24 C 3.978311 7.617134 11.115701 5.177406 6.576549 25 C 7.068703 5.329444 6.576863 4.018813 2.086508 26 C 4.705983 8.707112 12.419511 6.546067 7.708903 27 C 4.969022 8.038252 11.052607 4.886111 6.641630 28 C 6.079707 9.978887 13.521091 7.463402 8.720332 29 C 6.287104 9.399063 12.272163 6.053619 7.789328 30 C 6.764803 10.295595 13.459753 7.256814 8.761276 31 C 8.190138 11.684645 14.718291 8.480236 9.995517 32 H 2.772008 2.352183 6.055209 3.300943 4.102424 33 H 3.282713 3.886761 7.436452 2.583464 2.072628 34 H 3.387933 2.295877 6.353744 3.350895 2.058493 35 H 4.374439 4.970759 6.948069 2.510094 5.175725 36 H 4.787459 3.943183 5.453859 3.084156 5.164523 37 H 3.825928 4.633448 7.067795 3.834427 5.931539 38 H 5.200574 4.596393 6.395970 0.976267 2.442348 39 H 6.451719 4.489805 4.497199 2.318145 3.865737 40 H 6.925037 2.571052 2.606560 5.835773 5.191502 41 H 8.343608 5.192482 2.594902 4.753174 5.460644 42 H 5.848573 3.374613 6.074827 4.870510 2.131697 43 H 2.448292 6.801332 11.091043 6.176850 6.673028 44 H 8.005506 6.333120 7.070925 4.614869 3.127565 45 H 4.438825 8.683311 12.657644 7.046662 7.962891 46 H 4.892590 7.415000 10.127133 3.951850 5.979573 47 H 6.782687 10.838717 14.515737 8.504365 9.630521 48 H 7.110080 9.876015 12.391706 6.205780 8.090210 6 7 8 9 10 6 N 0.000000 7 N 5.072810 0.000000 8 N 6.940230 2.254099 0.000000 9 N 7.604354 10.639901 12.636773 0.000000 10 C 3.217743 2.972540 4.483147 10.352311 0.000000 11 C 2.491190 4.450863 5.924992 10.035685 1.560337 12 C 3.555386 2.423311 3.604869 10.380185 1.545644 13 C 4.660359 3.414760 4.374844 11.797665 1.533370 14 C 3.017783 5.374522 7.003096 10.081431 2.547822 15 C 1.296632 4.883453 6.480954 8.863269 2.551359 16 C 5.511305 4.288398 4.629048 12.897884 2.575567 17 C 5.487195 3.711990 4.708102 12.192218 2.545281 18 C 1.375665 5.969222 7.734307 6.862216 4.425936 19 C 6.841577 5.211308 5.172817 14.195855 3.864704 20 C 6.822384 4.735159 5.242004 13.547017 3.840310 21 C 6.031516 2.196794 1.321494 12.226855 3.589336 22 C 2.312736 6.456868 7.925813 7.773998 4.803506 23 C 7.385289 5.374206 5.438701 14.469245 4.330206 24 C 2.450213 6.675044 8.575231 5.392867 5.530124 25 C 6.382058 1.323146 1.351902 11.680814 4.115544 26 C 3.739035 7.857669 9.650199 4.830780 6.820963 27 C 2.823189 6.465221 8.545209 4.833850 5.580636 28 C 4.872162 8.708598 10.569452 3.508803 7.915597 29 C 4.207666 7.471182 9.567434 3.511695 6.871271 30 C 5.065346 8.540694 10.536437 2.591367 7.943109 31 C 6.460390 9.668761 11.670286 1.162168 9.259466 32 H 3.327431 4.964961 6.078407 10.930333 2.143536 33 H 2.933266 2.723846 4.167110 9.396821 2.156988 34 H 4.027907 3.299636 3.917584 11.056625 2.192822 35 H 2.780315 5.274876 7.146444 9.288867 2.819907 36 H 4.054355 5.497429 6.953271 11.040910 2.762344 37 H 3.255324 6.380587 7.964581 10.132117 3.498196 38 H 3.765681 1.930766 4.058494 9.666381 1.931965 39 H 5.256043 3.571035 4.960644 11.487492 2.702495 40 H 7.574484 6.041669 5.717755 15.035870 4.728089 41 H 7.565543 5.319019 5.838990 13.959540 4.710706 42 H 6.380468 3.225883 2.149958 12.836797 3.995454 43 H 3.356148 7.313538 8.666736 7.746665 5.822781 44 H 7.088939 2.102278 2.147719 11.841873 4.951010 45 H 4.102513 8.277218 9.913735 5.632717 7.117899 46 H 2.438703 5.715731 7.875913 5.656007 4.791446 47 H 5.840027 9.661663 11.448251 3.487802 8.898012 48 H 4.837742 7.602682 9.758323 3.493153 7.195290 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074128 0.000000 15 C 1.504035 2.895966 3.866445 2.483986 0.000000 16 C 3.161112 3.095450 1.394543 3.839250 4.483238 17 C 3.559971 3.641991 1.396117 3.617950 4.908800 18 C 3.670325 4.422056 5.896728 4.272904 2.218035 19 C 4.437994 4.399613 2.449868 4.856640 5.819670 20 C 4.734100 4.806556 2.440365 4.676203 6.160445 21 C 4.890737 2.532265 3.596645 6.104869 5.421448 22 C 3.911260 4.560582 6.181610 4.754338 2.436683 23 C 5.066585 5.087674 2.796963 5.185875 6.520402 24 C 4.932974 5.536313 7.029431 5.321531 3.579921 25 C 5.633358 3.472237 4.210594 6.555708 6.139635 26 C 6.163796 6.680078 8.326394 6.593962 4.726975 27 C 5.207236 5.773485 7.034718 5.363758 4.112838 28 C 7.352837 7.802229 9.426207 7.666523 5.972775 29 C 6.568496 7.038881 8.302591 6.633422 5.497893 30 C 7.532608 7.964488 9.421635 7.689357 6.300909 31 C 8.906688 9.284974 10.719489 8.994723 7.711610 32 H 1.094934 2.821456 2.624951 2.153531 2.108754 33 H 2.799012 1.093227 3.462237 4.138174 2.571662 34 H 2.758719 1.090160 2.832790 4.230013 3.102879 35 H 2.161141 4.167663 3.546117 1.090867 2.735199 36 H 2.170873 4.236717 2.702653 1.093063 3.439531 37 H 2.163939 4.698978 4.014404 1.093096 2.718685 38 H 3.217230 2.403591 2.737854 3.769075 3.739955 39 H 3.742950 3.874245 2.127765 3.615116 4.931719 40 H 5.151446 5.082649 3.426008 5.639109 6.461146 41 H 5.616613 5.716586 3.426120 5.377864 7.018625 42 H 5.077130 2.872910 3.899632 6.379129 5.602054 43 H 4.946339 5.438189 7.182978 5.796191 3.496994 44 H 6.482404 4.455074 5.010486 7.271746 6.979130 45 H 6.352352 6.865282 8.598273 6.900670 4.858528 46 H 4.548556 5.164764 6.182666 4.602075 3.699439 47 H 8.294705 8.709963 10.413196 8.642021 6.871815 48 H 7.030915 7.466403 8.549207 6.963452 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630005 6.807178 0.000000 19 C 1.384363 2.782145 7.988792 0.000000 20 C 2.756790 1.390762 8.141355 2.423641 0.000000 21 C 3.714421 4.289732 6.801751 4.473743 4.969027 22 C 6.646065 7.284089 1.372708 7.997424 8.548293 23 C 2.368036 2.386078 8.637659 1.386769 1.385813 24 C 7.901091 7.784275 1.469617 9.252405 9.152957 25 C 4.857974 4.332346 7.233976 5.526186 5.056874 26 C 9.115671 9.143698 2.510216 10.480818 10.508666 27 C 8.093069 7.557329 2.478433 9.395457 8.929852 28 C 10.307752 10.134307 3.778591 11.665635 11.512530 29 C 9.412028 8.723532 3.757901 10.697282 10.085674 30 C 10.446919 9.952362 4.270877 11.770315 11.326911 31 C 11.791064 11.168578 5.700055 13.099983 12.533396 32 H 2.737664 3.837114 4.307425 3.962274 4.801894 33 H 4.133947 4.488784 3.596652 5.466076 5.744832 34 H 2.891818 4.132062 4.747554 4.171619 5.127129 35 H 4.570471 3.837341 4.077919 5.591390 4.993584 36 H 3.384768 2.985128 5.338999 4.164535 3.833077 37 H 4.554601 4.616769 4.296722 5.514035 5.563903 38 H 4.020756 2.915576 4.908679 5.078327 4.234398 39 H 3.349589 1.084259 6.596226 3.866306 2.150506 40 H 2.152655 3.865446 8.640544 1.083350 3.409542 41 H 3.840761 2.165719 8.911888 3.398744 1.084071 42 H 3.636435 4.776059 7.073108 4.322408 5.333923 43 H 7.563847 8.323449 2.218187 8.904283 9.574158 44 H 5.746583 4.884022 7.942168 6.309432 5.514153 45 H 9.242911 9.538828 2.743591 10.610031 10.877454 46 H 7.324396 6.592441 2.662020 8.582377 7.954139 47 H 11.242288 11.166723 4.655877 12.608755 12.543519 48 H 9.749153 8.803114 4.626057 10.979847 10.132387 21 22 23 24 25 21 C 0.000000 22 C 6.856618 0.000000 23 C 5.027907 8.836934 0.000000 24 C 7.787410 2.539048 9.789187 0.000000 25 C 2.085868 7.650962 5.590516 7.917891 0.000000 26 C 8.848104 3.031419 11.092074 1.401956 9.051536 27 C 7.923639 3.772246 9.741359 1.401714 7.697019 28 C 9.877334 4.413750 12.193213 2.423510 9.866031 29 C 9.055663 4.954799 10.973653 2.423491 8.635135 30 C 9.976540 5.219106 12.145577 2.801503 9.681266 31 C 11.199310 6.624802 13.414719 4.230702 10.752655 32 H 4.928900 4.214642 4.827462 5.685282 6.023752 33 H 3.209970 3.808734 6.128323 4.610679 3.867728 34 H 2.647307 4.569328 5.117020 6.005612 4.132810 35 H 6.379162 4.855175 5.742092 4.875786 6.502387 36 H 6.126879 5.779575 4.328567 6.383516 6.555508 37 H 6.988793 4.638184 5.938276 5.353292 7.576502 38 H 3.680183 5.649357 5.132898 5.589726 3.148864 39 H 4.686695 7.264703 3.374555 7.403908 4.290618 40 H 4.977121 8.498067 2.161357 9.968090 6.266644 41 H 5.762182 9.422128 2.143135 9.827699 5.533406 42 H 1.081279 6.921040 5.115347 8.175751 3.145668 43 H 7.592581 1.080552 9.807617 2.948251 8.455352 44 H 3.131122 8.473475 6.180151 8.485023 1.081269 45 H 9.019536 2.736431 11.338947 2.163181 9.450072 46 H 7.300100 4.031004 8.831035 2.144392 6.966534 47 H 10.741955 5.077026 13.186274 3.407542 10.790481 48 H 9.367824 5.896310 11.124335 3.407547 8.717614 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807105 6.131720 8.072743 7.510002 8.386003 33 H 5.703823 4.896867 6.796909 6.133199 6.987147 34 H 7.040966 6.451400 8.255436 7.757315 8.577443 35 H 6.207856 4.664887 7.145785 5.849081 6.997469 36 H 7.674460 6.346996 8.729949 7.584144 8.696132 37 H 6.505770 5.547742 7.602104 6.796655 7.734562 38 H 6.919732 5.225770 7.767024 6.298227 7.501588 39 H 8.792639 6.997605 9.675234 8.071269 9.359610 40 H 11.137690 10.219857 12.371586 11.549127 12.566167 41 H 11.208168 9.474957 12.139386 10.552934 11.846578 42 H 9.168361 8.474645 10.279031 9.663546 10.509778 43 H 2.925932 4.318184 4.261151 5.319275 5.301287 44 H 9.617388 8.113496 10.319570 8.928772 10.008064 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302531 3.269919 0.000000 34 H 9.937630 2.607887 1.781051 0.000000 35 H 8.238938 3.058901 4.231629 4.727258 0.000000 36 H 9.973944 2.502294 4.707789 4.531773 1.776983 37 H 9.043414 2.480501 4.849417 4.872998 1.774873 38 H 8.666323 4.031618 2.575997 3.457050 3.462729 39 H 10.507098 4.290946 4.522606 4.588535 3.514728 40 H 13.922610 4.492902 6.144048 4.650471 6.467531 41 H 12.990127 5.778977 6.599613 6.129392 5.550847 42 H 11.779475 4.885479 3.598458 2.547987 6.810830 43 H 6.636513 5.149127 4.649641 5.350337 5.912329 44 H 10.981520 6.956382 4.760064 5.184857 7.099871 45 H 4.581505 6.841121 5.911981 7.062819 6.674334 46 H 4.600254 5.557910 4.405742 5.942712 3.805773 47 H 2.671529 8.953387 7.688227 9.097365 8.165965 48 H 2.673887 8.037977 6.623082 8.282088 6.066563 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969680 4.804740 0.000000 39 H 3.118174 4.670082 2.432359 0.000000 40 H 4.977631 6.169026 6.054523 4.949560 0.000000 41 H 4.493115 6.262723 4.787556 2.503785 4.296846 42 H 6.390134 7.160926 4.508420 5.347934 4.604120 43 H 6.817053 5.601262 6.642719 8.325659 9.336511 44 H 7.238827 8.323603 3.674287 4.678565 7.084049 45 H 7.987605 6.718171 7.449223 9.299769 11.177816 46 H 5.511978 4.933213 4.312677 5.976709 9.459303 47 H 9.717385 8.516758 8.798562 10.733981 13.276864 48 H 7.828201 7.209790 6.383676 8.044730 11.889725 41 42 43 44 45 41 H 0.000000 42 H 6.216107 0.000000 43 H 10.467250 7.585166 0.000000 44 H 5.802065 4.162224 9.279736 0.000000 45 H 11.648118 9.216773 2.267007 10.098632 0.000000 46 H 8.453406 7.915376 4.784090 7.358569 4.293677 47 H 13.191747 11.096631 4.714174 11.250868 2.456485 48 H 10.495467 10.065988 6.340640 8.890965 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off 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 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1736098183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2429 777. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2423 665. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 -0.000000112 -0.000000691 -0.000000590 2 9 0.000000088 -0.000000862 -0.000000376 3 9 0.000000067 0.000000138 -0.000000232 4 8 0.000000080 0.000000409 0.000000103 5 7 -0.000000175 -0.000000692 0.000000692 6 7 -0.000000004 0.000000233 -0.000000176 7 7 0.000000381 0.000000704 0.000001605 8 7 0.000000607 0.000000184 0.000001948 9 7 -0.000000087 0.000001141 0.000000281 10 6 0.000000128 -0.000000056 -0.000000008 11 6 0.000000124 -0.000000097 -0.000000465 12 6 0.000000002 -0.000000551 0.000000343 13 6 0.000000004 0.000000008 -0.000000149 14 6 0.000000162 0.000000220 -0.000000984 15 6 0.000000303 -0.000000556 -0.000000620 16 6 -0.000000033 -0.000000506 0.000000045 17 6 -0.000000144 0.000000485 -0.000000172 18 6 -0.000000081 -0.000000218 -0.000000641 19 6 0.000000054 -0.000000377 -0.000000301 20 6 -0.000000078 0.000000497 0.000000013 21 6 -0.000000436 -0.000000906 0.000000914 22 6 0.000000240 -0.000000954 -0.000000517 23 6 0.000000077 0.000000116 -0.000000357 24 6 0.000000036 0.000000092 -0.000000235 25 6 -0.000001258 -0.000000741 0.000000829 26 6 0.000000075 -0.000000198 -0.000000297 27 6 -0.000000003 0.000000584 -0.000000121 28 6 -0.000000018 0.000000087 -0.000000087 29 6 -0.000000073 0.000000800 0.000000118 30 6 -0.000000038 0.000000638 -0.000000046 31 6 -0.000000115 0.000000881 0.000000174 32 1 0.000000090 -0.000000435 -0.000000694 33 1 -0.000000037 -0.000000479 0.000000452 34 1 -0.000000019 -0.000000915 0.000000237 35 1 0.000000086 0.000000640 -0.000000757 36 1 0.000000131 0.000000415 -0.000000952 37 1 0.000000168 0.000000232 -0.000001282 38 1 -0.000000124 0.000000404 0.000000573 39 1 -0.000000032 0.000000790 0.000000137 40 1 0.000000089 -0.000000728 -0.000000382 41 1 -0.000000026 0.000000878 0.000000020 42 1 -0.000000124 -0.000001077 0.000000987 43 1 0.000000186 -0.000001070 -0.000000468 44 1 -0.000000246 0.000000277 0.000001833 45 1 0.000000095 -0.000000596 -0.000000403 46 1 0.000000023 0.000000706 -0.000000022 47 1 0.000000057 -0.000000081 -0.000000161 48 1 -0.000000088 0.000001226 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001948 RMS 0.000000543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000660 RMS 0.000000089 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= -1.82D-12 DEPred=-1.77D-11 R= 1.03D-01 Trust test= 1.03D-01 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.09634482D-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= 2.34390893D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 -0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 -0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04922 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.197575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740235 -1.726729 2.571934 2 9 0 -3.562982 -1.071731 1.753732 3 9 0 -7.004194 -1.083821 -1.411491 4 8 0 -0.860878 0.258419 -1.269413 5 7 0 -2.103434 2.031829 0.710576 6 7 0 1.541891 -1.033032 0.241345 7 7 0 -1.798950 2.729493 -0.403096 8 7 0 -3.482862 3.731129 0.711412 9 7 0 8.620901 0.986235 -1.665583 10 6 0 -1.547674 -0.221136 -0.144942 11 6 0 -0.889170 -1.576772 0.259131 12 6 0 -1.407272 0.798713 1.007972 13 6 0 -3.027268 -0.455961 -0.471874 14 6 0 -0.801484 -2.524480 -0.938166 15 6 0 0.471839 -1.400769 0.874598 16 6 0 -3.961824 -0.867182 0.477996 17 6 0 -3.505991 -0.269881 -1.770081 18 6 0 2.641009 -0.979581 1.066898 19 6 0 -5.299326 -1.084665 0.194711 20 6 0 -4.839768 -0.476106 -2.105832 21 6 0 -3.110397 2.639883 1.357012 22 6 0 2.392176 -1.322879 2.372484 23 6 0 -5.716760 -0.880295 -1.111853 24 6 0 3.933571 -0.568406 0.501220 25 6 0 -2.655839 3.736679 -0.357999 26 6 0 5.117449 -0.612721 1.250852 27 6 0 3.990419 -0.117221 -0.824677 28 6 0 6.322801 -0.213589 0.698915 29 6 0 5.191537 0.283525 -1.386913 30 6 0 6.367416 0.238947 -0.627052 31 6 0 7.609976 0.651029 -1.200502 32 1 0 -1.538714 -2.019649 1.021256 33 1 0 -0.345888 1.022460 1.144159 34 1 0 -1.815370 0.405584 1.939291 35 1 0 -0.137768 -2.107001 -1.696573 36 1 0 -1.789400 -2.680589 -1.379118 37 1 0 -0.406966 -3.493563 -0.621791 38 1 0 -1.036868 1.216791 -1.329817 39 1 0 -2.794846 0.038104 -2.528392 40 1 0 -5.988627 -1.401949 0.967914 41 1 0 -5.200523 -0.328858 -3.117456 42 1 0 -3.527667 2.261447 2.279961 43 1 0 3.074634 -1.355145 3.209623 44 1 0 -2.674800 4.499364 -1.124221 45 1 0 5.104022 -0.969984 2.275516 46 1 0 3.073655 -0.085930 -1.403033 47 1 0 7.234554 -0.252413 1.285442 48 1 0 5.227022 0.633225 -2.413303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429012 0.000000 3 F 8.732536 4.675545 0.000000 4 O 4.610892 4.267326 6.289844 0.000000 5 N 5.067333 3.584765 6.182871 2.934159 0.000000 6 N 2.560374 5.324335 8.704598 3.118258 4.785598 7 N 5.929265 4.713069 6.530911 2.781491 1.348967 8 N 7.147328 4.915314 6.331686 4.781024 2.188708 9 N 9.349953 12.820840 15.763671 9.517920 11.034073 10 C 3.857817 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104539 6.358262 2.388551 3.834089 12 C 3.665463 2.949881 6.381479 2.403529 1.446949 13 C 5.007364 2.370545 4.134372 2.416537 2.905298 14 C 3.915879 4.121002 6.385385 2.803173 5.017308 15 C 1.749067 4.142573 7.824176 3.020898 4.294376 16 C 5.218501 1.352190 3.587912 3.733133 3.451373 17 C 6.245473 3.614342 3.609503 2.743427 3.663154 18 C 2.536987 6.242574 9.959077 4.387961 5.630745 19 C 6.522249 2.333582 2.342320 4.862855 4.493593 20 C 7.387962 4.108672 2.352906 4.131670 4.659337 21 C 5.947327 3.760093 6.057412 4.198787 1.342230 22 C 1.712245 5.992481 10.132492 5.132862 5.850343 23 C 7.481947 3.589845 1.337420 4.990099 4.985764 24 C 3.978311 7.617113 11.115701 5.177404 6.576510 25 C 7.068709 5.329457 6.576873 4.018812 2.086508 26 C 4.705983 8.707092 12.419511 6.546069 7.708872 27 C 4.969022 8.038230 11.052610 4.886100 6.641571 28 C 6.079707 9.978865 13.521092 7.463401 8.720292 29 C 6.287104 9.399040 12.272168 6.053607 7.789264 30 C 6.764803 10.295572 13.459756 7.256806 8.761220 31 C 8.190137 11.684621 14.718295 8.480227 9.995457 32 H 2.772005 2.352175 6.055205 3.300942 4.102426 33 H 3.282718 3.886760 7.436451 2.583468 2.072628 34 H 3.387936 2.295874 6.353736 3.350894 2.058493 35 H 4.374432 4.970763 6.948092 2.510093 5.175725 36 H 4.787454 3.943192 5.453879 3.084146 5.164526 37 H 3.825919 4.633445 7.067807 3.834425 5.931540 38 H 5.200583 4.596396 6.395973 0.976267 2.442346 39 H 6.451725 4.489805 4.497199 2.318146 3.865735 40 H 6.925023 2.571052 2.606559 5.835775 5.191510 41 H 8.343609 5.192483 2.594902 4.753176 5.460645 42 H 5.848571 3.374647 6.074857 4.870518 2.131697 43 H 2.448293 6.801315 11.091037 6.176861 6.673022 44 H 8.005513 6.333133 7.070936 4.614868 3.127565 45 H 4.438825 8.683292 12.657642 7.046668 7.962873 46 H 4.892590 7.414979 10.127137 3.951832 5.979507 47 H 6.782687 10.838696 14.515737 8.504366 9.630485 48 H 7.110079 9.875992 12.391712 6.205762 8.090136 6 7 8 9 10 6 N 0.000000 7 N 5.072783 0.000000 8 N 6.940198 2.254099 0.000000 9 N 7.604354 10.639837 12.636678 0.000000 10 C 3.217733 2.972540 4.483157 10.352295 0.000000 11 C 2.491190 4.450861 5.924999 10.035686 1.560337 12 C 3.555359 2.423311 3.604870 10.380141 1.545644 13 C 4.660355 3.414764 4.374867 11.797657 1.533371 14 C 3.017793 5.374521 7.003110 10.081449 2.547823 15 C 1.296632 4.883447 6.480947 8.863269 2.551358 16 C 5.511297 4.288405 4.629078 12.897870 2.575568 17 C 5.487199 3.711991 4.708123 12.192222 2.545282 18 C 1.375665 5.969200 7.734271 6.862215 4.425929 19 C 6.841571 5.211315 5.172852 14.195846 3.864705 20 C 6.822389 4.735161 5.242031 13.547025 3.840311 21 C 6.031484 2.196793 1.321494 12.226773 3.589345 22 C 2.312736 6.456865 7.925795 7.773996 4.803507 23 C 7.385289 5.374211 5.438734 14.469246 4.330207 24 C 2.450213 6.675007 8.575176 5.392867 5.530114 25 C 6.382029 1.323146 1.351902 11.680736 4.115546 26 C 3.739035 7.857641 9.650149 4.830780 6.820956 27 C 2.823190 6.465161 8.545133 4.833850 5.580619 28 C 4.872161 8.708560 10.569389 3.508802 7.915588 29 C 4.207667 7.471115 9.567347 3.511695 6.871254 30 C 5.065346 8.540639 10.536356 2.591367 7.943095 31 C 6.460390 9.668700 11.670197 1.162168 9.259451 32 H 3.327432 4.964962 6.078418 10.930335 2.143536 33 H 2.933229 2.723849 4.167105 9.396770 2.156988 34 H 4.027882 3.299637 3.917585 11.056583 2.192821 35 H 2.780323 5.274874 7.146455 9.288884 2.819909 36 H 4.054362 5.497427 6.953292 11.040926 2.762343 37 H 3.255343 6.380586 7.964593 10.132151 3.498196 38 H 3.765668 1.930764 4.058497 9.666354 1.931964 39 H 5.256050 3.571032 4.960659 11.487501 2.702495 40 H 7.574477 6.041678 5.717792 15.035858 4.728090 41 H 7.565551 5.319019 5.839015 13.959555 4.710707 42 H 6.380436 3.225884 2.149958 12.836712 3.995465 43 H 3.356149 7.313538 8.666718 7.746663 5.822784 44 H 7.088911 2.102278 2.147719 11.841790 4.951011 45 H 4.102512 8.277205 9.913701 5.632716 7.117896 46 H 2.438705 5.715660 7.875832 5.656007 4.791425 47 H 5.840026 9.661631 11.448193 3.487801 8.898005 48 H 4.837743 7.602602 9.758224 3.493153 7.195269 11 12 13 14 15 11 C 0.000000 12 C 2.544036 0.000000 13 C 2.522310 2.527556 0.000000 14 C 1.529497 3.898467 3.074136 0.000000 15 C 1.504035 2.895957 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394544 3.839257 4.483232 17 C 3.559974 3.641990 1.396117 3.617963 4.908805 18 C 3.670325 4.422033 5.896724 4.272909 2.218035 19 C 4.437994 4.399612 2.449868 4.856651 5.819666 20 C 4.734104 4.806555 2.440365 4.676218 6.160449 21 C 4.890743 2.532265 3.596663 6.104880 5.421439 22 C 3.911260 4.560576 6.181609 4.754336 2.436683 23 C 5.066587 5.087673 2.796963 5.185890 6.520402 24 C 4.932974 5.536282 7.029426 5.321542 3.579920 25 C 5.633358 3.472238 4.210600 6.555710 6.139628 26 C 6.163796 6.680055 8.326390 6.593967 4.726974 27 C 5.207237 5.773440 7.034710 5.363778 4.112839 28 C 7.352837 7.802199 9.426202 7.666531 5.972774 29 C 6.568498 7.038833 8.302583 6.633443 5.497893 30 C 7.532609 7.964448 9.421627 7.689373 6.300909 31 C 8.906689 9.284931 10.719481 8.994740 7.711610 32 H 1.094934 2.821456 2.624947 2.153531 2.108753 33 H 2.799006 1.093227 3.462237 4.138167 2.571649 34 H 2.758716 1.090160 2.832785 4.230011 3.102870 35 H 2.161141 4.167659 3.546129 1.090867 2.735198 36 H 2.170873 4.236717 2.702661 1.093063 3.439532 37 H 2.163939 4.698976 4.014409 1.093096 2.718688 38 H 3.217229 2.403591 2.737856 3.769072 3.739955 39 H 3.742955 3.874243 2.127765 3.615127 4.931726 40 H 5.151446 5.082649 3.426008 5.639119 6.461139 41 H 5.616618 5.716584 3.426120 5.377881 7.018631 42 H 5.077139 2.872911 3.899655 6.379147 5.602046 43 H 4.946339 5.438185 7.182977 5.796188 3.496994 44 H 6.482404 4.455074 5.010492 7.271747 6.979124 45 H 6.352350 6.865269 8.598270 6.900668 4.858526 46 H 4.548558 5.164712 6.182656 4.602101 3.699440 47 H 8.294705 8.709938 10.413192 8.642027 6.871814 48 H 7.030917 7.466350 8.549197 6.963478 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629995 6.807182 0.000000 19 C 1.384363 2.782145 7.988784 0.000000 20 C 2.756790 1.390762 8.141359 2.423641 0.000000 21 C 3.714445 4.289747 6.801716 4.473769 4.969044 22 C 6.646055 7.284094 1.372708 7.997414 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901080 7.784279 1.469617 9.252397 9.152962 25 C 4.857985 4.332349 7.233950 5.526198 5.056879 26 C 9.115660 9.143703 2.510216 10.480810 10.508671 27 C 8.093056 7.557331 2.478433 9.395449 8.929858 28 C 10.307740 10.134312 3.778591 11.665626 11.512536 29 C 9.412015 8.723535 3.757900 10.697274 10.085681 30 C 10.446906 9.952366 4.270877 11.770306 11.326918 31 C 11.791050 11.168582 5.700055 13.099974 12.533403 32 H 2.737658 3.837112 4.307424 3.962269 4.801891 33 H 4.133946 4.488785 3.596622 5.466074 5.744832 34 H 2.891813 4.132056 4.747532 4.171613 5.127122 35 H 4.570482 3.837362 4.077922 5.591405 4.993608 36 H 3.384781 2.985138 5.339002 4.164552 3.833093 37 H 4.554604 4.616779 4.296734 5.514041 5.563915 38 H 4.020758 2.915577 4.908673 5.078329 4.234400 39 H 3.349589 1.084259 6.596234 3.866306 2.150506 40 H 2.152655 3.865446 8.640532 1.083350 3.409542 41 H 3.840761 2.165719 8.911895 3.398744 1.084071 42 H 3.636467 4.776079 7.073071 4.322443 5.333947 43 H 7.563837 8.323454 2.218187 8.904272 9.574160 44 H 5.746594 4.884026 7.942144 6.309445 5.514159 45 H 9.242901 9.538833 2.743590 10.610021 10.877458 46 H 7.324383 6.592443 2.662020 8.582370 7.954146 47 H 11.242276 11.166728 4.655877 12.608746 12.543525 48 H 9.749140 8.803116 4.626057 10.979840 10.132395 21 22 23 24 25 21 C 0.000000 22 C 6.856601 0.000000 23 C 5.027930 8.836930 0.000000 24 C 7.787360 2.539047 9.789186 0.000000 25 C 2.085868 7.650956 5.590525 7.917849 0.000000 26 C 8.848059 3.031419 11.092072 1.401956 9.051502 27 C 7.923571 3.772246 9.741359 1.401714 7.696953 28 C 9.877278 4.413749 12.193212 2.423510 9.865986 29 C 9.055586 4.954798 10.973654 2.423491 8.635059 30 C 9.976469 5.219105 12.145577 2.801503 9.681201 31 C 11.199232 6.624801 13.414720 4.230701 10.752581 32 H 4.928910 4.214641 4.827458 5.685283 6.023754 33 H 3.209964 3.808726 6.128322 4.610639 3.867730 34 H 2.647308 4.569319 5.117012 6.005582 4.132811 35 H 6.379170 4.855172 5.742113 4.875794 6.502389 36 H 6.126897 5.779574 4.328585 6.383525 6.555511 37 H 6.988802 4.638183 5.938286 5.353313 7.576504 38 H 3.680185 5.649363 5.132900 5.589712 3.148862 39 H 4.686703 7.264713 3.374555 7.403917 4.290616 40 H 4.977149 8.498054 2.161358 9.968079 6.266659 41 H 5.762197 9.422134 2.143135 9.827709 5.533408 42 H 1.081279 6.921018 5.115377 8.175699 3.145668 43 H 7.592564 1.080552 9.807612 2.948251 8.455349 44 H 3.131122 8.473470 6.180162 8.484981 1.081269 45 H 9.019505 2.736430 11.338944 2.163181 9.450054 46 H 7.300027 4.031004 8.831036 2.144392 6.966458 47 H 10.741904 5.077025 13.186273 3.407542 10.790441 48 H 9.367737 5.896309 11.124338 3.407547 8.717523 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807104 6.131722 8.072743 7.510004 8.386004 33 H 5.703793 4.896810 6.796873 6.133142 6.987098 34 H 7.040942 6.451358 8.255406 7.757272 8.577404 35 H 6.207858 4.664907 7.145791 5.849102 6.997483 36 H 7.674464 6.347013 8.729956 7.584162 8.696145 37 H 6.505782 5.547778 7.602122 6.796693 7.734592 38 H 6.919725 5.225741 7.767012 6.298196 7.501566 39 H 8.792649 6.997613 9.675244 8.071277 9.359619 40 H 11.137677 10.219846 12.371573 11.549116 12.566155 41 H 11.208178 9.474969 12.139398 10.552948 11.846592 42 H 9.168312 8.474577 10.278970 9.663470 10.509705 43 H 2.925931 4.318183 4.261150 5.319273 5.301285 44 H 9.617355 8.113428 10.319524 8.928692 10.007996 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302480 3.269917 0.000000 34 H 9.937589 2.607888 1.781051 0.000000 35 H 8.238953 3.058901 4.231620 4.727255 0.000000 36 H 9.973959 2.502295 4.707784 4.531774 1.776983 37 H 9.043446 2.480500 4.849409 4.872995 1.774874 38 H 8.666298 4.031617 2.576000 3.457049 3.462728 39 H 10.507107 4.290945 4.522608 4.588529 3.514749 40 H 13.922598 4.492897 6.144047 4.650465 6.467545 41 H 12.990142 5.778976 6.599614 6.129385 5.550873 42 H 11.779395 4.885494 3.598451 2.547989 6.810843 43 H 6.636510 5.149126 4.649637 5.350332 5.912324 44 H 10.981444 6.956384 4.760067 5.184858 7.099872 45 H 4.581505 6.841119 5.911965 7.062805 6.674329 46 H 4.600254 5.557913 4.405678 5.942666 3.805803 47 H 2.671529 8.953387 7.688196 9.097340 8.165968 48 H 2.673887 8.037980 6.623019 8.282039 6.066590 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969673 4.804738 0.000000 39 H 3.118179 4.670093 2.432359 0.000000 40 H 4.977648 6.169031 6.054525 4.949560 0.000000 41 H 4.493130 6.262738 4.787557 2.503785 4.296846 42 H 6.390161 7.160941 4.508424 5.347947 4.604158 43 H 6.817051 5.601259 6.642728 8.325669 9.336495 44 H 7.238828 8.323604 3.674285 4.678563 7.084065 45 H 7.987603 6.718172 7.449225 9.299779 11.177803 46 H 5.511999 4.933257 4.312638 5.976715 9.459294 47 H 9.717390 8.516772 8.798555 10.733992 13.276850 48 H 7.828224 7.209835 6.383637 8.044736 11.889716 41 42 43 44 45 41 H 0.000000 42 H 6.216128 0.000000 43 H 10.467255 7.585143 0.000000 44 H 5.802068 4.162224 9.279734 0.000000 45 H 11.648126 9.216736 2.267007 10.098616 0.000000 46 H 8.453419 7.915306 4.784089 7.358491 4.293677 47 H 13.191759 11.096574 4.714173 11.250828 2.456485 48 H 10.495482 10.065904 6.340638 8.890869 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757727 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1742315172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2813. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1634 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2813. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3214 621. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000388 -0.000001341 -0.000000578 2 9 0.000000094 -0.000000916 -0.000000195 3 9 0.000000034 0.000000119 -0.000000293 4 8 -0.000000151 0.000000450 0.000000247 5 7 0.000000094 -0.000000085 0.000001032 6 7 0.000000053 -0.000000351 -0.000000466 7 7 -0.000000965 -0.000000774 0.000000427 8 7 -0.000001266 -0.000001355 0.000000906 9 7 -0.000000096 0.000001128 0.000000264 10 6 -0.000000148 0.000000020 -0.000000082 11 6 0.000000108 -0.000000307 -0.000000640 12 6 -0.000000065 -0.000000428 0.000000396 13 6 0.000000083 -0.000000008 0.000000064 14 6 0.000000077 0.000000463 -0.000000787 15 6 -0.000000063 0.000000130 -0.000000562 16 6 0.000000146 -0.000000300 -0.000000598 17 6 0.000000062 0.000000438 0.000000104 18 6 0.000000246 -0.000000297 -0.000000236 19 6 -0.000000005 -0.000000402 -0.000000349 20 6 0.000000094 0.000000544 -0.000000137 21 6 0.000000138 -0.000000308 0.000001327 22 6 -0.000000017 -0.000000480 -0.000000504 23 6 -0.000000039 0.000000036 0.000000035 24 6 -0.000000001 -0.000000037 -0.000000264 25 6 0.000001122 0.000000916 0.000002445 26 6 -0.000000024 -0.000000154 -0.000000272 27 6 0.000000002 0.000000468 0.000000037 28 6 0.000000089 0.000000114 -0.000000230 29 6 -0.000000061 0.000000865 -0.000000004 30 6 -0.000000060 0.000000565 0.000000114 31 6 0.000000024 0.000000927 0.000000150 32 1 0.000000159 -0.000000546 -0.000000718 33 1 -0.000000060 -0.000000435 0.000000402 34 1 0.000000022 -0.000000755 0.000000231 35 1 0.000000087 0.000000617 -0.000000772 36 1 0.000000121 0.000000416 -0.000000961 37 1 0.000000213 0.000000181 -0.000001299 38 1 -0.000000100 0.000000472 0.000000460 39 1 -0.000000064 0.000000806 0.000000055 40 1 0.000000113 -0.000000710 -0.000000407 41 1 -0.000000042 0.000000880 -0.000000024 42 1 -0.000000046 -0.000001100 0.000000929 43 1 0.000000066 -0.000001040 -0.000000557 44 1 -0.000000346 0.000000252 0.000001762 45 1 0.000000101 -0.000000551 -0.000000410 46 1 -0.000000053 0.000000725 -0.000000063 47 1 0.000000004 -0.000000071 -0.000000183 48 1 -0.000000067 0.000001219 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002445 RMS 0.000000567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000875 RMS 0.000000113 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= 1.36D-11 DEPred=-3.20D-11 R=-4.27D-01 Trust test=-4.27D-01 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-3.56913289D-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= 2.34390881D-03 Quartic linear search produced a step of -0.61072. Iteration 1 RMS(Cart)= 0.00002258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 -0.00000 0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 -0.00000 0.00000 -0.00000 2.64973 R6 1.84488 0.00000 -0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 -0.00000 0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 -0.00000 0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 -0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 -0.00000 0.00000 2.59963 R12 2.50038 0.00000 -0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 -0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 -0.00000 0.00000 2.92084 R18 2.89765 -0.00000 -0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 -0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 -0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 -0.00000 0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 -0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 -0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 -0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 -0.00000 0.00000 2.04895 R32 2.59404 -0.00000 -0.00000 0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00135 D100 3.13837 -0.00000 -0.00000 -0.00000 -0.00000 3.13837 D101 -3.13561 -0.00000 -0.00000 0.00000 -0.00000 -3.13561 D102 0.01473 -0.00000 -0.00000 0.00000 -0.00000 0.01473 D103 0.00511 -0.00000 -0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 -0.00000 -0.00000 0.00000 -0.00000 -3.12773 D105 3.13649 0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 0.00000 0.00000 -0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 -0.00000 0.00000 -0.00426 D108 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13048 0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 0.00000 -0.00000 -0.00000 -0.00000 3.14037 D116 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D119 3.13648 0.00000 0.00000 -0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 -0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 -0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.629180D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726702 2.571942 2 9 0 -3.562990 -1.071731 1.753727 3 9 0 -7.004181 -1.083835 -1.411518 4 8 0 -0.860874 0.258441 -1.269397 5 7 0 -2.103455 2.031832 0.710594 6 7 0 1.541898 -1.033029 0.241346 7 7 0 -1.798970 2.729505 -0.403073 8 7 0 -3.482911 3.731109 0.711421 9 7 0 8.620915 0.986189 -1.665605 10 6 0 -1.547674 -0.221123 -0.144931 11 6 0 -0.889166 -1.576759 0.259137 12 6 0 -1.407284 0.798721 1.007988 13 6 0 -3.027264 -0.455955 -0.471874 14 6 0 -0.801478 -2.524463 -0.938163 15 6 0 0.471843 -1.400754 0.874603 16 6 0 -3.961824 -0.867182 0.477989 17 6 0 -3.505980 -0.269875 -1.770083 18 6 0 2.641015 -0.979572 1.066899 19 6 0 -5.299324 -1.084672 0.194695 20 6 0 -4.839754 -0.476108 -2.105844 21 6 0 -3.110435 2.639867 1.357020 22 6 0 2.392181 -1.322857 2.372489 23 6 0 -5.716750 -0.880302 -1.111871 24 6 0 3.933579 -0.568409 0.501216 25 6 0 -2.655871 3.736681 -0.357977 26 6 0 5.117456 -0.612716 1.250850 27 6 0 3.990429 -0.117243 -0.824687 28 6 0 6.322810 -0.213595 0.698908 29 6 0 5.191549 0.283493 -1.386927 30 6 0 6.367427 0.238922 -0.627065 31 6 0 7.609989 0.650992 -1.200520 32 1 0 -1.538707 -2.019640 1.021261 33 1 0 -0.345902 1.022477 1.144177 34 1 0 -1.815379 0.405586 1.939304 35 1 0 -0.137766 -2.106978 -1.696571 36 1 0 -1.789394 -2.680577 -1.379113 37 1 0 -0.406952 -3.493544 -0.621792 38 1 0 -1.036871 1.216811 -1.329798 39 1 0 -2.794832 0.038114 -2.528389 40 1 0 -5.988628 -1.401961 0.967893 41 1 0 -5.200502 -0.328860 -3.117470 42 1 0 -3.527711 2.261419 2.279962 43 1 0 3.074639 -1.355117 3.209628 44 1 0 -2.674834 4.499370 -1.124195 45 1 0 5.104028 -0.969964 2.275519 46 1 0 3.073666 -0.085957 -1.403044 47 1 0 7.234562 -0.252413 1.285437 48 1 0 5.227036 0.633178 -2.413322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429023 0.000000 3 F 8.732542 4.675546 0.000000 4 O 4.610882 4.267325 6.289843 0.000000 5 N 5.067326 3.584756 6.182868 2.934159 0.000000 6 N 2.560374 5.324347 8.704597 3.118260 4.785620 7 N 5.929256 4.713061 6.530907 2.781493 1.348967 8 N 7.147325 4.915291 6.331659 4.781019 2.188708 9 N 9.349953 12.820858 15.763667 9.517926 11.034120 10 C 3.857812 2.896539 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358261 2.388550 3.834090 12 C 3.665457 2.949879 6.381480 2.403528 1.446949 13 C 5.007364 2.370545 4.134372 2.416537 2.905295 14 C 3.915885 4.121001 6.385374 2.803176 5.017307 15 C 1.749067 4.142583 7.824176 3.020894 4.294381 16 C 5.218507 1.352190 3.587912 3.733133 3.451366 17 C 6.245471 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242588 9.959078 4.387958 5.630765 19 C 6.522257 2.333582 2.342320 4.862854 4.493587 20 C 7.387962 4.108671 2.352906 4.131669 4.659336 21 C 5.947324 3.760072 6.057393 4.198784 1.342230 22 C 1.712244 5.992494 10.132495 5.132854 5.850348 23 C 7.481951 3.589845 1.337420 4.990099 4.985761 24 C 3.978311 7.617129 11.115701 5.177405 6.576539 25 C 7.068702 5.329445 6.576863 4.018813 2.086508 26 C 4.705983 8.707108 12.419511 6.546067 7.708896 27 C 4.969022 8.038247 11.052607 4.886108 6.641614 28 C 6.079707 9.978882 13.521092 7.463401 8.720323 29 C 6.287104 9.399057 12.272164 6.053615 7.789311 30 C 6.764803 10.295590 13.459754 7.256811 8.761262 31 C 8.190137 11.684640 14.718292 8.480233 9.995503 32 H 2.772007 2.352182 6.055209 3.300943 4.102424 33 H 3.282712 3.886761 7.436452 2.583464 2.072628 34 H 3.387930 2.295876 6.353743 3.350894 2.058493 35 H 4.374438 4.970760 6.948074 2.510093 5.175725 36 H 4.787458 3.943186 5.453865 3.084155 5.164524 37 H 3.825927 4.633449 7.067800 3.834426 5.931539 38 H 5.200574 4.596393 6.395971 0.976267 2.442348 39 H 6.451719 4.489805 4.497199 2.318146 3.865738 40 H 6.925033 2.571052 2.606560 5.835774 5.191503 41 H 8.343608 5.192482 2.594902 4.753175 5.460645 42 H 5.848569 3.374619 6.074833 4.870512 2.131697 43 H 2.448293 6.801328 11.091042 6.176851 6.673025 44 H 8.005506 6.333120 7.070924 4.614869 3.127565 45 H 4.438825 8.683307 12.657644 7.046663 7.962888 46 H 4.892590 7.414995 10.127134 3.951844 5.979555 47 H 6.782687 10.838713 14.515737 8.504365 9.630513 48 H 7.110080 9.876010 12.391707 6.205775 8.090191 6 7 8 9 10 6 N 0.000000 7 N 5.072804 0.000000 8 N 6.940222 2.254099 0.000000 9 N 7.604354 10.639885 12.636750 0.000000 10 C 3.217740 2.972540 4.483149 10.352307 0.000000 11 C 2.491190 4.450863 5.924993 10.035685 1.560337 12 C 3.555379 2.423311 3.604869 10.380174 1.545644 13 C 4.660358 3.414761 4.374849 11.797663 1.533370 14 C 3.017785 5.374523 7.003099 10.081436 2.547822 15 C 1.296631 4.883451 6.480952 8.863269 2.551358 16 C 5.511303 4.288399 4.629053 12.897880 2.575567 17 C 5.487196 3.711992 4.708107 12.192219 2.545282 18 C 1.375665 5.969216 7.734298 6.862216 4.425934 19 C 6.841575 5.211310 5.172824 14.195853 3.864704 20 C 6.822385 4.735161 5.242010 13.547019 3.840310 21 C 6.031508 2.196794 1.321494 12.226835 3.589338 22 C 2.312736 6.456866 7.925807 7.773997 4.803506 23 C 7.385289 5.374207 5.438708 14.469246 4.330207 24 C 2.450213 6.675035 8.575218 5.392867 5.530121 25 C 6.382051 1.323146 1.351902 11.680796 4.115544 26 C 3.739035 7.857663 9.650188 4.830780 6.820961 27 C 2.823190 6.465206 8.545189 4.833850 5.580631 28 C 4.872162 8.708589 10.569438 3.508803 7.915595 29 C 4.207666 7.471165 9.567412 3.511695 6.871267 30 C 5.065346 8.540681 10.536417 2.591367 7.943105 31 C 6.460390 9.668746 11.670264 1.162168 9.259462 32 H 3.327431 4.964962 6.078409 10.930334 2.143536 33 H 2.933256 2.723846 4.167109 9.396808 2.156988 34 H 4.027900 3.299636 3.917584 11.056614 2.192822 35 H 2.780317 5.274875 7.146446 9.288872 2.819907 36 H 4.054357 5.497430 6.953276 11.040915 2.762344 37 H 3.255328 6.380587 7.964584 10.132125 3.498196 38 H 3.765677 1.930766 4.058495 9.666374 1.931964 39 H 5.256044 3.571036 4.960649 11.487494 2.702495 40 H 7.574483 6.041671 5.717762 15.035868 4.728089 41 H 7.565544 5.319020 5.838996 13.959543 4.710706 42 H 6.380460 3.225883 2.149958 12.836776 3.995456 43 H 3.356149 7.313536 8.666730 7.746664 5.822781 44 H 7.088932 2.102278 2.147719 11.841854 4.951010 45 H 4.102513 8.277216 9.913729 5.632717 7.117898 46 H 2.438704 5.715711 7.875891 5.656007 4.791440 47 H 5.840026 9.661656 11.448239 3.487802 8.898010 48 H 4.837743 7.602661 9.758298 3.493153 7.195284 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074130 0.000000 15 C 1.504035 2.895963 3.866445 2.483987 0.000000 16 C 3.161112 3.095450 1.394543 3.839252 4.483237 17 C 3.559972 3.641992 1.396117 3.617953 4.908801 18 C 3.670325 4.422049 5.896727 4.272905 2.218035 19 C 4.437995 4.399612 2.449868 4.856643 5.819669 20 C 4.734101 4.806556 2.440365 4.676206 6.160446 21 C 4.890738 2.532265 3.596649 6.104871 5.421445 22 C 3.911260 4.560579 6.181610 4.754338 2.436683 23 C 5.066586 5.087674 2.796963 5.185879 6.520402 24 C 4.932974 5.536305 7.029430 5.321534 3.579920 25 C 5.633358 3.472238 4.210593 6.555708 6.139632 26 C 6.163796 6.680073 8.326393 6.593962 4.726975 27 C 5.207236 5.773473 7.034716 5.363764 4.112838 28 C 7.352837 7.802222 9.426206 7.666524 5.972774 29 C 6.568497 7.038868 8.302589 6.633428 5.497893 30 C 7.532608 7.964478 9.421633 7.689361 6.300909 31 C 8.906689 9.284963 10.719487 8.994728 7.711610 32 H 1.094934 2.821455 2.624950 2.153531 2.108754 33 H 2.799010 1.093227 3.462237 4.138172 2.571658 34 H 2.758718 1.090160 2.832790 4.230012 3.102876 35 H 2.161141 4.167662 3.546119 1.090867 2.735199 36 H 2.170873 4.236717 2.702656 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718685 38 H 3.217230 2.403591 2.737854 3.769074 3.739954 39 H 3.742951 3.874245 2.127765 3.615118 4.931720 40 H 5.151447 5.082649 3.426008 5.639112 6.461144 41 H 5.616614 5.716586 3.426120 5.377868 7.018626 42 H 5.077131 2.872910 3.899637 6.379133 5.602051 43 H 4.946339 5.438186 7.182978 5.796190 3.496994 44 H 6.482404 4.455074 5.010486 7.271746 6.979128 45 H 6.352351 6.865279 8.598272 6.900668 4.858527 46 H 4.548557 5.164750 6.182663 4.602083 3.699439 47 H 8.294705 8.709957 10.413195 8.642022 6.871814 48 H 7.030916 7.466389 8.549205 6.963460 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630003 6.807179 0.000000 19 C 1.384363 2.782145 7.988790 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714425 4.289735 6.801742 4.473748 4.969030 22 C 6.646062 7.284090 1.372708 7.997422 8.548293 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901088 7.784276 1.469617 9.252403 9.152958 25 C 4.857974 4.332346 7.233969 5.526186 5.056873 26 C 9.115668 9.143699 2.510216 10.480816 10.508667 27 C 8.093066 7.557329 2.478433 9.395455 8.929853 28 C 10.307749 10.134308 3.778591 11.665633 11.512531 29 C 9.412024 8.723533 3.757900 10.697280 10.085676 30 C 10.446916 9.952363 4.270877 11.770313 11.326913 31 C 11.791061 11.168579 5.700055 13.099981 12.533397 32 H 2.737663 3.837114 4.307424 3.962274 4.801893 33 H 4.133947 4.488784 3.596643 5.466075 5.744832 34 H 2.891818 4.132062 4.747547 4.171618 5.127129 35 H 4.570473 3.837344 4.077921 5.591393 4.993588 36 H 3.384772 2.985131 5.338999 4.164540 3.833082 37 H 4.554603 4.616772 4.296724 5.514038 5.563907 38 H 4.020756 2.915576 4.908677 5.078327 4.234399 39 H 3.349589 1.084259 6.596227 3.866306 2.150506 40 H 2.152655 3.865446 8.640541 1.083350 3.409542 41 H 3.840761 2.165719 8.911889 3.398744 1.084071 42 H 3.636441 4.776064 7.073099 4.322415 5.333929 43 H 7.563845 8.323450 2.218187 8.904280 9.574158 44 H 5.746583 4.884022 7.942163 6.309432 5.514153 45 H 9.242908 9.538829 2.743590 10.610029 10.877455 46 H 7.324392 6.592441 2.662020 8.582375 7.954141 47 H 11.242285 11.166725 4.655877 12.608753 12.543521 48 H 9.749149 8.803114 4.626057 10.979846 10.132389 21 22 23 24 25 21 C 0.000000 22 C 6.856613 0.000000 23 C 5.027911 8.836933 0.000000 24 C 7.787398 2.539047 9.789187 0.000000 25 C 2.085868 7.650960 5.590516 7.917882 0.000000 26 C 8.848094 3.031419 11.092073 1.401956 9.051530 27 C 7.923622 3.772246 9.741359 1.401714 7.697003 28 C 9.877322 4.413749 12.193213 2.423510 9.866023 29 C 9.055644 4.954798 10.973653 2.423491 8.635116 30 C 9.976523 5.219105 12.145577 2.801503 9.681252 31 C 11.199292 6.624801 13.414720 4.230702 10.752638 32 H 4.928901 4.214642 4.827462 5.685282 6.023751 33 H 3.209969 3.808731 6.128322 4.610669 3.867729 34 H 2.647307 4.569324 5.117019 6.005604 4.132810 35 H 6.379163 4.855175 5.742096 4.875789 6.502387 36 H 6.126883 5.779575 4.328572 6.383519 6.555509 37 H 6.988794 4.638184 5.938280 5.353296 7.576502 38 H 3.680183 5.649357 5.132898 5.589722 3.148863 39 H 4.686697 7.264705 3.374555 7.403910 4.290617 40 H 4.977126 8.498064 2.161358 9.968088 6.266645 41 H 5.762186 9.422129 2.143135 9.827701 5.533405 42 H 1.081279 6.921034 5.115353 8.175739 3.145668 43 H 7.592575 1.080552 9.807616 2.948251 8.455351 44 H 3.131122 8.473473 6.180151 8.485013 1.081269 45 H 9.019530 2.736431 11.338946 2.163181 9.450070 46 H 7.300081 4.031004 8.831035 2.144392 6.966514 47 H 10.741945 5.077025 13.186274 3.407542 10.790474 48 H 9.367802 5.896309 11.124336 3.407547 8.717591 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131720 8.072742 7.510003 8.386003 33 H 5.703816 4.896852 6.796901 6.133184 6.987134 34 H 7.040960 6.451388 8.255428 7.757303 8.577432 35 H 6.207856 4.664893 7.145787 5.849088 6.997473 36 H 7.674460 6.347002 8.729950 7.584150 8.696136 37 H 6.505771 5.547751 7.602106 6.796665 7.734568 38 H 6.919730 5.225762 7.767022 6.298219 7.501582 39 H 8.792641 6.997607 9.675236 8.071271 9.359612 40 H 11.137687 10.219854 12.371583 11.549124 12.566164 41 H 11.208170 9.474960 12.139389 10.552937 11.846581 42 H 9.168350 8.474628 10.279017 9.663527 10.509760 43 H 2.925931 4.318183 4.261150 5.319274 5.301286 44 H 9.617383 8.113480 10.319561 8.928752 10.008049 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302518 3.269919 0.000000 34 H 9.937619 2.607887 1.781051 0.000000 35 H 8.238943 3.058901 4.231626 4.727257 0.000000 36 H 9.973949 2.502294 4.707788 4.531773 1.776983 37 H 9.043421 2.480501 4.849414 4.872997 1.774873 38 H 8.666317 4.031617 2.575997 3.457050 3.462728 39 H 10.507100 4.290946 4.522607 4.588535 3.514731 40 H 13.922608 4.492902 6.144048 4.650470 6.467534 41 H 12.990131 5.778977 6.599613 6.129392 5.550852 42 H 11.779456 4.885481 3.598457 2.547988 6.810832 43 H 6.636511 5.149127 4.649638 5.350334 5.912329 44 H 10.981503 6.956382 4.760065 5.184858 7.099870 45 H 4.581505 6.841120 5.911978 7.062816 6.674333 46 H 4.600254 5.557911 4.405724 5.942699 3.805783 47 H 2.671529 8.953387 7.688220 9.097358 8.165966 48 H 2.673887 8.037978 6.623065 8.282075 6.066572 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969680 4.804739 0.000000 39 H 3.118176 4.670084 2.432359 0.000000 40 H 4.977636 6.169029 6.054523 4.949560 0.000000 41 H 4.493119 6.262727 4.787556 2.503785 4.296846 42 H 6.390140 7.160929 4.508421 5.347938 4.604127 43 H 6.817052 5.601261 6.642720 8.325660 9.336507 44 H 7.238827 8.323603 3.674287 4.678564 7.084049 45 H 7.987603 6.718168 7.449224 9.299771 11.177813 46 H 5.511985 4.933225 4.312666 5.976710 9.459301 47 H 9.717386 8.516759 8.798561 10.733984 13.276861 48 H 7.828209 7.209801 6.383665 8.044731 11.889723 41 42 43 44 45 41 H 0.000000 42 H 6.216112 0.000000 43 H 10.467251 7.585159 0.000000 44 H 5.802064 4.162224 9.279735 0.000000 45 H 11.648120 9.216765 2.267007 10.098631 0.000000 46 H 8.453409 7.915357 4.784090 7.358548 4.293677 47 H 13.191749 11.096619 4.714173 11.250862 2.456485 48 H 10.495470 10.065966 6.340639 8.890941 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off 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 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1738725619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 4.21D-15 for 3495 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1448 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000168 -0.000000960 -0.000000711 2 9 0.000000112 -0.000000891 -0.000000229 3 9 0.000000088 0.000000138 -0.000000243 4 8 -0.000000096 0.000000471 0.000000119 5 7 -0.000000031 -0.000000339 0.000000563 6 7 0.000000003 0.000000042 -0.000000391 7 7 -0.000000369 -0.000000023 0.000001292 8 7 -0.000000385 -0.000000240 0.000001497 9 7 -0.000000004 0.000001165 0.000000238 10 6 0.000000033 -0.000000018 0.000000048 11 6 0.000000098 -0.000000123 -0.000000520 12 6 -0.000000011 -0.000000378 0.000000412 13 6 0.000000042 -0.000000028 -0.000000105 14 6 0.000000134 0.000000290 -0.000000902 15 6 0.000000008 -0.000000378 -0.000000480 16 6 -0.000000021 -0.000000414 -0.000000363 17 6 -0.000000007 0.000000473 0.000000014 18 6 0.000000156 -0.000000274 -0.000000291 19 6 0.000000052 -0.000000377 -0.000000317 20 6 -0.000000041 0.000000506 -0.000000037 21 6 0.000000042 -0.000000906 0.000001208 22 6 0.000000109 -0.000000760 -0.000000480 23 6 0.000000002 0.000000077 -0.000000178 24 6 0.000000029 0.000000053 -0.000000283 25 6 0.000000009 -0.000000174 0.000001416 26 6 0.000000127 -0.000000177 -0.000000288 27 6 0.000000031 0.000000571 -0.000000102 28 6 0.000000049 0.000000170 -0.000000316 29 6 0.000000111 0.000000825 0.000000156 30 6 0.000000117 0.000000650 -0.000000028 31 6 -0.000000491 0.000000762 0.000000355 32 1 0.000000141 -0.000000468 -0.000000729 33 1 -0.000000119 -0.000000486 0.000000452 34 1 0.000000001 -0.000000832 0.000000185 35 1 0.000000095 0.000000630 -0.000000765 36 1 0.000000136 0.000000422 -0.000000954 37 1 0.000000182 0.000000202 -0.000001290 38 1 -0.000000081 0.000000409 0.000000506 39 1 -0.000000044 0.000000791 0.000000102 40 1 0.000000104 -0.000000717 -0.000000404 41 1 -0.000000035 0.000000881 -0.000000012 42 1 -0.000000150 -0.000001070 0.000001026 43 1 0.000000116 -0.000001049 -0.000000551 44 1 -0.000000318 0.000000305 0.000001790 45 1 0.000000081 -0.000000581 -0.000000406 46 1 -0.000000028 0.000000701 -0.000000047 47 1 -0.000000036 -0.000000076 -0.000000186 48 1 -0.000000107 0.000001202 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001790 RMS 0.000000513 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 0.000000046 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -4.05D-11 DEPred=-3.63D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.15550573D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390890D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 -0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 -0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 -0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 -0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 -0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 -0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 -0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 -0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94473 0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 -0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93100 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 -0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 -0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 -0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 -0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 -0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 -0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05250 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 -0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 0.00000 0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 -0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 -0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 -0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 -0.00000 0.00000 -0.00000 -0.00000 2.10118 A77 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12695 D3 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D5 -2.79238 -0.00000 0.00000 0.00000 0.00000 -2.79238 D6 -0.71241 -0.00000 0.00000 0.00000 0.00000 -0.71241 D7 1.41114 0.00000 0.00000 0.00000 0.00000 1.41114 D8 3.10117 0.00000 0.00000 0.00001 0.00001 3.10118 D9 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D10 -0.99656 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 0.00000 0.01473 D103 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-7.606483D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740237 -1.726746 2.571930 2 9 0 -3.562981 -1.071725 1.753734 3 9 0 -7.004196 -1.083814 -1.411487 4 8 0 -0.860878 0.258415 -1.269415 5 7 0 -2.103430 2.031829 0.710574 6 7 0 1.541891 -1.033037 0.241344 7 7 0 -1.798950 2.729489 -0.403101 8 7 0 -3.482857 3.731129 0.711411 9 7 0 8.620896 0.986252 -1.665578 10 6 0 -1.547673 -0.221137 -0.144942 11 6 0 -0.889171 -1.576775 0.259130 12 6 0 -1.407269 0.798712 1.007970 13 6 0 -3.027267 -0.455961 -0.471874 14 6 0 -0.801488 -2.524483 -0.938168 15 6 0 0.471838 -1.400776 0.874597 16 6 0 -3.961824 -0.867178 0.477998 17 6 0 -3.505991 -0.269882 -1.770080 18 6 0 2.641008 -0.979587 1.066897 19 6 0 -5.299327 -1.084659 0.194714 20 6 0 -4.839769 -0.476106 -2.105830 21 6 0 -3.110389 2.639885 1.357013 22 6 0 2.392176 -1.322891 2.372482 23 6 0 -5.716761 -0.880290 -1.111850 24 6 0 3.933570 -0.568408 0.501220 25 6 0 -2.655833 3.736679 -0.358000 26 6 0 5.117447 -0.612714 1.250855 27 6 0 3.990419 -0.117228 -0.824679 28 6 0 6.322798 -0.213577 0.698919 29 6 0 5.191535 0.283522 -1.386913 30 6 0 6.367413 0.238954 -0.627050 31 6 0 7.609972 0.651041 -1.200498 32 1 0 -1.538715 -2.019651 1.021255 33 1 0 -0.345884 1.022458 1.144155 34 1 0 -1.815364 0.405585 1.939290 35 1 0 -0.137771 -2.107005 -1.696575 36 1 0 -1.789404 -2.680589 -1.379120 37 1 0 -0.406972 -3.493566 -0.621793 38 1 0 -1.036868 1.216787 -1.329821 39 1 0 -2.794846 0.038100 -2.528392 40 1 0 -5.988628 -1.401940 0.967918 41 1 0 -5.200524 -0.328859 -3.117455 42 1 0 -3.527657 2.261451 2.279964 43 1 0 3.074635 -1.355160 3.209621 44 1 0 -2.674795 4.499362 -1.124223 45 1 0 5.104019 -0.969971 2.275521 46 1 0 3.073656 -0.085944 -1.403037 47 1 0 7.234549 -0.252393 1.285449 48 1 0 5.227021 0.633218 -2.413305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429016 0.000000 3 F 8.732537 4.675545 0.000000 4 O 4.610896 4.267326 6.289843 0.000000 5 N 5.067343 3.584762 6.182870 2.934159 0.000000 6 N 2.560373 5.324335 8.704598 3.118259 4.785597 7 N 5.929275 4.713064 6.530904 2.781489 1.348967 8 N 7.147339 4.915310 6.331682 4.781024 2.188708 9 N 9.349953 12.820836 15.763668 9.517916 11.034060 10 C 3.857821 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358262 2.388551 3.834090 12 C 3.665472 2.949881 6.381479 2.403529 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905298 14 C 3.915876 4.121005 6.385385 2.803172 5.017308 15 C 1.749067 4.142574 7.824176 3.020899 4.294378 16 C 5.218504 1.352190 3.587912 3.733133 3.451371 17 C 6.245475 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242573 9.959077 4.387962 5.630745 19 C 6.522251 2.333582 2.342320 4.862854 4.493591 20 C 7.387963 4.108672 2.352906 4.131668 4.659337 21 C 5.947336 3.760090 6.057413 4.198788 1.342230 22 C 1.712244 5.992481 10.132491 5.132865 5.850346 23 C 7.481948 3.589845 1.337420 4.990098 4.985763 24 C 3.978311 7.617112 11.115701 5.177404 6.576505 25 C 7.068719 5.329455 6.576872 4.018813 2.086508 26 C 4.705983 8.707090 12.419510 6.546067 7.708863 27 C 4.969022 8.038229 11.052610 4.886100 6.641569 28 C 6.079707 9.978862 13.521091 7.463398 8.720281 29 C 6.287104 9.399038 12.272167 6.053606 7.789258 30 C 6.764803 10.295569 13.459754 7.256804 8.761211 31 C 8.190136 11.684617 14.718292 8.480224 9.995446 32 H 2.772005 2.352178 6.055204 3.300942 4.102427 33 H 3.282731 3.886760 7.436451 2.583467 2.072628 34 H 3.387944 2.295875 6.353738 3.350895 2.058493 35 H 4.374429 4.970765 6.948092 2.510092 5.175725 36 H 4.787452 3.943195 5.453878 3.084144 5.164525 37 H 3.825913 4.633448 7.067807 3.834424 5.931540 38 H 5.200591 4.596395 6.395971 0.976267 2.442347 39 H 6.451726 4.489805 4.497199 2.318144 3.865736 40 H 6.925025 2.571052 2.606559 5.835774 5.191508 41 H 8.343610 5.192482 2.594902 4.753175 5.460645 42 H 5.848579 3.374646 6.074861 4.870519 2.131697 43 H 2.448293 6.801315 11.091036 6.176864 6.673026 44 H 8.005524 6.333129 7.070933 4.614868 3.127565 45 H 4.438825 8.683290 12.657641 7.046666 7.962863 46 H 4.892590 7.414979 10.127137 3.951834 5.979509 47 H 6.782687 10.838692 14.515735 8.504363 9.630472 48 H 7.110079 9.875990 12.391711 6.205761 8.090132 6 7 8 9 10 6 N 0.000000 7 N 5.072783 0.000000 8 N 6.940196 2.254099 0.000000 9 N 7.604353 10.639827 12.636663 0.000000 10 C 3.217732 2.972538 4.483156 10.352290 0.000000 11 C 2.491190 4.450860 5.924999 10.035685 1.560337 12 C 3.555357 2.423311 3.604869 10.380131 1.545644 13 C 4.660354 3.414759 4.374865 11.797653 1.533371 14 C 3.017795 5.374518 7.003109 10.081453 2.547822 15 C 1.296632 4.883449 6.480948 8.863269 2.551358 16 C 5.511296 4.288400 4.629074 12.897866 2.575568 17 C 5.487198 3.711986 4.708123 12.192218 2.545282 18 C 1.375665 5.969202 7.734271 6.862215 4.425929 19 C 6.841571 5.211309 5.172848 14.195843 3.864705 20 C 6.822388 4.735155 5.242030 13.547022 3.840311 21 C 6.031482 2.196793 1.321494 12.226757 3.589345 22 C 2.312736 6.456871 7.925799 7.773996 4.803509 23 C 7.385289 5.374204 5.438731 14.469243 4.330207 24 C 2.450213 6.675006 8.575172 5.392866 5.530112 25 C 6.382028 1.323146 1.351902 11.680720 4.115546 26 C 3.739035 7.857635 9.650139 4.830779 6.820953 27 C 2.823189 6.465162 8.545132 4.833849 5.580618 28 C 4.872162 8.708552 10.569377 3.508802 7.915584 29 C 4.207666 7.471113 9.567342 3.511694 6.871252 30 C 5.065346 8.540633 10.536346 2.591366 7.943091 31 C 6.460389 9.668691 11.670183 1.162168 9.259446 32 H 3.327432 4.964961 6.078418 10.930335 2.143536 33 H 2.933227 2.723850 4.167105 9.396758 2.156988 34 H 4.027879 3.299636 3.917584 11.056571 2.192821 35 H 2.780324 5.274871 7.146454 9.288888 2.819909 36 H 4.054363 5.497422 6.953290 11.040930 2.762342 37 H 3.255346 6.380583 7.964592 10.132159 3.498196 38 H 3.765669 1.930762 4.058498 9.666348 1.931964 39 H 5.256049 3.571028 4.960660 11.487497 2.702495 40 H 7.574477 6.041671 5.717786 15.035855 4.728090 41 H 7.565550 5.319014 5.839015 13.959552 4.710707 42 H 6.380434 3.225884 2.149958 12.836696 3.995466 43 H 3.356149 7.313546 8.666723 7.746663 5.822785 44 H 7.088910 2.102278 2.147719 11.841775 4.951011 45 H 4.102513 8.277198 9.913689 5.632716 7.117893 46 H 2.438704 5.715665 7.875836 5.656006 4.791425 47 H 5.840027 9.661621 11.448177 3.487801 8.898000 48 H 4.837742 7.602601 9.758221 3.493152 7.195267 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522310 2.527556 0.000000 14 C 1.529497 3.898468 3.074135 0.000000 15 C 1.504035 2.895959 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394543 3.839258 4.483233 17 C 3.559973 3.641990 1.396117 3.617960 4.908804 18 C 3.670325 4.422032 5.896724 4.272911 2.218035 19 C 4.437995 4.399612 2.449868 4.856652 5.819666 20 C 4.734103 4.806555 2.440365 4.676216 6.160448 21 C 4.890744 2.532265 3.596665 6.104881 5.421440 22 C 3.911260 4.560578 6.181609 4.754336 2.436683 23 C 5.066587 5.087673 2.796963 5.185889 6.520402 24 C 4.932975 5.536277 7.029424 5.321545 3.579921 25 C 5.633359 3.472238 4.210601 6.555710 6.139630 26 C 6.163797 6.680047 8.326388 6.593972 4.726975 27 C 5.207237 5.773437 7.034709 5.363779 4.112838 28 C 7.352838 7.802190 9.426199 7.666537 5.972774 29 C 6.568497 7.038828 8.302581 6.633445 5.497893 30 C 7.532609 7.964439 9.421624 7.689377 6.300909 31 C 8.906689 9.284921 10.719477 8.994744 7.711609 32 H 1.094934 2.821458 2.624947 2.153531 2.108753 33 H 2.799007 1.093227 3.462237 4.138168 2.571652 34 H 2.758717 1.090160 2.832787 4.230012 3.102870 35 H 2.161141 4.167659 3.546129 1.090867 2.735198 36 H 2.170873 4.236717 2.702660 1.093063 3.439532 37 H 2.163939 4.698976 4.014408 1.093096 2.718688 38 H 3.217230 2.403591 2.737855 3.769071 3.739958 39 H 3.742953 3.874243 2.127765 3.615123 4.931726 40 H 5.151447 5.082649 3.426008 5.639120 6.461140 41 H 5.616617 5.716584 3.426120 5.377878 7.018630 42 H 5.077140 2.872911 3.899657 6.379148 5.602046 43 H 4.946339 5.438188 7.182978 5.796188 3.496994 44 H 6.482404 4.455074 5.010491 7.271746 6.979127 45 H 6.352352 6.865260 8.598268 6.900675 4.858527 46 H 4.548557 5.164713 6.182656 4.602099 3.699439 47 H 8.294706 8.709927 10.413188 8.642034 6.871815 48 H 7.030916 7.466345 8.549195 6.963478 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629995 6.807182 0.000000 19 C 1.384363 2.782145 7.988784 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714445 4.289750 6.801714 4.473769 4.969047 22 C 6.646056 7.284094 1.372708 7.997415 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901078 7.784278 1.469617 9.252396 9.152961 25 C 4.857984 4.332352 7.233949 5.526197 5.056881 26 C 9.115658 9.143701 2.510216 10.480808 10.508670 27 C 8.093056 7.557330 2.478433 9.395448 8.929857 28 C 10.307737 10.134309 3.778591 11.665624 11.512534 29 C 9.412013 8.723534 3.757900 10.697273 10.085680 30 C 10.446903 9.952364 4.270877 11.770304 11.326916 31 C 11.791047 11.168579 5.700054 13.099971 12.533400 32 H 2.737659 3.837110 4.307425 3.962269 4.801890 33 H 4.133946 4.488784 3.596621 5.466075 5.744832 34 H 2.891815 4.132058 4.747529 4.171614 5.127124 35 H 4.570483 3.837360 4.077924 5.591406 4.993606 36 H 3.384782 2.985135 5.339004 4.164553 3.833090 37 H 4.554605 4.616776 4.296737 5.514042 5.563913 38 H 4.020757 2.915576 4.908675 5.078328 4.234399 39 H 3.349589 1.084259 6.596234 3.866306 2.150506 40 H 2.152655 3.865446 8.640532 1.083350 3.409541 41 H 3.840761 2.165719 8.911895 3.398744 1.084071 42 H 3.636469 4.776084 7.073068 4.322445 5.333952 43 H 7.563838 8.323454 2.218187 8.904272 9.574160 44 H 5.746591 4.884026 7.942145 6.309441 5.514159 45 H 9.242898 9.538831 2.743590 10.610020 10.877457 46 H 7.324383 6.592443 2.662020 8.582370 7.954146 47 H 11.242273 11.166725 4.655877 12.608743 12.543523 48 H 9.749138 8.803115 4.626057 10.979839 10.132394 21 22 23 24 25 21 C 0.000000 22 C 6.856602 0.000000 23 C 5.027931 8.836930 0.000000 24 C 7.787354 2.539047 9.789185 0.000000 25 C 2.085868 7.650959 5.590525 7.917844 0.000000 26 C 8.848048 3.031419 11.092071 1.401956 9.051492 27 C 7.923567 3.772246 9.741359 1.401714 7.696951 28 C 9.877264 4.413749 12.193210 2.423510 9.865972 29 C 9.055579 4.954799 10.973653 2.423491 8.635053 30 C 9.976457 5.219105 12.145576 2.801503 9.681190 31 C 11.199218 6.624801 13.414717 4.230701 10.752567 32 H 4.928911 4.214641 4.827458 5.685283 6.023755 33 H 3.209963 3.808730 6.128322 4.610634 3.867729 34 H 2.647307 4.569319 5.117014 6.005576 4.132810 35 H 6.379171 4.855172 5.742113 4.875797 6.502389 36 H 6.126897 5.779574 4.328584 6.383527 6.555510 37 H 6.988803 4.638183 5.938286 5.353318 7.576504 38 H 3.680186 5.649367 5.132899 5.589712 3.148863 39 H 4.686707 7.264713 3.374555 7.403916 4.290620 40 H 4.977148 8.498054 2.161357 9.968078 6.266656 41 H 5.762201 9.422133 2.143135 9.827708 5.533411 42 H 1.081279 6.921018 5.115381 8.175691 3.145668 43 H 7.592566 1.080552 9.807612 2.948251 8.455353 44 H 3.131122 8.473475 6.180159 8.484977 1.081269 45 H 9.019492 2.736430 11.338943 2.163181 9.450042 46 H 7.300029 4.031004 8.831037 2.144392 6.966462 47 H 10.741886 5.077025 13.186270 3.407542 10.790424 48 H 9.367732 5.896309 11.124337 3.407547 8.717519 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717376 3.719226 2.451972 2.453294 1.429199 32 H 6.807105 6.131721 8.072744 7.510004 8.386004 33 H 5.703784 4.896807 6.796862 6.133135 6.987088 34 H 7.040933 6.451354 8.255396 7.757266 8.577395 35 H 6.207863 4.664908 7.145797 5.849104 6.997487 36 H 7.674469 6.347013 8.729961 7.584164 8.696149 37 H 6.505792 5.547780 7.602132 6.796697 7.734599 38 H 6.919722 5.225741 7.767007 6.298194 7.501561 39 H 8.792647 6.997612 9.675242 8.071276 9.359617 40 H 11.137676 10.219846 12.371571 11.549115 12.566153 41 H 11.208177 9.474969 12.139396 10.552947 11.846590 42 H 9.168299 8.474573 10.278955 9.663462 10.509692 43 H 2.925931 4.318184 4.261150 5.319274 5.301286 44 H 9.617346 8.113428 10.319512 8.928688 10.007986 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406262 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302469 3.269920 0.000000 34 H 9.937579 2.607890 1.781051 0.000000 35 H 8.238958 3.058901 4.231619 4.727255 0.000000 36 H 9.973963 2.502295 4.707784 4.531775 1.776983 37 H 9.043453 2.480499 4.849410 4.872997 1.774874 38 H 8.666292 4.031617 2.576001 3.457050 3.462727 39 H 10.507103 4.290943 4.522607 4.588531 3.514746 40 H 13.922595 4.492898 6.144047 4.650466 6.467547 41 H 12.990139 5.778974 6.599614 6.129387 5.550871 42 H 11.779380 4.885496 3.598450 2.547988 6.810844 43 H 6.636510 5.149125 4.649641 5.350332 5.912324 44 H 10.981431 6.956384 4.760066 5.184858 7.099871 45 H 4.581504 6.841121 5.911955 7.062795 6.674336 46 H 4.600253 5.557911 4.405678 5.942665 3.805800 47 H 2.671528 8.953388 7.688184 9.097327 8.165975 48 H 2.673887 8.037979 6.623013 8.282034 6.066590 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969671 4.804737 0.000000 39 H 3.118174 4.670088 2.432358 0.000000 40 H 4.977650 6.169033 6.054524 4.949560 0.000000 41 H 4.493126 6.262734 4.787556 2.503785 4.296845 42 H 6.390163 7.160943 4.508425 5.347952 4.604159 43 H 6.817050 5.601259 6.642732 8.325669 9.336495 44 H 7.238826 8.323603 3.674286 4.678565 7.084060 45 H 7.987609 6.718183 7.449221 9.299777 11.177801 46 H 5.511997 4.933254 4.312641 5.976715 9.459294 47 H 9.717396 8.516784 8.798548 10.733989 13.276847 48 H 7.828224 7.209836 6.383635 8.044735 11.889714 41 42 43 44 45 41 H 0.000000 42 H 6.216134 0.000000 43 H 10.467255 7.585143 0.000000 44 H 5.802068 4.162224 9.279740 0.000000 45 H 11.648125 9.216721 2.267006 10.098605 0.000000 46 H 8.453419 7.915307 4.784090 7.358496 4.293677 47 H 13.191756 11.096555 4.714172 11.250813 2.456485 48 H 10.495481 10.065898 6.340639 8.890866 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1743237820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 997. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1621 723. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 997. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 3307 2883. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000247 -0.000000925 -0.000000457 2 9 0.000000056 -0.000000891 -0.000000370 3 9 -0.000000090 0.000000099 -0.000000327 4 8 0.000000048 0.000000388 0.000000228 5 7 -0.000000232 -0.000000423 0.000001109 6 7 0.000000069 -0.000000056 -0.000000465 7 7 -0.000000006 0.000000075 0.000001081 8 7 -0.000000063 -0.000000781 0.000001624 9 7 -0.000000209 0.000001087 0.000000318 10 6 -0.000000174 0.000000000 -0.000000142 11 6 0.000000109 -0.000000295 -0.000000661 12 6 -0.000000039 -0.000000583 0.000000344 13 6 -0.000000051 -0.000000024 0.000000077 14 6 0.000000066 0.000000397 -0.000000850 15 6 0.000000114 -0.000000184 -0.000000547 16 6 0.000000285 -0.000000320 -0.000000300 17 6 0.000000019 0.000000451 0.000000047 18 6 0.000000102 -0.000000228 -0.000000248 19 6 0.000000017 -0.000000422 -0.000000259 20 6 0.000000127 0.000000565 -0.000000179 21 6 -0.000000302 -0.000000468 0.000000903 22 6 -0.000000024 -0.000000787 -0.000000581 23 6 0.000000039 0.000000060 -0.000000064 24 6 -0.000000001 -0.000000020 -0.000000193 25 6 -0.000000442 0.000000174 0.000001475 26 6 0.000000004 -0.000000156 -0.000000230 27 6 -0.000000036 0.000000492 -0.000000070 28 6 -0.000000007 0.000000035 -0.000000074 29 6 -0.000000156 0.000000857 -0.000000047 30 6 -0.000000150 0.000000550 0.000000125 31 6 0.000000401 0.000001052 -0.000000036 32 1 0.000000120 -0.000000510 -0.000000676 33 1 0.000000059 -0.000000453 0.000000424 34 1 0.000000004 -0.000000821 0.000000235 35 1 0.000000101 0.000000628 -0.000000779 36 1 0.000000133 0.000000407 -0.000000961 37 1 0.000000212 0.000000190 -0.000001290 38 1 -0.000000149 0.000000460 0.000000513 39 1 -0.000000083 0.000000808 0.000000065 40 1 0.000000092 -0.000000725 -0.000000381 41 1 -0.000000051 0.000000877 -0.000000013 42 1 -0.000000012 -0.000001085 0.000000831 43 1 0.000000099 -0.000001073 -0.000000547 44 1 -0.000000278 0.000000249 0.000001821 45 1 0.000000098 -0.000000561 -0.000000419 46 1 -0.000000062 0.000000735 -0.000000058 47 1 0.000000065 -0.000000081 -0.000000156 48 1 -0.000000070 0.000001235 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001821 RMS 0.000000516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000060 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=-7.61D-12 R=-1.91D+00 Trust test=-1.91D+00 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-4.28445262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 -0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 -0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -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 0.000037 0.000004 NO Predicted change in Energy=-1.353913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726689 2.571945 2 9 0 -3.562990 -1.071733 1.753725 3 9 0 -7.004177 -1.083846 -1.411526 4 8 0 -0.860874 0.258451 -1.269392 5 7 0 -2.103465 2.031835 0.710600 6 7 0 1.541900 -1.033023 0.241347 7 7 0 -1.798980 2.729513 -0.403063 8 7 0 -3.482932 3.731103 0.711425 9 7 0 8.620924 0.986163 -1.665615 10 6 0 -1.547674 -0.221117 -0.144929 11 6 0 -0.889163 -1.576752 0.259138 12 6 0 -1.407289 0.798726 1.007992 13 6 0 -3.027263 -0.455952 -0.471874 14 6 0 -0.801473 -2.524454 -0.938164 15 6 0 0.471845 -1.400745 0.874605 16 6 0 -3.961824 -0.867184 0.477987 17 6 0 -3.505977 -0.269872 -1.770084 18 6 0 2.641018 -0.979566 1.066900 19 6 0 -5.299322 -1.084678 0.194690 20 6 0 -4.839750 -0.476109 -2.105847 21 6 0 -3.110452 2.639861 1.357023 22 6 0 2.392182 -1.322846 2.372491 23 6 0 -5.716747 -0.880308 -1.111877 24 6 0 3.933582 -0.568408 0.501216 25 6 0 -2.655887 3.736682 -0.357969 26 6 0 5.117460 -0.612715 1.250850 27 6 0 3.990434 -0.117250 -0.824690 28 6 0 6.322815 -0.213601 0.698906 29 6 0 5.191555 0.283480 -1.386932 30 6 0 6.367434 0.238908 -0.627070 31 6 0 7.609997 0.650972 -1.200527 32 1 0 -1.538704 -2.019636 1.021261 33 1 0 -0.345908 1.022485 1.144183 34 1 0 -1.815384 0.405588 1.939308 35 1 0 -0.137762 -2.106966 -1.696571 36 1 0 -1.789389 -2.680570 -1.379114 37 1 0 -0.406945 -3.493534 -0.621795 38 1 0 -1.036875 1.216822 -1.329792 39 1 0 -2.794829 0.038121 -2.528389 40 1 0 -5.988626 -1.401971 0.967887 41 1 0 -5.200497 -0.328862 -3.117474 42 1 0 -3.527729 2.261408 2.279962 43 1 0 3.074640 -1.355107 3.209630 44 1 0 -2.674852 4.499373 -1.124185 45 1 0 5.104030 -0.969957 2.275521 46 1 0 3.073671 -0.085964 -1.403047 47 1 0 7.234566 -0.252419 1.285434 48 1 0 5.227043 0.633159 -2.413329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429023 0.000000 3 F 8.732542 4.675546 0.000000 4 O 4.610880 4.267325 6.289843 0.000000 5 N 5.067323 3.584754 6.182868 2.934159 0.000000 6 N 2.560374 5.324349 8.704597 3.118263 4.785628 7 N 5.929253 4.713061 6.530909 2.781494 1.348967 8 N 7.147322 4.915286 6.331652 4.781018 2.188708 9 N 9.349954 12.820865 15.763669 9.517933 11.034144 10 C 3.857810 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358260 2.388551 3.834090 12 C 3.665454 2.949879 6.381481 2.403527 1.446949 13 C 5.007363 2.370545 4.134373 2.416537 2.905294 14 C 3.915887 4.121000 6.385370 2.803177 5.017307 15 C 1.749068 4.142583 7.824175 3.020893 4.294383 16 C 5.218507 1.352190 3.587912 3.733132 3.451365 17 C 6.245470 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242591 9.959078 4.387960 5.630773 19 C 6.522256 2.333582 2.342320 4.862854 4.493586 20 C 7.387961 4.108671 2.352906 4.131669 4.659336 21 C 5.947321 3.760066 6.057388 4.198782 1.342230 22 C 1.712244 5.992496 10.132495 5.132853 5.850351 23 C 7.481951 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617133 11.115702 5.177408 6.576553 25 C 7.068699 5.329442 6.576860 4.018812 2.086508 26 C 4.705983 8.707112 12.419512 6.546069 7.708909 27 C 4.969022 8.038252 11.052608 4.886113 6.641633 28 C 6.079708 9.978887 13.521093 7.463405 8.720339 29 C 6.287104 9.399063 12.272166 6.053622 7.789333 30 C 6.764804 10.295595 13.459755 7.256817 8.761282 31 C 8.190138 11.684646 14.718294 8.480239 9.995525 32 H 2.772008 2.352181 6.055208 3.300943 4.102424 33 H 3.282709 3.886761 7.436452 2.583463 2.072628 34 H 3.387927 2.295876 6.353745 3.350894 2.058493 35 H 4.374440 4.970759 6.948069 2.510094 5.175725 36 H 4.787460 3.943184 5.453860 3.084157 5.164524 37 H 3.825931 4.633448 7.067796 3.834427 5.931539 38 H 5.200571 4.596392 6.395970 0.976267 2.442348 39 H 6.451718 4.489805 4.497199 2.318146 3.865738 40 H 6.925033 2.571051 2.606560 5.835774 5.191502 41 H 8.343607 5.192482 2.594902 4.753176 5.460645 42 H 5.848567 3.374611 6.074824 4.870509 2.131696 43 H 2.448292 6.801330 11.091042 6.176850 6.673028 44 H 8.005503 6.333118 7.070923 4.614869 3.127565 45 H 4.438825 8.683310 12.657645 7.046664 7.962897 46 H 4.892590 7.415000 10.127134 3.951851 5.979574 47 H 6.782687 10.838718 14.515739 8.504368 9.630529 48 H 7.110080 9.876016 12.391709 6.205782 8.090215 6 7 8 9 10 6 N 0.000000 7 N 5.072812 0.000000 8 N 6.940231 2.254099 0.000000 9 N 7.604353 10.639911 12.636785 0.000000 10 C 3.217743 2.972541 4.483147 10.352314 0.000000 11 C 2.491190 4.450864 5.924991 10.035684 1.560337 12 C 3.555385 2.423311 3.604869 10.380191 1.545644 13 C 4.660359 3.414762 4.374844 11.797668 1.533370 14 C 3.017782 5.374524 7.003096 10.081427 2.547822 15 C 1.296631 4.883453 6.480953 8.863269 2.551358 16 C 5.511304 4.288400 4.629047 12.897886 2.575567 17 C 5.487196 3.711993 4.708102 12.192222 2.545281 18 C 1.375665 5.969224 7.734309 6.862216 4.425937 19 C 6.841576 5.211310 5.172817 14.195857 3.864704 20 C 6.822384 4.735162 5.242004 13.547021 3.840310 21 C 6.031517 2.196793 1.321494 12.226866 3.589335 22 C 2.312736 6.456868 7.925813 7.773998 4.803506 23 C 7.385289 5.374209 5.438701 14.469248 4.330206 24 C 2.450213 6.675048 8.575236 5.392867 5.530125 25 C 6.382060 1.323146 1.351902 11.680829 4.115543 26 C 3.739035 7.857675 9.650206 4.830780 6.820965 27 C 2.823189 6.465225 8.545214 4.833850 5.580637 28 C 4.872162 8.708605 10.569462 3.508803 7.915600 29 C 4.207666 7.471188 9.567441 3.511695 6.871274 30 C 5.065346 8.540702 10.536446 2.591367 7.943111 31 C 6.460390 9.668770 11.670297 1.162168 9.259469 32 H 3.327431 4.964962 6.078406 10.930333 2.143536 33 H 2.933265 2.723845 4.167111 9.396827 2.156988 34 H 4.027906 3.299636 3.917584 11.056629 2.192822 35 H 2.780315 5.274877 7.146444 9.288864 2.819907 36 H 4.054354 5.497432 6.953272 11.040907 2.762345 37 H 3.255323 6.380589 7.964581 10.132110 3.498197 38 H 3.765682 1.930768 4.058494 9.666388 1.931964 39 H 5.256045 3.571038 4.960645 11.487497 2.702495 40 H 7.574484 6.041671 5.717755 15.035872 4.728089 41 H 7.565544 5.319022 5.838990 13.959544 4.710706 42 H 6.380467 3.225883 2.149958 12.836806 3.995452 43 H 3.356148 7.313538 8.666736 7.746665 5.822782 44 H 7.088941 2.102278 2.147719 11.841889 4.951010 45 H 4.102513 8.277224 9.913743 5.632717 7.117901 46 H 2.438704 5.715733 7.875915 5.656007 4.791447 47 H 5.840026 9.661671 11.448262 3.487802 8.898015 48 H 4.837742 7.602688 9.758330 3.493153 7.195292 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074129 0.000000 15 C 1.504035 2.895965 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839250 4.483237 17 C 3.559971 3.641992 1.396117 3.617951 4.908801 18 C 3.670325 4.422056 5.896728 4.272903 2.218035 19 C 4.437994 4.399613 2.449868 4.856640 5.819669 20 C 4.734100 4.806557 2.440365 4.676203 6.160445 21 C 4.890736 2.532265 3.596643 6.104868 5.421446 22 C 3.911260 4.560582 6.181610 4.754337 2.436683 23 C 5.066585 5.087674 2.796963 5.185876 6.520401 24 C 4.932974 5.536315 7.029432 5.321529 3.579920 25 C 5.633357 3.472238 4.210591 6.555707 6.139634 26 C 6.163796 6.680082 8.326396 6.593959 4.726975 27 C 5.207236 5.773487 7.034720 5.363757 4.112838 28 C 7.352836 7.802234 9.426209 7.666519 5.972774 29 C 6.568496 7.038884 8.302594 6.633420 5.497893 30 C 7.532608 7.964492 9.421637 7.689354 6.300909 31 C 8.906688 9.284979 10.719492 8.994720 7.711610 32 H 1.094934 2.821455 2.624951 2.153531 2.108754 33 H 2.799011 1.093227 3.462237 4.138174 2.571660 34 H 2.758718 1.090160 2.832790 4.230012 3.102877 35 H 2.161141 4.167662 3.546117 1.090867 2.735200 36 H 2.170873 4.236717 2.702655 1.093063 3.439531 37 H 2.163939 4.698978 4.014405 1.093096 2.718685 38 H 3.217230 2.403591 2.737853 3.769075 3.739954 39 H 3.742951 3.874246 2.127766 3.615117 4.931720 40 H 5.151445 5.082649 3.426008 5.639109 6.461144 41 H 5.616613 5.716586 3.426120 5.377865 7.018625 42 H 5.077128 2.872910 3.899629 6.379128 5.602052 43 H 4.946339 5.438188 7.182978 5.796190 3.496994 44 H 6.482404 4.455074 5.010484 7.271746 6.979130 45 H 6.352352 6.865286 8.598274 6.900667 4.858527 46 H 4.548556 5.164764 6.182667 4.602075 3.699439 47 H 8.294704 8.709968 10.413199 8.642017 6.871814 48 H 7.030915 7.466406 8.549210 6.963450 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630005 6.807179 0.000000 19 C 1.384363 2.782145 7.988791 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714419 4.289730 6.801752 4.473741 4.969025 22 C 6.646063 7.284090 1.372708 7.997422 8.548293 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901091 7.784277 1.469617 9.252406 9.152958 25 C 4.857971 4.332344 7.233979 5.526183 5.056871 26 C 9.115671 9.143700 2.510216 10.480819 10.508668 27 C 8.093070 7.557331 2.478433 9.395458 8.929854 28 C 10.307753 10.134310 3.778591 11.665636 11.512532 29 C 9.412029 8.723535 3.757901 10.697284 10.085677 30 C 10.446920 9.952366 4.270877 11.770317 11.326914 31 C 11.791066 11.168582 5.700055 13.099985 12.533399 32 H 2.737663 3.837113 4.307424 3.962273 4.801893 33 H 4.133946 4.488784 3.596652 5.466076 5.744832 34 H 2.891818 4.132063 4.747553 4.171619 5.127130 35 H 4.570471 3.837342 4.077919 5.591390 4.993584 36 H 3.384769 2.985129 5.338998 4.164536 3.833078 37 H 4.554602 4.616770 4.296719 5.514036 5.563904 38 H 4.020755 2.915576 4.908681 5.078327 4.234399 39 H 3.349589 1.084259 6.596228 3.866306 2.150505 40 H 2.152655 3.865446 8.640542 1.083350 3.409542 41 H 3.840761 2.165719 8.911889 3.398744 1.084071 42 H 3.636432 4.776057 7.073109 4.322405 5.333921 43 H 7.563846 8.323449 2.218187 8.904281 9.574158 44 H 5.746581 4.884021 7.942172 6.309430 5.514152 45 H 9.242911 9.538830 2.743591 10.610031 10.877455 46 H 7.324396 6.592444 2.662020 8.582378 7.954142 47 H 11.242289 11.166726 4.655877 12.608756 12.543522 48 H 9.749154 8.803117 4.626057 10.979849 10.132391 21 22 23 24 25 21 C 0.000000 22 C 6.856618 0.000000 23 C 5.027905 8.836933 0.000000 24 C 7.787414 2.539048 9.789188 0.000000 25 C 2.085868 7.650963 5.590513 7.917898 0.000000 26 C 8.848111 3.031420 11.092075 1.401956 9.051546 27 C 7.923643 3.772246 9.741361 1.401714 7.697026 28 C 9.877343 4.413750 12.193215 2.423510 9.866044 29 C 9.055669 4.954799 10.973655 2.423491 8.635144 30 C 9.976548 5.219106 12.145580 2.801503 9.681278 31 C 11.199320 6.624802 13.414722 4.230702 10.752668 32 H 4.928898 4.214642 4.827461 5.685282 6.023750 33 H 3.209971 3.808734 6.128323 4.610682 3.867730 34 H 2.647307 4.569326 5.117020 6.005613 4.132810 35 H 6.379161 4.855175 5.742093 4.875785 6.502387 36 H 6.126878 5.779574 4.328568 6.383515 6.555508 37 H 6.988792 4.638183 5.938277 5.353288 7.576501 38 H 3.680182 5.649358 5.132898 5.589730 3.148863 39 H 4.686693 7.264705 3.374555 7.403911 4.290616 40 H 4.977119 8.498065 2.161358 9.968090 6.266642 41 H 5.762181 9.422128 2.143135 9.827701 5.533404 42 H 1.081279 6.921039 5.115344 8.175755 3.145668 43 H 7.592581 1.080552 9.807616 2.948252 8.455355 44 H 3.131122 8.473477 6.180150 8.485030 1.081269 45 H 9.019543 2.736431 11.338947 2.163181 9.450082 46 H 7.300102 4.031004 8.831037 2.144392 6.966537 47 H 10.741965 5.077026 13.186275 3.407542 10.790495 48 H 9.367830 5.896310 11.124338 3.407547 8.717623 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131719 8.072742 7.510002 8.386002 33 H 5.703827 4.896869 6.796915 6.133202 6.987151 34 H 7.040969 6.451401 8.255439 7.757317 8.577446 35 H 6.207853 4.664886 7.145782 5.849079 6.997466 36 H 7.674457 6.346995 8.729945 7.584143 8.696130 37 H 6.505764 5.547739 7.602097 6.796651 7.734556 38 H 6.919737 5.225774 7.767030 6.298232 7.501594 39 H 8.792642 6.997609 9.675238 8.071273 9.359615 40 H 11.137690 10.219857 12.371586 11.549128 12.566168 41 H 11.208170 9.474960 12.139389 10.552937 11.846582 42 H 9.168367 8.474648 10.279038 9.663551 10.509785 43 H 2.925932 4.318184 4.261152 5.319275 5.301287 44 H 9.617399 8.113504 10.319583 8.928782 10.008077 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302536 3.269919 0.000000 34 H 9.937634 2.607887 1.781051 0.000000 35 H 8.238935 3.058901 4.231628 4.727257 0.000000 36 H 9.973941 2.502294 4.707789 4.531773 1.776983 37 H 9.043407 2.480501 4.849416 4.872997 1.774873 38 H 8.666330 4.031617 2.575997 3.457050 3.462729 39 H 10.507102 4.290946 4.522607 4.588536 3.514729 40 H 13.922612 4.492901 6.144048 4.650470 6.467531 41 H 12.990131 5.778977 6.599614 6.129393 5.550847 42 H 11.779484 4.885477 3.598459 2.547987 6.810828 43 H 6.636513 5.149127 4.649641 5.350336 5.912329 44 H 10.981536 6.956382 4.760066 5.184858 7.099871 45 H 4.581505 6.841120 5.911986 7.062822 6.674332 46 H 4.600254 5.557910 4.405742 5.942711 3.805774 47 H 2.671529 8.953386 7.688233 9.097369 8.165962 48 H 2.673887 8.037977 6.623085 8.282090 6.066561 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969681 4.804740 0.000000 39 H 3.118176 4.670083 2.432359 0.000000 40 H 4.977632 6.169026 6.054522 4.949560 0.000000 41 H 4.493116 6.262724 4.787556 2.503785 4.296846 42 H 6.390133 7.160925 4.508419 5.347932 4.604117 43 H 6.817052 5.601260 6.642720 8.325660 9.336508 44 H 7.238827 8.323603 3.674287 4.678564 7.084047 45 H 7.987602 6.718164 7.449228 9.299772 11.177816 46 H 5.511978 4.933212 4.312679 5.976712 9.459304 47 H 9.717381 8.516750 8.798569 10.733985 13.276864 48 H 7.828200 7.209786 6.383681 8.044734 11.889727 41 42 43 44 45 41 H 0.000000 42 H 6.216105 0.000000 43 H 10.467250 7.585166 0.000000 44 H 5.802063 4.162224 9.279738 0.000000 45 H 11.648120 9.216779 2.267008 10.098643 0.000000 46 H 8.453409 7.915377 4.784090 7.358573 4.293678 47 H 13.191750 11.096640 4.714174 11.250883 2.456484 48 H 10.495471 10.065993 6.340640 8.890975 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757734 0.0628112 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735971831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3407. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1634 1441. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3407. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1634 1441. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000090 -0.000000937 -0.000000802 2 9 0.000000059 -0.000000856 -0.000000356 3 9 0.000000083 0.000000136 -0.000000224 4 8 -0.000000075 0.000000401 0.000000065 5 7 -0.000000086 -0.000000478 0.000000837 6 7 0.000000112 0.000000063 -0.000000376 7 7 -0.000000162 0.000000003 0.000000945 8 7 -0.000000153 -0.000000409 0.000001371 9 7 -0.000000057 0.000001159 0.000000273 10 6 0.000000123 -0.000000114 0.000000045 11 6 0.000000022 -0.000000006 -0.000000469 12 6 -0.000000044 -0.000000409 0.000000359 13 6 0.000000013 0.000000016 -0.000000231 14 6 0.000000171 0.000000193 -0.000000956 15 6 0.000000039 -0.000000462 -0.000000387 16 6 -0.000000095 -0.000000528 -0.000000025 17 6 -0.000000031 0.000000479 -0.000000048 18 6 0.000000016 -0.000000303 -0.000000370 19 6 0.000000145 -0.000000356 -0.000000270 20 6 -0.000000134 0.000000481 0.000000004 21 6 -0.000000083 -0.000000720 0.000001184 22 6 0.000000202 -0.000000772 -0.000000464 23 6 0.000000060 0.000000122 -0.000000347 24 6 0.000000093 0.000000065 -0.000000230 25 6 -0.000000314 0.000000018 0.000001691 26 6 0.000000109 -0.000000206 -0.000000316 27 6 -0.000000010 0.000000606 -0.000000126 28 6 -0.000000030 0.000000098 -0.000000102 29 6 -0.000000004 0.000000802 0.000000119 30 6 -0.000000003 0.000000620 -0.000000017 31 6 -0.000000217 0.000000851 0.000000210 32 1 0.000000143 -0.000000448 -0.000000724 33 1 -0.000000070 -0.000000438 0.000000448 34 1 -0.000000019 -0.000000891 0.000000240 35 1 0.000000101 0.000000661 -0.000000766 36 1 0.000000124 0.000000433 -0.000000945 37 1 0.000000164 0.000000236 -0.000001279 38 1 -0.000000068 0.000000492 0.000000507 39 1 -0.000000013 0.000000793 0.000000119 40 1 0.000000082 -0.000000725 -0.000000408 41 1 -0.000000033 0.000000882 0.000000007 42 1 -0.000000156 -0.000001075 0.000001031 43 1 0.000000140 -0.000001012 -0.000000535 44 1 -0.000000260 0.000000239 0.000001783 45 1 0.000000079 -0.000000570 -0.000000423 46 1 -0.000000001 0.000000696 -0.000000043 47 1 0.000000037 -0.000000059 -0.000000182 48 1 -0.000000090 0.000001227 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001783 RMS 0.000000511 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 0.000000040 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= 2.82D-11 DEPred=-1.35D-11 R=-2.08D+00 Trust test=-2.08D+00 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.63852094D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390894D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 -0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 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0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 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 0.000031 0.000004 NO Predicted change in Energy=-9.622343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740238 -1.726737 2.571932 2 9 0 -3.562984 -1.071726 1.753733 3 9 0 -7.004193 -1.083820 -1.411494 4 8 0 -0.860877 0.258420 -1.269412 5 7 0 -2.103435 2.031830 0.710578 6 7 0 1.541892 -1.033034 0.241345 7 7 0 -1.798954 2.729493 -0.403096 8 7 0 -3.482868 3.731126 0.711413 9 7 0 8.620900 0.986239 -1.665583 10 6 0 -1.547673 -0.221134 -0.144940 11 6 0 -0.889170 -1.576771 0.259132 12 6 0 -1.407272 0.798714 1.007974 13 6 0 -3.027267 -0.455960 -0.471874 14 6 0 -0.801486 -2.524479 -0.938166 15 6 0 0.471839 -1.400771 0.874598 16 6 0 -3.961824 -0.867179 0.477996 17 6 0 -3.505989 -0.269881 -1.770081 18 6 0 2.641010 -0.979584 1.066898 19 6 0 -5.299326 -1.084662 0.194710 20 6 0 -4.839766 -0.476107 -2.105833 21 6 0 -3.110399 2.639882 1.357014 22 6 0 2.392177 -1.322884 2.372484 23 6 0 -5.716759 -0.880293 -1.111855 24 6 0 3.933572 -0.568408 0.501219 25 6 0 -2.655840 3.736680 -0.357995 26 6 0 5.117449 -0.612716 1.250854 27 6 0 3.990420 -0.117230 -0.824680 28 6 0 6.322801 -0.213583 0.698916 29 6 0 5.191538 0.283518 -1.386915 30 6 0 6.367416 0.238947 -0.627053 31 6 0 7.609975 0.651031 -1.200503 32 1 0 -1.538714 -2.019648 1.021256 33 1 0 -0.345888 1.022462 1.144160 34 1 0 -1.815367 0.405585 1.939293 35 1 0 -0.137770 -2.107000 -1.696574 36 1 0 -1.789402 -2.680587 -1.379118 37 1 0 -0.406968 -3.493562 -0.621792 38 1 0 -1.036869 1.216792 -1.329817 39 1 0 -2.794843 0.038102 -2.528392 40 1 0 -5.988628 -1.401944 0.967913 41 1 0 -5.200519 -0.328861 -3.117458 42 1 0 -3.527668 2.261445 2.279963 43 1 0 3.074636 -1.355152 3.209622 44 1 0 -2.674802 4.499365 -1.124217 45 1 0 5.104022 -0.969973 2.275520 46 1 0 3.073657 -0.085944 -1.403037 47 1 0 7.234552 -0.252400 1.285445 48 1 0 5.227024 0.633213 -2.413307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429018 0.000000 3 F 8.732539 4.675545 0.000000 4 O 4.610894 4.267326 6.289843 0.000000 5 N 5.067341 3.584761 6.182870 2.934159 0.000000 6 N 2.560373 5.324337 8.704598 3.118260 4.785602 7 N 5.929273 4.713064 6.530906 2.781491 1.348967 8 N 7.147337 4.915306 6.331679 4.781023 2.188708 9 N 9.349953 12.820841 15.763668 9.517918 11.034073 10 C 3.857820 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104542 6.358262 2.388551 3.834090 12 C 3.665470 2.949881 6.381480 2.403529 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905297 14 C 3.915877 4.121005 6.385382 2.803173 5.017308 15 C 1.749067 4.142577 7.824176 3.020899 4.294379 16 C 5.218505 1.352190 3.587912 3.733133 3.451370 17 C 6.245474 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242577 9.959077 4.387962 5.630749 19 C 6.522252 2.333582 2.342320 4.862854 4.493591 20 C 7.387963 4.108672 2.352906 4.131668 4.659337 21 C 5.947335 3.760086 6.057410 4.198787 1.342230 22 C 1.712244 5.992485 10.132492 5.132864 5.850348 23 C 7.481949 3.589845 1.337420 4.990098 4.985763 24 C 3.978311 7.617116 11.115701 5.177405 6.576513 25 C 7.068716 5.329453 6.576872 4.018814 2.086508 26 C 4.705983 8.707094 12.419510 6.546068 7.708871 27 C 4.969022 8.038233 11.052609 4.886102 6.641577 28 C 6.079707 9.978867 13.521091 7.463400 8.720290 29 C 6.287104 9.399042 12.272166 6.053608 7.789269 30 C 6.764803 10.295574 13.459754 7.256806 8.761222 31 C 8.190137 11.684623 14.718293 8.480226 9.995458 32 H 2.772005 2.352179 6.055205 3.300942 4.102426 33 H 3.282728 3.886760 7.436451 2.583467 2.072628 34 H 3.387942 2.295875 6.353739 3.350895 2.058493 35 H 4.374430 4.970764 6.948089 2.510093 5.175725 36 H 4.787453 3.943194 5.453875 3.084146 5.164525 37 H 3.825915 4.633448 7.067804 3.834425 5.931540 38 H 5.200588 4.596395 6.395971 0.976268 2.442348 39 H 6.451725 4.489805 4.497199 2.318144 3.865737 40 H 6.925027 2.571052 2.606559 5.835774 5.191507 41 H 8.343610 5.192482 2.594902 4.753175 5.460646 42 H 5.848578 3.374639 6.074855 4.870518 2.131697 43 H 2.448293 6.801319 11.091038 6.176862 6.673027 44 H 8.005521 6.333128 7.070934 4.614869 3.127565 45 H 4.438825 8.683294 12.657642 7.046667 7.962870 46 H 4.892590 7.414982 10.127136 3.951836 5.979517 47 H 6.782687 10.838697 14.515736 8.504364 9.630482 48 H 7.110079 9.875994 12.391710 6.205764 8.090143 6 7 8 9 10 6 N 0.000000 7 N 5.072787 0.000000 8 N 6.940202 2.254099 0.000000 9 N 7.604354 10.639839 12.636681 0.000000 10 C 3.217734 2.972539 4.483155 10.352294 0.000000 11 C 2.491191 4.450861 5.924997 10.035686 1.560337 12 C 3.555361 2.423311 3.604869 10.380140 1.545644 13 C 4.660355 3.414760 4.374863 11.797655 1.533371 14 C 3.017793 5.374519 7.003107 10.081450 2.547822 15 C 1.296632 4.883450 6.480949 8.863269 2.551359 16 C 5.511298 4.288400 4.629070 12.897870 2.575568 17 C 5.487198 3.711989 4.708121 12.192218 2.545282 18 C 1.375665 5.969205 7.734277 6.862215 4.425931 19 C 6.841572 5.211310 5.172844 14.195845 3.864705 20 C 6.822387 4.735158 5.242028 13.547022 3.840311 21 C 6.031487 2.196794 1.321494 12.226774 3.589344 22 C 2.312736 6.456871 7.925801 7.773997 4.803509 23 C 7.385289 5.374206 5.438728 14.469244 4.330207 24 C 2.450213 6.675012 8.575182 5.392867 5.530114 25 C 6.382033 1.323146 1.351902 11.680735 4.115546 26 C 3.739035 7.857642 9.650151 4.830779 6.820955 27 C 2.823189 6.465170 8.545142 4.833850 5.580620 28 C 4.872162 8.708560 10.569391 3.508802 7.915587 29 C 4.207666 7.471122 9.567356 3.511694 6.871255 30 C 5.065346 8.540643 10.536361 2.591367 7.943094 31 C 6.460390 9.668703 11.670200 1.162168 9.259450 32 H 3.327432 4.964961 6.078416 10.930335 2.143536 33 H 2.933233 2.723849 4.167106 9.396768 2.156988 34 H 4.027884 3.299636 3.917584 11.056580 2.192821 35 H 2.780323 5.274873 7.146453 9.288885 2.819909 36 H 4.054362 5.497424 6.953287 11.040927 2.762342 37 H 3.255343 6.380585 7.964591 10.132153 3.498196 38 H 3.765671 1.930764 4.058498 9.666354 1.931964 39 H 5.256048 3.571031 4.960659 11.487497 2.702495 40 H 7.574478 6.041672 5.717782 15.035858 4.728090 41 H 7.565549 5.319017 5.839013 13.959551 4.710706 42 H 6.380439 3.225884 2.149958 12.836713 3.995464 43 H 3.356149 7.313545 8.666725 7.746663 5.822785 44 H 7.088915 2.102278 2.147719 11.841791 4.951012 45 H 4.102513 8.277204 9.913699 5.632716 7.117895 46 H 2.438704 5.715672 7.875845 5.656006 4.791428 47 H 5.840027 9.661630 11.448191 3.487801 8.898003 48 H 4.837742 7.602612 9.758235 3.493153 7.195270 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074134 0.000000 15 C 1.504035 2.895960 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394543 3.839257 4.483233 17 C 3.559973 3.641991 1.396117 3.617959 4.908804 18 C 3.670325 4.422036 5.896725 4.272910 2.218035 19 C 4.437995 4.399612 2.449868 4.856650 5.819667 20 C 4.734102 4.806556 2.440365 4.676214 6.160448 21 C 4.890743 2.532265 3.596662 6.104879 5.421441 22 C 3.911260 4.560579 6.181610 4.754336 2.436683 23 C 5.066587 5.087673 2.796963 5.185887 6.520402 24 C 4.932975 5.536283 7.029426 5.321542 3.579921 25 C 5.633359 3.472238 4.210600 6.555710 6.139631 26 C 6.163797 6.680053 8.326389 6.593970 4.726975 27 C 5.207237 5.773444 7.034710 5.363776 4.112838 28 C 7.352838 7.802198 9.426201 7.666534 5.972774 29 C 6.568497 7.038836 8.302583 6.633442 5.497893 30 C 7.532609 7.964448 9.421626 7.689374 6.300909 31 C 8.906689 9.284930 10.719480 8.994741 7.711610 32 H 1.094934 2.821457 2.624947 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138169 2.571653 34 H 2.758717 1.090160 2.832787 4.230012 3.102871 35 H 2.161141 4.167660 3.546127 1.090867 2.735198 36 H 2.170873 4.236716 2.702659 1.093063 3.439532 37 H 2.163939 4.698976 4.014407 1.093096 2.718687 38 H 3.217230 2.403591 2.737855 3.769072 3.739958 39 H 3.742952 3.874244 2.127765 3.615122 4.931725 40 H 5.151447 5.082649 3.426008 5.639119 6.461141 41 H 5.616616 5.716585 3.426120 5.377876 7.018629 42 H 5.077138 2.872911 3.899653 6.379145 5.602047 43 H 4.946339 5.438189 7.182978 5.796188 3.496994 44 H 6.482404 4.455074 5.010491 7.271747 6.979127 45 H 6.352352 6.865266 8.598269 6.900673 4.858527 46 H 4.548557 5.164719 6.182657 4.602097 3.699439 47 H 8.294706 8.709934 10.413190 8.642031 6.871815 48 H 7.030916 7.466353 8.549197 6.963475 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629997 6.807181 0.000000 19 C 1.384363 2.782145 7.988785 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714441 4.289747 6.801720 4.473765 4.969045 22 C 6.646058 7.284093 1.372708 7.997416 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901081 7.784278 1.469617 9.252398 9.152961 25 C 4.857983 4.332352 7.233954 5.526196 5.056881 26 C 9.115660 9.143701 2.510216 10.480810 10.508670 27 C 8.093058 7.557330 2.478433 9.395450 8.929856 28 C 10.307740 10.134309 3.778591 11.665626 11.512534 29 C 9.412015 8.723533 3.757901 10.697274 10.085679 30 C 10.446906 9.952364 4.270877 11.770306 11.326915 31 C 11.791050 11.168579 5.700055 13.099974 12.533400 32 H 2.737660 3.837111 4.307425 3.962270 4.801890 33 H 4.133946 4.488785 3.596626 5.466075 5.744832 34 H 2.891815 4.132059 4.747533 4.171615 5.127125 35 H 4.570482 3.837357 4.077923 5.591404 4.993603 36 H 3.384780 2.985133 5.339003 4.164550 3.833088 37 H 4.554604 4.616775 4.296735 5.514040 5.563911 38 H 4.020757 2.915576 4.908676 5.078328 4.234399 39 H 3.349589 1.084259 6.596233 3.866306 2.150506 40 H 2.152655 3.865446 8.640534 1.083350 3.409542 41 H 3.840761 2.165719 8.911894 3.398744 1.084071 42 H 3.636463 4.776080 7.073075 4.322439 5.333948 43 H 7.563840 8.323453 2.218187 8.904274 9.574160 44 H 5.746591 4.884027 7.942148 6.309441 5.514160 45 H 9.242901 9.538831 2.743590 10.610022 10.877457 46 H 7.324385 6.592442 2.662021 8.582371 7.954144 47 H 11.242276 11.166726 4.655877 12.608746 12.543523 48 H 9.749140 8.803114 4.626057 10.979840 10.132392 21 22 23 24 25 21 C 0.000000 22 C 6.856605 0.000000 23 C 5.027928 8.836931 0.000000 24 C 7.787363 2.539047 9.789186 0.000000 25 C 2.085868 7.650960 5.590525 7.917852 0.000000 26 C 8.848059 3.031419 11.092072 1.401956 9.051501 27 C 7.923578 3.772246 9.741359 1.401714 7.696960 28 C 9.877277 4.413749 12.193211 2.423510 9.865984 29 C 9.055592 4.954799 10.973653 2.423491 8.635065 30 C 9.976471 5.219105 12.145576 2.801503 9.681203 31 C 11.199234 6.624801 13.414718 4.230701 10.752582 32 H 4.928909 4.214641 4.827458 5.685283 6.023755 33 H 3.209965 3.808731 6.128322 4.610641 3.867729 34 H 2.647307 4.569321 5.117015 6.005582 4.132810 35 H 6.379170 4.855172 5.742110 4.875795 6.502390 36 H 6.126894 5.779574 4.328581 6.383525 6.555511 37 H 6.988801 4.638183 5.938284 5.353313 7.576504 38 H 3.680186 5.649366 5.132899 5.589715 3.148864 39 H 4.686706 7.264712 3.374555 7.403915 4.290621 40 H 4.977144 8.498056 2.161357 9.968080 6.266655 41 H 5.762199 9.422133 2.143135 9.827707 5.533412 42 H 1.081279 6.921022 5.115375 8.175702 3.145668 43 H 7.592569 1.080552 9.807613 2.948251 8.455354 44 H 3.131122 8.473475 6.180160 8.484985 1.081269 45 H 9.019502 2.736430 11.338944 2.163181 9.450050 46 H 7.300038 4.031004 8.831036 2.144392 6.966470 47 H 10.741900 5.077025 13.186272 3.407542 10.790436 48 H 9.367745 5.896310 11.124336 3.407547 8.717532 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807105 6.131721 8.072744 7.510003 8.386004 33 H 5.703792 4.896815 6.796871 6.133145 6.987098 34 H 7.040940 6.451361 8.255403 7.757273 8.577403 35 H 6.207861 4.664905 7.145794 5.849101 6.997484 36 H 7.674467 6.347011 8.729958 7.584161 8.696146 37 H 6.505787 5.547775 7.602126 6.796691 7.734593 38 H 6.919725 5.225745 7.767011 6.298199 7.501566 39 H 8.792646 6.997611 9.675241 8.071274 9.359616 40 H 11.137678 10.219847 12.371574 11.549117 12.566155 41 H 11.208176 9.474967 12.139395 10.552945 11.846588 42 H 9.168311 8.474583 10.278969 9.663475 10.509707 43 H 2.925931 4.318184 4.261150 5.319274 5.301286 44 H 9.617355 8.113437 10.319523 8.928700 10.007999 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302479 3.269919 0.000000 34 H 9.937588 2.607889 1.781051 0.000000 35 H 8.238955 3.058901 4.231620 4.727255 0.000000 36 H 9.973960 2.502295 4.707784 4.531775 1.776983 37 H 9.043447 2.480500 4.849411 4.872996 1.774874 38 H 8.666298 4.031617 2.576000 3.457050 3.462728 39 H 10.507103 4.290944 4.522607 4.588532 3.514743 40 H 13.922598 4.492898 6.144048 4.650467 6.467545 41 H 12.990138 5.778974 6.599614 6.129388 5.550867 42 H 11.779396 4.885493 3.598452 2.547988 6.810842 43 H 6.636511 5.149126 4.649642 5.350333 5.912325 44 H 10.981445 6.956384 4.760066 5.184858 7.099872 45 H 4.581505 6.841121 5.911962 7.062801 6.674334 46 H 4.600254 5.557911 4.405685 5.942671 3.805797 47 H 2.671529 8.953388 7.688193 9.097335 8.165972 48 H 2.673887 8.037979 6.623023 8.282042 6.066587 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969672 4.804738 0.000000 39 H 3.118174 4.670087 2.432358 0.000000 40 H 4.977647 6.169031 6.054524 4.949560 0.000000 41 H 4.493124 6.262732 4.787556 2.503785 4.296846 42 H 6.390158 7.160939 4.508424 5.347949 4.604152 43 H 6.817051 5.601259 6.642731 8.325668 9.336498 44 H 7.238827 8.323604 3.674286 4.678567 7.084059 45 H 7.987607 6.718179 7.449223 9.299777 11.177804 46 H 5.511995 4.933250 4.312645 5.976713 9.459295 47 H 9.717394 8.516779 8.798552 10.733988 13.276851 48 H 7.828221 7.209831 6.383640 8.044734 11.889716 41 42 43 44 45 41 H 0.000000 42 H 6.216130 0.000000 43 H 10.467255 7.585147 0.000000 44 H 5.802070 4.162224 9.279740 0.000000 45 H 11.648125 9.216732 2.267007 10.098612 0.000000 46 H 8.453416 7.915316 4.784090 7.358504 4.293678 47 H 13.191755 11.096570 4.714173 11.250824 2.456485 48 H 10.495478 10.065911 6.340639 8.890879 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741076730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3398 444. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3153 597. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000175 -0.000000943 -0.000000483 2 9 0.000000121 -0.000000904 -0.000000243 3 9 0.000000004 0.000000117 -0.000000291 4 8 -0.000000024 0.000000465 0.000000231 5 7 -0.000000160 -0.000000300 0.000000844 6 7 0.000000004 -0.000000063 -0.000000388 7 7 -0.000000174 0.000000087 0.000001261 8 7 -0.000000304 -0.000000510 0.000001676 9 7 -0.000000113 0.000001109 0.000000269 10 6 -0.000000093 0.000000034 -0.000000068 11 6 0.000000144 -0.000000265 -0.000000631 12 6 -0.000000001 -0.000000523 0.000000385 13 6 0.000000027 -0.000000019 0.000000041 14 6 0.000000096 0.000000412 -0.000000870 15 6 0.000000133 -0.000000185 -0.000000601 16 6 0.000000171 -0.000000315 -0.000000453 17 6 0.000000000 0.000000455 0.000000035 18 6 0.000000153 -0.000000209 -0.000000404 19 6 -0.000000048 -0.000000415 -0.000000353 20 6 0.000000081 0.000000544 -0.000000116 21 6 -0.000000164 -0.000000731 0.000001030 22 6 0.000000004 -0.000000772 -0.000000547 23 6 0.000000018 0.000000048 -0.000000039 24 6 -0.000000015 0.000000020 -0.000000280 25 6 -0.000000110 -0.000000105 0.000001310 26 6 -0.000000039 -0.000000164 -0.000000270 27 6 -0.000000010 0.000000481 0.000000014 28 6 0.000000077 0.000000109 -0.000000182 29 6 -0.000000102 0.000000849 0.000000007 30 6 -0.000000076 0.000000590 0.000000079 31 6 0.000000070 0.000000941 0.000000126 32 1 0.000000118 -0.000000518 -0.000000687 33 1 -0.000000059 -0.000000487 0.000000418 34 1 0.000000027 -0.000000804 0.000000204 35 1 0.000000074 0.000000605 -0.000000753 36 1 0.000000135 0.000000403 -0.000000963 37 1 0.000000211 0.000000184 -0.000001297 38 1 -0.000000118 0.000000385 0.000000532 39 1 -0.000000086 0.000000799 0.000000084 40 1 0.000000108 -0.000000719 -0.000000395 41 1 -0.000000040 0.000000880 -0.000000010 42 1 -0.000000060 -0.000001087 0.000000901 43 1 0.000000125 -0.000001075 -0.000000510 44 1 -0.000000314 0.000000316 0.000001790 45 1 0.000000100 -0.000000576 -0.000000398 46 1 -0.000000025 0.000000722 -0.000000042 47 1 0.000000029 -0.000000082 -0.000000172 48 1 -0.000000070 0.000001214 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001790 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000039 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -2.96D-11 DEPred=-9.62D-12 R= 3.07D+00 Trust test= 3.07D+00 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.54746712D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 -0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 -0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 0.00000 0.00000 0.00000 0.00000 1.94473 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 -0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05250 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 -0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92267 0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A59 2.25213 -0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 A61 2.08619 -0.00000 0.00000 -0.00000 -0.00000 2.08619 A62 2.12735 -0.00000 0.00000 -0.00000 -0.00000 2.12735 A63 2.12710 0.00000 0.00000 0.00000 0.00000 2.12710 A64 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A66 2.00426 -0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A68 2.15643 -0.00000 0.00000 -0.00000 -0.00000 2.15643 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A71 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A72 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 -0.00000 0.00000 -0.00000 -0.00000 2.10384 A75 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A76 2.10118 -0.00000 0.00000 -0.00000 -0.00000 2.10118 A77 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00640 -0.00000 0.00000 0.00000 0.00000 0.00640 D2 3.12695 -0.00000 0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D4 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D5 -2.79238 -0.00000 0.00000 -0.00000 -0.00000 -2.79238 D6 -0.71241 0.00000 0.00000 -0.00000 -0.00000 -0.71241 D7 1.41114 0.00000 0.00000 -0.00000 -0.00000 1.41114 D8 3.10118 -0.00000 0.00000 -0.00001 -0.00001 3.10117 D9 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D10 -0.99655 -0.00000 0.00000 -0.00001 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-9.483168D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726689 2.571945 2 9 0 -3.562991 -1.071734 1.753725 3 9 0 -7.004176 -1.083845 -1.411527 4 8 0 -0.860874 0.258451 -1.269391 5 7 0 -2.103465 2.031835 0.710600 6 7 0 1.541900 -1.033023 0.241347 7 7 0 -1.798980 2.729512 -0.403063 8 7 0 -3.482932 3.731103 0.711425 9 7 0 8.620924 0.986162 -1.665615 10 6 0 -1.547674 -0.221117 -0.144928 11 6 0 -0.889163 -1.576752 0.259138 12 6 0 -1.407289 0.798726 1.007993 13 6 0 -3.027263 -0.455952 -0.471874 14 6 0 -0.801473 -2.524454 -0.938164 15 6 0 0.471845 -1.400745 0.874605 16 6 0 -3.961824 -0.867185 0.477986 17 6 0 -3.505977 -0.269872 -1.770084 18 6 0 2.641018 -0.979566 1.066900 19 6 0 -5.299322 -1.084679 0.194690 20 6 0 -4.839749 -0.476109 -2.105847 21 6 0 -3.110452 2.639861 1.357023 22 6 0 2.392182 -1.322846 2.372491 23 6 0 -5.716747 -0.880308 -1.111877 24 6 0 3.933582 -0.568408 0.501216 25 6 0 -2.655886 3.736682 -0.357969 26 6 0 5.117460 -0.612714 1.250850 27 6 0 3.990434 -0.117250 -0.824690 28 6 0 6.322815 -0.213600 0.698906 29 6 0 5.191555 0.283479 -1.386932 30 6 0 6.367433 0.238909 -0.627070 31 6 0 7.609996 0.650972 -1.200528 32 1 0 -1.538704 -2.019636 1.021261 33 1 0 -0.345908 1.022485 1.144184 34 1 0 -1.815384 0.405588 1.939308 35 1 0 -0.137762 -2.106966 -1.696571 36 1 0 -1.789389 -2.680570 -1.379113 37 1 0 -0.406945 -3.493534 -0.621795 38 1 0 -1.036875 1.216821 -1.329792 39 1 0 -2.794829 0.038121 -2.528388 40 1 0 -5.988626 -1.401971 0.967886 41 1 0 -5.200497 -0.328861 -3.117474 42 1 0 -3.527729 2.261408 2.279962 43 1 0 3.074640 -1.355107 3.209630 44 1 0 -2.674851 4.499373 -1.124185 45 1 0 5.104030 -0.969956 2.275522 46 1 0 3.073671 -0.085964 -1.403047 47 1 0 7.234566 -0.252418 1.285434 48 1 0 5.227043 0.633158 -2.413330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429024 0.000000 3 F 8.732542 4.675546 0.000000 4 O 4.610880 4.267325 6.289843 0.000000 5 N 5.067323 3.584754 6.182868 2.934159 0.000000 6 N 2.560374 5.324349 8.704596 3.118262 4.785628 7 N 5.929253 4.713061 6.530909 2.781494 1.348967 8 N 7.147322 4.915287 6.331652 4.781018 2.188708 9 N 9.349954 12.820866 15.763668 9.517933 11.034144 10 C 3.857810 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358260 2.388550 3.834090 12 C 3.665454 2.949879 6.381481 2.403527 1.446949 13 C 5.007364 2.370545 4.134373 2.416537 2.905294 14 C 3.915887 4.121000 6.385370 2.803177 5.017307 15 C 1.749068 4.142584 7.824175 3.020893 4.294383 16 C 5.218507 1.352190 3.587912 3.733132 3.451365 17 C 6.245470 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242591 9.959078 4.387959 5.630773 19 C 6.522257 2.333582 2.342320 4.862854 4.493587 20 C 7.387962 4.108671 2.352906 4.131669 4.659336 21 C 5.947321 3.760067 6.057388 4.198782 1.342230 22 C 1.712244 5.992496 10.132495 5.132853 5.850351 23 C 7.481951 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617133 11.115701 5.177408 6.576552 25 C 7.068699 5.329442 6.576861 4.018812 2.086508 26 C 4.705983 8.707112 12.419512 6.546069 7.708908 27 C 4.969022 8.038252 11.052608 4.886113 6.641633 28 C 6.079707 9.978887 13.521093 7.463404 8.720339 29 C 6.287104 9.399064 12.272165 6.053621 7.789333 30 C 6.764803 10.295596 13.459755 7.256816 8.761282 31 C 8.190138 11.684646 14.718293 8.480239 9.995525 32 H 2.772008 2.352181 6.055208 3.300943 4.102424 33 H 3.282708 3.886761 7.436452 2.583463 2.072628 34 H 3.387927 2.295877 6.353745 3.350894 2.058493 35 H 4.374440 4.970758 6.948069 2.510094 5.175725 36 H 4.787460 3.943183 5.453860 3.084157 5.164524 37 H 3.825931 4.633448 7.067796 3.834427 5.931539 38 H 5.200571 4.596393 6.395971 0.976267 2.442348 39 H 6.451718 4.489805 4.497199 2.318146 3.865737 40 H 6.925034 2.571051 2.606560 5.835774 5.191502 41 H 8.343607 5.192482 2.594902 4.753175 5.460645 42 H 5.848567 3.374612 6.074825 4.870510 2.131696 43 H 2.448292 6.801331 11.091042 6.176850 6.673028 44 H 8.005503 6.333118 7.070923 4.614869 3.127565 45 H 4.438825 8.683310 12.657644 7.046664 7.962896 46 H 4.892590 7.415000 10.127134 3.951851 5.979575 47 H 6.782687 10.838718 14.515738 8.504367 9.630528 48 H 7.110080 9.876016 12.391708 6.205782 8.090215 6 7 8 9 10 6 N 0.000000 7 N 5.072811 0.000000 8 N 6.940231 2.254099 0.000000 9 N 7.604353 10.639910 12.636785 0.000000 10 C 3.217743 2.972541 4.483147 10.352314 0.000000 11 C 2.491190 4.450864 5.924992 10.035684 1.560337 12 C 3.555385 2.423311 3.604869 10.380191 1.545644 13 C 4.660359 3.414762 4.374844 11.797668 1.533370 14 C 3.017782 5.374524 7.003096 10.081427 2.547822 15 C 1.296631 4.883452 6.480953 8.863269 2.551358 16 C 5.511304 4.288400 4.629048 12.897886 2.575567 17 C 5.487196 3.711993 4.708102 12.192221 2.545281 18 C 1.375665 5.969223 7.734308 6.862216 4.425936 19 C 6.841576 5.211310 5.172818 14.195857 3.864704 20 C 6.822384 4.735162 5.242004 13.547020 3.840310 21 C 6.031516 2.196793 1.321494 12.226866 3.589335 22 C 2.312736 6.456868 7.925813 7.773998 4.803506 23 C 7.385289 5.374209 5.438702 14.469248 4.330206 24 C 2.450213 6.675047 8.575235 5.392867 5.530125 25 C 6.382059 1.323146 1.351902 11.680828 4.115543 26 C 3.739035 7.857674 9.650205 4.830780 6.820965 27 C 2.823189 6.465225 8.545213 4.833850 5.580637 28 C 4.872162 8.708604 10.569461 3.508803 7.915599 29 C 4.207666 7.471188 9.567441 3.511695 6.871274 30 C 5.065346 8.540702 10.536445 2.591367 7.943111 31 C 6.460390 9.668770 11.670297 1.162168 9.259469 32 H 3.327431 4.964962 6.078406 10.930333 2.143536 33 H 2.933265 2.723845 4.167111 9.396828 2.156988 34 H 4.027906 3.299636 3.917584 11.056630 2.192822 35 H 2.780315 5.274877 7.146444 9.288863 2.819907 36 H 4.054354 5.497432 6.953272 11.040906 2.762345 37 H 3.255323 6.380588 7.964581 10.132110 3.498197 38 H 3.765681 1.930767 4.058494 9.666387 1.931964 39 H 5.256045 3.571037 4.960644 11.487496 2.702495 40 H 7.574484 6.041671 5.717756 15.035872 4.728089 41 H 7.565543 5.319022 5.838990 13.959543 4.710706 42 H 6.380468 3.225883 2.149958 12.836806 3.995453 43 H 3.356148 7.313538 8.666736 7.746665 5.822782 44 H 7.088940 2.102278 2.147719 11.841888 4.951010 45 H 4.102513 8.277223 9.913741 5.632717 7.117901 46 H 2.438704 5.715733 7.875915 5.656006 4.791447 47 H 5.840026 9.661670 11.448261 3.487802 8.898015 48 H 4.837742 7.602688 9.758330 3.493153 7.195292 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074129 0.000000 15 C 1.504035 2.895965 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839250 4.483237 17 C 3.559971 3.641992 1.396117 3.617951 4.908801 18 C 3.670325 4.422056 5.896728 4.272903 2.218035 19 C 4.437994 4.399613 2.449868 4.856640 5.819669 20 C 4.734100 4.806556 2.440365 4.676203 6.160445 21 C 4.890736 2.532265 3.596644 6.104868 5.421446 22 C 3.911260 4.560581 6.181610 4.754337 2.436683 23 C 5.066585 5.087674 2.796963 5.185876 6.520401 24 C 4.932974 5.536315 7.029432 5.321529 3.579920 25 C 5.633357 3.472238 4.210591 6.555707 6.139634 26 C 6.163796 6.680082 8.326396 6.593959 4.726975 27 C 5.207236 5.773487 7.034719 5.363756 4.112838 28 C 7.352836 7.802233 9.426209 7.666519 5.972774 29 C 6.568496 7.038884 8.302593 6.633420 5.497893 30 C 7.532608 7.964492 9.421637 7.689354 6.300909 31 C 8.906688 9.284979 10.719492 8.994719 7.711610 32 H 1.094934 2.821455 2.624951 2.153531 2.108754 33 H 2.799011 1.093227 3.462237 4.138174 2.571660 34 H 2.758719 1.090160 2.832790 4.230012 3.102878 35 H 2.161141 4.167662 3.546117 1.090867 2.735200 36 H 2.170873 4.236717 2.702654 1.093063 3.439531 37 H 2.163939 4.698978 4.014405 1.093096 2.718685 38 H 3.217230 2.403591 2.737854 3.769075 3.739954 39 H 3.742951 3.874245 2.127766 3.615117 4.931720 40 H 5.151446 5.082649 3.426008 5.639109 6.461144 41 H 5.616613 5.716586 3.426120 5.377865 7.018625 42 H 5.077128 2.872910 3.899630 6.379128 5.602052 43 H 4.946339 5.438188 7.182978 5.796190 3.496994 44 H 6.482404 4.455074 5.010484 7.271746 6.979130 45 H 6.352352 6.865285 8.598274 6.900667 4.858527 46 H 4.548556 5.164765 6.182667 4.602074 3.699439 47 H 8.294704 8.709968 10.413198 8.642017 6.871814 48 H 7.030915 7.466406 8.549209 6.963450 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630005 6.807179 0.000000 19 C 1.384363 2.782145 7.988792 0.000000 20 C 2.756790 1.390762 8.141355 2.423641 0.000000 21 C 3.714419 4.289730 6.801752 4.473742 4.969025 22 C 6.646064 7.284089 1.372708 7.997423 8.548292 23 C 2.368036 2.386078 8.637659 1.386769 1.385813 24 C 7.901091 7.784277 1.469617 9.252406 9.152958 25 C 4.857971 4.332343 7.233978 5.526183 5.056871 26 C 9.115671 9.143700 2.510216 10.480819 10.508667 27 C 8.093070 7.557331 2.478433 9.395458 8.929854 28 C 10.307753 10.134309 3.778591 11.665636 11.512532 29 C 9.412029 8.723535 3.757901 10.697284 10.085677 30 C 10.446920 9.952365 4.270877 11.770316 11.326914 31 C 11.791066 11.168582 5.700055 13.099985 12.533399 32 H 2.737663 3.837114 4.307424 3.962273 4.801893 33 H 4.133947 4.488784 3.596652 5.466076 5.744832 34 H 2.891819 4.132063 4.747554 4.171620 5.127129 35 H 4.570471 3.837341 4.077919 5.591389 4.993584 36 H 3.384769 2.985130 5.338998 4.164536 3.833079 37 H 4.554602 4.616770 4.296719 5.514036 5.563904 38 H 4.020755 2.915576 4.908680 5.078327 4.234399 39 H 3.349589 1.084259 6.596227 3.866306 2.150505 40 H 2.152655 3.865446 8.640543 1.083350 3.409542 41 H 3.840760 2.165719 8.911888 3.398744 1.084071 42 H 3.636433 4.776057 7.073109 4.322406 5.333921 43 H 7.563846 8.323449 2.218187 8.904282 9.574158 44 H 5.746581 4.884020 7.942171 6.309430 5.514151 45 H 9.242911 9.538829 2.743591 10.610031 10.877455 46 H 7.324396 6.592443 2.662020 8.582378 7.954141 47 H 11.242289 11.166726 4.655877 12.608756 12.543521 48 H 9.749154 8.803117 4.626057 10.979849 10.132390 21 22 23 24 25 21 C 0.000000 22 C 6.856618 0.000000 23 C 5.027906 8.836933 0.000000 24 C 7.787414 2.539048 9.789188 0.000000 25 C 2.085868 7.650963 5.590514 7.917897 0.000000 26 C 8.848110 3.031420 11.092075 1.401956 9.051545 27 C 7.923643 3.772246 9.741360 1.401714 7.697025 28 C 9.877342 4.413750 12.193214 2.423510 9.866042 29 C 9.055669 4.954799 10.973655 2.423491 8.635144 30 C 9.976548 5.219106 12.145579 2.801503 9.681277 31 C 11.199320 6.624802 13.414722 4.230702 10.752668 32 H 4.928899 4.214642 4.827462 5.685282 6.023750 33 H 3.209970 3.808734 6.128323 4.610682 3.867730 34 H 2.647307 4.569327 5.117020 6.005613 4.132810 35 H 6.379161 4.855175 5.742092 4.875784 6.502386 36 H 6.126878 5.779574 4.328568 6.383515 6.555507 37 H 6.988792 4.638183 5.938277 5.353288 7.576501 38 H 3.680182 5.649357 5.132898 5.589729 3.148863 39 H 4.686693 7.264704 3.374555 7.403911 4.290615 40 H 4.977120 8.498065 2.161358 9.968090 6.266642 41 H 5.762181 9.422128 2.143135 9.827701 5.533403 42 H 1.081279 6.921040 5.115345 8.175755 3.145668 43 H 7.592581 1.080552 9.807617 2.948251 8.455354 44 H 3.131122 8.473476 6.180150 8.485029 1.081269 45 H 9.019542 2.736431 11.338947 2.163181 9.450080 46 H 7.300102 4.031004 8.831037 2.144392 6.966537 47 H 10.741965 5.077026 13.186275 3.407542 10.790493 48 H 9.367830 5.896310 11.124338 3.407547 8.717622 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131719 8.072742 7.510001 8.386002 33 H 5.703827 4.896869 6.796914 6.133203 6.987152 34 H 7.040969 6.451401 8.255439 7.757318 8.577446 35 H 6.207853 4.664885 7.145782 5.849079 6.997466 36 H 7.674457 6.346995 8.729945 7.584143 8.696129 37 H 6.505764 5.547739 7.602097 6.796651 7.734556 38 H 6.919736 5.225773 7.767029 6.298232 7.501593 39 H 8.792641 6.997608 9.675237 8.071273 9.359614 40 H 11.137690 10.219857 12.371586 11.549128 12.566168 41 H 11.208169 9.474959 12.139389 10.552937 11.846581 42 H 9.168366 8.474648 10.279038 9.663552 10.509785 43 H 2.925932 4.318184 4.261152 5.319274 5.301287 44 H 9.617397 8.113503 10.319582 8.928781 10.008076 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302537 3.269919 0.000000 34 H 9.937635 2.607887 1.781051 0.000000 35 H 8.238935 3.058901 4.231628 4.727257 0.000000 36 H 9.973941 2.502294 4.707789 4.531773 1.776983 37 H 9.043407 2.480501 4.849416 4.872997 1.774873 38 H 8.666330 4.031617 2.575997 3.457050 3.462729 39 H 10.507102 4.290947 4.522607 4.588536 3.514729 40 H 13.922612 4.492901 6.144048 4.650471 6.467531 41 H 12.990131 5.778977 6.599613 6.129393 5.550847 42 H 11.779484 4.885477 3.598459 2.547987 6.810828 43 H 6.636513 5.149127 4.649641 5.350337 5.912329 44 H 10.981535 6.956382 4.760066 5.184858 7.099870 45 H 4.581505 6.841120 5.911985 7.062822 6.674332 46 H 4.600254 5.557910 4.405743 5.942712 3.805773 47 H 2.671529 8.953386 7.688233 9.097369 8.165962 48 H 2.673887 8.037977 6.623086 8.282091 6.066561 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969681 4.804739 0.000000 39 H 3.118176 4.670084 2.432359 0.000000 40 H 4.977631 6.169026 6.054522 4.949560 0.000000 41 H 4.493116 6.262724 4.787556 2.503785 4.296846 42 H 6.390134 7.160925 4.508419 5.347933 4.604118 43 H 6.817052 5.601260 6.642719 8.325660 9.336509 44 H 7.238827 8.323603 3.674287 4.678563 7.084048 45 H 7.987602 6.718164 7.449227 9.299771 11.177816 46 H 5.511978 4.933211 4.312679 5.976712 9.459304 47 H 9.717381 8.516751 8.798568 10.733984 13.276864 48 H 7.828200 7.209785 6.383681 8.044733 11.889727 41 42 43 44 45 41 H 0.000000 42 H 6.216105 0.000000 43 H 10.467250 7.585166 0.000000 44 H 5.802063 4.162224 9.279738 0.000000 45 H 11.648119 9.216778 2.267008 10.098641 0.000000 46 H 8.453409 7.915378 4.784090 7.358572 4.293677 47 H 13.191749 11.096639 4.714174 11.250881 2.456484 48 H 10.495470 10.065993 6.340640 8.890975 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757734 0.0628112 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1736154521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2310 2045. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2622 189. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000051 -0.000000968 -0.000000751 2 9 0.000000070 -0.000000864 -0.000000330 3 9 0.000000110 0.000000144 -0.000000211 4 8 -0.000000066 0.000000385 0.000000063 5 7 -0.000000025 -0.000000518 0.000000803 6 7 0.000000098 0.000000035 -0.000000292 7 7 -0.000000214 0.000000083 0.000000886 8 7 -0.000000115 -0.000000426 0.000001354 9 7 -0.000000108 0.000001146 0.000000297 10 6 0.000000173 -0.000000113 0.000000025 11 6 0.000000066 -0.000000032 -0.000000467 12 6 -0.000000045 -0.000000448 0.000000350 13 6 0.000000070 0.000000044 -0.000000230 14 6 0.000000178 0.000000217 -0.000000965 15 6 0.000000128 -0.000000400 -0.000000474 16 6 -0.000000104 -0.000000536 0.000000052 17 6 -0.000000123 0.000000478 -0.000000149 18 6 -0.000000051 -0.000000286 -0.000000456 19 6 0.000000107 -0.000000362 -0.000000258 20 6 -0.000000101 0.000000481 0.000000024 21 6 -0.000000178 -0.000000614 0.000001206 22 6 0.000000263 -0.000000753 -0.000000476 23 6 0.000000021 0.000000136 -0.000000426 24 6 0.000000082 0.000000040 -0.000000180 25 6 -0.000000288 -0.000000028 0.000001720 26 6 0.000000037 -0.000000218 -0.000000303 27 6 -0.000000073 0.000000571 -0.000000080 28 6 -0.000000060 0.000000015 0.000000103 29 6 -0.000000181 0.000000812 0.000000010 30 6 -0.000000074 0.000000605 0.000000014 31 6 0.000000145 0.000000968 0.000000042 32 1 0.000000113 -0.000000458 -0.000000709 33 1 -0.000000046 -0.000000437 0.000000448 34 1 -0.000000035 -0.000000904 0.000000248 35 1 0.000000094 0.000000659 -0.000000756 36 1 0.000000104 0.000000428 -0.000000952 37 1 0.000000163 0.000000228 -0.000001270 38 1 -0.000000085 0.000000498 0.000000530 39 1 0.000000000 0.000000788 0.000000121 40 1 0.000000078 -0.000000725 -0.000000390 41 1 -0.000000024 0.000000879 0.000000021 42 1 -0.000000144 -0.000001079 0.000001041 43 1 0.000000135 -0.000001023 -0.000000528 44 1 -0.000000264 0.000000212 0.000001812 45 1 0.000000091 -0.000000570 -0.000000441 46 1 0.000000002 0.000000703 -0.000000046 47 1 0.000000089 -0.000000051 -0.000000175 48 1 -0.000000063 0.000001255 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001812 RMS 0.000000513 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 0.000000055 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= -3.82D-11 DEPred=-9.48D-12 R= 4.03D+00 Trust test= 4.03D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-5.19847372D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390894D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 -0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 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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 0.000047 0.000004 NO Predicted change in Energy=-1.999805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740236 -1.726759 2.571927 2 9 0 -3.562980 -1.071719 1.753737 3 9 0 -7.004201 -1.083806 -1.411477 4 8 0 -0.860878 0.258406 -1.269422 5 7 0 -2.103421 2.031827 0.710567 6 7 0 1.541889 -1.033040 0.241344 7 7 0 -1.798942 2.729484 -0.403112 8 7 0 -3.482840 3.731135 0.711405 9 7 0 8.620890 0.986276 -1.665569 10 6 0 -1.547672 -0.221142 -0.144946 11 6 0 -0.889173 -1.576780 0.259129 12 6 0 -1.407263 0.798709 1.007964 13 6 0 -3.027268 -0.455963 -0.471874 14 6 0 -0.801492 -2.524491 -0.938167 15 6 0 0.471836 -1.400783 0.874595 16 6 0 -3.961824 -0.867175 0.478001 17 6 0 -3.505994 -0.269887 -1.770080 18 6 0 2.641006 -0.979593 1.066896 19 6 0 -5.299328 -1.084652 0.194721 20 6 0 -4.839773 -0.476107 -2.105827 21 6 0 -3.110375 2.639890 1.357008 22 6 0 2.392175 -1.322902 2.372480 23 6 0 -5.716765 -0.880285 -1.111844 24 6 0 3.933567 -0.568408 0.501221 25 6 0 -2.655820 3.736678 -0.358009 26 6 0 5.117445 -0.612720 1.250855 27 6 0 3.990413 -0.117217 -0.824674 28 6 0 6.322795 -0.213577 0.698921 29 6 0 5.191529 0.283540 -1.386906 30 6 0 6.367408 0.238965 -0.627044 31 6 0 7.609966 0.651060 -1.200491 32 1 0 -1.538718 -2.019653 1.021254 33 1 0 -0.345878 1.022452 1.144147 34 1 0 -1.815358 0.405585 1.939285 35 1 0 -0.137773 -2.107017 -1.696575 36 1 0 -1.789409 -2.680595 -1.379119 37 1 0 -0.406979 -3.493575 -0.621790 38 1 0 -1.036866 1.216778 -1.329829 39 1 0 -2.794849 0.038091 -2.528394 40 1 0 -5.988629 -1.401928 0.967927 41 1 0 -5.200530 -0.328862 -3.117451 42 1 0 -3.527641 2.261461 2.279962 43 1 0 3.074634 -1.355173 3.209619 44 1 0 -2.674782 4.499360 -1.124233 45 1 0 5.104019 -0.969987 2.275517 46 1 0 3.073650 -0.085929 -1.403030 47 1 0 7.234547 -0.252397 1.285449 48 1 0 5.227014 0.633244 -2.413295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429016 0.000000 3 F 8.732537 4.675545 0.000000 4 O 4.610901 4.267326 6.289843 0.000000 5 N 5.067349 3.584762 6.182870 2.934160 0.000000 6 N 2.560373 5.324332 8.704599 3.118258 4.785589 7 N 5.929282 4.713064 6.530903 2.781490 1.348967 8 N 7.147343 4.915311 6.331688 4.781025 2.188708 9 N 9.349953 12.820829 15.763669 9.517912 11.034040 10 C 3.857824 2.896540 5.667627 1.402176 2.473183 11 C 2.833109 3.104542 6.358263 2.388551 3.834090 12 C 3.665477 2.949880 6.381479 2.403529 1.446949 13 C 5.007368 2.370545 4.134372 2.416537 2.905298 14 C 3.915873 4.121008 6.385389 2.803171 5.017308 15 C 1.749067 4.142573 7.824176 3.020901 4.294376 16 C 5.218504 1.352190 3.587912 3.733133 3.451371 17 C 6.245476 3.614342 3.609503 2.743426 3.663155 18 C 2.536987 6.242570 9.959077 4.387963 5.630738 19 C 6.522250 2.333582 2.342320 4.862854 4.493591 20 C 7.387964 4.108672 2.352906 4.131668 4.659338 21 C 5.947341 3.760092 6.057417 4.198790 1.342230 22 C 1.712245 5.992479 10.132491 5.132869 5.850346 23 C 7.481948 3.589845 1.337420 4.990098 4.985763 24 C 3.978311 7.617107 11.115701 5.177403 6.576494 25 C 7.068725 5.329455 6.576875 4.018815 2.086508 26 C 4.705983 8.707086 12.419510 6.546068 7.708855 27 C 4.969022 8.038223 11.052609 4.886095 6.641549 28 C 6.079707 9.978857 13.521091 7.463398 8.720269 29 C 6.287104 9.399031 12.272166 6.053600 7.789237 30 C 6.764803 10.295563 13.459754 7.256801 8.761193 31 C 8.190137 11.684611 14.718293 8.480220 9.995427 32 H 2.772004 2.352178 6.055203 3.300942 4.102428 33 H 3.282737 3.886760 7.436451 2.583468 2.072628 34 H 3.387948 2.295874 6.353737 3.350895 2.058493 35 H 4.374426 4.970767 6.948098 2.510092 5.175725 36 H 4.787450 3.943200 5.453883 3.084141 5.164525 37 H 3.825908 4.633449 7.067809 3.834424 5.931540 38 H 5.200596 4.596395 6.395971 0.976268 2.442347 39 H 6.451728 4.489805 4.497199 2.318144 3.865738 40 H 6.925024 2.571052 2.606559 5.835774 5.191507 41 H 8.343611 5.192483 2.594902 4.753174 5.460646 42 H 5.848582 3.374648 6.074866 4.870521 2.131697 43 H 2.448293 6.801312 11.091035 6.176868 6.673027 44 H 8.005530 6.333130 7.070935 4.614869 3.127565 45 H 4.438825 8.683287 12.657640 7.046669 7.962861 46 H 4.892589 7.414972 10.127137 3.951826 5.979486 47 H 6.782687 10.838688 14.515735 8.504363 9.630463 48 H 7.110079 9.875983 12.391711 6.205754 8.090106 6 7 8 9 10 6 N 0.000000 7 N 5.072776 0.000000 8 N 6.940188 2.254099 0.000000 9 N 7.604354 10.639806 12.636634 0.000000 10 C 3.217730 2.972538 4.483158 10.352285 0.000000 11 C 2.491191 4.450860 5.925000 10.035687 1.560337 12 C 3.555349 2.423311 3.604869 10.380116 1.545644 13 C 4.660353 3.414759 4.374869 11.797650 1.533371 14 C 3.017798 5.374518 7.003111 10.081462 2.547822 15 C 1.296632 4.883449 6.480947 8.863270 2.551359 16 C 5.511295 4.288399 4.629077 12.897862 2.575568 17 C 5.487198 3.711987 4.708129 12.192218 2.545282 18 C 1.375665 5.969197 7.734262 6.862216 4.425928 19 C 6.841570 5.211308 5.172851 14.195840 3.864705 20 C 6.822389 4.735156 5.242036 13.547023 3.840311 21 C 6.031474 2.196794 1.321494 12.226732 3.589347 22 C 2.312736 6.456873 7.925797 7.773997 4.803510 23 C 7.385289 5.374204 5.438736 14.469243 4.330207 24 C 2.450213 6.674996 8.575158 5.392867 5.530109 25 C 6.382021 1.323146 1.351902 11.680694 4.115548 26 C 3.739035 7.857629 9.650128 4.830780 6.820951 27 C 2.823189 6.465142 8.545108 4.833850 5.580611 28 C 4.872162 8.708542 10.569360 3.508803 7.915581 29 C 4.207666 7.471090 9.567314 3.511695 6.871245 30 C 5.065346 8.540615 10.536322 2.591367 7.943086 31 C 6.460390 9.668672 11.670156 1.162168 9.259441 32 H 3.327432 4.964961 6.078419 10.930337 2.143536 33 H 2.933217 2.723851 4.167104 9.396740 2.156988 34 H 4.027872 3.299636 3.917584 11.056556 2.192821 35 H 2.780327 5.274871 7.146457 9.288896 2.819909 36 H 4.054366 5.497421 6.953293 11.040938 2.762341 37 H 3.255353 6.380583 7.964594 10.132174 3.498196 38 H 3.765666 1.930762 4.058499 9.666338 1.931964 39 H 5.256050 3.571030 4.960666 11.487498 2.702494 40 H 7.574476 6.041671 5.717789 15.035852 4.728090 41 H 7.565552 5.319014 5.839022 13.959555 4.710707 42 H 6.380425 3.225884 2.149958 12.836670 3.995469 43 H 3.356149 7.313548 8.666721 7.746663 5.822787 44 H 7.088904 2.102278 2.147719 11.841748 4.951012 45 H 4.102512 8.277198 9.913684 5.632717 7.117893 46 H 2.438704 5.715640 7.875809 5.656007 4.791417 47 H 5.840027 9.661613 11.448162 3.487801 8.897998 48 H 4.837743 7.602573 9.758187 3.493153 7.195259 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522310 2.527556 0.000000 14 C 1.529497 3.898467 3.074137 0.000000 15 C 1.504035 2.895957 3.866445 2.483987 0.000000 16 C 3.161112 3.095450 1.394544 3.839261 4.483232 17 C 3.559973 3.641991 1.396117 3.617962 4.908805 18 C 3.670325 4.422026 5.896722 4.272913 2.218035 19 C 4.437996 4.399612 2.449868 4.856655 5.819666 20 C 4.734103 4.806555 2.440365 4.676218 6.160449 21 C 4.890745 2.532265 3.596668 6.104883 5.421439 22 C 3.911260 4.560578 6.181609 4.754336 2.436683 23 C 5.066588 5.087673 2.796963 5.185892 6.520402 24 C 4.932975 5.536268 7.029422 5.321549 3.579921 25 C 5.633360 3.472238 4.210603 6.555712 6.139630 26 C 6.163797 6.680040 8.326387 6.593974 4.726975 27 C 5.207237 5.773421 7.034705 5.363787 4.112839 28 C 7.352838 7.802181 9.426197 7.666541 5.972774 29 C 6.568498 7.038811 8.302577 6.633454 5.497893 30 C 7.532610 7.964426 9.421621 7.689384 6.300910 31 C 8.906690 9.284907 10.719475 8.994752 7.711610 32 H 1.094934 2.821458 2.624946 2.153531 2.108753 33 H 2.799006 1.093227 3.462237 4.138167 2.571650 34 H 2.758716 1.090160 2.832786 4.230012 3.102868 35 H 2.161141 4.167659 3.546132 1.090867 2.735197 36 H 2.170873 4.236716 2.702662 1.093063 3.439532 37 H 2.163939 4.698976 4.014409 1.093096 2.718688 38 H 3.217230 2.403591 2.737855 3.769071 3.739959 39 H 3.742952 3.874244 2.127765 3.615123 4.931727 40 H 5.151448 5.082649 3.426008 5.639124 6.461139 41 H 5.616617 5.716584 3.426120 5.377880 7.018631 42 H 5.077142 2.872911 3.899662 6.379151 5.602044 43 H 4.946339 5.438188 7.182978 5.796187 3.496994 44 H 6.482404 4.455074 5.010493 7.271748 6.979126 45 H 6.352352 6.865258 8.598268 6.900675 4.858527 46 H 4.548558 5.164694 6.182651 4.602109 3.699439 47 H 8.294706 8.709920 10.413187 8.642037 6.871815 48 H 7.030917 7.466326 8.549190 6.963489 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629993 6.807182 0.000000 19 C 1.384363 2.782145 7.988782 0.000000 20 C 2.756790 1.390762 8.141359 2.423641 0.000000 21 C 3.714448 4.289755 6.801706 4.473773 4.969052 22 C 6.646054 7.284095 1.372708 7.997413 8.548296 23 C 2.368036 2.386078 8.637656 1.386769 1.385813 24 C 7.901075 7.784278 1.469617 9.252394 9.152961 25 C 4.857985 4.332355 7.233943 5.526198 5.056884 26 C 9.115655 9.143701 2.510216 10.480806 10.508670 27 C 8.093051 7.557329 2.478433 9.395445 8.929857 28 C 10.307734 10.134309 3.778591 11.665622 11.512535 29 C 9.412008 8.723532 3.757901 10.697270 10.085680 30 C 10.446899 9.952363 4.270877 11.770301 11.326916 31 C 11.791043 11.168578 5.700055 13.099969 12.533401 32 H 2.737658 3.837109 4.307425 3.962269 4.801889 33 H 4.133946 4.488785 3.596613 5.466074 5.744833 34 H 2.891813 4.132057 4.747522 4.171613 5.127123 35 H 4.570487 3.837364 4.077925 5.591411 4.993612 36 H 3.384786 2.985135 5.339005 4.164558 3.833092 37 H 4.554606 4.616777 4.296741 5.514044 5.563914 38 H 4.020757 2.915577 4.908674 5.078328 4.234399 39 H 3.349589 1.084259 6.596235 3.866306 2.150506 40 H 2.152655 3.865446 8.640530 1.083350 3.409541 41 H 3.840761 2.165719 8.911896 3.398744 1.084071 42 H 3.636473 4.776089 7.073059 4.322450 5.333958 43 H 7.563836 8.323455 2.218187 8.904270 9.574161 44 H 5.746593 4.884030 7.942139 6.309443 5.514162 45 H 9.242897 9.538832 2.743590 10.610018 10.877458 46 H 7.324378 6.592441 2.662020 8.582366 7.954145 47 H 11.242270 11.166726 4.655877 12.608741 12.543524 48 H 9.749133 8.803113 4.626058 10.979835 10.132393 21 22 23 24 25 21 C 0.000000 22 C 6.856600 0.000000 23 C 5.027935 8.836930 0.000000 24 C 7.787340 2.539047 9.789185 0.000000 25 C 2.085868 7.650959 5.590528 7.917832 0.000000 26 C 8.848037 3.031419 11.092071 1.401956 9.051483 27 C 7.923545 3.772246 9.741358 1.401714 7.696928 28 C 9.877249 4.413749 12.193210 2.423510 9.865959 29 C 9.055554 4.954798 10.973651 2.423491 8.635027 30 C 9.976436 5.219105 12.145575 2.801503 9.681169 31 C 11.199194 6.624801 13.414717 4.230702 10.752543 32 H 4.928913 4.214640 4.827457 5.685284 6.023756 33 H 3.209962 3.808730 6.128322 4.610622 3.867729 34 H 2.647307 4.569317 5.117013 6.005566 4.132810 35 H 6.379173 4.855170 5.742119 4.875800 6.502391 36 H 6.126900 5.779574 4.328588 6.383530 6.555512 37 H 6.988804 4.638183 5.938287 5.353326 7.576505 38 H 3.680187 5.649371 5.132898 5.589708 3.148864 39 H 4.686712 7.264715 3.374555 7.403917 4.290624 40 H 4.977151 8.498052 2.161357 9.968075 6.266657 41 H 5.762206 9.422135 2.143135 9.827710 5.533416 42 H 1.081279 6.921014 5.115386 8.175677 3.145668 43 H 7.592564 1.080552 9.807612 2.948251 8.455354 44 H 3.131122 8.473476 6.180162 8.484966 1.081269 45 H 9.019486 2.736430 11.338942 2.163181 9.450040 46 H 7.300004 4.031004 8.831035 2.144392 6.966436 47 H 10.741873 5.077025 13.186270 3.407542 10.790414 48 H 9.367703 5.896309 11.124335 3.407547 8.717487 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807105 6.131722 8.072744 7.510005 8.386005 33 H 5.703776 4.896787 6.796851 6.133115 6.987072 34 H 7.040926 6.451339 8.255386 7.757249 8.577382 35 H 6.207864 4.664915 7.145799 5.849112 6.997493 36 H 7.674470 6.347020 8.729964 7.584171 8.696155 37 H 6.505797 5.547794 7.602140 6.796712 7.734611 38 H 6.919720 5.225731 7.767004 6.298182 7.501553 39 H 8.792648 6.997612 9.675243 8.071275 9.359617 40 H 11.137673 10.219842 12.371568 11.549111 12.566149 41 H 11.208178 9.474970 12.139398 10.552948 11.846592 42 H 9.168286 8.474551 10.278939 9.663437 10.509670 43 H 2.925931 4.318183 4.261149 5.319273 5.301285 44 H 9.617338 8.113405 10.319499 8.928661 10.007965 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871878 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786076 0.000000 33 H 8.302452 3.269920 0.000000 34 H 9.937565 2.607890 1.781052 0.000000 35 H 8.238965 3.058901 4.231617 4.727254 0.000000 36 H 9.973970 2.502296 4.707782 4.531775 1.776983 37 H 9.043468 2.480499 4.849409 4.872996 1.774874 38 H 8.666284 4.031617 2.576001 3.457049 3.462728 39 H 10.507104 4.290942 4.522608 4.588530 3.514749 40 H 13.922592 4.492898 6.144047 4.650465 6.467552 41 H 12.990142 5.778972 6.599614 6.129386 5.550876 42 H 11.779356 4.885498 3.598449 2.547989 6.810847 43 H 6.636511 5.149125 4.649643 5.350331 5.912323 44 H 10.981406 6.956385 4.760066 5.184858 7.099873 45 H 4.581505 6.841121 5.911953 7.062792 6.674334 46 H 4.600254 5.557912 4.405654 5.942648 3.805811 47 H 2.671529 8.953389 7.688175 9.097320 8.165977 48 H 2.673887 8.037980 6.622990 8.282016 6.066602 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969669 4.804738 0.000000 39 H 3.118172 4.670088 2.432358 0.000000 40 H 4.977656 6.169035 6.054524 4.949560 0.000000 41 H 4.493127 6.262735 4.787556 2.503786 4.296845 42 H 6.390167 7.160945 4.508426 5.347957 4.604163 43 H 6.817050 5.601258 6.642736 8.325671 9.336493 44 H 7.238826 8.323604 3.674286 4.678569 7.084061 45 H 7.987609 6.718183 7.449223 9.299779 11.177799 46 H 5.512005 4.933272 4.312626 5.976713 9.459291 47 H 9.717399 8.516790 8.798546 10.733991 13.276845 48 H 7.828233 7.209855 6.383619 8.044733 11.889711 41 42 43 44 45 41 H 0.000000 42 H 6.216140 0.000000 43 H 10.467256 7.585139 0.000000 44 H 5.802073 4.162224 9.279742 0.000000 45 H 11.648127 9.216714 2.267006 10.098604 0.000000 46 H 8.453420 7.915283 4.784090 7.358469 4.293677 47 H 13.191759 11.096541 4.714172 11.250802 2.456485 48 H 10.495482 10.065869 6.340639 8.890832 4.956857 46 47 48 46 H 0.000000 47 H 4.956682 0.000000 48 H 2.484919 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757722 0.0628117 0.0598203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1744183261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1448 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2629. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1448 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000272 -0.000000927 -0.000000433 2 9 0.000000102 -0.000000908 -0.000000277 3 9 -0.000000065 0.000000103 -0.000000334 4 8 0.000000004 0.000000494 0.000000276 5 7 -0.000000143 -0.000000296 0.000000910 6 7 -0.000000005 -0.000000060 -0.000000454 7 7 -0.000000199 -0.000000020 0.000001458 8 7 -0.000000359 -0.000000508 0.000001717 9 7 -0.000000107 0.000001109 0.000000260 10 6 -0.000000255 0.000000065 -0.000000065 11 6 0.000000129 -0.000000345 -0.000000675 12 6 -0.000000041 -0.000000510 0.000000404 13 6 -0.000000051 -0.000000076 0.000000165 14 6 0.000000048 0.000000459 -0.000000815 15 6 0.000000025 -0.000000168 -0.000000606 16 6 0.000000271 -0.000000244 -0.000000660 17 6 0.000000109 0.000000445 0.000000173 18 6 0.000000276 -0.000000226 -0.000000253 19 6 -0.000000015 -0.000000421 -0.000000349 20 6 0.000000126 0.000000572 -0.000000194 21 6 -0.000000076 -0.000000796 0.000000894 22 6 -0.000000089 -0.000000766 -0.000000590 23 6 0.000000028 0.000000009 0.000000149 24 6 -0.000000037 0.000000021 -0.000000317 25 6 -0.000000129 -0.000000001 0.000001202 26 6 -0.000000020 -0.000000132 -0.000000277 27 6 0.000000062 0.000000468 0.000000024 28 6 0.000000112 0.000000152 -0.000000337 29 6 -0.000000016 0.000000851 0.000000047 30 6 -0.000000096 0.000000570 0.000000108 31 6 -0.000000051 0.000000900 0.000000197 32 1 0.000000151 -0.000000520 -0.000000702 33 1 -0.000000049 -0.000000493 0.000000406 34 1 0.000000059 -0.000000762 0.000000192 35 1 0.000000091 0.000000599 -0.000000784 36 1 0.000000158 0.000000400 -0.000000959 37 1 0.000000228 0.000000175 -0.000001311 38 1 -0.000000121 0.000000369 0.000000480 39 1 -0.000000108 0.000000811 0.000000053 40 1 0.000000120 -0.000000714 -0.000000407 41 1 -0.000000056 0.000000882 -0.000000044 42 1 -0.000000033 -0.000001089 0.000000862 43 1 0.000000095 -0.000001089 -0.000000541 44 1 -0.000000327 0.000000345 0.000001789 45 1 0.000000108 -0.000000572 -0.000000382 46 1 -0.000000045 0.000000733 -0.000000056 47 1 -0.000000004 -0.000000092 -0.000000177 48 1 -0.000000075 0.000001201 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001789 RMS 0.000000517 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 0.000000067 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= 3.96D-11 DEPred=-2.00D-11 R=-1.98D+00 Trust test=-1.98D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-7.22928762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -3.13561 D102 0.01473 -0.00000 0.00000 -0.00000 -0.00000 0.01473 D103 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D112 -0.00704 -0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14036 0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 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 0.000053 0.000004 NO Predicted change in Energy=-2.669577D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726679 2.571947 2 9 0 -3.562992 -1.071735 1.753724 3 9 0 -7.004173 -1.083851 -1.411533 4 8 0 -0.860873 0.258458 -1.269387 5 7 0 -2.103471 2.031836 0.710605 6 7 0 1.541902 -1.033020 0.241348 7 7 0 -1.798986 2.729516 -0.403057 8 7 0 -3.482946 3.731098 0.711428 9 7 0 8.620930 0.986145 -1.665621 10 6 0 -1.547675 -0.221113 -0.144926 11 6 0 -0.889162 -1.576747 0.259139 12 6 0 -1.407293 0.798729 1.007997 13 6 0 -3.027263 -0.455950 -0.471874 14 6 0 -0.801470 -2.524447 -0.938164 15 6 0 0.471846 -1.400740 0.874606 16 6 0 -3.961824 -0.867186 0.477985 17 6 0 -3.505975 -0.269870 -1.770084 18 6 0 2.641019 -0.979562 1.066901 19 6 0 -5.299321 -1.084682 0.194686 20 6 0 -4.839746 -0.476110 -2.105849 21 6 0 -3.110463 2.639857 1.357025 22 6 0 2.392183 -1.322838 2.372492 23 6 0 -5.716744 -0.880312 -1.111881 24 6 0 3.933584 -0.568408 0.501215 25 6 0 -2.655898 3.736682 -0.357964 26 6 0 5.117462 -0.612715 1.250850 27 6 0 3.990438 -0.117254 -0.824692 28 6 0 6.322818 -0.213605 0.698904 29 6 0 5.191559 0.283471 -1.386936 30 6 0 6.367437 0.238900 -0.627073 31 6 0 7.610002 0.650959 -1.200532 32 1 0 -1.538702 -2.019633 1.021261 33 1 0 -0.345912 1.022490 1.144188 34 1 0 -1.815387 0.405589 1.939312 35 1 0 -0.137761 -2.106958 -1.696572 36 1 0 -1.789385 -2.680566 -1.379113 37 1 0 -0.406939 -3.493527 -0.621796 38 1 0 -1.036877 1.216828 -1.329787 39 1 0 -2.794827 0.038125 -2.528388 40 1 0 -5.988625 -1.401977 0.967882 41 1 0 -5.200493 -0.328862 -3.117477 42 1 0 -3.527742 2.261400 2.279962 43 1 0 3.074640 -1.355098 3.209632 44 1 0 -2.674863 4.499374 -1.124179 45 1 0 5.104032 -0.969953 2.275522 46 1 0 3.073674 -0.085968 -1.403049 47 1 0 7.234569 -0.252423 1.285433 48 1 0 5.227048 0.633147 -2.413334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429024 0.000000 3 F 8.732542 4.675546 0.000000 4 O 4.610877 4.267324 6.289844 0.000000 5 N 5.067320 3.584752 6.182868 2.934159 0.000000 6 N 2.560374 5.324351 8.704596 3.118263 4.785634 7 N 5.929249 4.713059 6.530909 2.781494 1.348967 8 N 7.147319 4.915281 6.331646 4.781017 2.188708 9 N 9.349954 12.820871 15.763670 9.517937 11.034160 10 C 3.857808 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358259 2.388550 3.834090 12 C 3.665450 2.949878 6.381481 2.403527 1.446949 13 C 5.007363 2.370544 4.134373 2.416537 2.905293 14 C 3.915889 4.120999 6.385368 2.803177 5.017307 15 C 1.749068 4.142585 7.824175 3.020892 4.294384 16 C 5.218507 1.352190 3.587912 3.733132 3.451364 17 C 6.245469 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242594 9.959079 4.387959 5.630778 19 C 6.522257 2.333582 2.342320 4.862854 4.493586 20 C 7.387961 4.108671 2.352906 4.131669 4.659336 21 C 5.947318 3.760062 6.057383 4.198780 1.342230 22 C 1.712244 5.992498 10.132495 5.132851 5.850352 23 C 7.481951 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617137 11.115702 5.177409 6.576561 25 C 7.068695 5.329439 6.576857 4.018811 2.086508 26 C 4.705983 8.707115 12.419512 6.546070 7.708916 27 C 4.969022 8.038256 11.052609 4.886116 6.641645 28 C 6.079708 9.978891 13.521093 7.463407 8.720350 29 C 6.287104 9.399068 12.272166 6.053625 7.789347 30 C 6.764804 10.295600 13.459755 7.256819 8.761295 31 C 8.190138 11.684651 14.718294 8.480243 9.995540 32 H 2.772009 2.352182 6.055208 3.300943 4.102423 33 H 3.282705 3.886761 7.436452 2.583462 2.072628 34 H 3.387924 2.295877 6.353747 3.350894 2.058493 35 H 4.374443 4.970758 6.948065 2.510094 5.175725 36 H 4.787462 3.943182 5.453857 3.084159 5.164524 37 H 3.825934 4.633449 7.067795 3.834426 5.931539 38 H 5.200568 4.596392 6.395970 0.976267 2.442348 39 H 6.451717 4.489805 4.497198 2.318147 3.865738 40 H 6.925034 2.571051 2.606560 5.835773 5.191501 41 H 8.343606 5.192482 2.594902 4.753176 5.460645 42 H 5.848564 3.374605 6.074819 4.870508 2.131696 43 H 2.448292 6.801332 11.091042 6.176847 6.673028 44 H 8.005499 6.333115 7.070920 4.614869 3.127565 45 H 4.438825 8.683313 12.657645 7.046664 7.962902 46 H 4.892590 7.415004 10.127135 3.951855 5.979587 47 H 6.782687 10.838722 14.515739 8.504369 9.630538 48 H 7.110080 9.876021 12.391709 6.205787 8.090231 6 7 8 9 10 6 N 0.000000 7 N 5.072817 0.000000 8 N 6.940237 2.254099 0.000000 9 N 7.604354 10.639927 12.636809 0.000000 10 C 3.217745 2.972541 4.483145 10.352319 0.000000 11 C 2.491190 4.450864 5.924990 10.035684 1.560337 12 C 3.555391 2.423311 3.604869 10.380202 1.545644 13 C 4.660360 3.414762 4.374840 11.797672 1.533370 14 C 3.017780 5.374524 7.003093 10.081422 2.547822 15 C 1.296631 4.883453 6.480954 8.863269 2.551358 16 C 5.511306 4.288399 4.629042 12.897890 2.575566 17 C 5.487196 3.711994 4.708097 12.192223 2.545281 18 C 1.375665 5.969228 7.734316 6.862216 4.425938 19 C 6.841577 5.211310 5.172811 14.195860 3.864704 20 C 6.822384 4.735163 5.241999 13.547021 3.840310 21 C 6.031523 2.196793 1.321494 12.226886 3.589333 22 C 2.312736 6.456868 7.925815 7.773998 4.803506 23 C 7.385289 5.374209 5.438695 14.469250 4.330206 24 C 2.450212 6.675056 8.575248 5.392867 5.530128 25 C 6.382065 1.323146 1.351902 11.680850 4.115542 26 C 3.739035 7.857682 9.650218 4.830780 6.820967 27 C 2.823189 6.465238 8.545229 4.833850 5.580641 28 C 4.872161 8.708615 10.569477 3.508803 7.915602 29 C 4.207666 7.471203 9.567460 3.511695 6.871278 30 C 5.065346 8.540716 10.536465 2.591367 7.943115 31 C 6.460390 9.668786 11.670319 1.162167 9.259474 32 H 3.327430 4.964962 6.078404 10.930332 2.143536 33 H 2.933272 2.723845 4.167112 9.396840 2.156988 34 H 4.027911 3.299636 3.917584 11.056640 2.192823 35 H 2.780313 5.274877 7.146441 9.288859 2.819906 36 H 4.054353 5.497433 6.953268 11.040902 2.762345 37 H 3.255318 6.380589 7.964579 10.132100 3.498197 38 H 3.765685 1.930768 4.058494 9.666396 1.931964 39 H 5.256044 3.571039 4.960641 11.487497 2.702496 40 H 7.574484 6.041670 5.717749 15.035875 4.728088 41 H 7.565542 5.319023 5.838985 13.959543 4.710706 42 H 6.380473 3.225883 2.149958 12.836826 3.995450 43 H 3.356148 7.313537 8.666738 7.746666 5.822781 44 H 7.088946 2.102279 2.147719 11.841912 4.951009 45 H 4.102513 8.277229 9.913752 5.632717 7.117902 46 H 2.438704 5.715746 7.875930 5.656007 4.791451 47 H 5.840026 9.661681 11.448278 3.487802 8.898018 48 H 4.837742 7.602705 9.758352 3.493153 7.195297 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074127 0.000000 15 C 1.504035 2.895966 3.866445 2.483986 0.000000 16 C 3.161111 3.095450 1.394543 3.839249 4.483237 17 C 3.559970 3.641992 1.396117 3.617949 4.908800 18 C 3.670325 4.422060 5.896729 4.272901 2.218035 19 C 4.437994 4.399613 2.449868 4.856638 5.819669 20 C 4.734099 4.806557 2.440365 4.676201 6.160444 21 C 4.890735 2.532265 3.596640 6.104866 5.421447 22 C 3.911260 4.560582 6.181610 4.754338 2.436683 23 C 5.066584 5.087675 2.796963 5.185873 6.520401 24 C 4.932974 5.536322 7.029434 5.321526 3.579920 25 C 5.633357 3.472238 4.210588 6.555706 6.139635 26 C 6.163796 6.680088 8.326397 6.593956 4.726975 27 C 5.207235 5.773497 7.034722 5.363752 4.112838 28 C 7.352836 7.802241 9.426211 7.666516 5.972774 29 C 6.568496 7.038894 8.302596 6.633415 5.497893 30 C 7.532608 7.964502 9.421640 7.689350 6.300909 31 C 8.906688 9.284989 10.719495 8.994715 7.711610 32 H 1.094934 2.821455 2.624951 2.153531 2.108754 33 H 2.799012 1.093227 3.462237 4.138175 2.571662 34 H 2.758719 1.090159 2.832792 4.230013 3.102879 35 H 2.161141 4.167663 3.546115 1.090867 2.735200 36 H 2.170873 4.236718 2.702654 1.093063 3.439531 37 H 2.163939 4.698978 4.014405 1.093096 2.718684 38 H 3.217230 2.403591 2.737853 3.769075 3.739954 39 H 3.742950 3.874246 2.127766 3.615116 4.931719 40 H 5.151445 5.082649 3.426008 5.639107 6.461144 41 H 5.616612 5.716587 3.426120 5.377862 7.018624 42 H 5.077126 2.872909 3.899625 6.379125 5.602053 43 H 4.946339 5.438188 7.182978 5.796190 3.496994 44 H 6.482403 4.455074 5.010482 7.271745 6.979131 45 H 6.352352 6.865290 8.598275 6.900665 4.858527 46 H 4.548556 5.164774 6.182670 4.602069 3.699439 47 H 8.294704 8.709975 10.413200 8.642014 6.871815 48 H 7.030915 7.466417 8.549213 6.963444 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630006 6.807179 0.000000 19 C 1.384363 2.782145 7.988793 0.000000 20 C 2.756789 1.390762 8.141355 2.423641 0.000000 21 C 3.714414 4.289727 6.801759 4.473737 4.969021 22 C 6.646064 7.284089 1.372708 7.997424 8.548292 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901093 7.784277 1.469616 9.252407 9.152958 25 C 4.857968 4.332341 7.233985 5.526180 5.056868 26 C 9.115673 9.143700 2.510216 10.480821 10.508667 27 C 8.093072 7.557332 2.478432 9.395460 8.929854 28 C 10.307756 10.134310 3.778591 11.665639 11.512532 29 C 9.412032 8.723536 3.757900 10.697286 10.085677 30 C 10.446924 9.952366 4.270877 11.770319 11.326914 31 C 11.791069 11.168583 5.700056 13.099988 12.533400 32 H 2.737664 3.837114 4.307424 3.962274 4.801893 33 H 4.133947 4.488783 3.596658 5.466076 5.744832 34 H 2.891820 4.132064 4.747557 4.171621 5.127131 35 H 4.570469 3.837338 4.077918 5.591387 4.993580 36 H 3.384767 2.985128 5.338996 4.164533 3.833076 37 H 4.554602 4.616769 4.296716 5.514035 5.563902 38 H 4.020755 2.915576 4.908682 5.078327 4.234398 39 H 3.349589 1.084259 6.596227 3.866306 2.150505 40 H 2.152655 3.865446 8.640544 1.083350 3.409542 41 H 3.840760 2.165719 8.911888 3.398744 1.084071 42 H 3.636427 4.776053 7.073116 4.322399 5.333916 43 H 7.563847 8.323448 2.218187 8.904283 9.574157 44 H 5.746578 4.884018 7.942178 6.309427 5.514149 45 H 9.242913 9.538830 2.743591 10.610033 10.877455 46 H 7.324399 6.592444 2.662020 8.582380 7.954142 47 H 11.242292 11.166727 4.655877 12.608758 12.543522 48 H 9.749158 8.803119 4.626057 10.979852 10.132391 21 22 23 24 25 21 C 0.000000 22 C 6.856620 0.000000 23 C 5.027901 8.836933 0.000000 24 C 7.787425 2.539048 9.789189 0.000000 25 C 2.085868 7.650964 5.590510 7.917908 0.000000 26 C 8.848121 3.031420 11.092075 1.401956 9.051555 27 C 7.923657 3.772246 9.741361 1.401714 7.697040 28 C 9.877356 4.413750 12.193216 2.423510 9.866057 29 C 9.055686 4.954799 10.973656 2.423491 8.635162 30 C 9.976565 5.219106 12.145580 2.801503 9.681295 31 C 11.199339 6.624803 13.414724 4.230702 10.752688 32 H 4.928897 4.214642 4.827462 5.685282 6.023750 33 H 3.209972 3.808735 6.128323 4.610690 3.867730 34 H 2.647307 4.569327 5.117022 6.005619 4.132810 35 H 6.379158 4.855176 5.742089 4.875782 6.502385 36 H 6.126875 5.779574 4.328565 6.383512 6.555506 37 H 6.988790 4.638183 5.938275 5.353281 7.576500 38 H 3.680182 5.649356 5.132898 5.589734 3.148863 39 H 4.686691 7.264703 3.374555 7.403911 4.290614 40 H 4.977114 8.498066 2.161358 9.968092 6.266638 41 H 5.762177 9.422127 2.143135 9.827700 5.533401 42 H 1.081279 6.921043 5.115339 8.175766 3.145668 43 H 7.592583 1.080552 9.807617 2.948252 8.455355 44 H 3.131122 8.473478 6.180147 8.485040 1.081269 45 H 9.019551 2.736432 11.338948 2.163181 9.450089 46 H 7.300116 4.031004 8.831038 2.144392 6.966553 47 H 10.741979 5.077026 13.186276 3.407542 10.790508 48 H 9.367848 5.896310 11.124339 3.407547 8.717643 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717378 3.719227 2.451973 2.453296 1.429200 32 H 6.807103 6.131719 8.072741 7.510001 8.386002 33 H 5.703835 4.896880 6.796924 6.133215 6.987163 34 H 7.040974 6.451409 8.255446 7.757327 8.577455 35 H 6.207852 4.664881 7.145780 5.849074 6.997462 36 H 7.674455 6.346992 8.729942 7.584138 8.696126 37 H 6.505758 5.547730 7.602090 6.796641 7.734547 38 H 6.919740 5.225781 7.767035 6.298240 7.501601 39 H 8.792641 6.997609 9.675238 8.071274 9.359615 40 H 11.137692 10.219859 12.371589 11.549130 12.566170 41 H 11.208169 9.474959 12.139388 10.552936 11.846581 42 H 9.168378 8.474662 10.279052 9.663568 10.509802 43 H 2.925932 4.318184 4.261152 5.319275 5.301287 44 H 9.617409 8.113519 10.319597 8.928801 10.008095 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302549 3.269920 0.000000 34 H 9.937644 2.607887 1.781051 0.000000 35 H 8.238931 3.058901 4.231629 4.727258 0.000000 36 H 9.973937 2.502293 4.707790 4.531774 1.776983 37 H 9.043397 2.480502 4.849416 4.872998 1.774873 38 H 8.666338 4.031618 2.575996 3.457050 3.462729 39 H 10.507103 4.290947 4.522607 4.588537 3.514726 40 H 13.922615 4.492901 6.144048 4.650472 6.467528 41 H 12.990131 5.778977 6.599613 6.129394 5.550843 42 H 11.779503 4.885474 3.598461 2.547987 6.810825 43 H 6.636513 5.149127 4.649641 5.350336 5.912330 44 H 10.981556 6.956381 4.760066 5.184858 7.099869 45 H 4.581505 6.841120 5.911991 7.062826 6.674331 46 H 4.600254 5.557910 4.405754 5.942720 3.805768 47 H 2.671529 8.953386 7.688241 9.097376 8.165960 48 H 2.673887 8.037976 6.623098 8.282100 6.066555 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969683 4.804739 0.000000 39 H 3.118176 4.670082 2.432359 0.000000 40 H 4.977629 6.169026 6.054522 4.949560 0.000000 41 H 4.493114 6.262722 4.787556 2.503784 4.296846 42 H 6.390129 7.160922 4.508418 5.347929 4.604111 43 H 6.817052 5.601261 6.642718 8.325658 9.336510 44 H 7.238826 8.323602 3.674287 4.678562 7.084044 45 H 7.987600 6.718161 7.449230 9.299771 11.177818 46 H 5.511974 4.933202 4.312688 5.976712 9.459306 47 H 9.717378 8.516744 8.798573 10.733985 13.276866 48 H 7.828195 7.209775 6.383690 8.044735 11.889729 41 42 43 44 45 41 H 0.000000 42 H 6.216101 0.000000 43 H 10.467249 7.585169 0.000000 44 H 5.802061 4.162224 9.279739 0.000000 45 H 11.648119 9.216788 2.267009 10.098650 0.000000 46 H 8.453408 7.915390 4.784090 7.358588 4.293678 47 H 13.191749 11.096654 4.714175 11.250896 2.456484 48 H 10.495470 10.066011 6.340640 8.890997 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757736 0.0628111 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735046098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3648 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 574. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3340 3008. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000035 -0.000000938 -0.000000865 2 9 0.000000035 -0.000000844 -0.000000432 3 9 0.000000066 0.000000132 -0.000000212 4 8 -0.000000076 0.000000382 0.000000032 5 7 -0.000000097 -0.000000449 0.000000761 6 7 0.000000117 0.000000048 -0.000000338 7 7 -0.000000163 0.000000032 0.000000879 8 7 -0.000000096 -0.000000391 0.000001300 9 7 -0.000000077 0.000001164 0.000000295 10 6 0.000000200 -0.000000140 0.000000026 11 6 0.000000018 0.000000045 -0.000000397 12 6 -0.000000061 -0.000000369 0.000000322 13 6 -0.000000004 0.000000047 -0.000000360 14 6 0.000000190 0.000000120 -0.000001003 15 6 0.000000134 -0.000000479 -0.000000361 16 6 -0.000000086 -0.000000578 0.000000232 17 6 -0.000000069 0.000000486 -0.000000104 18 6 -0.000000137 -0.000000294 -0.000000417 19 6 0.000000202 -0.000000359 -0.000000162 20 6 -0.000000135 0.000000476 0.000000018 21 6 -0.000000082 -0.000000754 0.000001268 22 6 0.000000290 -0.000000785 -0.000000424 23 6 0.000000046 0.000000165 -0.000000555 24 6 0.000000123 0.000000050 -0.000000162 25 6 -0.000000342 0.000000007 0.000001768 26 6 0.000000170 -0.000000221 -0.000000283 27 6 -0.000000060 0.000000640 -0.000000215 28 6 -0.000000086 0.000000046 0.000000017 29 6 -0.000000029 0.000000804 0.000000095 30 6 0.000000046 0.000000636 -0.000000060 31 6 -0.000000151 0.000000874 0.000000158 32 1 0.000000138 -0.000000431 -0.000000731 33 1 -0.000000041 -0.000000432 0.000000465 34 1 -0.000000046 -0.000000936 0.000000246 35 1 0.000000100 0.000000679 -0.000000754 36 1 0.000000116 0.000000438 -0.000000944 37 1 0.000000146 0.000000254 -0.000001267 38 1 -0.000000078 0.000000495 0.000000549 39 1 -0.000000006 0.000000784 0.000000143 40 1 0.000000050 -0.000000737 -0.000000388 41 1 -0.000000030 0.000000879 0.000000029 42 1 -0.000000186 -0.000001054 0.000001056 43 1 0.000000150 -0.000001004 -0.000000530 44 1 -0.000000249 0.000000201 0.000001806 45 1 0.000000067 -0.000000567 -0.000000444 46 1 -0.000000009 0.000000691 -0.000000038 47 1 0.000000050 -0.000000052 -0.000000181 48 1 -0.000000093 0.000001238 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001806 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000060 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -1.77D-11 DEPred=-2.67D-11 R= 6.64D-01 Trust test= 6.64D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-5.82580360D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390896D-03 Quartic linear search produced a step of -0.28856. Iteration 1 RMS(Cart)= 0.00001536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 -0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 -0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 -0.00000 0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 -0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 -0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 -0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 -0.00000 0.00000 2.19618 R16 2.94861 -0.00000 -0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 -0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 -0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 -0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 0.00000 2.06559 R28 2.06565 -0.00000 -0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 -0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 -0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 -0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 -0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 -0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 -0.00000 0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 -0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 -0.00000 0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 -0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 -0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 -0.00000 0.00000 1.90501 A11 1.93266 -0.00000 -0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 -0.00000 0.00000 -0.00000 1.91959 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 -0.00000 0.00000 0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 0.00000 1.96730 A17 1.85595 0.00000 -0.00000 0.00000 0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 -0.00000 0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 -0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 -0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94474 -0.00000 -0.00000 0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 -0.00000 0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 -0.00000 -0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 -0.00000 -0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 -0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 -0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 -0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 -0.00000 0.00000 -0.00000 0.00000 1.98248 A37 2.11082 -0.00000 -0.00000 0.00000 -0.00000 2.11082 A38 2.18967 0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 -0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 0.00000 0.00000 -0.00000 0.00000 2.13361 A43 2.05251 -0.00000 -0.00000 -0.00000 -0.00000 2.05251 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 -0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 -0.00000 0.00000 2.11144 A50 2.12242 -0.00000 -0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 0.00000 -0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92864 -0.00000 -0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 -0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 -0.00000 -0.00000 -0.00000 1.92268 A58 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0.00000 2.10118 A77 2.09006 -0.00000 -0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 -0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 -0.00000 -0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 -0.00000 -0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 0.00000 -0.00000 0.00000 0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D3 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D5 -2.79238 0.00000 0.00000 -0.00000 0.00000 -2.79238 D6 -0.71241 -0.00000 0.00000 -0.00000 0.00000 -0.71241 D7 1.41114 -0.00000 0.00000 -0.00000 0.00000 1.41114 D8 3.10117 0.00000 0.00000 -0.00000 0.00000 3.10117 D9 0.00208 0.00000 -0.00000 0.00000 -0.00000 0.00208 D10 -0.99656 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-0.00000 -3.14094 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 -0.00000 -0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.102370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726698 2.571943 2 9 0 -3.562990 -1.071728 1.753728 3 9 0 -7.004181 -1.083837 -1.411519 4 8 0 -0.860874 0.258442 -1.269396 5 7 0 -2.103457 2.031833 0.710595 6 7 0 1.541899 -1.033029 0.241346 7 7 0 -1.798973 2.729507 -0.403071 8 7 0 -3.482916 3.731107 0.711421 9 7 0 8.620917 0.986186 -1.665606 10 6 0 -1.547674 -0.221122 -0.144931 11 6 0 -0.889165 -1.576758 0.259137 12 6 0 -1.407284 0.798723 1.007988 13 6 0 -3.027264 -0.455954 -0.471874 14 6 0 -0.801477 -2.524461 -0.938164 15 6 0 0.471843 -1.400753 0.874604 16 6 0 -3.961825 -0.867181 0.477989 17 6 0 -3.505979 -0.269876 -1.770083 18 6 0 2.641016 -0.979572 1.066899 19 6 0 -5.299324 -1.084672 0.194695 20 6 0 -4.839753 -0.476109 -2.105844 21 6 0 -3.110439 2.639865 1.357021 22 6 0 2.392181 -1.322854 2.372489 23 6 0 -5.716750 -0.880303 -1.111872 24 6 0 3.933580 -0.568410 0.501216 25 6 0 -2.655875 3.736680 -0.357976 26 6 0 5.117458 -0.612719 1.250850 27 6 0 3.990430 -0.117243 -0.824687 28 6 0 6.322812 -0.213599 0.698908 29 6 0 5.191550 0.283492 -1.386927 30 6 0 6.367429 0.238919 -0.627066 31 6 0 7.609991 0.650989 -1.200520 32 1 0 -1.538707 -2.019640 1.021261 33 1 0 -0.345902 1.022479 1.144177 34 1 0 -1.815378 0.405587 1.939305 35 1 0 -0.137767 -2.106974 -1.696573 36 1 0 -1.789394 -2.680576 -1.379112 37 1 0 -0.406949 -3.493541 -0.621794 38 1 0 -1.036873 1.216813 -1.329798 39 1 0 -2.794831 0.038113 -2.528390 40 1 0 -5.988628 -1.401960 0.967893 41 1 0 -5.200501 -0.328863 -3.117471 42 1 0 -3.527714 2.261417 2.279962 43 1 0 3.074638 -1.355113 3.209629 44 1 0 -2.674839 4.499369 -1.124194 45 1 0 5.104029 -0.969967 2.275519 46 1 0 3.073667 -0.085956 -1.403044 47 1 0 7.234563 -0.252418 1.285436 48 1 0 5.227037 0.633178 -2.413322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429023 0.000000 3 F 8.732542 4.675546 0.000000 4 O 4.610881 4.267325 6.289843 0.000000 5 N 5.067324 3.584754 6.182869 2.934159 0.000000 6 N 2.560373 5.324348 8.704597 3.118262 4.785623 7 N 5.929255 4.713059 6.530907 2.781493 1.348967 8 N 7.147323 4.915287 6.331656 4.781019 2.188708 9 N 9.349954 12.820860 15.763668 9.517928 11.034124 10 C 3.857811 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104544 6.358261 2.388550 3.834090 12 C 3.665455 2.949879 6.381481 2.403528 1.446949 13 C 5.007364 2.370545 4.134372 2.416537 2.905295 14 C 3.915886 4.121003 6.385373 2.803176 5.017307 15 C 1.749067 4.142584 7.824176 3.020894 4.294382 16 C 5.218507 1.352190 3.587912 3.733132 3.451365 17 C 6.245470 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242589 9.959078 4.387959 5.630767 19 C 6.522256 2.333582 2.342320 4.862854 4.493587 20 C 7.387961 4.108671 2.352906 4.131669 4.659337 21 C 5.947321 3.760068 6.057392 4.198783 1.342230 22 C 1.712244 5.992494 10.132495 5.132854 5.850348 23 C 7.481951 3.589845 1.337420 4.990099 4.985761 24 C 3.978311 7.617130 11.115701 5.177406 6.576542 25 C 7.068700 5.329442 6.576861 4.018813 2.086508 26 C 4.705983 8.707109 12.419512 6.546068 7.708900 27 C 4.969022 8.038248 11.052608 4.886109 6.641617 28 C 6.079707 9.978883 13.521092 7.463403 8.720327 29 C 6.287104 9.399059 12.272165 6.053617 7.789314 30 C 6.764803 10.295591 13.459754 7.256813 8.761266 31 C 8.190138 11.684641 14.718293 8.480235 9.995507 32 H 2.772008 2.352184 6.055208 3.300943 4.102425 33 H 3.282711 3.886761 7.436452 2.583463 2.072628 34 H 3.387927 2.295877 6.353746 3.350894 2.058493 35 H 4.374440 4.970760 6.948072 2.510092 5.175724 36 H 4.787459 3.943187 5.453864 3.084156 5.164525 37 H 3.825929 4.633452 7.067800 3.834425 5.931539 38 H 5.200574 4.596393 6.395970 0.976267 2.442348 39 H 6.451718 4.489805 4.497199 2.318146 3.865739 40 H 6.925033 2.571051 2.606560 5.835774 5.191502 41 H 8.343607 5.192482 2.594902 4.753175 5.460647 42 H 5.848567 3.374614 6.074832 4.870512 2.131697 43 H 2.448293 6.801329 11.091041 6.176851 6.673024 44 H 8.005504 6.333117 7.070922 4.614869 3.127565 45 H 4.438825 8.683308 12.657644 7.046664 7.962891 46 H 4.892590 7.414996 10.127134 3.951846 5.979557 47 H 6.782687 10.838714 14.515738 8.504366 9.630517 48 H 7.110080 9.876011 12.391708 6.205776 8.090194 6 7 8 9 10 6 N 0.000000 7 N 5.072807 0.000000 8 N 6.940226 2.254099 0.000000 9 N 7.604354 10.639890 12.636757 0.000000 10 C 3.217742 2.972540 4.483148 10.352308 0.000000 11 C 2.491190 4.450863 5.924992 10.035685 1.560337 12 C 3.555381 2.423311 3.604869 10.380177 1.545644 13 C 4.660359 3.414761 4.374847 11.797665 1.533370 14 C 3.017784 5.374523 7.003098 10.081435 2.547822 15 C 1.296632 4.883452 6.480952 8.863269 2.551358 16 C 5.511304 4.288398 4.629050 12.897882 2.575567 17 C 5.487196 3.711993 4.708106 12.192220 2.545282 18 C 1.375665 5.969219 7.734301 6.862216 4.425935 19 C 6.841576 5.211309 5.172820 14.195854 3.864704 20 C 6.822385 4.735161 5.242009 13.547020 3.840310 21 C 6.031511 2.196793 1.321494 12.226841 3.589337 22 C 2.312736 6.456867 7.925808 7.773997 4.803506 23 C 7.385289 5.374207 5.438705 14.469247 4.330207 24 C 2.450213 6.675039 8.575223 5.392867 5.530122 25 C 6.382055 1.323146 1.351902 11.680803 4.115543 26 C 3.739035 7.857667 9.650194 4.830780 6.820963 27 C 2.823190 6.465209 8.545194 4.833850 5.580633 28 C 4.872162 8.708594 10.569445 3.508803 7.915596 29 C 4.207666 7.471169 9.567418 3.511695 6.871268 30 C 5.065346 8.540686 10.536424 2.591367 7.943107 31 C 6.460390 9.668751 11.670271 1.162167 9.259464 32 H 3.327431 4.964962 6.078408 10.930334 2.143536 33 H 2.933259 2.723846 4.167110 9.396810 2.156988 34 H 4.027901 3.299636 3.917584 11.056615 2.192822 35 H 2.780317 5.274874 7.146444 9.288872 2.819906 36 H 4.054356 5.497431 6.953275 11.040915 2.762345 37 H 3.255325 6.380587 7.964583 10.132121 3.498197 38 H 3.765680 1.930767 4.058495 9.666378 1.931964 39 H 5.256045 3.571038 4.960649 11.487495 2.702495 40 H 7.574484 6.041669 5.717757 15.035869 4.728089 41 H 7.565544 5.319021 5.838996 13.959544 4.710706 42 H 6.380462 3.225883 2.149958 12.836781 3.995455 43 H 3.356148 7.313536 8.666730 7.746664 5.822781 44 H 7.088936 2.102278 2.147719 11.841862 4.951010 45 H 4.102512 8.277221 9.913734 5.632717 7.117900 46 H 2.438705 5.715714 7.875895 5.656007 4.791441 47 H 5.840026 9.661662 11.448246 3.487802 8.898012 48 H 4.837743 7.602665 9.758303 3.493153 7.195286 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074130 0.000000 15 C 1.504035 2.895963 3.866445 2.483987 0.000000 16 C 3.161112 3.095450 1.394543 3.839252 4.483237 17 C 3.559971 3.641992 1.396117 3.617952 4.908801 18 C 3.670325 4.422051 5.896727 4.272905 2.218035 19 C 4.437995 4.399613 2.449868 4.856643 5.819669 20 C 4.734100 4.806557 2.440365 4.676205 6.160445 21 C 4.890737 2.532265 3.596647 6.104870 5.421445 22 C 3.911260 4.560579 6.181609 4.754338 2.436683 23 C 5.066586 5.087674 2.796963 5.185878 6.520402 24 C 4.932974 5.536307 7.029431 5.321533 3.579921 25 C 5.633357 3.472238 4.210592 6.555707 6.139633 26 C 6.163796 6.680075 8.326394 6.593961 4.726975 27 C 5.207236 5.773475 7.034717 5.363763 4.112838 28 C 7.352837 7.802224 9.426207 7.666523 5.972774 29 C 6.568497 7.038870 8.302590 6.633427 5.497893 30 C 7.532609 7.964480 9.421634 7.689360 6.300909 31 C 8.906689 9.284965 10.719489 8.994727 7.711610 32 H 1.094934 2.821456 2.624951 2.153531 2.108754 33 H 2.799010 1.093227 3.462237 4.138172 2.571659 34 H 2.758718 1.090160 2.832791 4.230012 3.102876 35 H 2.161141 4.167661 3.546117 1.090867 2.735200 36 H 2.170873 4.236718 2.702656 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718685 38 H 3.217230 2.403591 2.737853 3.769074 3.739955 39 H 3.742950 3.874246 2.127765 3.615116 4.931720 40 H 5.151447 5.082649 3.426008 5.639112 6.461145 41 H 5.616613 5.716587 3.426120 5.377866 7.018625 42 H 5.077130 2.872910 3.899635 6.379132 5.602051 43 H 4.946339 5.438185 7.182977 5.796191 3.496994 44 H 6.482404 4.455074 5.010485 7.271746 6.979129 45 H 6.352351 6.865282 8.598273 6.900667 4.858527 46 H 4.548557 5.164751 6.182664 4.602082 3.699440 47 H 8.294705 8.709960 10.413197 8.642021 6.871815 48 H 7.030916 7.466391 8.549206 6.963459 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630004 6.807179 0.000000 19 C 1.384363 2.782145 7.988791 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714422 4.289735 6.801744 4.473745 4.969030 22 C 6.646063 7.284090 1.372708 7.997422 8.548293 23 C 2.368036 2.386078 8.637659 1.386769 1.385813 24 C 7.901089 7.784276 1.469617 9.252404 9.152958 25 C 4.857971 4.332346 7.233973 5.526183 5.056873 26 C 9.115669 9.143700 2.510216 10.480817 10.508667 27 C 8.093067 7.557329 2.478433 9.395456 8.929853 28 C 10.307750 10.134309 3.778591 11.665634 11.512532 29 C 9.412026 8.723534 3.757901 10.697281 10.085676 30 C 10.446917 9.952364 4.270877 11.770314 11.326913 31 C 11.791062 11.168580 5.700055 13.099983 12.533398 32 H 2.737664 3.837113 4.307424 3.962274 4.801893 33 H 4.133947 4.488784 3.596645 5.466076 5.744832 34 H 2.891819 4.132064 4.747547 4.171620 5.127130 35 H 4.570473 3.837341 4.077922 5.591392 4.993585 36 H 3.384772 2.985130 5.338999 4.164540 3.833081 37 H 4.554605 4.616771 4.296722 5.514040 5.563906 38 H 4.020755 2.915576 4.908679 5.078326 4.234398 39 H 3.349589 1.084259 6.596227 3.866306 2.150506 40 H 2.152655 3.865446 8.640542 1.083350 3.409542 41 H 3.840761 2.165719 8.911889 3.398744 1.084071 42 H 3.636438 4.776064 7.073101 4.322412 5.333929 43 H 7.563845 8.323449 2.218187 8.904280 9.574157 44 H 5.746581 4.884022 7.942166 6.309429 5.514152 45 H 9.242910 9.538829 2.743590 10.610030 10.877455 46 H 7.324393 6.592442 2.662021 8.582376 7.954141 47 H 11.242286 11.166725 4.655877 12.608754 12.543521 48 H 9.749151 8.803115 4.626057 10.979847 10.132390 21 22 23 24 25 21 C 0.000000 22 C 6.856613 0.000000 23 C 5.027910 8.836933 0.000000 24 C 7.787402 2.539047 9.789187 0.000000 25 C 2.085868 7.650960 5.590514 7.917886 0.000000 26 C 8.848099 3.031419 11.092074 1.401956 9.051536 27 C 7.923625 3.772246 9.741359 1.401714 7.697007 28 C 9.877327 4.413749 12.193214 2.423510 9.866029 29 C 9.055648 4.954798 10.973654 2.423491 8.635122 30 C 9.976528 5.219106 12.145578 2.801503 9.681258 31 C 11.199297 6.624802 13.414721 4.230702 10.752645 32 H 4.928901 4.214642 4.827462 5.685282 6.023751 33 H 3.209969 3.808731 6.128323 4.610671 3.867729 34 H 2.647307 4.569322 5.117021 6.005604 4.132810 35 H 6.379161 4.855177 5.742094 4.875789 6.502385 36 H 6.126882 5.779575 4.328571 6.383518 6.555509 37 H 6.988794 4.638183 5.938280 5.353292 7.576501 38 H 3.680183 5.649358 5.132897 5.589725 3.148863 39 H 4.686698 7.264705 3.374555 7.403910 4.290618 40 H 4.977122 8.498064 2.161358 9.968089 6.266641 41 H 5.762186 9.422128 2.143135 9.827701 5.533406 42 H 1.081279 6.921033 5.115352 8.175742 3.145668 43 H 7.592575 1.080552 9.807616 2.948251 8.455351 44 H 3.131122 8.473474 6.180149 8.485019 1.081269 45 H 9.019535 2.736431 11.338947 2.163181 9.450076 46 H 7.300083 4.031004 8.831036 2.144392 6.966517 47 H 10.741950 5.077026 13.186275 3.407542 10.790481 48 H 9.367806 5.896309 11.124337 3.407547 8.717596 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131720 8.072742 7.510003 8.386003 33 H 5.703819 4.896853 6.796904 6.133186 6.987137 34 H 7.040961 6.451389 8.255429 7.757304 8.577434 35 H 6.207857 4.664893 7.145787 5.849088 6.997473 36 H 7.674459 6.347002 8.729949 7.584150 8.696136 37 H 6.505767 5.547748 7.602102 6.796661 7.734564 38 H 6.919734 5.225765 7.767025 6.298222 7.501586 39 H 8.792641 6.997607 9.675237 8.071272 9.359613 40 H 11.137688 10.219855 12.371584 11.549125 12.566165 41 H 11.208170 9.474960 12.139389 10.552937 11.846582 42 H 9.168354 8.474631 10.279022 9.663531 10.509765 43 H 2.925932 4.318183 4.261151 5.319274 5.301286 44 H 9.617389 8.113485 10.319569 8.928759 10.008056 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302520 3.269920 0.000000 34 H 9.937621 2.607888 1.781051 0.000000 35 H 8.238943 3.058901 4.231625 4.727256 0.000000 36 H 9.973949 2.502293 4.707788 4.531774 1.776983 37 H 9.043417 2.480502 4.849414 4.872998 1.774873 38 H 8.666321 4.031618 2.575997 3.457050 3.462727 39 H 10.507101 4.290945 4.522607 4.588536 3.514728 40 H 13.922609 4.492902 6.144048 4.650471 6.467534 41 H 12.990132 5.778976 6.599614 6.129394 5.550848 42 H 11.779461 4.885481 3.598458 2.547988 6.810830 43 H 6.636512 5.149127 4.649638 5.350332 5.912331 44 H 10.981511 6.956382 4.760065 5.184858 7.099869 45 H 4.581505 6.841119 5.911981 7.062817 6.674333 46 H 4.600254 5.557911 4.405725 5.942699 3.805783 47 H 2.671529 8.953386 7.688223 9.097360 8.165966 48 H 2.673887 8.037978 6.623066 8.282076 6.066571 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969681 4.804738 0.000000 39 H 3.118175 4.670082 2.432359 0.000000 40 H 4.977636 6.169031 6.054522 4.949560 0.000000 41 H 4.493118 6.262726 4.787556 2.503785 4.296846 42 H 6.390139 7.160929 4.508421 5.347938 4.604123 43 H 6.817053 5.601261 6.642720 8.325660 9.336507 44 H 7.238827 8.323602 3.674287 4.678565 7.084046 45 H 7.987602 6.718164 7.449228 9.299771 11.177814 46 H 5.511986 4.933222 4.312668 5.976710 9.459302 47 H 9.717385 8.516755 8.798565 10.733984 13.276862 48 H 7.828209 7.209798 6.383668 8.044732 11.889724 41 42 43 44 45 41 H 0.000000 42 H 6.216113 0.000000 43 H 10.467250 7.585158 0.000000 44 H 5.802064 4.162224 9.279735 0.000000 45 H 11.648120 9.216770 2.267008 10.098637 0.000000 46 H 8.453409 7.915360 4.784089 7.358552 4.293678 47 H 13.191750 11.096624 4.714173 11.250869 2.456485 48 H 10.495471 10.065970 6.340639 8.890947 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757733 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1738245801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1887. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3648 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1887. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3369 1629. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000120 -0.000000976 -0.000000635 2 9 0.000000102 -0.000000876 -0.000000307 3 9 0.000000060 0.000000126 -0.000000247 4 8 -0.000000065 0.000000412 0.000000113 5 7 -0.000000305 -0.000000444 0.000000901 6 7 0.000000128 0.000000104 -0.000000413 7 7 -0.000000062 0.000000037 0.000001019 8 7 -0.000000210 -0.000000586 0.000001565 9 7 -0.000000060 0.000001127 0.000000256 10 6 0.000000030 -0.000000031 -0.000000044 11 6 0.000000067 -0.000000131 -0.000000553 12 6 0.000000030 -0.000000438 0.000000360 13 6 -0.000000002 -0.000000015 -0.000000100 14 6 0.000000144 0.000000257 -0.000000928 15 6 0.000000087 -0.000000360 -0.000000442 16 6 -0.000000014 -0.000000430 -0.000000263 17 6 0.000000011 0.000000478 0.000000039 18 6 0.000000024 -0.000000298 -0.000000448 19 6 0.000000117 -0.000000378 -0.000000279 20 6 -0.000000042 0.000000507 -0.000000042 21 6 -0.000000089 -0.000000647 0.000001150 22 6 0.000000107 -0.000000741 -0.000000453 23 6 0.000000012 0.000000076 -0.000000203 24 6 0.000000046 0.000000061 -0.000000259 25 6 -0.000000278 0.000000031 0.000001532 26 6 0.000000068 -0.000000189 -0.000000272 27 6 -0.000000009 0.000000566 -0.000000077 28 6 0.000000037 0.000000139 -0.000000192 29 6 0.000000017 0.000000819 0.000000107 30 6 0.000000005 0.000000620 -0.000000018 31 6 -0.000000202 0.000000866 0.000000232 32 1 0.000000110 -0.000000457 -0.000000703 33 1 -0.000000035 -0.000000468 0.000000471 34 1 -0.000000022 -0.000000859 0.000000189 35 1 0.000000094 0.000000634 -0.000000746 36 1 0.000000135 0.000000432 -0.000000953 37 1 0.000000175 0.000000209 -0.000001278 38 1 -0.000000091 0.000000455 0.000000549 39 1 -0.000000040 0.000000803 0.000000102 40 1 0.000000091 -0.000000725 -0.000000420 41 1 -0.000000042 0.000000884 -0.000000016 42 1 -0.000000087 -0.000001063 0.000000887 43 1 0.000000129 -0.000001045 -0.000000527 44 1 -0.000000273 0.000000274 0.000001772 45 1 0.000000079 -0.000000582 -0.000000413 46 1 -0.000000025 0.000000693 -0.000000039 47 1 0.000000018 -0.000000073 -0.000000182 48 1 -0.000000088 0.000001201 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001772 RMS 0.000000508 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 0.000000023 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -1.68D-11 DEPred=-1.10D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 2.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-6.80239718D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390892D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 -0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 -0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.071471D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726700 2.571942 2 9 0 -3.562989 -1.071733 1.753726 3 9 0 -7.004180 -1.083840 -1.411519 4 8 0 -0.860875 0.258444 -1.269396 5 7 0 -2.103458 2.031834 0.710595 6 7 0 1.541898 -1.033025 0.241347 7 7 0 -1.798974 2.729508 -0.403070 8 7 0 -3.482917 3.731109 0.711423 9 7 0 8.620919 0.986179 -1.665608 10 6 0 -1.547674 -0.221121 -0.144931 11 6 0 -0.889165 -1.576756 0.259137 12 6 0 -1.407286 0.798723 1.007988 13 6 0 -3.027264 -0.455954 -0.471874 14 6 0 -0.801476 -2.524459 -0.938164 15 6 0 0.471844 -1.400751 0.874604 16 6 0 -3.961824 -0.867184 0.477988 17 6 0 -3.505980 -0.269874 -1.770083 18 6 0 2.641016 -0.979570 1.066899 19 6 0 -5.299323 -1.084676 0.194694 20 6 0 -4.839754 -0.476108 -2.105844 21 6 0 -3.110440 2.639866 1.357021 22 6 0 2.392181 -1.322855 2.372489 23 6 0 -5.716750 -0.880305 -1.111872 24 6 0 3.933580 -0.568407 0.501216 25 6 0 -2.655875 3.736682 -0.357975 26 6 0 5.117457 -0.612714 1.250851 27 6 0 3.990431 -0.117245 -0.824688 28 6 0 6.322812 -0.213596 0.698909 29 6 0 5.191551 0.283487 -1.386929 30 6 0 6.367430 0.238917 -0.627066 31 6 0 7.609992 0.650985 -1.200522 32 1 0 -1.538707 -2.019638 1.021260 33 1 0 -0.345904 1.022479 1.144179 34 1 0 -1.815381 0.405587 1.939305 35 1 0 -0.137764 -2.106974 -1.696572 36 1 0 -1.789392 -2.680574 -1.379114 37 1 0 -0.406950 -3.493540 -0.621793 38 1 0 -1.036873 1.216815 -1.329797 39 1 0 -2.794832 0.038118 -2.528389 40 1 0 -5.988626 -1.401967 0.967892 41 1 0 -5.200503 -0.328860 -3.117471 42 1 0 -3.527716 2.261417 2.279962 43 1 0 3.074639 -1.355117 3.209628 44 1 0 -2.674839 4.499372 -1.124192 45 1 0 5.104028 -0.969958 2.275521 46 1 0 3.073668 -0.085960 -1.403045 47 1 0 7.234563 -0.252413 1.285437 48 1 0 5.227039 0.633170 -2.413325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732541 4.675545 0.000000 4 O 4.610883 4.267325 6.289843 0.000000 5 N 5.067328 3.584757 6.182869 2.934159 0.000000 6 N 2.560374 5.324346 8.704597 3.118261 4.785622 7 N 5.929258 4.713062 6.530909 2.781493 1.348967 8 N 7.147326 4.915293 6.331660 4.781019 2.188708 9 N 9.349954 12.820860 15.763669 9.517930 11.034129 10 C 3.857813 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104542 6.358260 2.388551 3.834090 12 C 3.665458 2.949880 6.381480 2.403528 1.446949 13 C 5.007365 2.370545 4.134372 2.416537 2.905295 14 C 3.915884 4.121000 6.385373 2.803176 5.017307 15 C 1.749067 4.142582 7.824176 3.020894 4.294382 16 C 5.218507 1.352190 3.587912 3.733132 3.451367 17 C 6.245471 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242588 9.959078 4.387960 5.630767 19 C 6.522256 2.333582 2.342320 4.862854 4.493588 20 C 7.387962 4.108671 2.352906 4.131669 4.659336 21 C 5.947325 3.760073 6.057394 4.198783 1.342230 22 C 1.712244 5.992493 10.132495 5.132855 5.850350 23 C 7.481951 3.589845 1.337420 4.990099 4.985761 24 C 3.978311 7.617129 11.115702 5.177407 6.576543 25 C 7.068703 5.329446 6.576865 4.018813 2.086508 26 C 4.705983 8.707108 12.419512 6.546069 7.708899 27 C 4.969022 8.038248 11.052609 4.886111 6.641621 28 C 6.079707 9.978882 13.521092 7.463404 8.720328 29 C 6.287104 9.399059 12.272166 6.053619 7.789319 30 C 6.764803 10.295591 13.459755 7.256814 8.761269 31 C 8.190138 11.684641 14.718293 8.480237 9.995511 32 H 2.772007 2.352180 6.055207 3.300943 4.102424 33 H 3.282713 3.886761 7.436452 2.583464 2.072628 34 H 3.387932 2.295876 6.353743 3.350894 2.058493 35 H 4.374438 4.970759 6.948074 2.510094 5.175726 36 H 4.787458 3.943185 5.453863 3.084155 5.164524 37 H 3.825926 4.633446 7.067798 3.834427 5.931539 38 H 5.200575 4.596393 6.395971 0.976267 2.442348 39 H 6.451720 4.489805 4.497199 2.318146 3.865737 40 H 6.925032 2.571052 2.606560 5.835774 5.191504 41 H 8.343608 5.192482 2.594902 4.753175 5.460645 42 H 5.848571 3.374620 6.074833 4.870512 2.131697 43 H 2.448293 6.801328 11.091041 6.176853 6.673028 44 H 8.005507 6.333122 7.070927 4.614869 3.127565 45 H 4.438825 8.683306 12.657644 7.046664 7.962890 46 H 4.892590 7.414997 10.127135 3.951848 5.979563 47 H 6.782687 10.838713 14.515738 8.504367 9.630518 48 H 7.110080 9.876012 12.391709 6.205779 8.090200 6 7 8 9 10 6 N 0.000000 7 N 5.072805 0.000000 8 N 6.940224 2.254099 0.000000 9 N 7.604353 10.639895 12.636762 0.000000 10 C 3.217741 2.972541 4.483149 10.352310 0.000000 11 C 2.491190 4.450863 5.924993 10.035685 1.560337 12 C 3.555380 2.423311 3.604869 10.380180 1.545644 13 C 4.660358 3.414762 4.374849 11.797666 1.533370 14 C 3.017785 5.374523 7.003099 10.081432 2.547822 15 C 1.296632 4.883452 6.480952 8.863269 2.551359 16 C 5.511303 4.288401 4.629054 12.897883 2.575567 17 C 5.487197 3.711992 4.708106 12.192221 2.545282 18 C 1.375665 5.969219 7.734301 6.862216 4.425935 19 C 6.841575 5.211311 5.172825 14.195855 3.864704 20 C 6.822385 4.735161 5.242010 13.547021 3.840310 21 C 6.031509 2.196793 1.321494 12.226845 3.589338 22 C 2.312736 6.456869 7.925810 7.773998 4.803507 23 C 7.385289 5.374209 5.438709 14.469248 4.330207 24 C 2.450213 6.675039 8.575223 5.392867 5.530123 25 C 6.382053 1.323146 1.351902 11.680808 4.115544 26 C 3.739035 7.857666 9.650192 4.830780 6.820963 27 C 2.823189 6.465213 8.545197 4.833850 5.580634 28 C 4.872162 8.708594 10.569445 3.508803 7.915597 29 C 4.207666 7.471173 9.567422 3.511695 6.871270 30 C 5.065346 8.540688 10.536426 2.591367 7.943108 31 C 6.460390 9.668755 11.670275 1.162168 9.259465 32 H 3.327431 4.964962 6.078408 10.930333 2.143536 33 H 2.933257 2.723846 4.167109 9.396815 2.156988 34 H 4.027901 3.299636 3.917584 11.056620 2.192822 35 H 2.780317 5.274876 7.146446 9.288868 2.819907 36 H 4.054356 5.497430 6.953276 11.040911 2.762344 37 H 3.255328 6.380588 7.964584 10.132120 3.498197 38 H 3.765679 1.930767 4.058495 9.666380 1.931964 39 H 5.256046 3.571035 4.960647 11.487497 2.702495 40 H 7.574482 6.041673 5.717764 15.035869 4.728089 41 H 7.565545 5.319021 5.838996 13.959546 4.710706 42 H 6.380461 3.225883 2.149958 12.836786 3.995456 43 H 3.356148 7.313539 8.666734 7.746665 5.822783 44 H 7.088934 2.102278 2.147719 11.841867 4.951010 45 H 4.102513 8.277218 9.913731 5.632716 7.117899 46 H 2.438704 5.715720 7.875900 5.656007 4.791443 47 H 5.840027 9.661661 11.448245 3.487802 8.898012 48 H 4.837742 7.602671 9.758310 3.493153 7.195288 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074130 0.000000 15 C 1.504035 2.895964 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839251 4.483236 17 C 3.559972 3.641991 1.396117 3.617954 4.908802 18 C 3.670325 4.422052 5.896728 4.272905 2.218035 19 C 4.437994 4.399613 2.449868 4.856642 5.819668 20 C 4.734101 4.806556 2.440365 4.676206 6.160446 21 C 4.890738 2.532265 3.596648 6.104871 5.421445 22 C 3.911260 4.560581 6.181610 4.754337 2.436683 23 C 5.066585 5.087674 2.796963 5.185878 6.520402 24 C 4.932974 5.536308 7.029431 5.321533 3.579920 25 C 5.633358 3.472238 4.210594 6.555708 6.139633 26 C 6.163796 6.680075 8.326394 6.593962 4.726975 27 C 5.207236 5.773478 7.034718 5.363761 4.112838 28 C 7.352837 7.802226 9.426208 7.666523 5.972774 29 C 6.568496 7.038874 8.302591 6.633425 5.497893 30 C 7.532608 7.964483 9.421635 7.689359 6.300909 31 C 8.906688 9.284969 10.719490 8.994725 7.711610 32 H 1.094934 2.821455 2.624950 2.153531 2.108754 33 H 2.799010 1.093227 3.462237 4.138173 2.571658 34 H 2.758718 1.090160 2.832790 4.230012 3.102876 35 H 2.161141 4.167662 3.546119 1.090867 2.735199 36 H 2.170873 4.236717 2.702655 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718685 38 H 3.217230 2.403591 2.737854 3.769075 3.739955 39 H 3.742952 3.874245 2.127765 3.615119 4.931721 40 H 5.151445 5.082649 3.426008 5.639110 6.461143 41 H 5.616614 5.716586 3.426120 5.377869 7.018626 42 H 5.077131 2.872910 3.899636 6.379133 5.602051 43 H 4.946339 5.438189 7.182979 5.796189 3.496994 44 H 6.482404 4.455074 5.010487 7.271747 6.979129 45 H 6.352352 6.865281 8.598273 6.900669 4.858527 46 H 4.548557 5.164755 6.182665 4.602080 3.699439 47 H 8.294705 8.709961 10.413197 8.642020 6.871815 48 H 7.030916 7.466395 8.549207 6.963456 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630003 6.807180 0.000000 19 C 1.384363 2.782145 7.988790 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714426 4.289734 6.801745 4.473749 4.969030 22 C 6.646062 7.284091 1.372708 7.997421 8.548293 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901089 7.784277 1.469617 9.252404 9.152959 25 C 4.857975 4.332346 7.233972 5.526188 5.056874 26 C 9.115669 9.143700 2.510216 10.480817 10.508668 27 C 8.093067 7.557331 2.478433 9.395456 8.929855 28 C 10.307750 10.134310 3.778591 11.665634 11.512533 29 C 9.412026 8.723535 3.757901 10.697282 10.085678 30 C 10.446917 9.952365 4.270877 11.770314 11.326915 31 C 11.791063 11.168582 5.700055 13.099983 12.533400 32 H 2.737662 3.837113 4.307424 3.962272 4.801893 33 H 4.133947 4.488784 3.596646 5.466075 5.744832 34 H 2.891818 4.132061 4.747549 4.171618 5.127128 35 H 4.570473 3.837346 4.077920 5.591392 4.993589 36 H 3.384771 2.985131 5.338999 4.164538 3.833081 37 H 4.554602 4.616772 4.296723 5.514036 5.563906 38 H 4.020756 2.915576 4.908679 5.078327 4.234399 39 H 3.349589 1.084259 6.596229 3.866306 2.150506 40 H 2.152655 3.865446 8.640541 1.083350 3.409542 41 H 3.840761 2.165719 8.911890 3.398744 1.084071 42 H 3.636441 4.776063 7.073101 4.322415 5.333928 43 H 7.563845 8.323451 2.218187 8.904280 9.574159 44 H 5.746585 4.884022 7.942165 6.309434 5.514154 45 H 9.242909 9.538830 2.743591 10.610029 10.877456 46 H 7.324394 6.592444 2.662020 8.582376 7.954143 47 H 11.242286 11.166726 4.655877 12.608754 12.543522 48 H 9.749152 8.803117 4.626057 10.979847 10.132391 21 22 23 24 25 21 C 0.000000 22 C 6.856615 0.000000 23 C 5.027911 8.836933 0.000000 24 C 7.787402 2.539047 9.789188 0.000000 25 C 2.085868 7.650962 5.590517 7.917886 0.000000 26 C 8.848098 3.031419 11.092074 1.401956 9.051534 27 C 7.923629 3.772246 9.741360 1.401714 7.697011 28 C 9.877327 4.413749 12.193214 2.423510 9.866029 29 C 9.055652 4.954799 10.973655 2.423491 8.635126 30 C 9.976531 5.219106 12.145579 2.801503 9.681261 31 C 11.199301 6.624802 13.414721 4.230702 10.752648 32 H 4.928901 4.214641 4.827461 5.685282 6.023751 33 H 3.209969 3.808733 6.128323 4.610673 3.867729 34 H 2.647307 4.569326 5.117018 6.005607 4.132810 35 H 6.379163 4.855174 5.742096 4.875787 6.502388 36 H 6.126882 5.779574 4.328571 6.383517 6.555509 37 H 6.988794 4.638183 5.938278 5.353294 7.576502 38 H 3.680183 5.649359 5.132898 5.589726 3.148863 39 H 4.686695 7.264706 3.374555 7.403912 4.290616 40 H 4.977127 8.498063 2.161357 9.968088 6.266647 41 H 5.762185 9.422130 2.143135 9.827703 5.533406 42 H 1.081279 6.921036 5.115352 8.175743 3.145668 43 H 7.592579 1.080552 9.807616 2.948251 8.455354 44 H 3.131122 8.473476 6.180153 8.485018 1.081269 45 H 9.019532 2.736431 11.338946 2.163181 9.450073 46 H 7.300088 4.031004 8.831037 2.144392 6.966523 47 H 10.741950 5.077026 13.186275 3.407542 10.790480 48 H 9.367812 5.896310 11.124338 3.407547 8.717603 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131720 8.072742 7.510002 8.386003 33 H 5.703819 4.896858 6.796905 6.133190 6.987140 34 H 7.040962 6.451393 8.255432 7.757309 8.577437 35 H 6.207855 4.664890 7.145785 5.849084 6.997470 36 H 7.674459 6.346999 8.729949 7.584147 8.696133 37 H 6.505769 5.547747 7.602104 6.796660 7.734564 38 H 6.919733 5.225767 7.767026 6.298225 7.501588 39 H 8.792643 6.997609 9.675239 8.071274 9.359615 40 H 11.137687 10.219855 12.371583 11.549125 12.566165 41 H 11.208171 9.474962 12.139391 10.552939 11.846583 42 H 9.168354 8.474634 10.279023 9.663535 10.509768 43 H 2.925932 4.318184 4.261151 5.319274 5.301287 44 H 9.617387 8.113488 10.319568 8.928763 10.008058 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302524 3.269918 0.000000 34 H 9.937625 2.607887 1.781051 0.000000 35 H 8.238939 3.058901 4.231627 4.727257 0.000000 36 H 9.973946 2.502294 4.707788 4.531773 1.776983 37 H 9.043416 2.480501 4.849414 4.872997 1.774873 38 H 8.666323 4.031617 2.575997 3.457050 3.462729 39 H 10.507103 4.290946 4.522607 4.588534 3.514734 40 H 13.922609 4.492900 6.144048 4.650470 6.467533 41 H 12.990133 5.778977 6.599614 6.129391 5.550853 42 H 11.779465 4.885481 3.598457 2.547988 6.810832 43 H 6.636512 5.149126 4.649641 5.350337 5.912328 44 H 10.981514 6.956382 4.760065 5.184858 7.099871 45 H 4.581505 6.841120 5.911980 7.062817 6.674332 46 H 4.600254 5.557910 4.405731 5.942703 3.805779 47 H 2.671529 8.953387 7.688224 9.097362 8.165965 48 H 2.673887 8.037977 6.623073 8.282081 6.066567 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969680 4.804739 0.000000 39 H 3.118177 4.670086 2.432359 0.000000 40 H 4.977634 6.169026 6.054523 4.949560 0.000000 41 H 4.493119 6.262727 4.787556 2.503785 4.296846 42 H 6.390140 7.160929 4.508420 5.347936 4.604128 43 H 6.817051 5.601260 6.642722 8.325662 9.336507 44 H 7.238828 8.323603 3.674287 4.678563 7.084052 45 H 7.987603 6.718168 7.449226 9.299773 11.177813 46 H 5.511982 4.933220 4.312672 5.976713 9.459302 47 H 9.717384 8.516757 8.798565 10.733986 13.276861 48 H 7.828205 7.209796 6.383672 8.044734 11.889725 41 42 43 44 45 41 H 0.000000 42 H 6.216111 0.000000 43 H 10.467252 7.585162 0.000000 44 H 5.802065 4.162224 9.279738 0.000000 45 H 11.648121 9.216768 2.267007 10.098633 0.000000 46 H 8.453411 7.915364 4.784090 7.358557 4.293678 47 H 13.191751 11.096624 4.714174 11.250867 2.456485 48 H 10.495473 10.065976 6.340640 8.890954 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off 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 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1736574669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2318 1848. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1285 579. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 2 cycles NFock= 2 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000136 -0.000000918 -0.000000607 2 9 0.000000072 -0.000000868 -0.000000331 3 9 -0.000000000 0.000000126 -0.000000277 4 8 -0.000000044 0.000000408 0.000000134 5 7 -0.000000299 -0.000000361 0.000001022 6 7 0.000000195 -0.000000031 -0.000000398 7 7 -0.000000053 -0.000000022 0.000001012 8 7 -0.000000167 -0.000000621 0.000001638 9 7 -0.000000106 0.000001149 0.000000287 10 6 -0.000000038 -0.000000082 -0.000000010 11 6 0.000000019 -0.000000124 -0.000000595 12 6 -0.000000056 -0.000000464 0.000000351 13 6 -0.000000046 -0.000000020 -0.000000038 14 6 0.000000139 0.000000299 -0.000000908 15 6 0.000000073 -0.000000343 -0.000000466 16 6 0.000000020 -0.000000412 -0.000000300 17 6 0.000000062 0.000000461 0.000000076 18 6 0.000000011 -0.000000216 -0.000000399 19 6 0.000000132 -0.000000368 -0.000000276 20 6 -0.000000054 0.000000508 -0.000000100 21 6 -0.000000086 -0.000000673 0.000001042 22 6 0.000000132 -0.000000805 -0.000000514 23 6 0.000000046 0.000000073 -0.000000115 24 6 0.000000032 0.000000028 -0.000000257 25 6 -0.000000306 0.000000071 0.000001489 26 6 0.000000007 -0.000000206 -0.000000271 27 6 -0.000000027 0.000000537 -0.000000035 28 6 0.000000024 0.000000081 -0.000000111 29 6 -0.000000088 0.000000826 0.000000051 30 6 -0.000000066 0.000000609 0.000000026 31 6 0.000000044 0.000000914 0.000000112 32 1 0.000000143 -0.000000486 -0.000000696 33 1 -0.000000016 -0.000000444 0.000000445 34 1 0.000000011 -0.000000858 0.000000209 35 1 0.000000093 0.000000639 -0.000000760 36 1 0.000000128 0.000000422 -0.000000954 37 1 0.000000188 0.000000212 -0.000001283 38 1 -0.000000077 0.000000486 0.000000496 39 1 -0.000000043 0.000000793 0.000000071 40 1 0.000000099 -0.000000713 -0.000000420 41 1 -0.000000044 0.000000884 -0.000000030 42 1 -0.000000072 -0.000001054 0.000000890 43 1 0.000000117 -0.000001031 -0.000000533 44 1 -0.000000278 0.000000277 0.000001770 45 1 0.000000088 -0.000000576 -0.000000418 46 1 -0.000000017 0.000000718 -0.000000039 47 1 0.000000049 -0.000000067 -0.000000167 48 1 -0.000000077 0.000001238 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001770 RMS 0.000000509 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 0.000000028 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= -7.73D-12 DEPred=-1.07D-12 R= 7.22D+00 Trust test= 7.22D+00 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-9.58675594D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390891D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 -0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 -0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 -0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 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D104 -3.12773 -0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 0.00000 0.00000 -0.00000 -0.00000 3.13048 D112 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 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 0.000012 0.000004 NO Predicted change in Energy=-2.343885D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740238 -1.726710 2.571939 2 9 0 -3.562987 -1.071724 1.753730 3 9 0 -7.004186 -1.083832 -1.411506 4 8 0 -0.860876 0.258434 -1.269404 5 7 0 -2.103449 2.031832 0.710587 6 7 0 1.541897 -1.033030 0.241345 7 7 0 -1.798968 2.729501 -0.403083 8 7 0 -3.482899 3.731114 0.711418 9 7 0 8.620912 0.986205 -1.665595 10 6 0 -1.547674 -0.221126 -0.144936 11 6 0 -0.889167 -1.576762 0.259134 12 6 0 -1.407279 0.798721 1.007980 13 6 0 -3.027265 -0.455956 -0.471874 14 6 0 -0.801480 -2.524468 -0.938165 15 6 0 0.471842 -1.400758 0.874601 16 6 0 -3.961824 -0.867179 0.477993 17 6 0 -3.505984 -0.269880 -1.770083 18 6 0 2.641014 -0.979575 1.066898 19 6 0 -5.299324 -1.084667 0.194703 20 6 0 -4.839759 -0.476111 -2.105839 21 6 0 -3.110423 2.639872 1.357018 22 6 0 2.392179 -1.322863 2.372487 23 6 0 -5.716754 -0.880301 -1.111864 24 6 0 3.933577 -0.568409 0.501217 25 6 0 -2.655865 3.736680 -0.357985 26 6 0 5.117456 -0.612725 1.250850 27 6 0 3.990426 -0.117231 -0.824682 28 6 0 6.322809 -0.213601 0.698910 29 6 0 5.191545 0.283509 -1.386920 30 6 0 6.367425 0.238929 -0.627060 31 6 0 7.609986 0.651004 -1.200512 32 1 0 -1.538709 -2.019642 1.021259 33 1 0 -0.345896 1.022474 1.144167 34 1 0 -1.815372 0.405588 1.939299 35 1 0 -0.137766 -2.106986 -1.696572 36 1 0 -1.789396 -2.680580 -1.379115 37 1 0 -0.406957 -3.493549 -0.621792 38 1 0 -1.036873 1.216805 -1.329808 39 1 0 -2.794837 0.038105 -2.528392 40 1 0 -5.988627 -1.401952 0.967903 41 1 0 -5.200510 -0.328867 -3.117466 42 1 0 -3.527694 2.261428 2.279963 43 1 0 3.074637 -1.355124 3.209627 44 1 0 -2.674830 4.499367 -1.124204 45 1 0 5.104028 -0.969983 2.275515 46 1 0 3.073662 -0.085938 -1.403037 47 1 0 7.234562 -0.252425 1.285436 48 1 0 5.227032 0.633204 -2.413311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429020 0.000000 3 F 8.732539 4.675545 0.000000 4 O 4.610887 4.267325 6.289843 0.000000 5 N 5.067330 3.584754 6.182868 2.934160 0.000000 6 N 2.560374 5.324344 8.704598 3.118263 4.785616 7 N 5.929262 4.713058 6.530905 2.781493 1.348967 8 N 7.147326 4.915290 6.331664 4.781022 2.188708 9 N 9.349953 12.820852 15.763671 9.517927 11.034107 10 C 3.857814 2.896539 5.667626 1.402176 2.473182 11 C 2.833110 3.104544 6.358261 2.388551 3.834090 12 C 3.665460 2.949878 6.381480 2.403528 1.446949 13 C 5.007364 2.370545 4.134372 2.416537 2.905295 14 C 3.915883 4.121005 6.385378 2.803175 5.017308 15 C 1.749067 4.142581 7.824176 3.020897 4.294381 16 C 5.218505 1.352190 3.587912 3.733132 3.451365 17 C 6.245471 3.614341 3.609503 2.743426 3.663155 18 C 2.536987 6.242584 9.959078 4.387962 5.630760 19 C 6.522253 2.333582 2.342320 4.862854 4.493586 20 C 7.387961 4.108671 2.352906 4.131669 4.659337 21 C 5.947324 3.760071 6.057399 4.198786 1.342230 22 C 1.712244 5.992489 10.132493 5.132859 5.850348 23 C 7.481949 3.589845 1.337420 4.990098 4.985761 24 C 3.978311 7.617124 11.115702 5.177408 6.576532 25 C 7.068706 5.329443 6.576864 4.018814 2.086508 26 C 4.705983 8.707103 12.419512 6.546071 7.708893 27 C 4.969022 8.038241 11.052610 4.886107 6.641599 28 C 6.079707 9.978877 13.521093 7.463405 8.720318 29 C 6.287104 9.399051 12.272167 6.053614 7.789295 30 C 6.764803 10.295584 13.459756 7.256812 8.761251 31 C 8.190137 11.684634 14.718295 8.480234 9.995490 32 H 2.772006 2.352182 6.055206 3.300942 4.102425 33 H 3.282718 3.886760 7.436452 2.583465 2.072628 34 H 3.387930 2.295875 6.353743 3.350894 2.058493 35 H 4.374436 4.970764 6.948081 2.510093 5.175726 36 H 4.787457 3.943192 5.453869 3.084151 5.164524 37 H 3.825924 4.633451 7.067801 3.834426 5.931540 38 H 5.200580 4.596393 6.395970 0.976267 2.442349 39 H 6.451721 4.489805 4.497199 2.318145 3.865740 40 H 6.925029 2.571051 2.606559 5.835774 5.191502 41 H 8.343607 5.192482 2.594902 4.753175 5.460647 42 H 5.848567 3.374621 6.074842 4.870515 2.131696 43 H 2.448293 6.801323 11.091039 6.176856 6.673024 44 H 8.005511 6.333118 7.070925 4.614870 3.127565 45 H 4.438825 8.683303 12.657643 7.046669 7.962891 46 H 4.892590 7.414989 10.127136 3.951840 5.979535 47 H 6.782687 10.838708 14.515739 8.504370 9.630511 48 H 7.110079 9.876003 12.391711 6.205771 8.090170 6 7 8 9 10 6 N 0.000000 7 N 5.072801 0.000000 8 N 6.940217 2.254099 0.000000 9 N 7.604354 10.639875 12.636731 0.000000 10 C 3.217739 2.972540 4.483151 10.352304 0.000000 11 C 2.491190 4.450862 5.924994 10.035686 1.560337 12 C 3.555373 2.423311 3.604869 10.380163 1.545644 13 C 4.660358 3.414760 4.374853 11.797663 1.533370 14 C 3.017788 5.374522 7.003102 10.081441 2.547822 15 C 1.296632 4.883452 6.480951 8.863269 2.551359 16 C 5.511302 4.288397 4.629056 12.897878 2.575567 17 C 5.487198 3.711991 4.708114 12.192222 2.545281 18 C 1.375665 5.969216 7.734292 6.862216 4.425934 19 C 6.841575 5.211307 5.172827 14.195852 3.864704 20 C 6.822387 4.735160 5.242018 13.547024 3.840310 21 C 6.031502 2.196794 1.321494 12.226816 3.589340 22 C 2.312736 6.456870 7.925804 7.773997 4.803507 23 C 7.385290 5.374205 5.438714 14.469248 4.330207 24 C 2.450213 6.675031 8.575208 5.392867 5.530120 25 C 6.382048 1.323146 1.351902 11.680782 4.115545 26 C 3.739034 7.857665 9.650183 4.830780 6.820962 27 C 2.823190 6.465193 8.545171 4.833850 5.580627 28 C 4.872161 8.708588 10.569430 3.508803 7.915594 29 C 4.207667 7.471151 9.567392 3.511695 6.871263 30 C 5.065346 8.540673 10.536402 2.591367 7.943103 31 C 6.460390 9.668737 11.670247 1.162167 9.259460 32 H 3.327431 4.964961 6.078410 10.930334 2.143536 33 H 2.933249 2.723847 4.167108 9.396794 2.156988 34 H 4.027893 3.299636 3.917584 11.056601 2.192822 35 H 2.780319 5.274876 7.146449 9.288877 2.819908 36 H 4.054358 5.497428 6.953280 11.040919 2.762343 37 H 3.255333 6.380587 7.964586 10.132135 3.498197 38 H 3.765678 1.930767 4.058498 9.666372 1.931964 39 H 5.256047 3.571037 4.960656 11.487499 2.702495 40 H 7.574482 6.041668 5.717764 15.035865 4.728089 41 H 7.565547 5.319020 5.839005 13.959551 4.710706 42 H 6.380452 3.225883 2.149958 12.836755 3.995459 43 H 3.356148 7.313540 8.666726 7.746663 5.822783 44 H 7.088930 2.102278 2.147719 11.841842 4.951011 45 H 4.102512 8.277224 9.913729 5.632717 7.117900 46 H 2.438705 5.715692 7.875868 5.656007 4.791434 47 H 5.840026 9.661659 11.448233 3.487802 8.898011 48 H 4.837743 7.602641 9.758272 3.493153 7.195279 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074132 0.000000 15 C 1.504035 2.895961 3.866445 2.483987 0.000000 16 C 3.161112 3.095450 1.394543 3.839255 4.483235 17 C 3.559971 3.641992 1.396117 3.617954 4.908802 18 C 3.670325 4.422045 5.896727 4.272907 2.218035 19 C 4.437995 4.399612 2.449868 4.856647 5.819668 20 C 4.734101 4.806557 2.440365 4.676208 6.160446 21 C 4.890739 2.532265 3.596653 6.104874 5.421443 22 C 3.911260 4.560578 6.181609 4.754338 2.436683 23 C 5.066586 5.087674 2.796963 5.185882 6.520402 24 C 4.932975 5.536298 7.029429 5.321537 3.579921 25 C 5.633358 3.472238 4.210595 6.555710 6.139633 26 C 6.163796 6.680069 8.326394 6.593962 4.726974 27 C 5.207237 5.773460 7.034714 5.363771 4.112839 28 C 7.352837 7.802216 9.426206 7.666526 5.972774 29 C 6.568498 7.038854 8.302588 6.633435 5.497893 30 C 7.532609 7.964467 9.421632 7.689366 6.300909 31 C 8.906689 9.284952 10.719487 8.994733 7.711610 32 H 1.094934 2.821456 2.624949 2.153531 2.108753 33 H 2.799010 1.093227 3.462237 4.138171 2.571657 34 H 2.758717 1.090160 2.832790 4.230012 3.102872 35 H 2.161141 4.167661 3.546123 1.090867 2.735199 36 H 2.170873 4.236717 2.702658 1.093063 3.439532 37 H 2.163939 4.698977 4.014407 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769073 3.739957 39 H 3.742950 3.874246 2.127765 3.615118 4.931722 40 H 5.151447 5.082648 3.426008 5.639116 6.461143 41 H 5.616614 5.716586 3.426120 5.377870 7.018627 42 H 5.077133 2.872910 3.899642 6.379137 5.602048 43 H 4.946339 5.438186 7.182977 5.796190 3.496994 44 H 6.482404 4.455074 5.010487 7.271747 6.979130 45 H 6.352350 6.865280 8.598273 6.900665 4.858526 46 H 4.548558 5.164732 6.182661 4.602093 3.699440 47 H 8.294705 8.709954 10.413196 8.642022 6.871814 48 H 7.030917 7.466372 8.549203 6.963469 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630001 6.807180 0.000000 19 C 1.384363 2.782145 7.988788 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714428 4.289742 6.801734 4.473751 4.969037 22 C 6.646060 7.284091 1.372708 7.997418 8.548293 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901086 7.784278 1.469617 9.252402 9.152960 25 C 4.857973 4.332349 7.233967 5.526185 5.056876 26 C 9.115667 9.143702 2.510216 10.480815 10.508670 27 C 8.093063 7.557331 2.478433 9.395453 8.929856 28 C 10.307747 10.134311 3.778591 11.665632 11.512535 29 C 9.412022 8.723535 3.757901 10.697279 10.085679 30 C 10.446914 9.952366 4.270877 11.770312 11.326917 31 C 11.791058 11.168582 5.700055 13.099980 12.533402 32 H 2.737662 3.837111 4.307424 3.962272 4.801891 33 H 4.133946 4.488784 3.596638 5.466075 5.744833 34 H 2.891817 4.132062 4.747540 4.171618 5.127129 35 H 4.570478 3.837349 4.077921 5.591399 4.993594 36 H 3.384777 2.985130 5.339000 4.164546 3.833083 37 H 4.554605 4.616772 4.296727 5.514040 5.563907 38 H 4.020755 2.915576 4.908680 5.078326 4.234399 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640538 1.083350 3.409542 41 H 3.840761 2.165719 8.911892 3.398744 1.084071 42 H 3.636447 4.776072 7.073089 4.322422 5.333938 43 H 7.563841 8.323451 2.218187 8.904276 9.574158 44 H 5.746582 4.884025 7.942162 6.309431 5.514155 45 H 9.242907 9.538832 2.743590 10.610027 10.877457 46 H 7.324389 6.592443 2.662021 8.582374 7.954143 47 H 11.242284 11.166728 4.655877 12.608752 12.543524 48 H 9.749146 8.803117 4.626057 10.979845 10.132393 21 22 23 24 25 21 C 0.000000 22 C 6.856608 0.000000 23 C 5.027917 8.836931 0.000000 24 C 7.787387 2.539047 9.789187 0.000000 25 C 2.085868 7.650961 5.590517 7.917876 0.000000 26 C 8.848087 3.031419 11.092074 1.401956 9.051530 27 C 7.923603 3.772245 9.741360 1.401714 7.696988 28 C 9.877312 4.413749 12.193214 2.423510 9.866019 29 C 9.055624 4.954798 10.973655 2.423491 8.635100 30 C 9.976507 5.219105 12.145579 2.801503 9.681241 31 C 11.199274 6.624801 13.414722 4.230702 10.752626 32 H 4.928903 4.214641 4.827459 5.685282 6.023752 33 H 3.209967 3.808731 6.128323 4.610660 3.867729 34 H 2.647307 4.569319 5.117018 6.005594 4.132810 35 H 6.379166 4.855174 5.742103 4.875790 6.502389 36 H 6.126887 5.779575 4.328576 6.383521 6.555509 37 H 6.988796 4.638184 5.938281 5.353301 7.576503 38 H 3.680186 5.649363 5.132898 5.589724 3.148865 39 H 4.686704 7.264708 3.374555 7.403914 4.290622 40 H 4.977128 8.498060 2.161357 9.968085 6.266643 41 H 5.762193 9.422130 2.143135 9.827705 5.533410 42 H 1.081279 6.921026 5.115361 8.175725 3.145668 43 H 7.592570 1.080552 9.807614 2.948251 8.455352 44 H 3.131122 8.473476 6.180152 8.485010 1.081269 45 H 9.019529 2.736431 11.338946 2.163181 9.450076 46 H 7.300058 4.031003 8.831037 2.144392 6.966493 47 H 10.741937 5.077026 13.186275 3.407542 10.790474 48 H 9.367777 5.896309 11.124338 3.407547 8.717568 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131721 8.072742 7.510003 8.386003 33 H 5.703812 4.896834 6.796894 6.133166 6.987122 34 H 7.040954 6.451374 8.255420 7.757289 8.577420 35 H 6.207855 4.664900 7.145787 5.849095 6.997477 36 H 7.674460 6.347007 8.729951 7.584156 8.696140 37 H 6.505772 5.547763 7.602110 6.796677 7.734577 38 H 6.919735 5.225757 7.767025 6.298213 7.501581 39 H 8.792646 6.997610 9.675242 8.071275 9.359617 40 H 11.137684 10.219852 12.371580 11.549122 12.566162 41 H 11.208174 9.474965 12.139394 10.552943 11.846587 42 H 9.168340 8.474608 10.279004 9.663505 10.509742 43 H 2.925932 4.318182 4.261150 5.319273 5.301285 44 H 9.617385 8.113466 10.319560 8.928737 10.008040 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302504 3.269920 0.000000 34 H 9.937607 2.607887 1.781051 0.000000 35 H 8.238947 3.058901 4.231623 4.727256 0.000000 36 H 9.973953 2.502295 4.707787 4.531774 1.776984 37 H 9.043430 2.480500 4.849413 4.872996 1.774874 38 H 8.666315 4.031617 2.575998 3.457050 3.462729 39 H 10.507105 4.290943 4.522608 4.588535 3.514735 40 H 13.922605 4.492901 6.144048 4.650469 6.467540 41 H 12.990138 5.778974 6.599614 6.129392 5.550858 42 H 11.779436 4.885484 3.598455 2.547988 6.810836 43 H 6.636511 5.149126 4.649639 5.350330 5.912328 44 H 10.981492 6.956382 4.760066 5.184858 7.099873 45 H 4.581505 6.841118 5.911980 7.062814 6.674328 46 H 4.600254 5.557912 4.405701 5.942681 3.805794 47 H 2.671529 8.953386 7.688216 9.097352 8.165965 48 H 2.673887 8.037979 6.623044 8.282058 6.066581 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969676 4.804739 0.000000 39 H 3.118172 4.670083 2.432359 0.000000 40 H 4.977643 6.169032 6.054522 4.949560 0.000000 41 H 4.493119 6.262727 4.787556 2.503785 4.296846 42 H 6.390147 7.160932 4.508423 5.347945 4.604133 43 H 6.817052 5.601261 6.642725 8.325663 9.336502 44 H 7.238827 8.323604 3.674288 4.678568 7.084047 45 H 7.987600 6.718164 7.449232 9.299776 11.177810 46 H 5.511994 4.933241 4.312656 5.976712 9.459299 47 H 9.717385 8.516761 8.798566 10.733989 13.276858 48 H 7.828217 7.209817 6.383656 8.044735 11.889721 41 42 43 44 45 41 H 0.000000 42 H 6.216122 0.000000 43 H 10.467252 7.585150 0.000000 44 H 5.802068 4.162224 9.279738 0.000000 45 H 11.648123 9.216760 2.267009 10.098640 0.000000 46 H 8.453414 7.915335 4.784089 7.358528 4.293677 47 H 13.191755 11.096607 4.714173 11.250864 2.456485 48 H 10.495477 10.065941 6.340638 8.890919 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757731 0.0628114 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1739289851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3450 3154. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2730 1894. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000159 -0.000000958 -0.000000667 2 9 0.000000116 -0.000000906 -0.000000250 3 9 0.000000072 0.000000126 -0.000000248 4 8 -0.000000046 0.000000486 0.000000179 5 7 0.000000180 -0.000000480 0.000000590 6 7 -0.000000165 -0.000000030 -0.000000329 7 7 -0.000000367 0.000000138 0.000001230 8 7 -0.000000303 -0.000000231 0.000001340 9 7 -0.000000074 0.000001131 0.000000261 10 6 0.000000078 0.000000022 -0.000000035 11 6 0.000000206 -0.000000203 -0.000000500 12 6 -0.000000009 -0.000000476 0.000000382 13 6 0.000000122 0.000000028 -0.000000094 14 6 0.000000125 0.000000353 -0.000000883 15 6 0.000000101 -0.000000238 -0.000000614 16 6 0.000000128 -0.000000412 -0.000000147 17 6 -0.000000154 0.000000471 -0.000000166 18 6 0.000000156 -0.000000273 -0.000000345 19 6 -0.000000093 -0.000000420 -0.000000327 20 6 0.000000051 0.000000526 -0.000000033 21 6 -0.000000183 -0.000000713 0.000001131 22 6 0.000000091 -0.000000744 -0.000000500 23 6 0.000000014 0.000000107 -0.000000333 24 6 0.000000038 0.000000034 -0.000000221 25 6 -0.000000088 -0.000000172 0.000001521 26 6 0.000000076 -0.000000161 -0.000000284 27 6 -0.000000015 0.000000532 -0.000000068 28 6 0.000000025 0.000000123 -0.000000190 29 6 -0.000000004 0.000000840 0.000000046 30 6 0.000000004 0.000000602 0.000000056 31 6 -0.000000136 0.000000879 0.000000204 32 1 0.000000097 -0.000000494 -0.000000705 33 1 -0.000000106 -0.000000483 0.000000416 34 1 -0.000000009 -0.000000853 0.000000262 35 1 0.000000083 0.000000621 -0.000000766 36 1 0.000000122 0.000000411 -0.000000967 37 1 0.000000189 0.000000207 -0.000001295 38 1 -0.000000109 0.000000371 0.000000541 39 1 -0.000000075 0.000000794 0.000000137 40 1 0.000000081 -0.000000735 -0.000000361 41 1 -0.000000016 0.000000872 0.000000059 42 1 -0.000000164 -0.000001148 0.000001099 43 1 0.000000135 -0.000001061 -0.000000518 44 1 -0.000000305 0.000000248 0.000001848 45 1 0.000000088 -0.000000568 -0.000000421 46 1 -0.000000037 0.000000704 -0.000000055 47 1 0.000000004 -0.000000072 -0.000000187 48 1 -0.000000084 0.000001206 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001848 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000041 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= 1.00D-11 DEPred=-2.34D-12 R=-4.27D+00 Trust test=-4.27D+00 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.40861723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390888D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 -0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 0.00000 0.00000 0.00000 0.00000 1.94473 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93100 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 -0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 -0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92864 A55 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92268 -0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A59 2.25213 0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 -0.00000 0.00000 0.00000 0.00000 2.06965 A61 2.08619 -0.00000 0.00000 -0.00000 -0.00000 2.08619 A62 2.12735 0.00000 0.00000 -0.00000 -0.00000 2.12735 A63 2.12710 0.00000 0.00000 0.00000 0.00000 2.12710 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 -0.00000 0.00000 0.00000 0.00000 2.12249 A68 2.15643 -0.00000 0.00000 -0.00000 -0.00000 2.15643 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.09996 -0.00000 0.00000 0.00000 0.00000 2.09996 A71 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A72 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07087 0.00000 0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 0.00000 0.00000 -0.00000 -0.00000 2.10384 A75 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A76 2.10118 -0.00000 0.00000 -0.00000 -0.00000 2.10118 A77 2.09006 -0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 -0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 -0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D2 3.12694 -0.00000 0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D4 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D5 -2.79238 -0.00000 0.00000 0.00000 0.00000 -2.79238 D6 -0.71241 0.00000 0.00000 0.00000 0.00000 -0.71241 D7 1.41114 -0.00000 0.00000 0.00000 0.00000 1.41114 D8 3.10118 0.00000 0.00000 -0.00000 -0.00000 3.10118 D9 0.00207 0.00000 0.00000 0.00000 0.00000 0.00207 D10 -0.99656 -0.00000 0.00000 -0.00000 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-3.14093 D119 3.13648 -0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.565774D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726702 2.571942 2 9 0 -3.562990 -1.071734 1.753727 3 9 0 -7.004180 -1.083838 -1.411520 4 8 0 -0.860874 0.258443 -1.269395 5 7 0 -2.103457 2.031833 0.710595 6 7 0 1.541898 -1.033026 0.241347 7 7 0 -1.798971 2.729507 -0.403071 8 7 0 -3.482913 3.731110 0.711421 9 7 0 8.620916 0.986184 -1.665608 10 6 0 -1.547674 -0.221122 -0.144930 11 6 0 -0.889165 -1.576758 0.259138 12 6 0 -1.407285 0.798722 1.007989 13 6 0 -3.027264 -0.455954 -0.471874 14 6 0 -0.801477 -2.524461 -0.938163 15 6 0 0.471843 -1.400753 0.874604 16 6 0 -3.961824 -0.867185 0.477988 17 6 0 -3.505980 -0.269874 -1.770083 18 6 0 2.641015 -0.979571 1.066899 19 6 0 -5.299323 -1.084675 0.194694 20 6 0 -4.839753 -0.476107 -2.105844 21 6 0 -3.110438 2.639867 1.357020 22 6 0 2.392181 -1.322856 2.372489 23 6 0 -5.716750 -0.880304 -1.111873 24 6 0 3.933579 -0.568408 0.501216 25 6 0 -2.655871 3.736682 -0.357976 26 6 0 5.117457 -0.612713 1.250851 27 6 0 3.990430 -0.117246 -0.824688 28 6 0 6.322810 -0.213594 0.698908 29 6 0 5.191549 0.283489 -1.386929 30 6 0 6.367428 0.238919 -0.627067 31 6 0 7.609990 0.650988 -1.200522 32 1 0 -1.538707 -2.019640 1.021261 33 1 0 -0.345904 1.022477 1.144180 34 1 0 -1.815382 0.405586 1.939305 35 1 0 -0.137765 -2.106976 -1.696571 36 1 0 -1.789393 -2.680575 -1.379113 37 1 0 -0.406951 -3.493542 -0.621793 38 1 0 -1.036872 1.216813 -1.329797 39 1 0 -2.794832 0.038118 -2.528389 40 1 0 -5.988627 -1.401966 0.967891 41 1 0 -5.200502 -0.328859 -3.117471 42 1 0 -3.527715 2.261418 2.279961 43 1 0 3.074639 -1.355118 3.209628 44 1 0 -2.674833 4.499372 -1.124193 45 1 0 5.104028 -0.969958 2.275521 46 1 0 3.073667 -0.085961 -1.403045 47 1 0 7.234562 -0.252411 1.285437 48 1 0 5.227037 0.633171 -2.413325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429023 0.000000 3 F 8.732542 4.675546 0.000000 4 O 4.610883 4.267325 6.289843 0.000000 5 N 5.067328 3.584758 6.182869 2.934159 0.000000 6 N 2.560374 5.324346 8.704597 3.118260 4.785621 7 N 5.929257 4.713064 6.530909 2.781493 1.348967 8 N 7.147326 4.915295 6.331661 4.781019 2.188708 9 N 9.349954 12.820860 15.763667 9.517927 11.034124 10 C 3.857813 2.896539 5.667626 1.402176 2.473181 11 C 2.833110 3.104542 6.358260 2.388550 3.834090 12 C 3.665458 2.949880 6.381480 2.403528 1.446949 13 C 5.007365 2.370545 4.134372 2.416537 2.905295 14 C 3.915884 4.121000 6.385373 2.803176 5.017307 15 C 1.749067 4.142582 7.824176 3.020893 4.294382 16 C 5.218508 1.352190 3.587912 3.733133 3.451368 17 C 6.245472 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242588 9.959078 4.387959 5.630766 19 C 6.522257 2.333582 2.342320 4.862855 4.493589 20 C 7.387963 4.108671 2.352906 4.131669 4.659336 21 C 5.947326 3.760075 6.057395 4.198783 1.342230 22 C 1.712244 5.992494 10.132495 5.132854 5.850350 23 C 7.481952 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617129 11.115701 5.177405 6.576541 25 C 7.068703 5.329448 6.576866 4.018812 2.086508 26 C 4.705983 8.707108 12.419511 6.546067 7.708897 27 C 4.969022 8.038247 11.052607 4.886109 6.641618 28 C 6.079707 9.978882 13.521092 7.463401 8.720324 29 C 6.287104 9.399058 12.272164 6.053616 7.789315 30 C 6.764803 10.295590 13.459753 7.256812 8.761265 31 C 8.190138 11.684641 14.718292 8.480234 9.995506 32 H 2.772008 2.352180 6.055208 3.300943 4.102424 33 H 3.282712 3.886761 7.436452 2.583465 2.072628 34 H 3.387933 2.295876 6.353743 3.350894 2.058493 35 H 4.374437 4.970759 6.948074 2.510094 5.175725 36 H 4.787458 3.943184 5.453864 3.084155 5.164524 37 H 3.825927 4.633446 7.067798 3.834426 5.931539 38 H 5.200574 4.596394 6.395971 0.976267 2.442347 39 H 6.451720 4.489805 4.497199 2.318146 3.865736 40 H 6.925033 2.571052 2.606560 5.835774 5.191505 41 H 8.343608 5.192482 2.594902 4.753175 5.460645 42 H 5.848572 3.374622 6.074833 4.870512 2.131697 43 H 2.448293 6.801329 11.091042 6.176852 6.673027 44 H 8.005506 6.333124 7.070929 4.614868 3.127565 45 H 4.438825 8.683307 12.657644 7.046663 7.962888 46 H 4.892590 7.414996 10.127134 3.951846 5.979560 47 H 6.782687 10.838713 14.515737 8.504365 9.630514 48 H 7.110080 9.876011 12.391707 6.205776 8.090196 6 7 8 9 10 6 N 0.000000 7 N 5.072803 0.000000 8 N 6.940223 2.254099 0.000000 9 N 7.604354 10.639888 12.636755 0.000000 10 C 3.217740 2.972540 4.483149 10.352308 0.000000 11 C 2.491190 4.450863 5.924993 10.035685 1.560337 12 C 3.555379 2.423311 3.604869 10.380178 1.545644 13 C 4.660358 3.414762 4.374850 11.797664 1.533370 14 C 3.017785 5.374523 7.003099 10.081433 2.547822 15 C 1.296632 4.883451 6.480952 8.863269 2.551358 16 C 5.511303 4.288402 4.629056 12.897881 2.575567 17 C 5.487196 3.711992 4.708106 12.192219 2.545282 18 C 1.375665 5.969216 7.734299 6.862216 4.425935 19 C 6.841575 5.211312 5.172827 14.195853 3.864704 20 C 6.822385 4.735162 5.242010 13.547019 3.840310 21 C 6.031509 2.196793 1.321494 12.226840 3.589338 22 C 2.312736 6.456867 7.925809 7.773998 4.803507 23 C 7.385289 5.374209 5.438710 14.469246 4.330207 24 C 2.450213 6.675035 8.575220 5.392867 5.530122 25 C 6.382051 1.323146 1.351902 11.680799 4.115544 26 C 3.739035 7.857662 9.650189 4.830780 6.820962 27 C 2.823189 6.465208 8.545193 4.833850 5.580632 28 C 4.872162 8.708589 10.569440 3.508803 7.915595 29 C 4.207666 7.471168 9.567417 3.511695 6.871268 30 C 5.065346 8.540683 10.536421 2.591367 7.943106 31 C 6.460390 9.668749 11.670269 1.162168 9.259463 32 H 3.327431 4.964962 6.078409 10.930333 2.143536 33 H 2.933257 2.723846 4.167109 9.396813 2.156988 34 H 4.027902 3.299636 3.917584 11.056618 2.192822 35 H 2.780316 5.274875 7.146446 9.288869 2.819907 36 H 4.054356 5.497430 6.953276 11.040912 2.762344 37 H 3.255328 6.380587 7.964584 10.132122 3.498196 38 H 3.765677 1.930766 4.058494 9.666376 1.931964 39 H 5.256045 3.571035 4.960647 11.487494 2.702495 40 H 7.574482 6.041674 5.717766 15.035868 4.728089 41 H 7.565544 5.319021 5.838996 13.959543 4.710706 42 H 6.380461 3.225883 2.149958 12.836782 3.995456 43 H 3.356148 7.313537 8.666732 7.746665 5.822782 44 H 7.088931 2.102278 2.147719 11.841857 4.951010 45 H 4.102513 8.277215 9.913728 5.632717 7.117899 46 H 2.438704 5.715715 7.875896 5.656007 4.791442 47 H 5.840027 9.661656 11.448240 3.487802 8.898011 48 H 4.837742 7.602666 9.758304 3.493153 7.195286 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074130 0.000000 15 C 1.504035 2.895963 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394543 3.839251 4.483236 17 C 3.559972 3.641991 1.396117 3.617954 4.908802 18 C 3.670325 4.422051 5.896727 4.272905 2.218035 19 C 4.437994 4.399613 2.449868 4.856642 5.819669 20 C 4.734101 4.806556 2.440365 4.676206 6.160446 21 C 4.890738 2.532265 3.596649 6.104871 5.421445 22 C 3.911260 4.560581 6.181610 4.754337 2.436683 23 C 5.066585 5.087674 2.796963 5.185878 6.520402 24 C 4.932974 5.536307 7.029430 5.321533 3.579920 25 C 5.633358 3.472238 4.210595 6.555708 6.139632 26 C 6.163796 6.680074 8.326394 6.593962 4.726975 27 C 5.207236 5.773477 7.034716 5.363761 4.112838 28 C 7.352837 7.802224 9.426206 7.666523 5.972774 29 C 6.568496 7.038872 8.302590 6.633426 5.497893 30 C 7.532608 7.964481 9.421633 7.689359 6.300909 31 C 8.906688 9.284966 10.719488 8.994725 7.711610 32 H 1.094934 2.821455 2.624950 2.153531 2.108754 33 H 2.799010 1.093227 3.462237 4.138172 2.571658 34 H 2.758718 1.090160 2.832789 4.230012 3.102877 35 H 2.161141 4.167662 3.546119 1.090867 2.735199 36 H 2.170873 4.236717 2.702655 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769074 3.739954 39 H 3.742952 3.874244 2.127765 3.615120 4.931721 40 H 5.151446 5.082650 3.426008 5.639110 6.461144 41 H 5.616614 5.716585 3.426120 5.377869 7.018626 42 H 5.077132 2.872910 3.899636 6.379133 5.602052 43 H 4.946339 5.438188 7.182978 5.796190 3.496994 44 H 6.482404 4.455074 5.010487 7.271746 6.979128 45 H 6.352352 6.865280 8.598272 6.900669 4.858527 46 H 4.548556 5.164754 6.182664 4.602079 3.699439 47 H 8.294705 8.709959 10.413196 8.642021 6.871815 48 H 7.030915 7.466393 8.549205 6.963456 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630003 6.807179 0.000000 19 C 1.384363 2.782145 7.988790 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714427 4.289734 6.801744 4.473750 4.969030 22 C 6.646063 7.284091 1.372708 7.997422 8.548293 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901088 7.784276 1.469617 9.252404 9.152958 25 C 4.857977 4.332346 7.233970 5.526190 5.056874 26 C 9.115669 9.143699 2.510216 10.480817 10.508667 27 C 8.093066 7.557329 2.478433 9.395455 8.929853 28 C 10.307749 10.134308 3.778591 11.665634 11.512531 29 C 9.412025 8.723533 3.757901 10.697281 10.085676 30 C 10.446916 9.952363 4.270877 11.770313 11.326913 31 C 11.791061 11.168580 5.700055 13.099982 12.533397 32 H 2.737662 3.837114 4.307425 3.962273 4.801894 33 H 4.133947 4.488784 3.596645 5.466075 5.744832 34 H 2.891817 4.132061 4.747550 4.171618 5.127127 35 H 4.570473 3.837346 4.077920 5.591392 4.993589 36 H 3.384770 2.985131 5.338999 4.164538 3.833082 37 H 4.554601 4.616772 4.296724 5.514036 5.563906 38 H 4.020757 2.915576 4.908677 5.078328 4.234399 39 H 3.349589 1.084259 6.596228 3.866306 2.150506 40 H 2.152655 3.865446 8.640541 1.083350 3.409542 41 H 3.840761 2.165719 8.911889 3.398744 1.084071 42 H 3.636443 4.776062 7.073101 4.322416 5.333927 43 H 7.563845 8.323450 2.218187 8.904281 9.574159 44 H 5.746586 4.884023 7.942162 6.309437 5.514155 45 H 9.242909 9.538829 2.743591 10.610029 10.877455 46 H 7.324393 6.592442 2.662020 8.582375 7.954141 47 H 11.242285 11.166725 4.655877 12.608753 12.543521 48 H 9.749150 8.803115 4.626057 10.979846 10.132389 21 22 23 24 25 21 C 0.000000 22 C 6.856615 0.000000 23 C 5.027912 8.836933 0.000000 24 C 7.787400 2.539047 9.789187 0.000000 25 C 2.085868 7.650960 5.590519 7.917882 0.000000 26 C 8.848096 3.031419 11.092074 1.401956 9.051529 27 C 7.923626 3.772246 9.741359 1.401714 7.697006 28 C 9.877324 4.413749 12.193213 2.423510 9.866023 29 C 9.055648 4.954799 10.973653 2.423491 8.635120 30 C 9.976527 5.219106 12.145577 2.801503 9.681254 31 C 11.199296 6.624802 13.414720 4.230702 10.752641 32 H 4.928902 4.214642 4.827461 5.685282 6.023752 33 H 3.209969 3.808732 6.128323 4.610671 3.867729 34 H 2.647307 4.569327 5.117018 6.005607 4.132810 35 H 6.379163 4.855174 5.742096 4.875787 6.502387 36 H 6.126883 5.779574 4.328571 6.383517 6.555509 37 H 6.988795 4.638183 5.938278 5.353295 7.576502 38 H 3.680183 5.649358 5.132899 5.589723 3.148862 39 H 4.686695 7.264706 3.374555 7.403910 4.290615 40 H 4.977129 8.498064 2.161358 9.968088 6.266649 41 H 5.762184 9.422129 2.143135 9.827701 5.533406 42 H 1.081279 6.921037 5.115353 8.175742 3.145668 43 H 7.592578 1.080552 9.807617 2.948251 8.455352 44 H 3.131122 8.473473 6.180155 8.485013 1.081269 45 H 9.019530 2.736431 11.338946 2.163181 9.450069 46 H 7.300086 4.031004 8.831035 2.144392 6.966518 47 H 10.741946 5.077026 13.186274 3.407542 10.790474 48 H 9.367807 5.896310 11.124336 3.407547 8.717596 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131720 8.072743 7.510002 8.386003 33 H 5.703817 4.896856 6.796903 6.133189 6.987138 34 H 7.040962 6.451392 8.255431 7.757308 8.577436 35 H 6.207855 4.664890 7.145785 5.849084 6.997471 36 H 7.674460 6.346999 8.729949 7.584147 8.696134 37 H 6.505771 5.547748 7.602105 6.796661 7.734566 38 H 6.919730 5.225764 7.767022 6.298221 7.501584 39 H 8.792641 6.997607 9.675237 8.071271 9.359613 40 H 11.137687 10.219854 12.371583 11.549125 12.566164 41 H 11.208170 9.474960 12.139389 10.552937 11.846581 42 H 9.168352 8.474632 10.279020 9.663532 10.509765 43 H 2.925932 4.318184 4.261151 5.319274 5.301287 44 H 9.617381 8.113482 10.319561 8.928755 10.008050 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302522 3.269918 0.000000 34 H 9.937624 2.607887 1.781051 0.000000 35 H 8.238940 3.058901 4.231626 4.727257 0.000000 36 H 9.973946 2.502294 4.707788 4.531773 1.776983 37 H 9.043418 2.480501 4.849414 4.872997 1.774873 38 H 8.666319 4.031617 2.575998 3.457050 3.462729 39 H 10.507100 4.290947 4.522607 4.588534 3.514734 40 H 13.922608 4.492900 6.144048 4.650469 6.467533 41 H 12.990131 5.778977 6.599613 6.129390 5.550853 42 H 11.779461 4.885482 3.598457 2.547988 6.810832 43 H 6.636512 5.149127 4.649640 5.350337 5.912328 44 H 10.981506 6.956383 4.760065 5.184858 7.099870 45 H 4.581505 6.841120 5.911978 7.062818 6.674332 46 H 4.600254 5.557910 4.405730 5.942703 3.805778 47 H 2.671529 8.953387 7.688222 9.097361 8.165965 48 H 2.673887 8.037977 6.623071 8.282080 6.066567 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969680 4.804739 0.000000 39 H 3.118178 4.670086 2.432359 0.000000 40 H 4.977634 6.169026 6.054524 4.949560 0.000000 41 H 4.493119 6.262728 4.787557 2.503785 4.296846 42 H 6.390140 7.160929 4.508420 5.347935 4.604129 43 H 6.817052 5.601260 6.642720 8.325661 9.336508 44 H 7.238827 8.323603 3.674286 4.678563 7.084055 45 H 7.987604 6.718169 7.449223 9.299771 11.177814 46 H 5.511982 4.933221 4.312669 5.976711 9.459301 47 H 9.717385 8.516759 8.798561 10.733984 13.276861 48 H 7.828205 7.209797 6.383668 8.044731 11.889723 41 42 43 44 45 41 H 0.000000 42 H 6.216110 0.000000 43 H 10.467251 7.585163 0.000000 44 H 5.802066 4.162224 9.279735 0.000000 45 H 11.648120 9.216767 2.267007 10.098629 0.000000 46 H 8.453409 7.915363 4.784090 7.358552 4.293678 47 H 13.191749 11.096622 4.714174 11.250860 2.456485 48 H 10.495470 10.065972 6.340640 8.890946 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757731 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1737258802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2791 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3510 814. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000124 -0.000000909 -0.000000714 2 9 0.000000097 -0.000000883 -0.000000227 3 9 0.000000078 0.000000130 -0.000000223 4 8 -0.000000123 0.000000435 0.000000146 5 7 0.000000026 -0.000000320 0.000000558 6 7 -0.000000051 -0.000000010 -0.000000415 7 7 -0.000000336 0.000000158 0.000001181 8 7 -0.000000249 -0.000000253 0.000001447 9 7 -0.000000150 0.000001118 0.000000312 10 6 0.000000083 -0.000000059 0.000000016 11 6 0.000000140 -0.000000097 -0.000000513 12 6 -0.000000055 -0.000000466 0.000000396 13 6 0.000000066 0.000000044 -0.000000262 14 6 0.000000144 0.000000287 -0.000000935 15 6 0.000000097 -0.000000381 -0.000000460 16 6 0.000000051 -0.000000429 -0.000000206 17 6 -0.000000081 0.000000456 -0.000000029 18 6 0.000000092 -0.000000253 -0.000000323 19 6 -0.000000016 -0.000000397 -0.000000277 20 6 0.000000019 0.000000502 0.000000017 21 6 -0.000000156 -0.000000872 0.000001311 22 6 0.000000129 -0.000000805 -0.000000449 23 6 0.000000016 0.000000128 -0.000000363 24 6 0.000000091 0.000000030 -0.000000202 25 6 -0.000000046 -0.000000284 0.000001447 26 6 0.000000083 -0.000000190 -0.000000283 27 6 -0.000000069 0.000000555 -0.000000101 28 6 -0.000000039 0.000000041 -0.000000026 29 6 -0.000000111 0.000000844 0.000000004 30 6 -0.000000060 0.000000588 0.000000091 31 6 0.000000158 0.000000977 0.000000036 32 1 0.000000139 -0.000000476 -0.000000719 33 1 -0.000000071 -0.000000446 0.000000452 34 1 -0.000000011 -0.000000854 0.000000214 35 1 0.000000077 0.000000631 -0.000000749 36 1 0.000000120 0.000000415 -0.000000958 37 1 0.000000179 0.000000206 -0.000001284 38 1 -0.000000077 0.000000439 0.000000512 39 1 -0.000000048 0.000000773 0.000000132 40 1 0.000000080 -0.000000726 -0.000000374 41 1 -0.000000034 0.000000874 0.000000015 42 1 -0.000000144 -0.000001072 0.000001033 43 1 0.000000129 -0.000001038 -0.000000537 44 1 -0.000000308 0.000000269 0.000001811 45 1 0.000000082 -0.000000586 -0.000000426 46 1 -0.000000041 0.000000725 -0.000000052 47 1 0.000000053 -0.000000074 -0.000000182 48 1 -0.000000078 0.000001257 0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001811 RMS 0.000000512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000043 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= 5.23D-11 DEPred=-2.57D-12 R=-2.04D+01 Trust test=-2.04D+01 RLast= 2.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.71654933D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390891D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 -0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 -0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 -0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 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 0.000158 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.014012D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726734 2.571937 2 9 0 -3.562986 -1.071721 1.753734 3 9 0 -7.004192 -1.083820 -1.411496 4 8 0 -0.860876 0.258417 -1.269411 5 7 0 -2.103435 2.031830 0.710574 6 7 0 1.541892 -1.033035 0.241347 7 7 0 -1.798953 2.729491 -0.403101 8 7 0 -3.482866 3.731127 0.711405 9 7 0 8.620897 0.986245 -1.665585 10 6 0 -1.547673 -0.221136 -0.144939 11 6 0 -0.889170 -1.576772 0.259137 12 6 0 -1.407272 0.798715 1.007973 13 6 0 -3.027266 -0.455961 -0.471874 14 6 0 -0.801487 -2.524483 -0.938159 15 6 0 0.471839 -1.400771 0.874602 16 6 0 -3.961825 -0.867177 0.477996 17 6 0 -3.505986 -0.269886 -1.770082 18 6 0 2.641010 -0.979584 1.066899 19 6 0 -5.299327 -1.084660 0.194709 20 6 0 -4.839763 -0.476111 -2.105835 21 6 0 -3.110398 2.639884 1.357008 22 6 0 2.392178 -1.322882 2.372486 23 6 0 -5.716758 -0.880294 -1.111857 24 6 0 3.933571 -0.568408 0.501220 25 6 0 -2.655838 3.736679 -0.358003 26 6 0 5.117453 -0.612737 1.250846 27 6 0 3.990415 -0.117207 -0.824672 28 6 0 6.322804 -0.213602 0.698908 29 6 0 5.191531 0.283542 -1.386908 30 6 0 6.367414 0.238950 -0.627054 31 6 0 7.609973 0.651036 -1.200504 32 1 0 -1.538714 -2.019646 1.021263 33 1 0 -0.345889 1.022463 1.144160 34 1 0 -1.815370 0.405588 1.939292 35 1 0 -0.137770 -2.107007 -1.696567 36 1 0 -1.789404 -2.680591 -1.379110 37 1 0 -0.406970 -3.493565 -0.621782 38 1 0 -1.036866 1.216788 -1.329817 39 1 0 -2.794839 0.038095 -2.528392 40 1 0 -5.988629 -1.401940 0.967912 41 1 0 -5.200515 -0.328867 -3.117461 42 1 0 -3.527669 2.261450 2.279958 43 1 0 3.074637 -1.355147 3.209624 44 1 0 -2.674799 4.499362 -1.124226 45 1 0 5.104029 -0.970014 2.275505 46 1 0 3.073648 -0.085906 -1.403023 47 1 0 7.234559 -0.252437 1.285430 48 1 0 5.227013 0.633255 -2.413294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732541 4.675546 0.000000 4 O 4.610894 4.267326 6.289843 0.000000 5 N 5.067342 3.584760 6.182870 2.934159 0.000000 6 N 2.560373 5.324339 8.704597 3.118257 4.785601 7 N 5.929273 4.713063 6.530905 2.781490 1.348967 8 N 7.147338 4.915305 6.331680 4.781023 2.188708 9 N 9.349953 12.820841 15.763665 9.517915 11.034069 10 C 3.857820 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104543 6.358262 2.388551 3.834090 12 C 3.665471 2.949880 6.381479 2.403529 1.446949 13 C 5.007368 2.370545 4.134372 2.416536 2.905297 14 C 3.915877 4.121004 6.385382 2.803174 5.017308 15 C 1.749067 4.142578 7.824176 3.020898 4.294379 16 C 5.218508 1.352190 3.587912 3.733133 3.451369 17 C 6.245475 3.614342 3.609503 2.743426 3.663155 18 C 2.536987 6.242579 9.959077 4.387960 5.630750 19 C 6.522256 2.333582 2.342320 4.862854 4.493590 20 C 7.387965 4.108672 2.352906 4.131668 4.659337 21 C 5.947336 3.760085 6.057411 4.198788 1.342230 22 C 1.712244 5.992488 10.132494 5.132863 5.850349 23 C 7.481951 3.589845 1.337420 4.990098 4.985762 24 C 3.978311 7.617117 11.115700 5.177402 6.576512 25 C 7.068717 5.329452 6.576871 4.018813 2.086508 26 C 4.705983 8.707099 12.419511 6.546069 7.708881 27 C 4.969021 8.038229 11.052605 4.886093 6.641562 28 C 6.079707 9.978871 13.521091 7.463400 8.720298 29 C 6.287103 9.399039 12.272161 6.053599 7.789254 30 C 6.764803 10.295574 13.459751 7.256802 8.761218 31 C 8.190137 11.684623 14.718290 8.480222 9.995454 32 H 2.772005 2.352180 6.055207 3.300942 4.102426 33 H 3.282728 3.886760 7.436451 2.583468 2.072628 34 H 3.387945 2.295874 6.353739 3.350895 2.058493 35 H 4.374430 4.970764 6.948087 2.510094 5.175726 36 H 4.787453 3.943193 5.453874 3.084147 5.164524 37 H 3.825914 4.633448 7.067804 3.834426 5.931540 38 H 5.200588 4.596395 6.395971 0.976268 2.442347 39 H 6.451725 4.489805 4.497199 2.318144 3.865737 40 H 6.925031 2.571052 2.606559 5.835774 5.191506 41 H 8.343610 5.192482 2.594902 4.753174 5.460646 42 H 5.848581 3.374639 6.074857 4.870518 2.131697 43 H 2.448293 6.801322 11.091040 6.176861 6.673028 44 H 8.005521 6.333127 7.070932 4.614869 3.127565 45 H 4.438825 8.683302 12.657644 7.046670 7.962890 46 H 4.892589 7.414975 10.127130 3.951821 5.979489 47 H 6.782687 10.838704 14.515737 8.504366 9.630496 48 H 7.110079 9.875988 12.391703 6.205752 8.090120 6 7 8 9 10 6 N 0.000000 7 N 5.072785 0.000000 8 N 6.940201 2.254099 0.000000 9 N 7.604354 10.639833 12.636674 0.000000 10 C 3.217733 2.972538 4.483155 10.352292 0.000000 11 C 2.491190 4.450860 5.924998 10.035686 1.560337 12 C 3.555361 2.423311 3.604869 10.380138 1.545644 13 C 4.660354 3.414760 4.374863 11.797653 1.533371 14 C 3.017793 5.374520 7.003107 10.081453 2.547822 15 C 1.296632 4.883449 6.480949 8.863269 2.551358 16 C 5.511298 4.288399 4.629070 12.897868 2.575568 17 C 5.487196 3.711989 4.708122 12.192214 2.545282 18 C 1.375665 5.969204 7.734277 6.862216 4.425930 19 C 6.841572 5.211309 5.172843 14.195843 3.864705 20 C 6.822385 4.735158 5.242029 13.547017 3.840311 21 C 6.031487 2.196794 1.321494 12.226769 3.589344 22 C 2.312736 6.456871 7.925803 7.773997 4.803509 23 C 7.385288 5.374205 5.438728 14.469241 4.330207 24 C 2.450213 6.675010 8.575180 5.392867 5.530113 25 C 6.382031 1.323145 1.351902 11.680728 4.115546 26 C 3.739034 7.857652 9.650163 4.830780 6.820958 27 C 2.823190 6.465152 8.545124 4.833850 5.580614 28 C 4.872161 8.708567 10.569400 3.508803 7.915588 29 C 4.207667 7.471105 9.567336 3.511695 6.871249 30 C 5.065346 8.540637 10.536355 2.591367 7.943092 31 C 6.460390 9.668697 11.670194 1.162167 9.259448 32 H 3.327432 4.964961 6.078416 10.930336 2.143536 33 H 2.933233 2.723849 4.167105 9.396767 2.156988 34 H 4.027885 3.299636 3.917584 11.056580 2.192821 35 H 2.780323 5.274873 7.146454 9.288887 2.819909 36 H 4.054362 5.497424 6.953287 11.040929 2.762342 37 H 3.255344 6.380585 7.964591 10.132158 3.498196 38 H 3.765668 1.930763 4.058498 9.666348 1.931964 39 H 5.256045 3.571032 4.960661 11.487491 2.702494 40 H 7.574479 6.041671 5.717782 15.035857 4.728090 41 H 7.565547 5.319016 5.839015 13.959545 4.710706 42 H 6.380439 3.225884 2.149958 12.836709 3.995465 43 H 3.356149 7.313544 8.666726 7.746663 5.822785 44 H 7.088913 2.102278 2.147719 11.841782 4.951011 45 H 4.102511 8.277223 9.913723 5.632717 7.117900 46 H 2.438706 5.715640 7.875813 5.656007 4.791416 47 H 5.840026 9.661643 11.448209 3.487801 8.898007 48 H 4.837744 7.602584 9.758204 3.493153 7.195262 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522310 2.527556 0.000000 14 C 1.529497 3.898468 3.074133 0.000000 15 C 1.504035 2.895960 3.866445 2.483987 0.000000 16 C 3.161112 3.095450 1.394544 3.839256 4.483235 17 C 3.559972 3.641991 1.396117 3.617958 4.908803 18 C 3.670325 4.422037 5.896724 4.272910 2.218035 19 C 4.437995 4.399612 2.449868 4.856649 5.819668 20 C 4.734102 4.806556 2.440365 4.676213 6.160448 21 C 4.890743 2.532265 3.596662 6.104879 5.421442 22 C 3.911260 4.560581 6.181611 4.754336 2.436683 23 C 5.066587 5.087673 2.796963 5.185886 6.520402 24 C 4.932975 5.536283 7.029424 5.321543 3.579921 25 C 5.633359 3.472238 4.210600 6.555710 6.139630 26 C 6.163796 6.680062 8.326391 6.593964 4.726974 27 C 5.207237 5.773433 7.034704 5.363784 4.112839 28 C 7.352837 7.802204 9.426202 7.666530 5.972774 29 C 6.568498 7.038826 8.302577 6.633449 5.497894 30 C 7.532609 7.964446 9.421624 7.689375 6.300910 31 C 8.906689 9.284928 10.719477 8.994743 7.711610 32 H 1.094934 2.821456 2.624948 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138170 2.571653 34 H 2.758717 1.090160 2.832787 4.230011 3.102873 35 H 2.161141 4.167661 3.546126 1.090867 2.735198 36 H 2.170873 4.236716 2.702658 1.093063 3.439532 37 H 2.163939 4.698976 4.014407 1.093096 2.718687 38 H 3.217230 2.403591 2.737855 3.769073 3.739956 39 H 3.742951 3.874244 2.127765 3.615121 4.931723 40 H 5.151447 5.082649 3.426008 5.639118 6.461142 41 H 5.616616 5.716585 3.426120 5.377874 7.018629 42 H 5.077139 2.872911 3.899654 6.379145 5.602048 43 H 4.946339 5.438190 7.182979 5.796188 3.496994 44 H 6.482404 4.455074 5.010491 7.271747 6.979127 45 H 6.352349 6.865282 8.598273 6.900662 4.858525 46 H 4.548559 5.164698 6.182648 4.602112 3.699440 47 H 8.294704 8.709945 10.413193 8.642024 6.871814 48 H 7.030918 7.466337 8.549189 6.963487 6.128557 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629998 6.807180 0.000000 19 C 1.384363 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714441 4.289749 6.801721 4.473765 4.969046 22 C 6.646060 7.284093 1.372708 7.997419 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901081 7.784275 1.469617 9.252398 9.152958 25 C 4.857982 4.332352 7.233953 5.526194 5.056881 26 C 9.115663 9.143700 2.510216 10.480813 10.508669 27 C 8.093053 7.557323 2.478433 9.395446 8.929850 28 C 10.307742 10.134308 3.778591 11.665628 11.512532 29 C 9.412011 8.723527 3.757901 10.697270 10.085673 30 C 10.446905 9.952360 4.270877 11.770305 11.326911 31 C 11.791049 11.168575 5.700055 13.099972 12.533396 32 H 2.737661 3.837111 4.307425 3.962272 4.801891 33 H 4.133946 4.488785 3.596627 5.466075 5.744833 34 H 2.891814 4.132058 4.747535 4.171614 5.127124 35 H 4.570481 3.837355 4.077922 5.591403 4.993601 36 H 3.384779 2.985133 5.339003 4.164549 3.833087 37 H 4.554604 4.616774 4.296735 5.514040 5.563910 38 H 4.020757 2.915577 4.908674 5.078328 4.234399 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640536 1.083350 3.409542 41 H 3.840761 2.165719 8.911892 3.398744 1.084071 42 H 3.636464 4.776082 7.073076 4.322440 5.333949 43 H 7.563842 8.323453 2.218187 8.904277 9.574160 44 H 5.746590 4.884027 7.942147 6.309440 5.514159 45 H 9.242907 9.538832 2.743590 10.610027 10.877458 46 H 7.324377 6.592433 2.662021 8.582364 7.954136 47 H 11.242280 11.166726 4.655877 12.608749 12.543522 48 H 9.749133 8.803106 4.626058 10.979834 10.132384 21 22 23 24 25 21 C 0.000000 22 C 6.856607 0.000000 23 C 5.027928 8.836932 0.000000 24 C 7.787362 2.539047 9.789185 0.000000 25 C 2.085868 7.650960 5.590524 7.917850 0.000000 26 C 8.848070 3.031420 11.092073 1.401956 9.051512 27 C 7.923562 3.772245 9.741354 1.401714 7.696940 28 C 9.877286 4.413749 12.193211 2.423510 9.865992 29 C 9.055576 4.954798 10.973647 2.423491 8.635045 30 C 9.976468 5.219105 12.145573 2.801503 9.681197 31 C 11.199229 6.624801 13.414715 4.230702 10.752575 32 H 4.928909 4.214641 4.827460 5.685283 6.023754 33 H 3.209964 3.808732 6.128322 4.610642 3.867729 34 H 2.647307 4.569324 5.117014 6.005584 4.132810 35 H 6.379170 4.855171 5.742109 4.875795 6.502390 36 H 6.126894 5.779574 4.328580 6.383525 6.555511 37 H 6.988801 4.638183 5.938283 5.353315 7.576504 38 H 3.680186 5.649365 5.132898 5.589711 3.148863 39 H 4.686707 7.264710 3.374555 7.403911 4.290622 40 H 4.977143 8.498059 2.161358 9.968081 6.266654 41 H 5.762200 9.422132 2.143135 9.827704 5.533413 42 H 1.081279 6.921025 5.115377 8.175702 3.145668 43 H 7.592570 1.080552 9.807615 2.948251 8.455353 44 H 3.131122 8.473475 6.180159 8.484982 1.081269 45 H 9.019525 2.736432 11.338946 2.163180 9.450072 46 H 7.300009 4.031003 8.831029 2.144392 6.966436 47 H 10.741917 5.077026 13.186273 3.407542 10.790452 48 H 9.367720 5.896309 11.124329 3.407547 8.717500 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131722 8.072743 7.510005 8.386004 33 H 5.703802 4.896803 6.796879 6.133134 6.987097 34 H 7.040950 6.451352 8.255411 7.757265 8.577403 35 H 6.207855 4.664913 7.145789 5.849108 6.997485 36 H 7.674461 6.347018 8.729954 7.584168 8.696148 37 H 6.505779 5.547788 7.602121 6.796703 7.734597 38 H 6.919728 5.225732 7.767013 6.298186 7.501561 39 H 8.792644 6.997603 9.675238 8.071266 9.359611 40 H 11.137682 10.219844 12.371576 11.549113 12.566155 41 H 11.208174 9.474960 12.139392 10.552937 11.846583 42 H 9.168323 8.474569 10.278979 9.663461 10.509704 43 H 2.925933 4.318182 4.261151 5.319272 5.301285 44 H 9.617365 8.113416 10.319531 8.928678 10.007992 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390828 1.084403 3.871878 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302478 3.269918 0.000000 34 H 9.937588 2.607888 1.781051 0.000000 35 H 8.238957 3.058901 4.231622 4.727256 0.000000 36 H 9.973962 2.502295 4.707785 4.531773 1.776983 37 H 9.043452 2.480500 4.849412 4.872996 1.774874 38 H 8.666293 4.031617 2.576001 3.457050 3.462729 39 H 10.507098 4.290944 4.522608 4.588531 3.514741 40 H 13.922598 4.492900 6.144047 4.650466 6.467544 41 H 12.990133 5.778975 6.599614 6.129387 5.550865 42 H 11.779393 4.885493 3.598451 2.547989 6.810843 43 H 6.636510 5.149126 4.649642 5.350336 5.912324 44 H 10.981437 6.956384 4.760066 5.184858 7.099873 45 H 4.581506 6.841118 5.911980 7.062818 6.674322 46 H 4.600254 5.557913 4.405662 5.942654 3.805815 47 H 2.671529 8.953387 7.688206 9.097348 8.165965 48 H 2.673887 8.037981 6.623006 8.282029 6.066600 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969674 4.804739 0.000000 39 H 3.118173 4.670086 2.432359 0.000000 40 H 4.977646 6.169031 6.054524 4.949560 0.000000 41 H 4.493123 6.262731 4.787556 2.503785 4.296846 42 H 6.390158 7.160940 4.508425 5.347951 4.604152 43 H 6.817051 5.601259 6.642729 8.325666 9.336502 44 H 7.238827 8.323604 3.674286 4.678567 7.084058 45 H 7.987597 6.718162 7.449232 9.299776 11.177810 46 H 5.512008 4.933273 4.312621 5.976703 9.459289 47 H 9.717387 8.516768 8.798558 10.733987 13.276855 48 H 7.828232 7.209850 6.383621 8.044724 11.889710 41 42 43 44 45 41 H 0.000000 42 H 6.216132 0.000000 43 H 10.467254 7.585150 0.000000 44 H 5.802070 4.162224 9.279739 0.000000 45 H 11.648124 9.216756 2.267011 10.098634 0.000000 46 H 8.453408 7.915290 4.784088 7.358468 4.293678 47 H 13.191754 11.096587 4.714174 11.250840 2.456485 48 H 10.495470 10.065888 6.340637 8.890845 4.956857 46 47 48 46 H 0.000000 47 H 4.956682 0.000000 48 H 2.484919 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757724 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741913061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2310 2045. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1304 822. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000188 -0.000001001 -0.000000401 2 9 0.000000067 -0.000000880 -0.000000428 3 9 -0.000000021 0.000000119 -0.000000323 4 8 0.000000058 0.000000425 0.000000239 5 7 -0.000000204 -0.000000397 0.000001147 6 7 0.000000194 -0.000000036 -0.000000356 7 7 -0.000000067 -0.000000149 0.000001182 8 7 -0.000000199 -0.000000786 0.000001692 9 7 -0.000000041 0.000001150 0.000000226 10 6 -0.000000172 0.000000016 -0.000000130 11 6 0.000000069 -0.000000311 -0.000000664 12 6 -0.000000054 -0.000000518 0.000000369 13 6 -0.000000055 -0.000000084 0.000000295 14 6 0.000000068 0.000000414 -0.000000826 15 6 0.000000098 -0.000000166 -0.000000587 16 6 0.000000093 -0.000000349 -0.000000419 17 6 0.000000078 0.000000463 0.000000056 18 6 0.000000164 -0.000000207 -0.000000394 19 6 0.000000143 -0.000000380 -0.000000336 20 6 0.000000007 0.000000550 -0.000000204 21 6 -0.000000182 -0.000000499 0.000000800 22 6 0.000000007 -0.000000720 -0.000000690 23 6 -0.000000002 -0.000000009 0.000000172 24 6 -0.000000091 0.000000015 -0.000000330 25 6 -0.000000376 0.000000283 0.000001467 26 6 -0.000000109 -0.000000164 -0.000000283 27 6 0.000000081 0.000000473 0.000000050 28 6 0.000000130 0.000000152 -0.000000290 29 6 -0.000000075 0.000000819 0.000000081 30 6 -0.000000094 0.000000599 0.000000004 31 6 -0.000000135 0.000000858 0.000000256 32 1 0.000000111 -0.000000507 -0.000000696 33 1 0.000000007 -0.000000482 0.000000403 34 1 0.000000039 -0.000000798 0.000000212 35 1 0.000000107 0.000000626 -0.000000786 36 1 0.000000134 0.000000407 -0.000000956 37 1 0.000000220 0.000000190 -0.000001294 38 1 -0.000000144 0.000000432 0.000000503 39 1 -0.000000042 0.000000832 0.000000012 40 1 0.000000134 -0.000000701 -0.000000445 41 1 -0.000000052 0.000000891 -0.000000061 42 1 0.000000021 -0.000001073 0.000000794 43 1 0.000000105 -0.000001082 -0.000000515 44 1 -0.000000287 0.000000306 0.000001774 45 1 0.000000109 -0.000000556 -0.000000381 46 1 0.000000007 0.000000715 -0.000000027 47 1 0.000000029 -0.000000072 -0.000000157 48 1 -0.000000067 0.000001192 0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001774 RMS 0.000000517 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 0.000000061 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 2.73D-12 DEPred=-1.01D-11 R=-2.69D-01 Trust test=-2.69D-01 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-4.43766881D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 -0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 -0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13561 D102 0.01473 -0.00000 0.00000 -0.00000 -0.00000 0.01473 D103 0.00512 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13048 -0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14037 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.459160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726692 2.571943 2 9 0 -3.562989 -1.071732 1.753726 3 9 0 -7.004178 -1.083844 -1.411522 4 8 0 -0.860875 0.258450 -1.269394 5 7 0 -2.103463 2.031835 0.710599 6 7 0 1.541900 -1.033024 0.241346 7 7 0 -1.798979 2.729511 -0.403066 8 7 0 -3.482929 3.731104 0.711424 9 7 0 8.620923 0.986167 -1.665611 10 6 0 -1.547674 -0.221118 -0.144930 11 6 0 -0.889164 -1.576753 0.259136 12 6 0 -1.407287 0.798726 1.007991 13 6 0 -3.027264 -0.455952 -0.471874 14 6 0 -0.801474 -2.524454 -0.938166 15 6 0 0.471844 -1.400747 0.874604 16 6 0 -3.961823 -0.867184 0.477988 17 6 0 -3.505979 -0.269873 -1.770083 18 6 0 2.641017 -0.979568 1.066899 19 6 0 -5.299322 -1.084677 0.194693 20 6 0 -4.839752 -0.476109 -2.105845 21 6 0 -3.110449 2.639862 1.357022 22 6 0 2.392181 -1.322848 2.372490 23 6 0 -5.716748 -0.880307 -1.111874 24 6 0 3.933582 -0.568408 0.501216 25 6 0 -2.655885 3.736682 -0.357971 26 6 0 5.117459 -0.612714 1.250851 27 6 0 3.990434 -0.117250 -0.824690 28 6 0 6.322814 -0.213599 0.698908 29 6 0 5.191555 0.283480 -1.386931 30 6 0 6.367433 0.238910 -0.627068 31 6 0 7.609996 0.650975 -1.200524 32 1 0 -1.538705 -2.019637 1.021259 33 1 0 -0.345906 1.022484 1.144180 34 1 0 -1.815381 0.405588 1.939307 35 1 0 -0.137763 -2.106966 -1.696573 36 1 0 -1.789389 -2.680570 -1.379116 37 1 0 -0.406945 -3.493535 -0.621797 38 1 0 -1.036875 1.216820 -1.329795 39 1 0 -2.794831 0.038120 -2.528389 40 1 0 -5.988625 -1.401969 0.967890 41 1 0 -5.200500 -0.328862 -3.117472 42 1 0 -3.527724 2.261409 2.279962 43 1 0 3.074639 -1.355109 3.209630 44 1 0 -2.674850 4.499372 -1.124187 45 1 0 5.104029 -0.969956 2.275523 46 1 0 3.073671 -0.085965 -1.403047 47 1 0 7.234565 -0.252416 1.285437 48 1 0 5.227043 0.633160 -2.413328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732540 4.675546 0.000000 4 O 4.610881 4.267324 6.289844 0.000000 5 N 5.067324 3.584754 6.182869 2.934159 0.000000 6 N 2.560374 5.324348 8.704597 3.118263 4.785627 7 N 5.929254 4.713060 6.530908 2.781494 1.348967 8 N 7.147322 4.915286 6.331652 4.781018 2.188708 9 N 9.349954 12.820863 15.763670 9.517933 11.034140 10 C 3.857811 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358259 2.388550 3.834090 12 C 3.665454 2.949879 6.381481 2.403527 1.446949 13 C 5.007363 2.370544 4.134373 2.416537 2.905294 14 C 3.915887 4.121001 6.385371 2.803176 5.017307 15 C 1.749068 4.142582 7.824175 3.020894 4.294383 16 C 5.218506 1.352190 3.587912 3.733132 3.451365 17 C 6.245470 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242589 9.959078 4.387961 5.630771 19 C 6.522255 2.333582 2.342320 4.862854 4.493587 20 C 7.387961 4.108671 2.352906 4.131669 4.659336 21 C 5.947321 3.760066 6.057389 4.198782 1.342230 22 C 1.712244 5.992493 10.132494 5.132854 5.850350 23 C 7.481949 3.589845 1.337420 4.990099 4.985761 24 C 3.978311 7.617131 11.115702 5.177409 6.576550 25 C 7.068699 5.329442 6.576861 4.018812 2.086508 26 C 4.705983 8.707109 12.419512 6.546070 7.708905 27 C 4.969022 8.038250 11.052610 4.886114 6.641630 28 C 6.079707 9.978884 13.521093 7.463406 8.720335 29 C 6.287104 9.399062 12.272167 6.053622 7.789329 30 C 6.764803 10.295593 13.459756 7.256817 8.761278 31 C 8.190138 11.684644 14.718295 8.480240 9.995521 32 H 2.772008 2.352181 6.055206 3.300943 4.102424 33 H 3.282710 3.886761 7.436452 2.583463 2.072628 34 H 3.387926 2.295877 6.353745 3.350894 2.058493 35 H 4.374440 4.970759 6.948071 2.510093 5.175725 36 H 4.787460 3.943186 5.453862 3.084156 5.164524 37 H 3.825931 4.633449 7.067797 3.834426 5.931539 38 H 5.200573 4.596392 6.395971 0.976267 2.442348 39 H 6.451719 4.489805 4.497199 2.318147 3.865738 40 H 6.925031 2.571051 2.606560 5.835774 5.191502 41 H 8.343606 5.192482 2.594902 4.753176 5.460646 42 H 5.848566 3.374611 6.074826 4.870509 2.131696 43 H 2.448292 6.801327 11.091040 6.176851 6.673026 44 H 8.005504 6.333118 7.070923 4.614869 3.127565 45 H 4.438825 8.683307 12.657644 7.046665 7.962893 46 H 4.892590 7.414999 10.127136 3.951852 5.979573 47 H 6.782687 10.838715 14.515739 8.504369 9.630524 48 H 7.110080 9.876015 12.391711 6.205783 8.090212 6 7 8 9 10 6 N 0.000000 7 N 5.072811 0.000000 8 N 6.940230 2.254099 0.000000 9 N 7.604354 10.639907 12.636780 0.000000 10 C 3.217743 2.972541 4.483147 10.352313 0.000000 11 C 2.491190 4.450864 5.924992 10.035685 1.560337 12 C 3.555384 2.423311 3.604869 10.380187 1.545644 13 C 4.660359 3.414761 4.374844 11.797668 1.533370 14 C 3.017783 5.374523 7.003096 10.081429 2.547822 15 C 1.296631 4.883453 6.480953 8.863269 2.551358 16 C 5.511304 4.288399 4.629047 12.897885 2.575567 17 C 5.487197 3.711993 4.708102 12.192223 2.545282 18 C 1.375665 5.969223 7.734307 6.862216 4.425936 19 C 6.841576 5.211310 5.172817 14.195857 3.864704 20 C 6.822385 4.735162 5.242005 13.547023 3.840310 21 C 6.031515 2.196793 1.321494 12.226860 3.589335 22 C 2.312736 6.456868 7.925811 7.773998 4.803506 23 C 7.385289 5.374208 5.438702 14.469249 4.330207 24 C 2.450212 6.675047 8.575233 5.392867 5.530125 25 C 6.382059 1.323146 1.351902 11.680824 4.115543 26 C 3.739035 7.857673 9.650202 4.830780 6.820964 27 C 2.823189 6.465224 8.545211 4.833850 5.580637 28 C 4.872162 8.708603 10.569457 3.508803 7.915599 29 C 4.207666 7.471186 9.567438 3.511695 6.871273 30 C 5.065346 8.540700 10.536442 2.591367 7.943111 31 C 6.460390 9.668767 11.670292 1.162168 9.259468 32 H 3.327431 4.964962 6.078406 10.930333 2.143536 33 H 2.933263 2.723845 4.167111 9.396823 2.156988 34 H 4.027904 3.299636 3.917584 11.056625 2.192823 35 H 2.780315 5.274876 7.146443 9.288865 2.819907 36 H 4.054355 5.497431 6.953272 11.040908 2.762345 37 H 3.255323 6.380588 7.964581 10.132112 3.498197 38 H 3.765683 1.930767 4.058494 9.666388 1.931964 39 H 5.256046 3.571037 4.960645 11.487499 2.702496 40 H 7.574483 6.041671 5.717755 15.035871 4.728089 41 H 7.565545 5.319022 5.838991 13.959547 4.710706 42 H 6.380465 3.225883 2.149958 12.836800 3.995452 43 H 3.356148 7.313538 8.666734 7.746665 5.822781 44 H 7.088940 2.102279 2.147719 11.841886 4.951010 45 H 4.102513 8.277222 9.913738 5.632717 7.117900 46 H 2.438704 5.715732 7.875913 5.656007 4.791447 47 H 5.840026 9.661669 11.448257 3.487802 8.898014 48 H 4.837742 7.602686 9.758327 3.493153 7.195292 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074129 0.000000 15 C 1.504035 2.895964 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839251 4.483236 17 C 3.559971 3.641992 1.396117 3.617952 4.908801 18 C 3.670325 4.422054 5.896728 4.272903 2.218035 19 C 4.437994 4.399613 2.449868 4.856641 5.819668 20 C 4.734100 4.806557 2.440365 4.676204 6.160445 21 C 4.890736 2.532265 3.596644 6.104868 5.421446 22 C 3.911260 4.560580 6.181609 4.754338 2.436683 23 C 5.066584 5.087674 2.796963 5.185877 6.520401 24 C 4.932974 5.536312 7.029432 5.321530 3.579920 25 C 5.633357 3.472238 4.210591 6.555707 6.139634 26 C 6.163796 6.680079 8.326395 6.593960 4.726975 27 C 5.207236 5.773485 7.034720 5.363757 4.112838 28 C 7.352837 7.802230 9.426209 7.666520 5.972774 29 C 6.568496 7.038881 8.302594 6.633421 5.497893 30 C 7.532608 7.964489 9.421637 7.689355 6.300909 31 C 8.906688 9.284975 10.719492 8.994721 7.711610 32 H 1.094934 2.821456 2.624950 2.153531 2.108754 33 H 2.799011 1.093227 3.462237 4.138173 2.571660 34 H 2.758719 1.090160 2.832791 4.230013 3.102876 35 H 2.161141 4.167662 3.546118 1.090867 2.735200 36 H 2.170873 4.236718 2.702655 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718685 38 H 3.217230 2.403591 2.737853 3.769074 3.739955 39 H 3.742951 3.874246 2.127766 3.615117 4.931721 40 H 5.151445 5.082649 3.426008 5.639110 6.461143 41 H 5.616613 5.716586 3.426120 5.377866 7.018625 42 H 5.077128 2.872910 3.899630 6.379129 5.602051 43 H 4.946338 5.438187 7.182977 5.796190 3.496994 44 H 6.482404 4.455074 5.010484 7.271746 6.979130 45 H 6.352352 6.865283 8.598273 6.900668 4.858527 46 H 4.548556 5.164762 6.182668 4.602075 3.699439 47 H 8.294705 8.709965 10.413198 8.642018 6.871815 48 H 7.030915 7.466403 8.549210 6.963451 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630004 6.807180 0.000000 19 C 1.384363 2.782145 7.988790 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714419 4.289731 6.801750 4.473742 4.969026 22 C 6.646062 7.284090 1.372708 7.997421 8.548292 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901090 7.784278 1.469616 9.252405 9.152959 25 C 4.857971 4.332344 7.233978 5.526183 5.056871 26 C 9.115670 9.143701 2.510216 10.480817 10.508668 27 C 8.093069 7.557333 2.478432 9.395458 8.929856 28 C 10.307751 10.134311 3.778591 11.665635 11.512533 29 C 9.412028 8.723537 3.757900 10.697284 10.085679 30 C 10.446919 9.952367 4.270877 11.770316 11.326916 31 C 11.791065 11.168584 5.700056 13.099985 12.533401 32 H 2.737662 3.837112 4.307424 3.962272 4.801892 33 H 4.133947 4.488784 3.596650 5.466076 5.744832 34 H 2.891819 4.132063 4.747550 4.171620 5.127130 35 H 4.570472 3.837343 4.077919 5.591391 4.993586 36 H 3.384771 2.985130 5.338998 4.164538 3.833079 37 H 4.554603 4.616770 4.296720 5.514036 5.563904 38 H 4.020755 2.915576 4.908681 5.078327 4.234399 39 H 3.349589 1.084259 6.596229 3.866306 2.150506 40 H 2.152655 3.865446 8.640541 1.083350 3.409542 41 H 3.840760 2.165719 8.911890 3.398744 1.084071 42 H 3.636434 4.776058 7.073106 4.322407 5.333922 43 H 7.563844 8.323449 2.218187 8.904279 9.574157 44 H 5.746581 4.884020 7.942171 6.309430 5.514151 45 H 9.242909 9.538830 2.743590 10.610029 10.877455 46 H 7.324396 6.592446 2.662020 8.582378 7.954144 47 H 11.242287 11.166727 4.655877 12.608755 12.543522 48 H 9.749154 8.803120 4.626057 10.979850 10.132393 21 22 23 24 25 21 C 0.000000 22 C 6.856616 0.000000 23 C 5.027906 8.836932 0.000000 24 C 7.787411 2.539047 9.789188 0.000000 25 C 2.085868 7.650963 5.590514 7.917896 0.000000 26 C 8.848106 3.031419 11.092074 1.401956 9.051543 27 C 7.923640 3.772246 9.741362 1.401714 7.697024 28 C 9.877337 4.413750 12.193215 2.423510 9.866040 29 C 9.055665 4.954799 10.973656 2.423491 8.635142 30 C 9.976544 5.219106 12.145580 2.801503 9.681275 31 C 11.199315 6.624802 13.414723 4.230702 10.752665 32 H 4.928899 4.214642 4.827460 5.685282 6.023751 33 H 3.209970 3.808733 6.128323 4.610678 3.867730 34 H 2.647307 4.569324 5.117020 6.005610 4.132810 35 H 6.379161 4.855176 5.742094 4.875785 6.502386 36 H 6.126879 5.779574 4.328569 6.383515 6.555507 37 H 6.988792 4.638183 5.938277 5.353288 7.576501 38 H 3.680182 5.649359 5.132898 5.589730 3.148863 39 H 4.686694 7.264705 3.374555 7.403913 4.290616 40 H 4.977120 8.498062 2.161357 9.968089 6.266642 41 H 5.762182 9.422128 2.143135 9.827703 5.533404 42 H 1.081279 6.921036 5.115346 8.175750 3.145668 43 H 7.592579 1.080552 9.807615 2.948251 8.455354 44 H 3.131122 8.473477 6.180150 8.485028 1.081269 45 H 9.019538 2.736431 11.338946 2.163181 9.450079 46 H 7.300100 4.031003 8.831038 2.144392 6.966536 47 H 10.741960 5.077026 13.186275 3.407542 10.790491 48 H 9.367826 5.896310 11.124340 3.407547 8.717620 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717378 3.719227 2.451973 2.453296 1.429200 32 H 6.807104 6.131719 8.072742 7.510002 8.386002 33 H 5.703824 4.896865 6.796910 6.133198 6.987147 34 H 7.040964 6.451397 8.255434 7.757314 8.577442 35 H 6.207854 4.664886 7.145783 5.849080 6.997467 36 H 7.674458 6.346996 8.729947 7.584143 8.696131 37 H 6.505765 5.547739 7.602098 6.796652 7.734557 38 H 6.919737 5.225774 7.767030 6.298232 7.501594 39 H 8.792643 6.997611 9.675240 8.071276 9.359617 40 H 11.137688 10.219857 12.371584 11.549127 12.566167 41 H 11.208171 9.474962 12.139391 10.552940 11.846584 42 H 9.168361 8.474644 10.279032 9.663547 10.509779 43 H 2.925932 4.318184 4.261151 5.319274 5.301287 44 H 9.617396 8.113502 10.319580 8.928780 10.008074 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302532 3.269920 0.000000 34 H 9.937630 2.607888 1.781051 0.000000 35 H 8.238936 3.058901 4.231626 4.727257 0.000000 36 H 9.973943 2.502293 4.707789 4.531774 1.776983 37 H 9.043409 2.480501 4.849415 4.872998 1.774873 38 H 8.666330 4.031617 2.575996 3.457050 3.462728 39 H 10.507105 4.290946 4.522607 4.588536 3.514730 40 H 13.922611 4.492900 6.144048 4.650471 6.467533 41 H 12.990134 5.778975 6.599614 6.129393 5.550849 42 H 11.779478 4.885478 3.598459 2.547987 6.810828 43 H 6.636513 5.149127 4.649640 5.350333 5.912329 44 H 10.981532 6.956382 4.760066 5.184858 7.099870 45 H 4.581505 6.841120 5.911983 7.062818 6.674333 46 H 4.600254 5.557910 4.405739 5.942709 3.805774 47 H 2.671529 8.953386 7.688229 9.097364 8.165963 48 H 2.673887 8.037977 6.623081 8.282087 6.066562 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969680 4.804739 0.000000 39 H 3.118175 4.670083 2.432360 0.000000 40 H 4.977634 6.169028 6.054522 4.949560 0.000000 41 H 4.493116 6.262725 4.787556 2.503785 4.296846 42 H 6.390135 7.160925 4.508419 5.347933 4.604118 43 H 6.817052 5.601261 6.642721 8.325661 9.336506 44 H 7.238826 8.323602 3.674287 4.678563 7.084047 45 H 7.987602 6.718166 7.449228 9.299773 11.177813 46 H 5.511978 4.933212 4.312680 5.976715 9.459304 47 H 9.717382 8.516753 8.798569 10.733987 13.276862 48 H 7.828201 7.209787 6.383681 8.044737 11.889727 41 42 43 44 45 41 H 0.000000 42 H 6.216106 0.000000 43 H 10.467250 7.585162 0.000000 44 H 5.802063 4.162224 9.279738 0.000000 45 H 11.648121 9.216773 2.267008 10.098640 0.000000 46 H 8.453412 7.915374 4.784090 7.358572 4.293677 47 H 13.191751 11.096633 4.714174 11.250879 2.456485 48 H 10.495474 10.065989 6.340640 8.890973 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757735 0.0628112 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1736774314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1886. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3495 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1886. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2722 1526. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000069 -0.000000908 -0.000000810 2 9 0.000000066 -0.000000875 -0.000000291 3 9 0.000000062 0.000000126 -0.000000225 4 8 -0.000000082 0.000000389 0.000000049 5 7 -0.000000105 -0.000000476 0.000000739 6 7 0.000000030 0.000000053 -0.000000339 7 7 -0.000000138 0.000000161 0.000000978 8 7 -0.000000082 -0.000000336 0.000001367 9 7 -0.000000102 0.000001136 0.000000306 10 6 0.000000145 -0.000000102 0.000000059 11 6 0.000000048 -0.000000012 -0.000000424 12 6 -0.000000012 -0.000000426 0.000000345 13 6 0.000000031 0.000000049 -0.000000382 14 6 0.000000167 0.000000185 -0.000000992 15 6 0.000000103 -0.000000436 -0.000000444 16 6 -0.000000013 -0.000000500 0.000000033 17 6 -0.000000072 0.000000475 -0.000000066 18 6 -0.000000086 -0.000000315 -0.000000394 19 6 0.000000069 -0.000000380 -0.000000237 20 6 -0.000000075 0.000000488 0.000000026 21 6 -0.000000125 -0.000000770 0.000001240 22 6 0.000000242 -0.000000797 -0.000000396 23 6 0.000000075 0.000000163 -0.000000490 24 6 0.000000119 0.000000052 -0.000000162 25 6 -0.000000333 -0.000000114 0.000001614 26 6 0.000000213 -0.000000189 -0.000000284 27 6 -0.000000053 0.000000623 -0.000000213 28 6 -0.000000083 0.000000054 -0.000000044 29 6 0.000000004 0.000000822 0.000000091 30 6 0.000000062 0.000000629 -0.000000007 31 6 -0.000000152 0.000000887 0.000000148 32 1 0.000000160 -0.000000450 -0.000000714 33 1 -0.000000066 -0.000000439 0.000000461 34 1 -0.000000041 -0.000000902 0.000000245 35 1 0.000000092 0.000000657 -0.000000760 36 1 0.000000129 0.000000432 -0.000000945 37 1 0.000000157 0.000000234 -0.000001276 38 1 -0.000000076 0.000000486 0.000000518 39 1 -0.000000037 0.000000780 0.000000157 40 1 0.000000057 -0.000000742 -0.000000364 41 1 -0.000000026 0.000000876 0.000000038 42 1 -0.000000191 -0.000001077 0.000001074 43 1 0.000000142 -0.000001020 -0.000000535 44 1 -0.000000261 0.000000212 0.000001817 45 1 0.000000077 -0.000000578 -0.000000434 46 1 -0.000000028 0.000000704 -0.000000054 47 1 0.000000021 -0.000000070 -0.000000185 48 1 -0.000000100 0.000001238 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001817 RMS 0.000000513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000047 Search for a local minimum. Step number 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= -3.23D-11 DEPred=-1.46D-11 R= 2.21D+00 Trust test= 2.21D+00 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-3.00564065D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390894D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 -0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 -0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94474 -0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 -0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05250 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 -0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92864 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 -0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 -0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 0.00000 0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D3 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D5 -2.79238 0.00000 0.00000 0.00000 0.00000 -2.79238 D6 -0.71241 -0.00000 0.00000 0.00000 0.00000 -0.71241 D7 1.41114 -0.00000 0.00000 0.00000 0.00000 1.41114 D8 3.10117 0.00000 0.00000 0.00001 0.00001 3.10118 D9 0.00208 -0.00000 0.00000 -0.00000 -0.00000 0.00207 D10 -0.99656 0.00000 0.00000 0.00001 0.00001 -0.99655 D11 1.08634 0.00000 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D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.036497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726735 2.571935 2 9 0 -3.562985 -1.071725 1.753733 3 9 0 -7.004192 -1.083822 -1.411497 4 8 0 -0.860876 0.258419 -1.269410 5 7 0 -2.103436 2.031830 0.710577 6 7 0 1.541892 -1.033033 0.241347 7 7 0 -1.798953 2.729493 -0.403097 8 7 0 -3.482868 3.731126 0.711408 9 7 0 8.620899 0.986240 -1.665586 10 6 0 -1.547673 -0.221134 -0.144939 11 6 0 -0.889170 -1.576771 0.259135 12 6 0 -1.407273 0.798715 1.007974 13 6 0 -3.027266 -0.455960 -0.471874 14 6 0 -0.801486 -2.524480 -0.938162 15 6 0 0.471839 -1.400770 0.874601 16 6 0 -3.961825 -0.867179 0.477996 17 6 0 -3.505987 -0.269883 -1.770081 18 6 0 2.641010 -0.979583 1.066898 19 6 0 -5.299326 -1.084662 0.194709 20 6 0 -4.839764 -0.476109 -2.105835 21 6 0 -3.110401 2.639883 1.357010 22 6 0 2.392178 -1.322883 2.372485 23 6 0 -5.716758 -0.880295 -1.111857 24 6 0 3.933571 -0.568408 0.501219 25 6 0 -2.655839 3.736680 -0.357999 26 6 0 5.117451 -0.612727 1.250849 27 6 0 3.990418 -0.117218 -0.824676 28 6 0 6.322803 -0.213593 0.698912 29 6 0 5.191535 0.283529 -1.386912 30 6 0 6.367415 0.238947 -0.627054 31 6 0 7.609975 0.651032 -1.200504 32 1 0 -1.538714 -2.019646 1.021260 33 1 0 -0.345889 1.022463 1.144161 34 1 0 -1.815370 0.405587 1.939293 35 1 0 -0.137770 -2.107003 -1.696570 36 1 0 -1.789403 -2.680589 -1.379113 37 1 0 -0.406969 -3.493563 -0.621786 38 1 0 -1.036868 1.216791 -1.329816 39 1 0 -2.794841 0.038100 -2.528392 40 1 0 -5.988629 -1.401944 0.967911 41 1 0 -5.200517 -0.328863 -3.117460 42 1 0 -3.527672 2.261446 2.279959 43 1 0 3.074637 -1.355149 3.209623 44 1 0 -2.674800 4.499364 -1.124221 45 1 0 5.104026 -0.969993 2.275512 46 1 0 3.073653 -0.085924 -1.403030 47 1 0 7.234556 -0.252420 1.285437 48 1 0 5.227018 0.633233 -2.413302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732540 4.675545 0.000000 4 O 4.610894 4.267326 6.289843 0.000000 5 N 5.067342 3.584761 6.182871 2.934159 0.000000 6 N 2.560373 5.324338 8.704597 3.118258 4.785602 7 N 5.929272 4.713065 6.530907 2.781491 1.348967 8 N 7.147338 4.915307 6.331680 4.781023 2.188708 9 N 9.349953 12.820842 15.763666 9.517917 11.034073 10 C 3.857820 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104542 6.358262 2.388551 3.834090 12 C 3.665471 2.949881 6.381479 2.403529 1.446949 13 C 5.007368 2.370545 4.134372 2.416537 2.905297 14 C 3.915877 4.121003 6.385381 2.803174 5.017308 15 C 1.749067 4.142578 7.824176 3.020898 4.294379 16 C 5.218507 1.352190 3.587912 3.733133 3.451370 17 C 6.245475 3.614342 3.609503 2.743426 3.663154 18 C 2.536987 6.242579 9.959077 4.387961 5.630750 19 C 6.522255 2.333582 2.342320 4.862854 4.493591 20 C 7.387965 4.108672 2.352906 4.131668 4.659337 21 C 5.947337 3.760087 6.057410 4.198787 1.342230 22 C 1.712244 5.992487 10.132494 5.132863 5.850349 23 C 7.481951 3.589845 1.337420 4.990098 4.985763 24 C 3.978311 7.617117 11.115700 5.177403 6.576513 25 C 7.068717 5.329454 6.576873 4.018813 2.086508 26 C 4.705983 8.707098 12.419511 6.546068 7.708877 27 C 4.969022 8.038232 11.052606 4.886097 6.641571 28 C 6.079707 9.978870 13.521091 7.463400 8.720296 29 C 6.287104 9.399042 12.272163 6.053604 7.789263 30 C 6.764803 10.295575 13.459753 7.256804 8.761222 31 C 8.190137 11.684624 14.718291 8.480224 9.995458 32 H 2.772005 2.352179 6.055206 3.300942 4.102426 33 H 3.282727 3.886760 7.436452 2.583467 2.072628 34 H 3.387944 2.295875 6.353739 3.350895 2.058493 35 H 4.374430 4.970763 6.948087 2.510093 5.175726 36 H 4.787453 3.943192 5.453874 3.084147 5.164525 37 H 3.825914 4.633447 7.067803 3.834426 5.931540 38 H 5.200588 4.596395 6.395971 0.976268 2.442347 39 H 6.451725 4.489805 4.497199 2.318144 3.865736 40 H 6.925030 2.571052 2.606559 5.835774 5.191508 41 H 8.343611 5.192482 2.594902 4.753174 5.460646 42 H 5.848581 3.374639 6.074854 4.870517 2.131697 43 H 2.448293 6.801322 11.091040 6.176861 6.673028 44 H 8.005521 6.333129 7.070935 4.614869 3.127565 45 H 4.438825 8.683299 12.657643 7.046668 7.962881 46 H 4.892589 7.414979 10.127133 3.951828 5.979504 47 H 6.782687 10.838702 14.515737 8.504365 9.630491 48 H 7.110079 9.875992 12.391706 6.205758 8.090133 6 7 8 9 10 6 N 0.000000 7 N 5.072786 0.000000 8 N 6.940201 2.254099 0.000000 9 N 7.604354 10.639836 12.636680 0.000000 10 C 3.217733 2.972539 4.483155 10.352293 0.000000 11 C 2.491190 4.450861 5.924997 10.035686 1.560337 12 C 3.555362 2.423311 3.604869 10.380141 1.545644 13 C 4.660355 3.414761 4.374863 11.797654 1.533371 14 C 3.017793 5.374520 7.003107 10.081451 2.547822 15 C 1.296632 4.883449 6.480949 8.863269 2.551359 16 C 5.511298 4.288402 4.629071 12.897869 2.575568 17 C 5.487197 3.711990 4.708121 12.192216 2.545282 18 C 1.375665 5.969204 7.734277 6.862216 4.425931 19 C 6.841572 5.211311 5.172844 14.195845 3.864705 20 C 6.822386 4.735159 5.242028 13.547019 3.840311 21 C 6.031488 2.196794 1.321494 12.226774 3.589344 22 C 2.312736 6.456871 7.925803 7.773997 4.803509 23 C 7.385289 5.374207 5.438728 14.469242 4.330207 24 C 2.450213 6.675011 8.575182 5.392867 5.530114 25 C 6.382032 1.323146 1.351902 11.680733 4.115546 26 C 3.739035 7.857647 9.650158 4.830780 6.820957 27 C 2.823190 6.465161 8.545134 4.833850 5.580617 28 C 4.872161 8.708564 10.569397 3.508802 7.915588 29 C 4.207667 7.471114 9.567348 3.511695 6.871252 30 C 5.065346 8.540641 10.536360 2.591367 7.943094 31 C 6.460390 9.668701 11.670200 1.162168 9.259449 32 H 3.327432 4.964961 6.078415 10.930335 2.143536 33 H 2.933233 2.723849 4.167106 9.396770 2.156988 34 H 4.027885 3.299636 3.917584 11.056583 2.192821 35 H 2.780322 5.274873 7.146453 9.288885 2.819909 36 H 4.054362 5.497425 6.953287 11.040927 2.762342 37 H 3.255343 6.380585 7.964590 10.132154 3.498196 38 H 3.765669 1.930764 4.058497 9.666351 1.931964 39 H 5.256047 3.571032 4.960658 11.487494 2.702494 40 H 7.574479 6.041674 5.717783 15.035858 4.728090 41 H 7.565548 5.319018 5.839012 13.959548 4.710706 42 H 6.380440 3.225884 2.149958 12.836715 3.995464 43 H 3.356149 7.313544 8.666727 7.746663 5.822785 44 H 7.088913 2.102278 2.147719 11.841788 4.951012 45 H 4.102512 8.277213 9.913713 5.632716 7.117898 46 H 2.438705 5.715656 7.875830 5.656007 4.791422 47 H 5.840026 9.661637 11.448202 3.487801 8.898006 48 H 4.837743 7.602598 9.758221 3.493153 7.195266 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522310 2.527556 0.000000 14 C 1.529497 3.898468 3.074134 0.000000 15 C 1.504035 2.895960 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394544 3.839256 4.483234 17 C 3.559973 3.641991 1.396117 3.617959 4.908804 18 C 3.670325 4.422037 5.896724 4.272909 2.218035 19 C 4.437995 4.399612 2.449868 4.856649 5.819667 20 C 4.734103 4.806555 2.440365 4.676213 6.160448 21 C 4.890742 2.532265 3.596661 6.104879 5.421442 22 C 3.911260 4.560581 6.181611 4.754336 2.436683 23 C 5.066587 5.087673 2.796963 5.185886 6.520402 24 C 4.932975 5.536285 7.029425 5.321542 3.579921 25 C 5.633359 3.472238 4.210601 6.555711 6.139631 26 C 6.163796 6.680059 8.326391 6.593967 4.726975 27 C 5.207237 5.773440 7.034707 5.363780 4.112839 28 C 7.352837 7.802202 9.426202 7.666531 5.972774 29 C 6.568498 7.038832 8.302580 6.633445 5.497893 30 C 7.532609 7.964448 9.421625 7.689374 6.300909 31 C 8.906689 9.284931 10.719479 8.994741 7.711610 32 H 1.094934 2.821456 2.624948 2.153531 2.108753 33 H 2.799007 1.093227 3.462237 4.138169 2.571653 34 H 2.758717 1.090160 2.832787 4.230012 3.102873 35 H 2.161141 4.167660 3.546126 1.090867 2.735198 36 H 2.170873 4.236716 2.702658 1.093063 3.439532 37 H 2.163939 4.698976 4.014407 1.093096 2.718687 38 H 3.217230 2.403591 2.737855 3.769073 3.739956 39 H 3.742952 3.874244 2.127765 3.615122 4.931724 40 H 5.151447 5.082649 3.426008 5.639117 6.461142 41 H 5.616616 5.716585 3.426120 5.377875 7.018629 42 H 5.077138 2.872911 3.899652 6.379144 5.602048 43 H 4.946339 5.438190 7.182979 5.796187 3.496994 44 H 6.482404 4.455074 5.010492 7.271748 6.979126 45 H 6.352351 6.865275 8.598272 6.900667 4.858526 46 H 4.548558 5.164710 6.182653 4.602104 3.699440 47 H 8.294705 8.709942 10.413192 8.642027 6.871814 48 H 7.030917 7.466347 8.549193 6.963481 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629997 6.807180 0.000000 19 C 1.384363 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714441 4.289747 6.801722 4.473765 4.969044 22 C 6.646059 7.284094 1.372708 7.997418 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901081 7.784276 1.469617 9.252398 9.152959 25 C 4.857983 4.332352 7.233954 5.526197 5.056881 26 C 9.115662 9.143701 2.510216 10.480812 10.508669 27 C 8.093056 7.557326 2.478433 9.395448 8.929853 28 C 10.307742 10.134309 3.778591 11.665628 11.512533 29 C 9.412013 8.723530 3.757901 10.697272 10.085675 30 C 10.446906 9.952361 4.270877 11.770306 11.326913 31 C 11.791050 11.168577 5.700055 13.099973 12.533398 32 H 2.737660 3.837112 4.307424 3.962271 4.801892 33 H 4.133946 4.488785 3.596627 5.466075 5.744832 34 H 2.891814 4.132058 4.747535 4.171614 5.127124 35 H 4.570481 3.837356 4.077922 5.591402 4.993602 36 H 3.384778 2.985134 5.339002 4.164548 3.833087 37 H 4.554603 4.616775 4.296734 5.514039 5.563910 38 H 4.020757 2.915576 4.908674 5.078328 4.234399 39 H 3.349589 1.084259 6.596231 3.866306 2.150506 40 H 2.152655 3.865446 8.640535 1.083350 3.409542 41 H 3.840761 2.165719 8.911893 3.398744 1.084071 42 H 3.636462 4.776078 7.073078 4.322438 5.333946 43 H 7.563842 8.323454 2.218187 8.904276 9.574161 44 H 5.746592 4.884028 7.942147 6.309442 5.514161 45 H 9.242905 9.538832 2.743590 10.610025 10.877457 46 H 7.324381 6.592437 2.662021 8.582367 7.954140 47 H 11.242279 11.166726 4.655877 12.608748 12.543523 48 H 9.749137 8.803110 4.626058 10.979837 10.132388 21 22 23 24 25 21 C 0.000000 22 C 6.856608 0.000000 23 C 5.027927 8.836932 0.000000 24 C 7.787365 2.539047 9.789185 0.000000 25 C 2.085868 7.650960 5.590526 7.917851 0.000000 26 C 8.848067 3.031419 11.092072 1.401956 9.051507 27 C 7.923571 3.772246 9.741356 1.401714 7.696951 28 C 9.877284 4.413749 12.193211 2.423510 9.865989 29 C 9.055586 4.954798 10.973650 2.423491 8.635056 30 C 9.976472 5.219105 12.145575 2.801503 9.681201 31 C 11.199234 6.624801 13.414717 4.230702 10.752580 32 H 4.928909 4.214641 4.827460 5.685283 6.023755 33 H 3.209965 3.808732 6.128322 4.610643 3.867729 34 H 2.647307 4.569324 5.117014 6.005585 4.132810 35 H 6.379170 4.855171 5.742109 4.875794 6.502390 36 H 6.126893 5.779573 4.328580 6.383525 6.555511 37 H 6.988801 4.638182 5.938283 5.353313 7.576504 38 H 3.680185 5.649365 5.132899 5.589713 3.148863 39 H 4.686705 7.264711 3.374555 7.403913 4.290620 40 H 4.977144 8.498059 2.161358 9.968081 6.266656 41 H 5.762198 9.422133 2.143135 9.827705 5.533413 42 H 1.081279 6.921026 5.115374 8.175704 3.145668 43 H 7.592572 1.080552 9.807615 2.948251 8.455354 44 H 3.131122 8.473475 6.180161 8.484983 1.081269 45 H 9.019515 2.736431 11.338945 2.163181 9.450062 46 H 7.300025 4.031003 8.831032 2.144392 6.966453 47 H 10.741912 5.077026 13.186272 3.407542 10.790446 48 H 9.367734 5.896309 11.124332 3.407547 8.717517 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131722 8.072743 7.510004 8.386004 33 H 5.703799 4.896811 6.796877 6.133141 6.987100 34 H 7.040947 6.451358 8.255410 7.757271 8.577405 35 H 6.207857 4.664908 7.145791 5.849104 6.997484 36 H 7.674463 6.347014 8.729956 7.584164 8.696146 37 H 6.505782 5.547781 7.602122 6.796696 7.734594 38 H 6.919726 5.225739 7.767013 6.298193 7.501564 39 H 8.792645 6.997607 9.675239 8.071270 9.359613 40 H 11.137681 10.219846 12.371575 11.549115 12.566155 41 H 11.208174 9.474963 12.139393 10.552940 11.846585 42 H 9.168320 8.474578 10.278978 9.663471 10.509709 43 H 2.925932 4.318183 4.261150 5.319273 5.301285 44 H 9.617360 8.113426 10.319527 8.928689 10.007996 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871878 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302481 3.269918 0.000000 34 H 9.937590 2.607888 1.781051 0.000000 35 H 8.238955 3.058901 4.231622 4.727256 0.000000 36 H 9.973960 2.502295 4.707785 4.531774 1.776983 37 H 9.043448 2.480500 4.849411 4.872996 1.774874 38 H 8.666296 4.031617 2.576001 3.457050 3.462729 39 H 10.507100 4.290944 4.522608 4.588531 3.514743 40 H 13.922598 4.492899 6.144048 4.650466 6.467543 41 H 12.990135 5.778975 6.599614 6.129387 5.550866 42 H 11.779399 4.885492 3.598452 2.547989 6.810842 43 H 6.636511 5.149126 4.649643 5.350337 5.912324 44 H 10.981442 6.956384 4.760066 5.184858 7.099872 45 H 4.581505 6.841119 5.911972 7.062812 6.674327 46 H 4.600254 5.557912 4.405675 5.942664 3.805806 47 H 2.671529 8.953387 7.688201 9.097344 8.165968 48 H 2.673887 8.037980 6.623016 8.282037 6.066593 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969674 4.804739 0.000000 39 H 3.118175 4.670088 2.432358 0.000000 40 H 4.977645 6.169030 6.054524 4.949560 0.000000 41 H 4.493124 6.262732 4.787556 2.503785 4.296846 42 H 6.390156 7.160939 4.508424 5.347948 4.604151 43 H 6.817050 5.601258 6.642730 8.325667 9.336501 44 H 7.238827 8.323604 3.674286 4.678567 7.084061 45 H 7.987602 6.718169 7.449228 9.299776 11.177808 46 H 5.512002 4.933261 4.312633 5.976708 9.459292 47 H 9.717389 8.516772 8.798555 10.733987 13.276854 48 H 7.828226 7.209839 6.383631 8.044728 11.889713 41 42 43 44 45 41 H 0.000000 42 H 6.216128 0.000000 43 H 10.467255 7.585152 0.000000 44 H 5.802071 4.162224 9.279739 0.000000 45 H 11.648124 9.216748 2.267009 10.098623 0.000000 46 H 8.453412 7.915305 4.784089 7.358486 4.293678 47 H 13.191754 11.096583 4.714173 11.250833 2.456485 48 H 10.495473 10.065902 6.340638 8.890862 4.956857 46 47 48 46 H 0.000000 47 H 4.956682 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740898144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3488. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1327 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3488. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3153 597. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000210 -0.000000969 -0.000000484 2 9 0.000000111 -0.000000889 -0.000000301 3 9 0.000000006 0.000000122 -0.000000297 4 8 -0.000000015 0.000000457 0.000000244 5 7 -0.000000159 -0.000000291 0.000000947 6 7 0.000000067 -0.000000071 -0.000000425 7 7 -0.000000190 -0.000000051 0.000001178 8 7 -0.000000356 -0.000000647 0.000001668 9 7 -0.000000087 0.000001125 0.000000251 10 6 -0.000000124 0.000000015 -0.000000095 11 6 0.000000125 -0.000000273 -0.000000670 12 6 -0.000000030 -0.000000522 0.000000391 13 6 0.000000006 -0.000000039 0.000000153 14 6 0.000000087 0.000000420 -0.000000841 15 6 0.000000057 -0.000000191 -0.000000560 16 6 0.000000125 -0.000000336 -0.000000488 17 6 0.000000040 0.000000458 0.000000058 18 6 0.000000220 -0.000000200 -0.000000359 19 6 0.000000019 -0.000000397 -0.000000364 20 6 0.000000046 0.000000541 -0.000000146 21 6 -0.000000154 -0.000000635 0.000000993 22 6 -0.000000020 -0.000000755 -0.000000569 23 6 0.000000002 0.000000019 0.000000072 24 6 -0.000000029 0.000000020 -0.000000316 25 6 -0.000000087 0.000000050 0.000001417 26 6 -0.000000078 -0.000000169 -0.000000270 27 6 0.000000029 0.000000474 0.000000043 28 6 0.000000104 0.000000147 -0.000000257 29 6 -0.000000066 0.000000836 0.000000042 30 6 -0.000000093 0.000000593 0.000000054 31 6 -0.000000002 0.000000907 0.000000181 32 1 0.000000111 -0.000000516 -0.000000697 33 1 -0.000000042 -0.000000475 0.000000411 34 1 0.000000037 -0.000000797 0.000000204 35 1 0.000000082 0.000000611 -0.000000760 36 1 0.000000132 0.000000404 -0.000000962 37 1 0.000000217 0.000000184 -0.000001299 38 1 -0.000000118 0.000000407 0.000000523 39 1 -0.000000069 0.000000807 0.000000051 40 1 0.000000124 -0.000000707 -0.000000426 41 1 -0.000000045 0.000000886 -0.000000035 42 1 -0.000000025 -0.000001081 0.000000855 43 1 0.000000112 -0.000001072 -0.000000520 44 1 -0.000000312 0.000000324 0.000001769 45 1 0.000000098 -0.000000569 -0.000000389 46 1 -0.000000028 0.000000718 -0.000000042 47 1 0.000000030 -0.000000077 -0.000000163 48 1 -0.000000072 0.000001204 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001769 RMS 0.000000512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000043 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= -7.73D-12 DEPred=-1.04D-11 R= 7.46D-01 Trust test= 7.46D-01 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.87313885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 -0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.053193D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726690 2.571944 2 9 0 -3.562990 -1.071732 1.753726 3 9 0 -7.004177 -1.083845 -1.411525 4 8 0 -0.860874 0.258451 -1.269392 5 7 0 -2.103464 2.031835 0.710599 6 7 0 1.541900 -1.033024 0.241347 7 7 0 -1.798980 2.729512 -0.403065 8 7 0 -3.482931 3.731103 0.711425 9 7 0 8.620924 0.986164 -1.665613 10 6 0 -1.547674 -0.221117 -0.144929 11 6 0 -0.889163 -1.576752 0.259137 12 6 0 -1.407288 0.798726 1.007992 13 6 0 -3.027263 -0.455952 -0.471874 14 6 0 -0.801473 -2.524454 -0.938165 15 6 0 0.471845 -1.400746 0.874604 16 6 0 -3.961824 -0.867184 0.477987 17 6 0 -3.505978 -0.269873 -1.770084 18 6 0 2.641018 -0.979567 1.066900 19 6 0 -5.299322 -1.084678 0.194692 20 6 0 -4.839750 -0.476109 -2.105846 21 6 0 -3.110451 2.639862 1.357023 22 6 0 2.392181 -1.322847 2.372490 23 6 0 -5.716747 -0.880308 -1.111875 24 6 0 3.933582 -0.568408 0.501216 25 6 0 -2.655887 3.736682 -0.357970 26 6 0 5.117459 -0.612715 1.250851 27 6 0 3.990434 -0.117250 -0.824690 28 6 0 6.322815 -0.213600 0.698907 29 6 0 5.191555 0.283480 -1.386932 30 6 0 6.367433 0.238909 -0.627069 31 6 0 7.609997 0.650973 -1.200526 32 1 0 -1.538705 -2.019636 1.021260 33 1 0 -0.345907 1.022485 1.144182 34 1 0 -1.815382 0.405588 1.939308 35 1 0 -0.137763 -2.106966 -1.696572 36 1 0 -1.789389 -2.680570 -1.379115 37 1 0 -0.406945 -3.493534 -0.621796 38 1 0 -1.036875 1.216821 -1.329793 39 1 0 -2.794830 0.038120 -2.528389 40 1 0 -5.988625 -1.401970 0.967888 41 1 0 -5.200499 -0.328862 -3.117473 42 1 0 -3.527727 2.261408 2.279963 43 1 0 3.074639 -1.355108 3.209630 44 1 0 -2.674852 4.499372 -1.124186 45 1 0 5.104030 -0.969956 2.275522 46 1 0 3.073671 -0.085964 -1.403047 47 1 0 7.234566 -0.252418 1.285436 48 1 0 5.227043 0.633159 -2.413329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732541 4.675546 0.000000 4 O 4.610880 4.267325 6.289843 0.000000 5 N 5.067324 3.584754 6.182868 2.934159 0.000000 6 N 2.560374 5.324349 8.704597 3.118263 4.785628 7 N 5.929254 4.713060 6.530908 2.781494 1.348967 8 N 7.147323 4.915285 6.331651 4.781018 2.188708 9 N 9.349954 12.820865 15.763670 9.517933 11.034143 10 C 3.857811 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358259 2.388550 3.834090 12 C 3.665454 2.949879 6.381481 2.403527 1.446949 13 C 5.007363 2.370545 4.134373 2.416537 2.905294 14 C 3.915887 4.121001 6.385371 2.803176 5.017307 15 C 1.749068 4.142583 7.824175 3.020893 4.294383 16 C 5.218507 1.352190 3.587912 3.733132 3.451365 17 C 6.245470 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242590 9.959078 4.387960 5.630772 19 C 6.522256 2.333582 2.342320 4.862854 4.493586 20 C 7.387961 4.108671 2.352906 4.131669 4.659336 21 C 5.947321 3.760066 6.057388 4.198782 1.342230 22 C 1.712244 5.992495 10.132495 5.132853 5.850351 23 C 7.481950 3.589845 1.337420 4.990099 4.985760 24 C 3.978311 7.617132 11.115702 5.177409 6.576552 25 C 7.068699 5.329441 6.576860 4.018812 2.086508 26 C 4.705983 8.707111 12.419512 6.546070 7.708907 27 C 4.969022 8.038251 11.052609 4.886114 6.641632 28 C 6.079707 9.978886 13.521093 7.463405 8.720338 29 C 6.287104 9.399063 12.272166 6.053622 7.789332 30 C 6.764803 10.295595 13.459755 7.256817 8.761281 31 C 8.190138 11.684646 14.718294 8.480240 9.995524 32 H 2.772008 2.352182 6.055207 3.300943 4.102424 33 H 3.282710 3.886761 7.436452 2.583463 2.072628 34 H 3.387927 2.295877 6.353745 3.350894 2.058493 35 H 4.374440 4.970759 6.948070 2.510094 5.175725 36 H 4.787460 3.943185 5.453861 3.084156 5.164524 37 H 3.825931 4.633449 7.067796 3.834426 5.931539 38 H 5.200572 4.596392 6.395970 0.976267 2.442348 39 H 6.451718 4.489805 4.497199 2.318146 3.865738 40 H 6.925032 2.571051 2.606560 5.835774 5.191502 41 H 8.343606 5.192482 2.594902 4.753175 5.460646 42 H 5.848567 3.374611 6.074825 4.870509 2.131696 43 H 2.448292 6.801329 11.091041 6.176850 6.673027 44 H 8.005504 6.333117 7.070922 4.614869 3.127565 45 H 4.438825 8.683309 12.657644 7.046665 7.962895 46 H 4.892590 7.415000 10.127135 3.951852 5.979574 47 H 6.782687 10.838717 14.515739 8.504368 9.630527 48 H 7.110080 9.876015 12.391710 6.205783 8.090214 6 7 8 9 10 6 N 0.000000 7 N 5.072812 0.000000 8 N 6.940231 2.254099 0.000000 9 N 7.604354 10.639910 12.636784 0.000000 10 C 3.217743 2.972541 4.483147 10.352314 0.000000 11 C 2.491190 4.450864 5.924991 10.035685 1.560337 12 C 3.555385 2.423311 3.604869 10.380190 1.545644 13 C 4.660360 3.414761 4.374844 11.797668 1.533370 14 C 3.017782 5.374524 7.003096 10.081428 2.547822 15 C 1.296631 4.883453 6.480953 8.863269 2.551358 16 C 5.511304 4.288399 4.629047 12.897886 2.575567 17 C 5.487197 3.711992 4.708101 12.192223 2.545281 18 C 1.375665 5.969224 7.734308 6.862216 4.425937 19 C 6.841576 5.211309 5.172816 14.195857 3.864704 20 C 6.822385 4.735161 5.242004 13.547022 3.840310 21 C 6.031516 2.196793 1.321494 12.226864 3.589335 22 C 2.312736 6.456869 7.925812 7.773998 4.803506 23 C 7.385289 5.374208 5.438701 14.469249 4.330206 24 C 2.450213 6.675048 8.575235 5.392867 5.530125 25 C 6.382060 1.323146 1.351902 11.680828 4.115543 26 C 3.739035 7.857674 9.650205 4.830780 6.820965 27 C 2.823189 6.465225 8.545213 4.833850 5.580637 28 C 4.872162 8.708605 10.569460 3.508803 7.915599 29 C 4.207666 7.471188 9.567441 3.511695 6.871273 30 C 5.065346 8.540702 10.536445 2.591367 7.943111 31 C 6.460390 9.668770 11.670296 1.162168 9.259469 32 H 3.327431 4.964962 6.078406 10.930333 2.143536 33 H 2.933265 2.723845 4.167111 9.396825 2.156988 34 H 4.027905 3.299636 3.917584 11.056628 2.192823 35 H 2.780315 5.274876 7.146443 9.288864 2.819907 36 H 4.054355 5.497431 6.953272 11.040907 2.762345 37 H 3.255323 6.380588 7.964581 10.132111 3.498197 38 H 3.765683 1.930767 4.058494 9.666388 1.931964 39 H 5.256045 3.571037 4.960645 11.487498 2.702495 40 H 7.574483 6.041670 5.717754 15.035872 4.728089 41 H 7.565544 5.319021 5.838990 13.959545 4.710706 42 H 6.380467 3.225883 2.149958 12.836804 3.995452 43 H 3.356148 7.313539 8.666736 7.746665 5.822782 44 H 7.088941 2.102278 2.147719 11.841889 4.951010 45 H 4.102513 8.277224 9.913741 5.632717 7.117901 46 H 2.438704 5.715733 7.875915 5.656007 4.791447 47 H 5.840026 9.661671 11.448261 3.487802 8.898015 48 H 4.837742 7.602688 9.758330 3.493153 7.195292 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074129 0.000000 15 C 1.504035 2.895965 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839250 4.483236 17 C 3.559971 3.641992 1.396117 3.617951 4.908801 18 C 3.670325 4.422055 5.896728 4.272903 2.218035 19 C 4.437994 4.399613 2.449868 4.856641 5.819669 20 C 4.734100 4.806557 2.440365 4.676203 6.160445 21 C 4.890736 2.532265 3.596644 6.104868 5.421446 22 C 3.911260 4.560581 6.181610 4.754338 2.436683 23 C 5.066585 5.087674 2.796963 5.185876 6.520401 24 C 4.932974 5.536314 7.029432 5.321530 3.579920 25 C 5.633357 3.472238 4.210591 6.555707 6.139634 26 C 6.163796 6.680080 8.326396 6.593959 4.726975 27 C 5.207236 5.773486 7.034720 5.363757 4.112838 28 C 7.352837 7.802232 9.426209 7.666520 5.972774 29 C 6.568496 7.038882 8.302594 6.633421 5.497893 30 C 7.532608 7.964491 9.421637 7.689355 6.300909 31 C 8.906688 9.284977 10.719492 8.994720 7.711610 32 H 1.094934 2.821456 2.624950 2.153531 2.108754 33 H 2.799011 1.093227 3.462237 4.138174 2.571661 34 H 2.758719 1.090160 2.832791 4.230013 3.102877 35 H 2.161141 4.167662 3.546117 1.090867 2.735200 36 H 2.170873 4.236718 2.702655 1.093063 3.439531 37 H 2.163939 4.698978 4.014405 1.093096 2.718685 38 H 3.217230 2.403591 2.737853 3.769075 3.739955 39 H 3.742951 3.874246 2.127766 3.615117 4.931720 40 H 5.151445 5.082649 3.426008 5.639109 6.461144 41 H 5.616613 5.716586 3.426120 5.377865 7.018625 42 H 5.077128 2.872910 3.899630 6.379128 5.602052 43 H 4.946339 5.438188 7.182978 5.796190 3.496994 44 H 6.482404 4.455074 5.010484 7.271746 6.979130 45 H 6.352352 6.865284 8.598274 6.900667 4.858527 46 H 4.548556 5.164764 6.182668 4.602075 3.699439 47 H 8.294705 8.709967 10.413198 8.642018 6.871815 48 H 7.030915 7.466405 8.549210 6.963450 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630004 6.807180 0.000000 19 C 1.384363 2.782145 7.988791 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714419 4.289731 6.801751 4.473742 4.969025 22 C 6.646063 7.284089 1.372708 7.997422 8.548292 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901091 7.784278 1.469616 9.252405 9.152959 25 C 4.857970 4.332343 7.233979 5.526182 5.056871 26 C 9.115671 9.143700 2.510216 10.480818 10.508668 27 C 8.093070 7.557332 2.478432 9.395458 8.929855 28 C 10.307752 10.134310 3.778591 11.665636 11.512533 29 C 9.412029 8.723536 3.757900 10.697284 10.085678 30 C 10.446920 9.952366 4.270877 11.770316 11.326915 31 C 11.791066 11.168583 5.700056 13.099985 12.533400 32 H 2.737663 3.837113 4.307424 3.962273 4.801892 33 H 4.133947 4.488784 3.596652 5.466076 5.744832 34 H 2.891819 4.132063 4.747552 4.171620 5.127130 35 H 4.570472 3.837342 4.077919 5.591390 4.993585 36 H 3.384770 2.985129 5.338998 4.164537 3.833078 37 H 4.554602 4.616770 4.296720 5.514036 5.563904 38 H 4.020755 2.915576 4.908681 5.078327 4.234398 39 H 3.349589 1.084259 6.596228 3.866306 2.150505 40 H 2.152655 3.865446 8.640542 1.083350 3.409542 41 H 3.840760 2.165719 8.911889 3.398744 1.084071 42 H 3.636433 4.776058 7.073108 4.322406 5.333922 43 H 7.563845 8.323449 2.218187 8.904281 9.574157 44 H 5.746580 4.884020 7.942172 6.309429 5.514151 45 H 9.242910 9.538830 2.743591 10.610030 10.877455 46 H 7.324396 6.592445 2.662020 8.582378 7.954143 47 H 11.242288 11.166727 4.655877 12.608756 12.543522 48 H 9.749155 8.803118 4.626057 10.979850 10.132392 21 22 23 24 25 21 C 0.000000 22 C 6.856617 0.000000 23 C 5.027905 8.836932 0.000000 24 C 7.787413 2.539047 9.789188 0.000000 25 C 2.085868 7.650963 5.590513 7.917897 0.000000 26 C 8.848109 3.031419 11.092075 1.401956 9.051545 27 C 7.923642 3.772246 9.741361 1.401714 7.697026 28 C 9.877340 4.413750 12.193215 2.423510 9.866042 29 C 9.055668 4.954799 10.973656 2.423491 8.635144 30 C 9.976547 5.219106 12.145580 2.801503 9.681277 31 C 11.199318 6.624802 13.414723 4.230702 10.752668 32 H 4.928899 4.214642 4.827461 5.685282 6.023750 33 H 3.209970 3.808734 6.128323 4.610680 3.867730 34 H 2.647307 4.569325 5.117020 6.005611 4.132810 35 H 6.379161 4.855176 5.742093 4.875785 6.502386 36 H 6.126879 5.779574 4.328568 6.383515 6.555507 37 H 6.988792 4.638183 5.938277 5.353288 7.576501 38 H 3.680182 5.649358 5.132898 5.589730 3.148863 39 H 4.686694 7.264705 3.374555 7.403912 4.290616 40 H 4.977119 8.498064 2.161357 9.968089 6.266641 41 H 5.762181 9.422128 2.143135 9.827702 5.533403 42 H 1.081279 6.921038 5.115345 8.175753 3.145668 43 H 7.592580 1.080552 9.807616 2.948251 8.455355 44 H 3.131122 8.473477 6.180149 8.485030 1.081269 45 H 9.019541 2.736431 11.338947 2.163181 9.450081 46 H 7.300101 4.031004 8.831038 2.144392 6.966538 47 H 10.741963 5.077026 13.186275 3.407542 10.790493 48 H 9.367829 5.896310 11.124339 3.407547 8.717622 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717378 3.719227 2.451973 2.453296 1.429200 32 H 6.807104 6.131719 8.072742 7.510002 8.386002 33 H 5.703826 4.896867 6.796913 6.133201 6.987150 34 H 7.040966 6.451399 8.255437 7.757316 8.577444 35 H 6.207854 4.664886 7.145783 5.849080 6.997467 36 H 7.674457 6.346996 8.729946 7.584143 8.696130 37 H 6.505764 5.547739 7.602097 6.796651 7.734556 38 H 6.919737 5.225774 7.767031 6.298233 7.501594 39 H 8.792642 6.997610 9.675239 8.071274 9.359616 40 H 11.137689 10.219857 12.371585 11.549128 12.566167 41 H 11.208170 9.474961 12.139390 10.552938 11.846583 42 H 9.168364 8.474646 10.279036 9.663550 10.509783 43 H 2.925932 4.318184 4.261151 5.319274 5.301287 44 H 9.617398 8.113504 10.319583 8.928782 10.008077 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302535 3.269920 0.000000 34 H 9.937632 2.607888 1.781051 0.000000 35 H 8.238936 3.058901 4.231627 4.727257 0.000000 36 H 9.973942 2.502293 4.707789 4.531774 1.776983 37 H 9.043408 2.480501 4.849416 4.872998 1.774873 38 H 8.666331 4.031617 2.575996 3.457050 3.462729 39 H 10.507104 4.290946 4.522607 4.588536 3.514729 40 H 13.922612 4.492900 6.144048 4.650471 6.467532 41 H 12.990133 5.778976 6.599614 6.129393 5.550847 42 H 11.779482 4.885477 3.598459 2.547987 6.810828 43 H 6.636513 5.149127 4.649641 5.350335 5.912329 44 H 10.981535 6.956381 4.760066 5.184858 7.099870 45 H 4.581505 6.841120 5.911985 7.062820 6.674332 46 H 4.600254 5.557910 4.405741 5.942710 3.805774 47 H 2.671529 8.953386 7.688231 9.097367 8.165963 48 H 2.673887 8.037977 6.623083 8.282089 6.066562 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969681 4.804739 0.000000 39 H 3.118175 4.670083 2.432359 0.000000 40 H 4.977633 6.169027 6.054522 4.949560 0.000000 41 H 4.493116 6.262724 4.787556 2.503785 4.296846 42 H 6.390134 7.160925 4.508419 5.347933 4.604118 43 H 6.817052 5.601261 6.642720 8.325660 9.336507 44 H 7.238826 8.323602 3.674287 4.678563 7.084046 45 H 7.987602 6.718165 7.449229 9.299772 11.177814 46 H 5.511978 4.933211 4.312680 5.976713 9.459304 47 H 9.717382 8.516751 8.798569 10.733986 13.276863 48 H 7.828200 7.209786 6.383681 8.044735 11.889727 41 42 43 44 45 41 H 0.000000 42 H 6.216106 0.000000 43 H 10.467250 7.585164 0.000000 44 H 5.802063 4.162224 9.279739 0.000000 45 H 11.648120 9.216776 2.267008 10.098642 0.000000 46 H 8.453410 7.915376 4.784090 7.358573 4.293677 47 H 13.191750 11.096637 4.714174 11.250882 2.456485 48 H 10.495472 10.065991 6.340640 8.890976 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757735 0.0628112 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1736308242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1455. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1634 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1455. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1448 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000057 -0.000000907 -0.000000779 2 9 0.000000052 -0.000000865 -0.000000361 3 9 0.000000043 0.000000127 -0.000000230 4 8 -0.000000056 0.000000406 0.000000059 5 7 -0.000000096 -0.000000518 0.000000779 6 7 0.000000064 0.000000069 -0.000000333 7 7 -0.000000127 0.000000132 0.000001061 8 7 -0.000000046 -0.000000309 0.000001385 9 7 -0.000000089 0.000001147 0.000000296 10 6 0.000000126 -0.000000104 0.000000052 11 6 0.000000049 -0.000000028 -0.000000427 12 6 -0.000000044 -0.000000409 0.000000338 13 6 -0.000000010 0.000000028 -0.000000311 14 6 0.000000168 0.000000183 -0.000000983 15 6 0.000000136 -0.000000438 -0.000000441 16 6 -0.000000013 -0.000000504 0.000000051 17 6 -0.000000063 0.000000478 -0.000000058 18 6 -0.000000095 -0.000000310 -0.000000401 19 6 0.000000128 -0.000000375 -0.000000202 20 6 -0.000000077 0.000000492 0.000000003 21 6 -0.000000099 -0.000000779 0.000001166 22 6 0.000000244 -0.000000789 -0.000000444 23 6 0.000000059 0.000000148 -0.000000467 24 6 0.000000095 0.000000049 -0.000000173 25 6 -0.000000424 -0.000000080 0.000001579 26 6 0.000000185 -0.000000196 -0.000000279 27 6 -0.000000049 0.000000618 -0.000000197 28 6 -0.000000065 0.000000063 -0.000000057 29 6 -0.000000002 0.000000814 0.000000099 30 6 0.000000042 0.000000628 -0.000000016 31 6 -0.000000160 0.000000876 0.000000163 32 1 0.000000145 -0.000000447 -0.000000717 33 1 -0.000000048 -0.000000446 0.000000458 34 1 -0.000000030 -0.000000905 0.000000231 35 1 0.000000098 0.000000660 -0.000000764 36 1 0.000000125 0.000000431 -0.000000946 37 1 0.000000159 0.000000236 -0.000001274 38 1 -0.000000076 0.000000479 0.000000518 39 1 -0.000000028 0.000000787 0.000000141 40 1 0.000000059 -0.000000738 -0.000000377 41 1 -0.000000033 0.000000877 0.000000023 42 1 -0.000000172 -0.000001071 0.000001045 43 1 0.000000140 -0.000001022 -0.000000536 44 1 -0.000000259 0.000000217 0.000001821 45 1 0.000000073 -0.000000575 -0.000000437 46 1 -0.000000018 0.000000700 -0.000000044 47 1 0.000000026 -0.000000063 -0.000000184 48 1 -0.000000096 0.000001235 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001821 RMS 0.000000512 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 0.000000043 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= 1.82D-12 DEPred=-1.05D-11 R=-1.73D-01 Trust test=-1.73D-01 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.81402248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390894D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 -0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 -0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 0.00000 0.00000 -0.00000 -0.00000 3.13048 D112 -0.00704 0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-9.891149D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740238 -1.726735 2.571934 2 9 0 -3.562984 -1.071726 1.753733 3 9 0 -7.004192 -1.083821 -1.411495 4 8 0 -0.860877 0.258420 -1.269411 5 7 0 -2.103436 2.031830 0.710577 6 7 0 1.541892 -1.033034 0.241346 7 7 0 -1.798953 2.729493 -0.403096 8 7 0 -3.482868 3.731126 0.711410 9 7 0 8.620899 0.986239 -1.665585 10 6 0 -1.547673 -0.221134 -0.144939 11 6 0 -0.889170 -1.576771 0.259134 12 6 0 -1.407273 0.798715 1.007974 13 6 0 -3.027267 -0.455960 -0.471874 14 6 0 -0.801486 -2.524480 -0.938163 15 6 0 0.471839 -1.400770 0.874600 16 6 0 -3.961824 -0.867179 0.477996 17 6 0 -3.505988 -0.269882 -1.770081 18 6 0 2.641010 -0.979583 1.066898 19 6 0 -5.299326 -1.084662 0.194709 20 6 0 -4.839765 -0.476108 -2.105834 21 6 0 -3.110400 2.639882 1.357011 22 6 0 2.392178 -1.322883 2.372484 23 6 0 -5.716758 -0.880294 -1.111856 24 6 0 3.933571 -0.568408 0.501219 25 6 0 -2.655839 3.736680 -0.357997 26 6 0 5.117450 -0.612722 1.250851 27 6 0 3.990419 -0.117223 -0.824678 28 6 0 6.322802 -0.213589 0.698914 29 6 0 5.191536 0.283525 -1.386914 30 6 0 6.367416 0.238947 -0.627054 31 6 0 7.609975 0.651031 -1.200504 32 1 0 -1.538714 -2.019647 1.021259 33 1 0 -0.345889 1.022462 1.144161 34 1 0 -1.815370 0.405586 1.939293 35 1 0 -0.137770 -2.107002 -1.696571 36 1 0 -1.789402 -2.680588 -1.379115 37 1 0 -0.406968 -3.493562 -0.621788 38 1 0 -1.036868 1.216792 -1.329816 39 1 0 -2.794842 0.038101 -2.528392 40 1 0 -5.988628 -1.401945 0.967912 41 1 0 -5.200518 -0.328862 -3.117459 42 1 0 -3.527671 2.261446 2.279960 43 1 0 3.074637 -1.355150 3.209623 44 1 0 -2.674800 4.499365 -1.124219 45 1 0 5.104024 -0.969985 2.275515 46 1 0 3.073654 -0.085932 -1.403033 47 1 0 7.234555 -0.252412 1.285440 48 1 0 5.227020 0.633225 -2.413304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429020 0.000000 3 F 8.732540 4.675545 0.000000 4 O 4.610894 4.267326 6.289843 0.000000 5 N 5.067341 3.584761 6.182871 2.934159 0.000000 6 N 2.560373 5.324338 8.704597 3.118258 4.785601 7 N 5.929272 4.713065 6.530908 2.781491 1.348967 8 N 7.147337 4.915307 6.331680 4.781023 2.188708 9 N 9.349953 12.820842 15.763667 9.517917 11.034073 10 C 3.857820 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104542 6.358262 2.388551 3.834090 12 C 3.665470 2.949881 6.381480 2.403529 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905298 14 C 3.915877 4.121003 6.385382 2.803173 5.017308 15 C 1.749067 4.142577 7.824176 3.020898 4.294378 16 C 5.218506 1.352190 3.587912 3.733133 3.451371 17 C 6.245475 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242578 9.959077 4.387961 5.630749 19 C 6.522254 2.333582 2.342320 4.862854 4.493591 20 C 7.387964 4.108672 2.352906 4.131669 4.659337 21 C 5.947336 3.760087 6.057410 4.198787 1.342230 22 C 1.712244 5.992486 10.132493 5.132863 5.850348 23 C 7.481950 3.589845 1.337420 4.990098 4.985763 24 C 3.978311 7.617117 11.115701 5.177403 6.576513 25 C 7.068716 5.329454 6.576873 4.018813 2.086508 26 C 4.705983 8.707096 12.419511 6.546068 7.708875 27 C 4.969022 8.038232 11.052608 4.886099 6.641573 28 C 6.079707 9.978868 13.521091 7.463399 8.720294 29 C 6.287104 9.399042 12.272164 6.053605 7.789265 30 C 6.764803 10.295574 13.459753 7.256804 8.761222 31 C 8.190137 11.684624 14.718292 8.480225 9.995458 32 H 2.772005 2.352179 6.055206 3.300942 4.102426 33 H 3.282727 3.886760 7.436452 2.583467 2.072628 34 H 3.387943 2.295875 6.353739 3.350895 2.058493 35 H 4.374430 4.970763 6.948088 2.510093 5.175725 36 H 4.787453 3.943192 5.453874 3.084147 5.164525 37 H 3.825915 4.633447 7.067804 3.834425 5.931540 38 H 5.200587 4.596395 6.395971 0.976268 2.442347 39 H 6.451725 4.489805 4.497199 2.318144 3.865736 40 H 6.925028 2.571052 2.606559 5.835774 5.191508 41 H 8.343610 5.192482 2.594902 4.753175 5.460646 42 H 5.848580 3.374640 6.074854 4.870517 2.131697 43 H 2.448293 6.801321 11.091039 6.176861 6.673028 44 H 8.005520 6.333129 7.070936 4.614869 3.127565 45 H 4.438825 8.683297 12.657642 7.046667 7.962877 46 H 4.892589 7.414980 10.127134 3.951831 5.979509 47 H 6.782687 10.838700 14.515737 8.504365 9.630488 48 H 7.110079 9.875993 12.391708 6.205760 8.090137 6 7 8 9 10 6 N 0.000000 7 N 5.072786 0.000000 8 N 6.940201 2.254099 0.000000 9 N 7.604354 10.639837 12.636681 0.000000 10 C 3.217734 2.972539 4.483155 10.352294 0.000000 11 C 2.491190 4.450861 5.924997 10.035686 1.560337 12 C 3.555361 2.423311 3.604869 10.380141 1.545644 13 C 4.660355 3.414762 4.374863 11.797655 1.533371 14 C 3.017793 5.374520 7.003107 10.081450 2.547822 15 C 1.296632 4.883449 6.480949 8.863269 2.551359 16 C 5.511298 4.288402 4.629071 12.897870 2.575568 17 C 5.487197 3.711990 4.708121 12.192217 2.545282 18 C 1.375665 5.969204 7.734277 6.862216 4.425931 19 C 6.841572 5.211312 5.172845 14.195845 3.864705 20 C 6.822387 4.735159 5.242028 13.547020 3.840311 21 C 6.031487 2.196793 1.321494 12.226774 3.589344 22 C 2.312736 6.456870 7.925802 7.773997 4.803509 23 C 7.385289 5.374208 5.438728 14.469243 4.330207 24 C 2.450213 6.675011 8.575182 5.392867 5.530114 25 C 6.382032 1.323146 1.351902 11.680734 4.115546 26 C 3.739035 7.857644 9.650155 4.830780 6.820956 27 C 2.823190 6.465164 8.545137 4.833850 5.580619 28 C 4.872162 8.708562 10.569395 3.508802 7.915587 29 C 4.207666 7.471117 9.567351 3.511695 6.871253 30 C 5.065346 8.540641 10.536360 2.591367 7.943094 31 C 6.460390 9.668701 11.670200 1.162168 9.259450 32 H 3.327432 4.964962 6.078416 10.930335 2.143536 33 H 2.933233 2.723849 4.167106 9.396770 2.156988 34 H 4.027885 3.299636 3.917584 11.056582 2.192821 35 H 2.780323 5.274873 7.146453 9.288885 2.819909 36 H 4.054362 5.497425 6.953287 11.040927 2.762342 37 H 3.255343 6.380585 7.964591 10.132153 3.498196 38 H 3.765669 1.930764 4.058497 9.666352 1.931964 39 H 5.256047 3.571032 4.960658 11.487495 2.702495 40 H 7.574479 6.041674 5.717784 15.035858 4.728090 41 H 7.565548 5.319018 5.839013 13.959549 4.710706 42 H 6.380440 3.225884 2.149958 12.836715 3.995464 43 H 3.356149 7.313544 8.666726 7.746663 5.822785 44 H 7.088913 2.102278 2.147719 11.841789 4.951012 45 H 4.102512 8.277209 9.913707 5.632716 7.117897 46 H 2.438705 5.715662 7.875836 5.656007 4.791424 47 H 5.840026 9.661634 11.448198 3.487801 8.898005 48 H 4.837743 7.602603 9.758226 3.493153 7.195268 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522310 2.527556 0.000000 14 C 1.529497 3.898468 3.074134 0.000000 15 C 1.504035 2.895960 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394543 3.839256 4.483234 17 C 3.559973 3.641991 1.396117 3.617959 4.908804 18 C 3.670325 4.422037 5.896724 4.272909 2.218035 19 C 4.437995 4.399612 2.449868 4.856649 5.819667 20 C 4.734103 4.806555 2.440365 4.676214 6.160448 21 C 4.890742 2.532265 3.596661 6.104879 5.421442 22 C 3.911260 4.560580 6.181610 4.754336 2.436683 23 C 5.066587 5.087673 2.796963 5.185886 6.520402 24 C 4.932975 5.536284 7.029425 5.321542 3.579921 25 C 5.633359 3.472238 4.210601 6.555711 6.139630 26 C 6.163796 6.680057 8.326390 6.593968 4.726975 27 C 5.207237 5.773442 7.034708 5.363778 4.112839 28 C 7.352837 7.802201 9.426201 7.666532 5.972774 29 C 6.568497 7.038834 8.302581 6.633444 5.497893 30 C 7.532609 7.964448 9.421626 7.689374 6.300909 31 C 8.906689 9.284931 10.719480 8.994741 7.711610 32 H 1.094934 2.821457 2.624948 2.153531 2.108753 33 H 2.799007 1.093227 3.462237 4.138169 2.571653 34 H 2.758717 1.090160 2.832787 4.230012 3.102872 35 H 2.161141 4.167660 3.546127 1.090867 2.735198 36 H 2.170873 4.236716 2.702659 1.093063 3.439532 37 H 2.163939 4.698976 4.014407 1.093096 2.718687 38 H 3.217230 2.403591 2.737855 3.769072 3.739957 39 H 3.742952 3.874244 2.127765 3.615123 4.931724 40 H 5.151446 5.082649 3.426008 5.639118 6.461141 41 H 5.616616 5.716585 3.426120 5.377876 7.018629 42 H 5.077138 2.872911 3.899652 6.379144 5.602048 43 H 4.946339 5.438190 7.182979 5.796187 3.496994 44 H 6.482404 4.455074 5.010492 7.271748 6.979126 45 H 6.352351 6.865271 8.598271 6.900669 4.858526 46 H 4.548558 5.164713 6.182655 4.602101 3.699440 47 H 8.294705 8.709939 10.413192 8.642028 6.871815 48 H 7.030917 7.466350 8.549195 6.963478 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629997 6.807181 0.000000 19 C 1.384363 2.782145 7.988785 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714441 4.289747 6.801721 4.473765 4.969044 22 C 6.646059 7.284094 1.372708 7.997417 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901081 7.784277 1.469617 9.252398 9.152960 25 C 4.857984 4.332352 7.233953 5.526197 5.056881 26 C 9.115662 9.143701 2.510216 10.480811 10.508669 27 C 8.093056 7.557328 2.478433 9.395448 8.929854 28 C 10.307741 10.134309 3.778591 11.665627 11.512533 29 C 9.412014 8.723531 3.757901 10.697273 10.085677 30 C 10.446906 9.952362 4.270877 11.770306 11.326914 31 C 11.791050 11.168578 5.700055 13.099974 12.533399 32 H 2.737660 3.837111 4.307424 3.962270 4.801891 33 H 4.133946 4.488785 3.596626 5.466075 5.744833 34 H 2.891814 4.132058 4.747535 4.171614 5.127124 35 H 4.570481 3.837357 4.077922 5.591403 4.993602 36 H 3.384779 2.985134 5.339003 4.164549 3.833088 37 H 4.554604 4.616775 4.296734 5.514040 5.563911 38 H 4.020757 2.915577 4.908675 5.078328 4.234399 39 H 3.349589 1.084259 6.596232 3.866306 2.150506 40 H 2.152655 3.865446 8.640535 1.083350 3.409542 41 H 3.840761 2.165719 8.911893 3.398744 1.084071 42 H 3.636463 4.776078 7.073077 4.322438 5.333946 43 H 7.563841 8.323454 2.218187 8.904276 9.574160 44 H 5.746592 4.884028 7.942147 6.309443 5.514161 45 H 9.242903 9.538831 2.743590 10.610024 10.877457 46 H 7.324382 6.592439 2.662021 8.582368 7.954142 47 H 11.242278 11.166726 4.655877 12.608747 12.543523 48 H 9.749138 8.803112 4.626057 10.979838 10.132390 21 22 23 24 25 21 C 0.000000 22 C 6.856607 0.000000 23 C 5.027928 8.836932 0.000000 24 C 7.787364 2.539047 9.789185 0.000000 25 C 2.085868 7.650960 5.590526 7.917851 0.000000 26 C 8.848064 3.031419 11.092072 1.401956 9.051504 27 C 7.923574 3.772246 9.741357 1.401714 7.696954 28 C 9.877282 4.413749 12.193211 2.423510 9.865987 29 C 9.055589 4.954798 10.973651 2.423491 8.635059 30 C 9.976472 5.219105 12.145575 2.801503 9.681201 31 C 11.199234 6.624801 13.414717 4.230702 10.752581 32 H 4.928909 4.214641 4.827459 5.685283 6.023755 33 H 3.209965 3.808731 6.128322 4.610642 3.867729 34 H 2.647307 4.569323 5.117014 6.005584 4.132810 35 H 6.379170 4.855171 5.742109 4.875794 6.502390 36 H 6.126894 5.779573 4.328581 6.383525 6.555511 37 H 6.988801 4.638182 5.938283 5.353313 7.576504 38 H 3.680185 5.649365 5.132899 5.589713 3.148863 39 H 4.686704 7.264711 3.374555 7.403914 4.290620 40 H 4.977144 8.498058 2.161358 9.968081 6.266657 41 H 5.762198 9.422133 2.143135 9.827706 5.533413 42 H 1.081279 6.921025 5.115374 8.175704 3.145668 43 H 7.592571 1.080552 9.807614 2.948251 8.455354 44 H 3.131122 8.473475 6.180161 8.484983 1.081269 45 H 9.019510 2.736431 11.338945 2.163181 9.450057 46 H 7.300030 4.031004 8.831034 2.144392 6.966460 47 H 10.741907 5.077025 13.186272 3.407542 10.790442 48 H 9.367739 5.896309 11.124334 3.407547 8.717522 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807105 6.131721 8.072743 7.510004 8.386004 33 H 5.703796 4.896813 6.796875 6.133143 6.987099 34 H 7.040944 6.451360 8.255408 7.757272 8.577405 35 H 6.207858 4.664907 7.145792 5.849103 6.997484 36 H 7.674464 6.347013 8.729957 7.584163 8.696146 37 H 6.505784 5.547778 7.602124 6.796694 7.734593 38 H 6.919725 5.225741 7.767012 6.298195 7.501564 39 H 8.792645 6.997608 9.675240 8.071272 9.359614 40 H 11.137680 10.219847 12.371575 11.549116 12.566155 41 H 11.208175 9.474965 12.139394 10.552942 11.846587 42 H 9.168317 8.474580 10.278975 9.663473 10.509708 43 H 2.925931 4.318183 4.261150 5.319273 5.301285 44 H 9.617357 8.113430 10.319525 8.928693 10.007997 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871878 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302481 3.269918 0.000000 34 H 9.937590 2.607888 1.781051 0.000000 35 H 8.238955 3.058901 4.231621 4.727256 0.000000 36 H 9.973960 2.502295 4.707784 4.531774 1.776983 37 H 9.043448 2.480500 4.849411 4.872996 1.774874 38 H 8.666297 4.031617 2.576000 3.457050 3.462728 39 H 10.507101 4.290944 4.522608 4.588531 3.514744 40 H 13.922598 4.492899 6.144048 4.650466 6.467543 41 H 12.990136 5.778975 6.599614 6.129387 5.550867 42 H 11.779398 4.885492 3.598452 2.547989 6.810842 43 H 6.636511 5.149126 4.649642 5.350336 5.912324 44 H 10.981443 6.956384 4.760066 5.184858 7.099872 45 H 4.581505 6.841120 5.911968 7.062808 6.674330 46 H 4.600254 5.557912 4.405680 5.942667 3.805802 47 H 2.671529 8.953387 7.688198 9.097341 8.165969 48 H 2.673887 8.037979 6.623019 8.282039 6.066591 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969673 4.804738 0.000000 39 H 3.118175 4.670088 2.432358 0.000000 40 H 4.977646 6.169030 6.054524 4.949560 0.000000 41 H 4.493125 6.262733 4.787556 2.503785 4.296846 42 H 6.390157 7.160939 4.508424 5.347948 4.604152 43 H 6.817050 5.601258 6.642730 8.325667 9.336500 44 H 7.238828 8.323604 3.674286 4.678566 7.084061 45 H 7.987604 6.718173 7.449226 9.299776 11.177806 46 H 5.511999 4.933257 4.312637 5.976710 9.459293 47 H 9.717391 8.516774 8.798554 10.733988 13.276852 48 H 7.828224 7.209836 6.383635 8.044731 11.889714 41 42 43 44 45 41 H 0.000000 42 H 6.216128 0.000000 43 H 10.467255 7.585151 0.000000 44 H 5.802071 4.162224 9.279739 0.000000 45 H 11.648124 9.216742 2.267008 10.098618 0.000000 46 H 8.453414 7.915309 4.784089 7.358492 4.293678 47 H 13.191755 11.096578 4.714173 11.250829 2.456485 48 H 10.495475 10.065905 6.340639 8.890869 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740901108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2116. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3450 3154. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 818 240. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000213 -0.000000983 -0.000000499 2 9 0.000000121 -0.000000899 -0.000000244 3 9 0.000000035 0.000000123 -0.000000287 4 8 -0.000000040 0.000000449 0.000000232 5 7 -0.000000139 -0.000000266 0.000000907 6 7 0.000000051 -0.000000084 -0.000000428 7 7 -0.000000226 -0.000000044 0.000001109 8 7 -0.000000402 -0.000000669 0.000001625 9 7 -0.000000091 0.000001121 0.000000255 10 6 -0.000000100 0.000000023 -0.000000087 11 6 0.000000132 -0.000000275 -0.000000659 12 6 -0.000000023 -0.000000530 0.000000390 13 6 0.000000048 -0.000000020 0.000000107 14 6 0.000000088 0.000000425 -0.000000844 15 6 0.000000042 -0.000000178 -0.000000558 16 6 0.000000110 -0.000000333 -0.000000501 17 6 0.000000019 0.000000454 0.000000040 18 6 0.000000226 -0.000000209 -0.000000360 19 6 -0.000000018 -0.000000401 -0.000000380 20 6 0.000000049 0.000000537 -0.000000119 21 6 -0.000000174 -0.000000621 0.000001058 22 6 -0.000000018 -0.000000742 -0.000000551 23 6 0.000000003 0.000000031 0.000000036 24 6 -0.000000017 0.000000023 -0.000000306 25 6 0.000000009 0.000000040 0.000001467 26 6 -0.000000070 -0.000000166 -0.000000276 27 6 0.000000017 0.000000474 0.000000046 28 6 0.000000092 0.000000133 -0.000000229 29 6 -0.000000083 0.000000842 0.000000028 30 6 -0.000000090 0.000000589 0.000000068 31 6 0.000000025 0.000000920 0.000000161 32 1 0.000000116 -0.000000520 -0.000000695 33 1 -0.000000049 -0.000000472 0.000000411 34 1 0.000000028 -0.000000797 0.000000218 35 1 0.000000080 0.000000610 -0.000000760 36 1 0.000000131 0.000000405 -0.000000962 37 1 0.000000215 0.000000184 -0.000001298 38 1 -0.000000117 0.000000411 0.000000520 39 1 -0.000000070 0.000000806 0.000000061 40 1 0.000000123 -0.000000709 -0.000000418 41 1 -0.000000040 0.000000883 -0.000000022 42 1 -0.000000038 -0.000001087 0.000000879 43 1 0.000000113 -0.000001070 -0.000000520 44 1 -0.000000315 0.000000314 0.000001774 45 1 0.000000100 -0.000000572 -0.000000393 46 1 -0.000000030 0.000000719 -0.000000046 47 1 0.000000031 -0.000000079 -0.000000167 48 1 -0.000000070 0.000001208 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001774 RMS 0.000000512 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 0.000000041 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -2.27D-12 DEPred=-9.89D-12 R= 2.30D-01 Trust test= 2.30D-01 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.91008774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 -0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 0.00000 0.00000 0.00000 0.00000 1.94474 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 -0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05250 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 -0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 -0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92267 0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 -0.00000 0.00000 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2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D2 3.12694 -0.00000 0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D4 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D5 -2.79238 -0.00000 0.00000 -0.00000 -0.00000 -2.79238 D6 -0.71241 0.00000 0.00000 -0.00000 -0.00000 -0.71241 D7 1.41114 0.00000 0.00000 -0.00000 -0.00000 1.41114 D8 3.10118 0.00000 0.00000 -0.00001 -0.00001 3.10117 D9 0.00207 0.00000 0.00000 0.00000 0.00000 0.00208 D10 -0.99655 -0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 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 0.000032 0.000004 NO Predicted change in Energy=-1.019468D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726690 2.571944 2 9 0 -3.562990 -1.071733 1.753726 3 9 0 -7.004176 -1.083845 -1.411526 4 8 0 -0.860874 0.258451 -1.269392 5 7 0 -2.103465 2.031835 0.710600 6 7 0 1.541900 -1.033023 0.241347 7 7 0 -1.798980 2.729512 -0.403064 8 7 0 -3.482933 3.731103 0.711425 9 7 0 8.620924 0.986163 -1.665615 10 6 0 -1.547674 -0.221117 -0.144928 11 6 0 -0.889163 -1.576752 0.259138 12 6 0 -1.407289 0.798726 1.007993 13 6 0 -3.027263 -0.455952 -0.471874 14 6 0 -0.801473 -2.524453 -0.938164 15 6 0 0.471845 -1.400746 0.874605 16 6 0 -3.961824 -0.867184 0.477987 17 6 0 -3.505977 -0.269872 -1.770084 18 6 0 2.641018 -0.979567 1.066900 19 6 0 -5.299322 -1.084678 0.194690 20 6 0 -4.839750 -0.476109 -2.105847 21 6 0 -3.110452 2.639861 1.357023 22 6 0 2.392182 -1.322847 2.372491 23 6 0 -5.716747 -0.880308 -1.111877 24 6 0 3.933582 -0.568408 0.501216 25 6 0 -2.655887 3.736682 -0.357969 26 6 0 5.117460 -0.612714 1.250850 27 6 0 3.990435 -0.117250 -0.824690 28 6 0 6.322815 -0.213601 0.698906 29 6 0 5.191555 0.283479 -1.386932 30 6 0 6.367433 0.238909 -0.627070 31 6 0 7.609997 0.650972 -1.200527 32 1 0 -1.538705 -2.019636 1.021260 33 1 0 -0.345908 1.022485 1.144183 34 1 0 -1.815383 0.405588 1.939308 35 1 0 -0.137763 -2.106966 -1.696572 36 1 0 -1.789389 -2.680570 -1.379114 37 1 0 -0.406945 -3.493534 -0.621795 38 1 0 -1.036875 1.216821 -1.329792 39 1 0 -2.794829 0.038121 -2.528389 40 1 0 -5.988626 -1.401970 0.967887 41 1 0 -5.200497 -0.328862 -3.117474 42 1 0 -3.527729 2.261408 2.279963 43 1 0 3.074640 -1.355107 3.209630 44 1 0 -2.674852 4.499373 -1.124185 45 1 0 5.104030 -0.969956 2.275522 46 1 0 3.073671 -0.085965 -1.403047 47 1 0 7.234566 -0.252418 1.285435 48 1 0 5.227043 0.633159 -2.413329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429024 0.000000 3 F 8.732542 4.675546 0.000000 4 O 4.610880 4.267325 6.289843 0.000000 5 N 5.067324 3.584753 6.182868 2.934159 0.000000 6 N 2.560374 5.324349 8.704597 3.118263 4.785629 7 N 5.929254 4.713060 6.530907 2.781494 1.348967 8 N 7.147323 4.915285 6.331651 4.781018 2.188708 9 N 9.349954 12.820865 15.763669 9.517933 11.034144 10 C 3.857811 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358259 2.388550 3.834090 12 C 3.665454 2.949879 6.381481 2.403527 1.446949 13 C 5.007364 2.370545 4.134372 2.416537 2.905294 14 C 3.915887 4.121000 6.385370 2.803177 5.017307 15 C 1.749068 4.142584 7.824175 3.020893 4.294383 16 C 5.218507 1.352190 3.587912 3.733132 3.451365 17 C 6.245470 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242591 9.959078 4.387960 5.630773 19 C 6.522257 2.333582 2.342320 4.862854 4.493586 20 C 7.387961 4.108671 2.352906 4.131669 4.659336 21 C 5.947322 3.760066 6.057388 4.198782 1.342230 22 C 1.712244 5.992496 10.132495 5.132853 5.850351 23 C 7.481951 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617133 11.115702 5.177408 6.576553 25 C 7.068700 5.329441 6.576860 4.018812 2.086508 26 C 4.705983 8.707112 12.419512 6.546069 7.708908 27 C 4.969022 8.038252 11.052608 4.886113 6.641633 28 C 6.079707 9.978887 13.521093 7.463405 8.720339 29 C 6.287104 9.399063 12.272165 6.053622 7.789333 30 C 6.764803 10.295595 13.459755 7.256817 8.761282 31 C 8.190138 11.684646 14.718294 8.480240 9.995525 32 H 2.772008 2.352182 6.055208 3.300943 4.102424 33 H 3.282710 3.886761 7.436452 2.583463 2.072628 34 H 3.387928 2.295877 6.353745 3.350894 2.058493 35 H 4.374440 4.970759 6.948069 2.510094 5.175725 36 H 4.787460 3.943184 5.453860 3.084157 5.164524 37 H 3.825931 4.633448 7.067796 3.834426 5.931539 38 H 5.200572 4.596392 6.395970 0.976267 2.442348 39 H 6.451718 4.489805 4.497199 2.318146 3.865738 40 H 6.925033 2.571051 2.606560 5.835773 5.191502 41 H 8.343607 5.192482 2.594902 4.753175 5.460645 42 H 5.848567 3.374610 6.074825 4.870509 2.131696 43 H 2.448292 6.801330 11.091042 6.176850 6.673028 44 H 8.005504 6.333117 7.070922 4.614869 3.127565 45 H 4.438825 8.683310 12.657644 7.046664 7.962896 46 H 4.892590 7.415000 10.127134 3.951852 5.979575 47 H 6.782687 10.838718 14.515738 8.504368 9.630528 48 H 7.110080 9.876016 12.391709 6.205782 8.090215 6 7 8 9 10 6 N 0.000000 7 N 5.072812 0.000000 8 N 6.940232 2.254099 0.000000 9 N 7.604354 10.639911 12.636786 0.000000 10 C 3.217743 2.972541 4.483147 10.352314 0.000000 11 C 2.491190 4.450863 5.924991 10.035684 1.560337 12 C 3.555386 2.423311 3.604869 10.380191 1.545644 13 C 4.660359 3.414761 4.374843 11.797668 1.533370 14 C 3.017782 5.374524 7.003096 10.081428 2.547822 15 C 1.296631 4.883453 6.480954 8.863269 2.551358 16 C 5.511305 4.288399 4.629046 12.897886 2.575567 17 C 5.487196 3.711992 4.708101 12.192222 2.545281 18 C 1.375665 5.969224 7.734309 6.862216 4.425937 19 C 6.841576 5.211309 5.172816 14.195857 3.864704 20 C 6.822384 4.735161 5.242003 13.547021 3.840310 21 C 6.031517 2.196793 1.321494 12.226865 3.589335 22 C 2.312736 6.456869 7.925813 7.773998 4.803506 23 C 7.385289 5.374208 5.438700 14.469248 4.330206 24 C 2.450213 6.675049 8.575236 5.392867 5.530125 25 C 6.382060 1.323146 1.351902 11.680829 4.115543 26 C 3.739035 7.857675 9.650206 4.830780 6.820965 27 C 2.823189 6.465226 8.545214 4.833850 5.580637 28 C 4.872162 8.708605 10.569462 3.508803 7.915599 29 C 4.207666 7.471188 9.567442 3.511695 6.871274 30 C 5.065346 8.540702 10.536446 2.591367 7.943111 31 C 6.460390 9.668771 11.670297 1.162168 9.259469 32 H 3.327431 4.964962 6.078406 10.930333 2.143536 33 H 2.933266 2.723845 4.167111 9.396827 2.156988 34 H 4.027906 3.299636 3.917584 11.056629 2.192823 35 H 2.780315 5.274876 7.146443 9.288864 2.819907 36 H 4.054354 5.497431 6.953271 11.040907 2.762344 37 H 3.255322 6.380588 7.964581 10.132110 3.498197 38 H 3.765682 1.930767 4.058494 9.666388 1.931964 39 H 5.256045 3.571037 4.960644 11.487497 2.702495 40 H 7.574484 6.041670 5.717753 15.035872 4.728089 41 H 7.565543 5.319021 5.838990 13.959544 4.710706 42 H 6.380468 3.225883 2.149958 12.836806 3.995452 43 H 3.356148 7.313539 8.666736 7.746666 5.822782 44 H 7.088941 2.102278 2.147719 11.841890 4.951010 45 H 4.102513 8.277224 9.913742 5.632717 7.117901 46 H 2.438704 5.715734 7.875916 5.656007 4.791447 47 H 5.840026 9.661672 11.448262 3.487802 8.898015 48 H 4.837742 7.602689 9.758331 3.493153 7.195292 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074128 0.000000 15 C 1.504035 2.895965 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839250 4.483237 17 C 3.559971 3.641992 1.396117 3.617951 4.908800 18 C 3.670325 4.422056 5.896728 4.272903 2.218035 19 C 4.437994 4.399613 2.449868 4.856640 5.819669 20 C 4.734100 4.806557 2.440365 4.676203 6.160445 21 C 4.890736 2.532265 3.596643 6.104868 5.421447 22 C 3.911260 4.560582 6.181610 4.754338 2.436683 23 C 5.066585 5.087674 2.796963 5.185876 6.520401 24 C 4.932974 5.536315 7.029432 5.321530 3.579920 25 C 5.633357 3.472238 4.210591 6.555707 6.139634 26 C 6.163796 6.680081 8.326396 6.593959 4.726975 27 C 5.207236 5.773487 7.034720 5.363757 4.112838 28 C 7.352837 7.802233 9.426209 7.666520 5.972774 29 C 6.568496 7.038884 8.302594 6.633420 5.497893 30 C 7.532608 7.964492 9.421637 7.689355 6.300909 31 C 8.906688 9.284979 10.719492 8.994720 7.711610 32 H 1.094934 2.821456 2.624950 2.153531 2.108754 33 H 2.799011 1.093227 3.462237 4.138174 2.571661 34 H 2.758719 1.090160 2.832791 4.230013 3.102878 35 H 2.161141 4.167662 3.546117 1.090867 2.735200 36 H 2.170873 4.236718 2.702654 1.093063 3.439531 37 H 2.163939 4.698978 4.014405 1.093096 2.718685 38 H 3.217230 2.403591 2.737853 3.769075 3.739955 39 H 3.742951 3.874246 2.127766 3.615116 4.931720 40 H 5.151446 5.082649 3.426008 5.639109 6.461144 41 H 5.616613 5.716586 3.426120 5.377865 7.018625 42 H 5.077128 2.872910 3.899630 6.379128 5.602052 43 H 4.946339 5.438188 7.182978 5.796190 3.496994 44 H 6.482404 4.455074 5.010484 7.271746 6.979130 45 H 6.352352 6.865285 8.598274 6.900667 4.858527 46 H 4.548556 5.164765 6.182667 4.602074 3.699439 47 H 8.294705 8.709967 10.413198 8.642018 6.871815 48 H 7.030915 7.466406 8.549210 6.963450 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630005 6.807179 0.000000 19 C 1.384363 2.782145 7.988792 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714419 4.289731 6.801752 4.473741 4.969025 22 C 6.646063 7.284089 1.372708 7.997423 8.548292 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901091 7.784277 1.469617 9.252406 9.152958 25 C 4.857970 4.332343 7.233979 5.526182 5.056871 26 C 9.115671 9.143700 2.510216 10.480819 10.508667 27 C 8.093070 7.557331 2.478433 9.395458 8.929854 28 C 10.307753 10.134310 3.778591 11.665636 11.512532 29 C 9.412029 8.723535 3.757900 10.697284 10.085677 30 C 10.446920 9.952365 4.270877 11.770316 11.326914 31 C 11.791066 11.168582 5.700056 13.099985 12.533399 32 H 2.737663 3.837113 4.307424 3.962273 4.801893 33 H 4.133947 4.488784 3.596652 5.466076 5.744832 34 H 2.891819 4.132063 4.747553 4.171620 5.127130 35 H 4.570471 3.837341 4.077919 5.591390 4.993584 36 H 3.384769 2.985129 5.338998 4.164536 3.833078 37 H 4.554602 4.616770 4.296720 5.514036 5.563903 38 H 4.020755 2.915576 4.908681 5.078327 4.234398 39 H 3.349589 1.084259 6.596227 3.866306 2.150505 40 H 2.152655 3.865446 8.640542 1.083350 3.409542 41 H 3.840760 2.165719 8.911889 3.398744 1.084071 42 H 3.636433 4.776058 7.073109 4.322406 5.333922 43 H 7.563846 8.323449 2.218187 8.904281 9.574158 44 H 5.746580 4.884020 7.942172 6.309429 5.514151 45 H 9.242911 9.538829 2.743591 10.610031 10.877455 46 H 7.324396 6.592444 2.662020 8.582378 7.954142 47 H 11.242289 11.166726 4.655877 12.608756 12.543521 48 H 9.749154 8.803117 4.626057 10.979849 10.132391 21 22 23 24 25 21 C 0.000000 22 C 6.856618 0.000000 23 C 5.027905 8.836933 0.000000 24 C 7.787414 2.539047 9.789188 0.000000 25 C 2.085868 7.650964 5.590513 7.917898 0.000000 26 C 8.848110 3.031419 11.092075 1.401956 9.051545 27 C 7.923643 3.772246 9.741360 1.401714 7.697026 28 C 9.877342 4.413750 12.193215 2.423510 9.866043 29 C 9.055669 4.954799 10.973655 2.423491 8.635144 30 C 9.976548 5.219106 12.145579 2.801503 9.681278 31 C 11.199320 6.624802 13.414722 4.230702 10.752668 32 H 4.928899 4.214642 4.827461 5.685282 6.023750 33 H 3.209970 3.808734 6.128323 4.610682 3.867729 34 H 2.647307 4.569326 5.117020 6.005613 4.132810 35 H 6.379161 4.855176 5.742092 4.875785 6.502386 36 H 6.126878 5.779574 4.328568 6.383515 6.555507 37 H 6.988792 4.638183 5.938277 5.353288 7.576501 38 H 3.680182 5.649358 5.132898 5.589730 3.148863 39 H 4.686694 7.264704 3.374555 7.403911 4.290616 40 H 4.977119 8.498065 2.161357 9.968090 6.266641 41 H 5.762181 9.422128 2.143135 9.827701 5.533403 42 H 1.081279 6.921039 5.115345 8.175754 3.145668 43 H 7.592581 1.080552 9.807616 2.948251 8.455355 44 H 3.131122 8.473477 6.180149 8.485030 1.081269 45 H 9.019542 2.736431 11.338947 2.163181 9.450081 46 H 7.300103 4.031004 8.831037 2.144392 6.966538 47 H 10.741965 5.077026 13.186275 3.407542 10.790494 48 H 9.367830 5.896310 11.124338 3.407547 8.717623 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717378 3.719227 2.451973 2.453296 1.429200 32 H 6.807104 6.131719 8.072742 7.510001 8.386002 33 H 5.703827 4.896869 6.796914 6.133202 6.987151 34 H 7.040968 6.451400 8.255438 7.757317 8.577445 35 H 6.207854 4.664886 7.145783 5.849079 6.997467 36 H 7.674457 6.346995 8.729946 7.584143 8.696130 37 H 6.505764 5.547739 7.602097 6.796651 7.734556 38 H 6.919737 5.225774 7.767030 6.298232 7.501594 39 H 8.792642 6.997609 9.675238 8.071273 9.359614 40 H 11.137689 10.219857 12.371586 11.549128 12.566168 41 H 11.208170 9.474960 12.139389 10.552937 11.846582 42 H 9.168366 8.474648 10.279037 9.663551 10.509785 43 H 2.925932 4.318184 4.261152 5.319274 5.301287 44 H 9.617399 8.113504 10.319583 8.928782 10.008077 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302536 3.269920 0.000000 34 H 9.937634 2.607887 1.781051 0.000000 35 H 8.238935 3.058901 4.231628 4.727257 0.000000 36 H 9.973942 2.502293 4.707789 4.531774 1.776983 37 H 9.043407 2.480501 4.849416 4.872998 1.774873 38 H 8.666331 4.031618 2.575996 3.457050 3.462729 39 H 10.507102 4.290946 4.522607 4.588536 3.514728 40 H 13.922612 4.492901 6.144048 4.650471 6.467531 41 H 12.990131 5.778976 6.599613 6.129393 5.550847 42 H 11.779484 4.885477 3.598459 2.547987 6.810828 43 H 6.636513 5.149127 4.649641 5.350336 5.912329 44 H 10.981536 6.956381 4.760066 5.184858 7.099870 45 H 4.581505 6.841120 5.911985 7.062821 6.674332 46 H 4.600254 5.557910 4.405742 5.942712 3.805773 47 H 2.671529 8.953386 7.688232 9.097368 8.165963 48 H 2.673887 8.037977 6.623085 8.282090 6.066561 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969681 4.804739 0.000000 39 H 3.118175 4.670083 2.432359 0.000000 40 H 4.977632 6.169027 6.054522 4.949560 0.000000 41 H 4.493115 6.262724 4.787556 2.503785 4.296846 42 H 6.390133 7.160925 4.508419 5.347933 4.604117 43 H 6.817052 5.601261 6.642720 8.325660 9.336508 44 H 7.238826 8.323602 3.674287 4.678563 7.084046 45 H 7.987602 6.718165 7.449228 9.299771 11.177815 46 H 5.511978 4.933211 4.312680 5.976712 9.459304 47 H 9.717382 8.516751 8.798569 10.733985 13.276864 48 H 7.828200 7.209786 6.383681 8.044734 11.889727 41 42 43 44 45 41 H 0.000000 42 H 6.216106 0.000000 43 H 10.467250 7.585165 0.000000 44 H 5.802062 4.162224 9.279739 0.000000 45 H 11.648119 9.216778 2.267008 10.098642 0.000000 46 H 8.453409 7.915377 4.784090 7.358574 4.293677 47 H 13.191749 11.096639 4.714174 11.250882 2.456485 48 H 10.495471 10.065993 6.340640 8.890976 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757734 0.0628112 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1736068437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3545. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1634 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3545. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3153 597. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000051 -0.000000884 -0.000000765 2 9 0.000000048 -0.000000858 -0.000000398 3 9 0.000000028 0.000000126 -0.000000236 4 8 -0.000000037 0.000000412 0.000000069 5 7 -0.000000103 -0.000000541 0.000000793 6 7 0.000000073 0.000000083 -0.000000331 7 7 -0.000000086 0.000000154 0.000001133 8 7 0.000000012 -0.000000264 0.000001436 9 7 -0.000000088 0.000001150 0.000000293 10 6 0.000000111 -0.000000105 0.000000044 11 6 0.000000048 -0.000000028 -0.000000439 12 6 -0.000000050 -0.000000409 0.000000339 13 6 -0.000000035 0.000000016 -0.000000276 14 6 0.000000168 0.000000181 -0.000000982 15 6 0.000000145 -0.000000458 -0.000000443 16 6 -0.000000006 -0.000000508 0.000000060 17 6 -0.000000053 0.000000479 -0.000000052 18 6 -0.000000099 -0.000000300 -0.000000403 19 6 0.000000153 -0.000000373 -0.000000190 20 6 -0.000000078 0.000000495 -0.000000012 21 6 -0.000000103 -0.000000798 0.000001117 22 6 0.000000245 -0.000000806 -0.000000457 23 6 0.000000054 0.000000141 -0.000000447 24 6 0.000000088 0.000000049 -0.000000178 25 6 -0.000000520 -0.000000110 0.000001511 26 6 0.000000173 -0.000000199 -0.000000278 27 6 -0.000000040 0.000000617 -0.000000192 28 6 -0.000000056 0.000000072 -0.000000070 29 6 0.000000004 0.000000812 0.000000103 30 6 0.000000033 0.000000628 -0.000000023 31 6 -0.000000167 0.000000870 0.000000173 32 1 0.000000138 -0.000000443 -0.000000719 33 1 -0.000000043 -0.000000449 0.000000458 34 1 -0.000000023 -0.000000906 0.000000223 35 1 0.000000099 0.000000660 -0.000000763 36 1 0.000000126 0.000000430 -0.000000946 37 1 0.000000161 0.000000236 -0.000001275 38 1 -0.000000078 0.000000471 0.000000524 39 1 -0.000000027 0.000000786 0.000000135 40 1 0.000000060 -0.000000736 -0.000000382 41 1 -0.000000036 0.000000879 0.000000015 42 1 -0.000000162 -0.000001069 0.000001030 43 1 0.000000139 -0.000001025 -0.000000535 44 1 -0.000000257 0.000000227 0.000001818 45 1 0.000000073 -0.000000574 -0.000000436 46 1 -0.000000016 0.000000699 -0.000000042 47 1 0.000000028 -0.000000062 -0.000000182 48 1 -0.000000096 0.000001232 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001818 RMS 0.000000513 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 0.000000043 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= 1.86D-11 DEPred=-1.02D-11 R=-1.83D+00 Trust test=-1.83D+00 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-3.22859925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390894D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 -0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 0.00000 0.00000 -0.00000 -0.00000 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D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 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 0.000032 0.000004 NO Predicted change in Energy=-1.041546D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740238 -1.726735 2.571934 2 9 0 -3.562984 -1.071726 1.753732 3 9 0 -7.004193 -1.083821 -1.411494 4 8 0 -0.860877 0.258420 -1.269411 5 7 0 -2.103435 2.031830 0.710577 6 7 0 1.541892 -1.033034 0.241346 7 7 0 -1.798952 2.729493 -0.403096 8 7 0 -3.482867 3.731127 0.711411 9 7 0 8.620900 0.986239 -1.665584 10 6 0 -1.547673 -0.221134 -0.144940 11 6 0 -0.889170 -1.576771 0.259133 12 6 0 -1.407273 0.798715 1.007974 13 6 0 -3.027267 -0.455960 -0.471874 14 6 0 -0.801486 -2.524480 -0.938164 15 6 0 0.471839 -1.400770 0.874599 16 6 0 -3.961824 -0.867180 0.477996 17 6 0 -3.505989 -0.269882 -1.770081 18 6 0 2.641010 -0.979583 1.066898 19 6 0 -5.299326 -1.084662 0.194710 20 6 0 -4.839765 -0.476108 -2.105834 21 6 0 -3.110399 2.639882 1.357012 22 6 0 2.392177 -1.322883 2.372484 23 6 0 -5.716759 -0.880294 -1.111855 24 6 0 3.933571 -0.568408 0.501219 25 6 0 -2.655839 3.736680 -0.357997 26 6 0 5.117450 -0.612720 1.250852 27 6 0 3.990419 -0.117225 -0.824679 28 6 0 6.322801 -0.213587 0.698915 29 6 0 5.191536 0.283523 -1.386914 30 6 0 6.367416 0.238947 -0.627053 31 6 0 7.609975 0.651031 -1.200503 32 1 0 -1.538714 -2.019647 1.021258 33 1 0 -0.345889 1.022462 1.144161 34 1 0 -1.815369 0.405586 1.939293 35 1 0 -0.137770 -2.107001 -1.696572 36 1 0 -1.789402 -2.680588 -1.379116 37 1 0 -0.406968 -3.493562 -0.621790 38 1 0 -1.036868 1.216792 -1.329816 39 1 0 -2.794842 0.038102 -2.528392 40 1 0 -5.988628 -1.401945 0.967912 41 1 0 -5.200519 -0.328861 -3.117459 42 1 0 -3.527670 2.261446 2.279961 43 1 0 3.074636 -1.355151 3.209623 44 1 0 -2.674800 4.499365 -1.124219 45 1 0 5.104023 -0.969981 2.275516 46 1 0 3.073655 -0.085935 -1.403034 47 1 0 7.234554 -0.252408 1.285442 48 1 0 5.227021 0.633221 -2.413305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429019 0.000000 3 F 8.732539 4.675545 0.000000 4 O 4.610894 4.267326 6.289843 0.000000 5 N 5.067340 3.584762 6.182871 2.934159 0.000000 6 N 2.560373 5.324337 8.704598 3.118259 4.785601 7 N 5.929271 4.713065 6.530908 2.781491 1.348967 8 N 7.147336 4.915308 6.331681 4.781023 2.188708 9 N 9.349953 12.820841 15.763668 9.517918 11.034073 10 C 3.857820 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358262 2.388551 3.834090 12 C 3.665470 2.949881 6.381480 2.403529 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905298 14 C 3.915877 4.121004 6.385382 2.803173 5.017308 15 C 1.749067 4.142576 7.824176 3.020898 4.294378 16 C 5.218505 1.352190 3.587912 3.733133 3.451371 17 C 6.245474 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242577 9.959077 4.387961 5.630749 19 C 6.522253 2.333582 2.342320 4.862854 4.493591 20 C 7.387964 4.108672 2.352906 4.131669 4.659337 21 C 5.947335 3.760088 6.057410 4.198787 1.342230 22 C 1.712244 5.992485 10.132493 5.132863 5.850348 23 C 7.481950 3.589845 1.337420 4.990099 4.985763 24 C 3.978311 7.617116 11.115701 5.177404 6.576512 25 C 7.068715 5.329455 6.576874 4.018813 2.086508 26 C 4.705983 8.707095 12.419511 6.546068 7.708873 27 C 4.969022 8.038232 11.052608 4.886100 6.641574 28 C 6.079707 9.978867 13.521091 7.463400 8.720292 29 C 6.287104 9.399042 12.272165 6.053606 7.789266 30 C 6.764803 10.295574 13.459754 7.256805 8.761221 31 C 8.190137 11.684623 14.718292 8.480226 9.995458 32 H 2.772005 2.352178 6.055206 3.300942 4.102426 33 H 3.282726 3.886760 7.436452 2.583467 2.072628 34 H 3.387942 2.295875 6.353739 3.350895 2.058493 35 H 4.374430 4.970763 6.948088 2.510093 5.175725 36 H 4.787453 3.943192 5.453875 3.084147 5.164525 37 H 3.825915 4.633447 7.067804 3.834425 5.931540 38 H 5.200587 4.596395 6.395972 0.976268 2.442347 39 H 6.451725 4.489805 4.497199 2.318145 3.865736 40 H 6.925027 2.571052 2.606559 5.835774 5.191508 41 H 8.343610 5.192482 2.594902 4.753175 5.460646 42 H 5.848578 3.374641 6.074855 4.870517 2.131697 43 H 2.448293 6.801319 11.091038 6.176862 6.673027 44 H 8.005520 6.333130 7.070936 4.614869 3.127565 45 H 4.438825 8.683296 12.657642 7.046667 7.962874 46 H 4.892589 7.414981 10.127135 3.951832 5.979511 47 H 6.782687 10.838699 14.515737 8.504364 9.630485 48 H 7.110079 9.875993 12.391709 6.205761 8.090139 6 7 8 9 10 6 N 0.000000 7 N 5.072786 0.000000 8 N 6.940201 2.254099 0.000000 9 N 7.604354 10.639837 12.636680 0.000000 10 C 3.217734 2.972539 4.483155 10.352294 0.000000 11 C 2.491190 4.450861 5.924998 10.035686 1.560337 12 C 3.555361 2.423311 3.604869 10.380141 1.545644 13 C 4.660355 3.414762 4.374863 11.797655 1.533371 14 C 3.017793 5.374520 7.003107 10.081450 2.547822 15 C 1.296632 4.883449 6.480949 8.863269 2.551359 16 C 5.511298 4.288402 4.629072 12.897870 2.575568 17 C 5.487197 3.711990 4.708121 12.192218 2.545282 18 C 1.375665 5.969204 7.734276 6.862216 4.425930 19 C 6.841572 5.211312 5.172846 14.195845 3.864705 20 C 6.822387 4.735160 5.242028 13.547021 3.840311 21 C 6.031487 2.196793 1.321494 12.226774 3.589344 22 C 2.312736 6.456870 7.925801 7.773997 4.803509 23 C 7.385289 5.374208 5.438729 14.469244 4.330207 24 C 2.450213 6.675010 8.575181 5.392867 5.530114 25 C 6.382032 1.323146 1.351902 11.680734 4.115546 26 C 3.739035 7.857643 9.650153 4.830780 6.820956 27 C 2.823190 6.465165 8.545138 4.833850 5.580619 28 C 4.872162 8.708561 10.569392 3.508802 7.915587 29 C 4.207666 7.471118 9.567351 3.511695 6.871254 30 C 5.065346 8.540641 10.536360 2.591367 7.943094 31 C 6.460390 9.668701 11.670199 1.162168 9.259450 32 H 3.327432 4.964962 6.078416 10.930335 2.143536 33 H 2.933232 2.723849 4.167106 9.396769 2.156988 34 H 4.027884 3.299636 3.917584 11.056582 2.192821 35 H 2.780323 5.274873 7.146453 9.288885 2.819909 36 H 4.054362 5.497425 6.953288 11.040927 2.762342 37 H 3.255343 6.380585 7.964591 10.132153 3.498196 38 H 3.765669 1.930764 4.058497 9.666353 1.931964 39 H 5.256048 3.571032 4.960658 11.487496 2.702495 40 H 7.574478 6.041674 5.717785 15.035858 4.728090 41 H 7.565549 5.319018 5.839013 13.959550 4.710707 42 H 6.380439 3.225884 2.149958 12.836714 3.995464 43 H 3.356149 7.313543 8.666725 7.746663 5.822785 44 H 7.088913 2.102278 2.147719 11.841789 4.951012 45 H 4.102512 8.277207 9.913704 5.632716 7.117896 46 H 2.438704 5.715664 7.875838 5.656007 4.791425 47 H 5.840027 9.661632 11.448195 3.487801 8.898004 48 H 4.837743 7.602605 9.758228 3.493153 7.195269 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522310 2.527556 0.000000 14 C 1.529497 3.898468 3.074134 0.000000 15 C 1.504035 2.895960 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394543 3.839256 4.483234 17 C 3.559973 3.641991 1.396117 3.617960 4.908804 18 C 3.670325 4.422036 5.896724 4.272910 2.218035 19 C 4.437995 4.399612 2.449868 4.856649 5.819667 20 C 4.734103 4.806555 2.440365 4.676214 6.160448 21 C 4.890742 2.532265 3.596661 6.104879 5.421441 22 C 3.911260 4.560579 6.181610 4.754336 2.436683 23 C 5.066587 5.087673 2.796963 5.185887 6.520402 24 C 4.932975 5.536284 7.029425 5.321542 3.579921 25 C 5.633359 3.472238 4.210601 6.555711 6.139630 26 C 6.163796 6.680055 8.326390 6.593968 4.726975 27 C 5.207237 5.773442 7.034709 5.363778 4.112839 28 C 7.352837 7.802200 9.426201 7.666533 5.972774 29 C 6.568497 7.038834 8.302582 6.633443 5.497893 30 C 7.532609 7.964448 9.421626 7.689374 6.300909 31 C 8.906689 9.284931 10.719480 8.994741 7.711610 32 H 1.094934 2.821457 2.624948 2.153531 2.108753 33 H 2.799007 1.093227 3.462237 4.138169 2.571652 34 H 2.758717 1.090160 2.832787 4.230012 3.102872 35 H 2.161141 4.167660 3.546127 1.090867 2.735198 36 H 2.170873 4.236716 2.702659 1.093063 3.439532 37 H 2.163939 4.698976 4.014408 1.093096 2.718687 38 H 3.217230 2.403591 2.737855 3.769072 3.739957 39 H 3.742953 3.874244 2.127765 3.615123 4.931725 40 H 5.151446 5.082649 3.426008 5.639118 6.461141 41 H 5.616616 5.716585 3.426120 5.377876 7.018630 42 H 5.077138 2.872911 3.899653 6.379145 5.602048 43 H 4.946339 5.438189 7.182979 5.796188 3.496994 44 H 6.482404 4.455074 5.010492 7.271748 6.979126 45 H 6.352351 6.865269 8.598270 6.900670 4.858527 46 H 4.548558 5.164715 6.182655 4.602100 3.699440 47 H 8.294705 8.709937 10.413191 8.642029 6.871815 48 H 7.030917 7.466351 8.549196 6.963477 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629997 6.807181 0.000000 19 C 1.384363 2.782145 7.988785 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714442 4.289747 6.801720 4.473766 4.969044 22 C 6.646058 7.284094 1.372708 7.997417 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901081 7.784277 1.469617 9.252398 9.152960 25 C 4.857984 4.332352 7.233953 5.526197 5.056881 26 C 9.115661 9.143701 2.510216 10.480811 10.508670 27 C 8.093057 7.557329 2.478433 9.395449 8.929855 28 C 10.307741 10.134309 3.778591 11.665627 11.512534 29 C 9.412015 8.723532 3.757901 10.697274 10.085678 30 C 10.446906 9.952363 4.270877 11.770306 11.326915 31 C 11.791050 11.168579 5.700055 13.099974 12.533399 32 H 2.737660 3.837111 4.307424 3.962270 4.801891 33 H 4.133946 4.488785 3.596626 5.466075 5.744833 34 H 2.891814 4.132058 4.747534 4.171614 5.127124 35 H 4.570481 3.837357 4.077922 5.591403 4.993603 36 H 3.384779 2.985134 5.339003 4.164549 3.833088 37 H 4.554604 4.616776 4.296734 5.514040 5.563911 38 H 4.020757 2.915577 4.908675 5.078329 4.234400 39 H 3.349589 1.084259 6.596232 3.866306 2.150506 40 H 2.152655 3.865446 8.640534 1.083350 3.409542 41 H 3.840761 2.165719 8.911894 3.398744 1.084071 42 H 3.636463 4.776079 7.073076 4.322439 5.333947 43 H 7.563840 8.323454 2.218187 8.904275 9.574160 44 H 5.746592 4.884028 7.942147 6.309443 5.514161 45 H 9.242902 9.538831 2.743590 10.610023 10.877457 46 H 7.324383 6.592441 2.662021 8.582369 7.954143 47 H 11.242277 11.166726 4.655877 12.608746 12.543523 48 H 9.749139 8.803113 4.626057 10.979839 10.132391 21 22 23 24 25 21 C 0.000000 22 C 6.856606 0.000000 23 C 5.027928 8.836931 0.000000 24 C 7.787363 2.539047 9.789186 0.000000 25 C 2.085868 7.650959 5.590526 7.917851 0.000000 26 C 8.848062 3.031419 11.092072 1.401956 9.051503 27 C 7.923574 3.772246 9.741358 1.401714 7.696955 28 C 9.877280 4.413749 12.193211 2.423510 9.865985 29 C 9.055589 4.954798 10.973652 2.423491 8.635060 30 C 9.976471 5.219105 12.145576 2.801503 9.681201 31 C 11.199234 6.624801 13.414718 4.230702 10.752581 32 H 4.928909 4.214641 4.827459 5.685283 6.023755 33 H 3.209965 3.808730 6.128322 4.610642 3.867729 34 H 2.647307 4.569322 5.117014 6.005584 4.132810 35 H 6.379170 4.855171 5.742110 4.875795 6.502390 36 H 6.126894 5.779574 4.328581 6.383525 6.555511 37 H 6.988801 4.638183 5.938284 5.353313 7.576504 38 H 3.680185 5.649365 5.132899 5.589713 3.148863 39 H 4.686705 7.264712 3.374555 7.403914 4.290620 40 H 4.977145 8.498057 2.161358 9.968080 6.266657 41 H 5.762198 9.422133 2.143135 9.827707 5.533412 42 H 1.081279 6.921023 5.115375 8.175702 3.145668 43 H 7.592570 1.080552 9.807614 2.948251 8.455353 44 H 3.131122 8.473474 6.180162 8.484983 1.081269 45 H 9.019507 2.736430 11.338944 2.163181 9.450054 46 H 7.300032 4.031004 8.831035 2.144392 6.966462 47 H 10.741905 5.077025 13.186272 3.407542 10.790440 48 H 9.367740 5.896309 11.124335 3.407547 8.717525 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807105 6.131721 8.072743 7.510004 8.386004 33 H 5.703794 4.896813 6.796874 6.133143 6.987099 34 H 7.040943 6.451360 8.255406 7.757272 8.577405 35 H 6.207859 4.664906 7.145793 5.849102 6.997484 36 H 7.674465 6.347012 8.729957 7.584162 8.696146 37 H 6.505785 5.547777 7.602124 6.796693 7.734593 38 H 6.919725 5.225742 7.767011 6.298196 7.501565 39 H 8.792646 6.997610 9.675241 8.071273 9.359615 40 H 11.137679 10.219847 12.371574 11.549116 12.566155 41 H 11.208175 9.474966 12.139395 10.552943 11.846588 42 H 9.168314 8.474581 10.278973 9.663473 10.509707 43 H 2.925931 4.318183 4.261150 5.319273 5.301286 44 H 9.617356 8.113431 10.319524 8.928694 10.007997 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302480 3.269918 0.000000 34 H 9.937589 2.607888 1.781051 0.000000 35 H 8.238955 3.058901 4.231621 4.727255 0.000000 36 H 9.973960 2.502295 4.707784 4.531774 1.776983 37 H 9.043448 2.480500 4.849411 4.872996 1.774874 38 H 8.666297 4.031617 2.576000 3.457050 3.462728 39 H 10.507102 4.290944 4.522608 4.588531 3.514744 40 H 13.922598 4.492898 6.144048 4.650466 6.467544 41 H 12.990137 5.778975 6.599614 6.129387 5.550868 42 H 11.779397 4.885493 3.598452 2.547989 6.810842 43 H 6.636511 5.149126 4.649641 5.350335 5.912324 44 H 10.981443 6.956384 4.760066 5.184858 7.099872 45 H 4.581505 6.841120 5.911966 7.062806 6.674331 46 H 4.600254 5.557912 4.405681 5.942668 3.805801 47 H 2.671529 8.953388 7.688196 9.097339 8.165970 48 H 2.673887 8.037979 6.623020 8.282040 6.066590 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969673 4.804738 0.000000 39 H 3.118175 4.670088 2.432358 0.000000 40 H 4.977646 6.169031 6.054524 4.949560 0.000000 41 H 4.493125 6.262733 4.787557 2.503785 4.296846 42 H 6.390158 7.160939 4.508424 5.347948 4.604153 43 H 6.817050 5.601258 6.642730 8.325668 9.336499 44 H 7.238828 8.323604 3.674286 4.678566 7.084062 45 H 7.987605 6.718175 7.449225 9.299777 11.177805 46 H 5.511998 4.933255 4.312640 5.976711 9.459294 47 H 9.717392 8.516775 8.798553 10.733988 13.276852 48 H 7.828223 7.209834 6.383636 8.044732 11.889715 41 42 43 44 45 41 H 0.000000 42 H 6.216128 0.000000 43 H 10.467255 7.585149 0.000000 44 H 5.802071 4.162224 9.279739 0.000000 45 H 11.648125 9.216738 2.267007 10.098616 0.000000 46 H 8.453415 7.915311 4.784089 7.358495 4.293678 47 H 13.191755 11.096575 4.714173 11.250827 2.456485 48 H 10.495477 10.065907 6.340639 8.890871 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741007459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2312 1077. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1448 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000223 -0.000001016 -0.000000508 2 9 0.000000123 -0.000000904 -0.000000218 3 9 0.000000047 0.000000124 -0.000000284 4 8 -0.000000057 0.000000446 0.000000227 5 7 -0.000000122 -0.000000243 0.000000903 6 7 0.000000046 -0.000000104 -0.000000431 7 7 -0.000000289 -0.000000094 0.000001034 8 7 -0.000000481 -0.000000731 0.000001559 9 7 -0.000000092 0.000001120 0.000000257 10 6 -0.000000093 0.000000026 -0.000000081 11 6 0.000000134 -0.000000280 -0.000000650 12 6 -0.000000022 -0.000000525 0.000000390 13 6 0.000000068 -0.000000014 0.000000087 14 6 0.000000088 0.000000431 -0.000000841 15 6 0.000000032 -0.000000149 -0.000000558 16 6 0.000000105 -0.000000329 -0.000000513 17 6 0.000000013 0.000000453 0.000000037 18 6 0.000000231 -0.000000221 -0.000000359 19 6 -0.000000033 -0.000000402 -0.000000388 20 6 0.000000051 0.000000535 -0.000000111 21 6 -0.000000158 -0.000000594 0.000001101 22 6 -0.000000021 -0.000000716 -0.000000543 23 6 0.000000002 0.000000034 0.000000026 24 6 -0.000000013 0.000000020 -0.000000304 25 6 0.000000123 0.000000102 0.000001556 26 6 -0.000000066 -0.000000165 -0.000000277 27 6 0.000000010 0.000000472 0.000000047 28 6 0.000000088 0.000000125 -0.000000215 29 6 -0.000000094 0.000000845 0.000000021 30 6 -0.000000087 0.000000587 0.000000077 31 6 0.000000040 0.000000927 0.000000150 32 1 0.000000122 -0.000000525 -0.000000695 33 1 -0.000000052 -0.000000469 0.000000411 34 1 0.000000024 -0.000000793 0.000000223 35 1 0.000000080 0.000000610 -0.000000761 36 1 0.000000130 0.000000406 -0.000000963 37 1 0.000000214 0.000000184 -0.000001297 38 1 -0.000000116 0.000000419 0.000000513 39 1 -0.000000069 0.000000807 0.000000064 40 1 0.000000123 -0.000000710 -0.000000415 41 1 -0.000000037 0.000000882 -0.000000017 42 1 -0.000000044 -0.000001089 0.000000890 43 1 0.000000112 -0.000001068 -0.000000520 44 1 -0.000000317 0.000000305 0.000001775 45 1 0.000000101 -0.000000573 -0.000000394 46 1 -0.000000031 0.000000720 -0.000000047 47 1 0.000000031 -0.000000080 -0.000000169 48 1 -0.000000069 0.000001211 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001775 RMS 0.000000513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000045 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -1.18D-11 DEPred=-1.04D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.72119216D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.13561 D102 0.01473 -0.00000 0.00000 -0.00000 -0.00000 0.01473 D103 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 -0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 -0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 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 0.000032 0.000004 NO Predicted change in Energy=-1.114659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726690 2.571945 2 9 0 -3.562991 -1.071733 1.753725 3 9 0 -7.004176 -1.083845 -1.411528 4 8 0 -0.860874 0.258452 -1.269391 5 7 0 -2.103465 2.031835 0.710600 6 7 0 1.541900 -1.033024 0.241347 7 7 0 -1.798981 2.729512 -0.403063 8 7 0 -3.482934 3.731102 0.711425 9 7 0 8.620924 0.986163 -1.665615 10 6 0 -1.547674 -0.221117 -0.144928 11 6 0 -0.889163 -1.576752 0.259138 12 6 0 -1.407289 0.798726 1.007993 13 6 0 -3.027263 -0.455952 -0.471874 14 6 0 -0.801473 -2.524453 -0.938163 15 6 0 0.471845 -1.400746 0.874605 16 6 0 -3.961824 -0.867184 0.477987 17 6 0 -3.505977 -0.269872 -1.770084 18 6 0 2.641018 -0.979567 1.066900 19 6 0 -5.299322 -1.084678 0.194690 20 6 0 -4.839749 -0.476109 -2.105847 21 6 0 -3.110453 2.639861 1.357023 22 6 0 2.392182 -1.322847 2.372491 23 6 0 -5.716746 -0.880308 -1.111877 24 6 0 3.933582 -0.568408 0.501216 25 6 0 -2.655887 3.736682 -0.357969 26 6 0 5.117460 -0.612714 1.250850 27 6 0 3.990435 -0.117251 -0.824690 28 6 0 6.322815 -0.213601 0.698906 29 6 0 5.191555 0.283479 -1.386933 30 6 0 6.367433 0.238908 -0.627070 31 6 0 7.609997 0.650972 -1.200528 32 1 0 -1.538704 -2.019636 1.021261 33 1 0 -0.345908 1.022485 1.144184 34 1 0 -1.815384 0.405588 1.939309 35 1 0 -0.137763 -2.106966 -1.696571 36 1 0 -1.789389 -2.680569 -1.379113 37 1 0 -0.406945 -3.493534 -0.621795 38 1 0 -1.036875 1.216822 -1.329792 39 1 0 -2.794828 0.038121 -2.528388 40 1 0 -5.988626 -1.401970 0.967886 41 1 0 -5.200496 -0.328861 -3.117475 42 1 0 -3.527730 2.261407 2.279962 43 1 0 3.074640 -1.355107 3.209630 44 1 0 -2.674852 4.499373 -1.124185 45 1 0 5.104030 -0.969956 2.275522 46 1 0 3.073671 -0.085965 -1.403047 47 1 0 7.234566 -0.252418 1.285434 48 1 0 5.227043 0.633158 -2.413330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429025 0.000000 3 F 8.732542 4.675546 0.000000 4 O 4.610880 4.267325 6.289843 0.000000 5 N 5.067325 3.584753 6.182868 2.934159 0.000000 6 N 2.560374 5.324350 8.704596 3.118263 4.785629 7 N 5.929254 4.713060 6.530907 2.781494 1.348967 8 N 7.147324 4.915285 6.331650 4.781018 2.188708 9 N 9.349954 12.820866 15.763668 9.517933 11.034145 10 C 3.857811 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358259 2.388550 3.834090 12 C 3.665455 2.949879 6.381481 2.403527 1.446949 13 C 5.007364 2.370545 4.134372 2.416536 2.905293 14 C 3.915887 4.121000 6.385370 2.803177 5.017307 15 C 1.749068 4.142584 7.824175 3.020893 4.294384 16 C 5.218508 1.352190 3.587912 3.733132 3.451364 17 C 6.245470 3.614341 3.609503 2.743426 3.663153 18 C 2.536987 6.242592 9.959078 4.387960 5.630774 19 C 6.522258 2.333582 2.342320 4.862854 4.493586 20 C 7.387962 4.108671 2.352906 4.131669 4.659335 21 C 5.947323 3.760065 6.057387 4.198782 1.342230 22 C 1.712244 5.992497 10.132495 5.132853 5.850352 23 C 7.481952 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617134 11.115701 5.177408 6.576553 25 C 7.068700 5.329441 6.576860 4.018812 2.086508 26 C 4.705983 8.707113 12.419512 6.546069 7.708909 27 C 4.969022 8.038252 11.052608 4.886113 6.641634 28 C 6.079707 9.978887 13.521092 7.463405 8.720339 29 C 6.287104 9.399064 12.272165 6.053622 7.789333 30 C 6.764803 10.295596 13.459754 7.256816 8.761283 31 C 8.190138 11.684647 14.718293 8.480239 9.995526 32 H 2.772008 2.352182 6.055208 3.300943 4.102424 33 H 3.282710 3.886761 7.436452 2.583463 2.072628 34 H 3.387929 2.295877 6.353745 3.350894 2.058493 35 H 4.374440 4.970759 6.948068 2.510094 5.175725 36 H 4.787460 3.943183 5.453859 3.084157 5.164523 37 H 3.825930 4.633448 7.067796 3.834427 5.931539 38 H 5.200572 4.596392 6.395970 0.976267 2.442348 39 H 6.451718 4.489805 4.497198 2.318146 3.865738 40 H 6.925034 2.571051 2.606560 5.835773 5.191501 41 H 8.343607 5.192482 2.594902 4.753175 5.460645 42 H 5.848569 3.374610 6.074824 4.870509 2.131696 43 H 2.448292 6.801331 11.091042 6.176850 6.673028 44 H 8.005504 6.333117 7.070922 4.614869 3.127565 45 H 4.438825 8.683311 12.657645 7.046664 7.962897 46 H 4.892590 7.415001 10.127134 3.951852 5.979576 47 H 6.782687 10.838719 14.515738 8.504368 9.630529 48 H 7.110080 9.876016 12.391708 6.205782 8.090216 6 7 8 9 10 6 N 0.000000 7 N 5.072812 0.000000 8 N 6.940232 2.254099 0.000000 9 N 7.604354 10.639912 12.636787 0.000000 10 C 3.217743 2.972541 4.483146 10.352314 0.000000 11 C 2.491190 4.450863 5.924991 10.035684 1.560337 12 C 3.555386 2.423311 3.604869 10.380191 1.545644 13 C 4.660359 3.414761 4.374843 11.797668 1.533370 14 C 3.017782 5.374523 7.003095 10.081428 2.547822 15 C 1.296631 4.883453 6.480954 8.863269 2.551359 16 C 5.511305 4.288398 4.629046 12.897886 2.575567 17 C 5.487196 3.711992 4.708100 12.192221 2.545281 18 C 1.375665 5.969225 7.734310 6.862216 4.425937 19 C 6.841576 5.211309 5.172815 14.195857 3.864704 20 C 6.822384 4.735161 5.242003 13.547020 3.840310 21 C 6.031518 2.196794 1.321494 12.226866 3.589335 22 C 2.312736 6.456869 7.925814 7.773998 4.803506 23 C 7.385289 5.374207 5.438699 14.469248 4.330206 24 C 2.450213 6.675049 8.575237 5.392867 5.530125 25 C 6.382060 1.323146 1.351902 11.680829 4.115543 26 C 3.739035 7.857675 9.650207 4.830780 6.820965 27 C 2.823189 6.465227 8.545215 4.833850 5.580637 28 C 4.872162 8.708606 10.569463 3.508803 7.915599 29 C 4.207666 7.471189 9.567443 3.511695 6.871274 30 C 5.065346 8.540703 10.536447 2.591367 7.943111 31 C 6.460390 9.668771 11.670299 1.162168 9.259469 32 H 3.327431 4.964962 6.078405 10.930333 2.143536 33 H 2.933267 2.723845 4.167111 9.396828 2.156988 34 H 4.027907 3.299636 3.917584 11.056630 2.192823 35 H 2.780314 5.274876 7.146443 9.288864 2.819907 36 H 4.054354 5.497431 6.953271 11.040907 2.762344 37 H 3.255322 6.380588 7.964581 10.132110 3.498197 38 H 3.765682 1.930767 4.058494 9.666388 1.931964 39 H 5.256044 3.571037 4.960644 11.487496 2.702495 40 H 7.574484 6.041670 5.717753 15.035872 4.728089 41 H 7.565543 5.319021 5.838989 13.959543 4.710706 42 H 6.380468 3.225883 2.149958 12.836807 3.995452 43 H 3.356148 7.313539 8.666737 7.746666 5.822782 44 H 7.088941 2.102278 2.147719 11.841890 4.951010 45 H 4.102513 8.277224 9.913743 5.632717 7.117901 46 H 2.438704 5.715734 7.875917 5.656007 4.791447 47 H 5.840026 9.661672 11.448263 3.487802 8.898015 48 H 4.837742 7.602689 9.758332 3.493153 7.195292 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074128 0.000000 15 C 1.504035 2.895965 3.866445 2.483986 0.000000 16 C 3.161111 3.095450 1.394543 3.839250 4.483237 17 C 3.559971 3.641992 1.396117 3.617950 4.908800 18 C 3.670325 4.422057 5.896728 4.272903 2.218035 19 C 4.437994 4.399613 2.449868 4.856640 5.819669 20 C 4.734100 4.806557 2.440365 4.676202 6.160445 21 C 4.890736 2.532265 3.596643 6.104868 5.421447 22 C 3.911260 4.560582 6.181610 4.754337 2.436683 23 C 5.066585 5.087674 2.796963 5.185875 6.520401 24 C 4.932974 5.536316 7.029432 5.321529 3.579920 25 C 5.633357 3.472238 4.210591 6.555707 6.139635 26 C 6.163796 6.680082 8.326396 6.593959 4.726975 27 C 5.207236 5.773488 7.034719 5.363756 4.112838 28 C 7.352837 7.802234 9.426209 7.666520 5.972774 29 C 6.568496 7.038884 8.302593 6.633420 5.497893 30 C 7.532608 7.964493 9.421637 7.689354 6.300909 31 C 8.906688 9.284979 10.719492 8.994720 7.711610 32 H 1.094934 2.821455 2.624951 2.153531 2.108754 33 H 2.799012 1.093227 3.462237 4.138174 2.571661 34 H 2.758719 1.090160 2.832791 4.230013 3.102878 35 H 2.161141 4.167663 3.546116 1.090867 2.735200 36 H 2.170873 4.236717 2.702654 1.093063 3.439531 37 H 2.163939 4.698978 4.014405 1.093096 2.718685 38 H 3.217230 2.403591 2.737853 3.769075 3.739955 39 H 3.742950 3.874246 2.127766 3.615116 4.931719 40 H 5.151446 5.082649 3.426008 5.639108 6.461145 41 H 5.616613 5.716586 3.426120 5.377864 7.018625 42 H 5.077128 2.872910 3.899629 6.379128 5.602053 43 H 4.946339 5.438189 7.182978 5.796190 3.496994 44 H 6.482404 4.455074 5.010484 7.271746 6.979130 45 H 6.352352 6.865286 8.598274 6.900667 4.858527 46 H 4.548556 5.164765 6.182667 4.602074 3.699439 47 H 8.294705 8.709968 10.413198 8.642018 6.871815 48 H 7.030915 7.466407 8.549209 6.963450 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630005 6.807179 0.000000 19 C 1.384363 2.782145 7.988792 0.000000 20 C 2.756790 1.390762 8.141355 2.423641 0.000000 21 C 3.714418 4.289730 6.801753 4.473741 4.969025 22 C 6.646064 7.284089 1.372708 7.997423 8.548292 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901091 7.784277 1.469617 9.252406 9.152958 25 C 4.857970 4.332344 7.233980 5.526183 5.056871 26 C 9.115672 9.143700 2.510216 10.480819 10.508667 27 C 8.093070 7.557330 2.478433 9.395458 8.929853 28 C 10.307753 10.134309 3.778591 11.665636 11.512532 29 C 9.412029 8.723535 3.757900 10.697284 10.085676 30 C 10.446920 9.952365 4.270877 11.770317 11.326913 31 C 11.791066 11.168581 5.700056 13.099985 12.533398 32 H 2.737663 3.837113 4.307424 3.962273 4.801893 33 H 4.133947 4.488784 3.596653 5.466076 5.744832 34 H 2.891819 4.132063 4.747554 4.171620 5.127130 35 H 4.570471 3.837340 4.077919 5.591389 4.993583 36 H 3.384769 2.985128 5.338998 4.164535 3.833077 37 H 4.554602 4.616769 4.296719 5.514035 5.563903 38 H 4.020755 2.915575 4.908681 5.078327 4.234398 39 H 3.349589 1.084259 6.596227 3.866306 2.150505 40 H 2.152655 3.865446 8.640543 1.083350 3.409542 41 H 3.840760 2.165719 8.911888 3.398744 1.084071 42 H 3.636432 4.776057 7.073110 4.322405 5.333921 43 H 7.563846 8.323449 2.218187 8.904282 9.574158 44 H 5.746580 4.884020 7.942173 6.309429 5.514151 45 H 9.242911 9.538829 2.743591 10.610031 10.877455 46 H 7.324396 6.592443 2.662020 8.582378 7.954141 47 H 11.242289 11.166726 4.655877 12.608756 12.543521 48 H 9.749154 8.803117 4.626057 10.979849 10.132390 21 22 23 24 25 21 C 0.000000 22 C 6.856619 0.000000 23 C 5.027905 8.836933 0.000000 24 C 7.787415 2.539047 9.789188 0.000000 25 C 2.085868 7.650964 5.590513 7.917898 0.000000 26 C 8.848111 3.031419 11.092074 1.401956 9.051545 27 C 7.923644 3.772246 9.741360 1.401714 7.697027 28 C 9.877343 4.413750 12.193214 2.423510 9.866043 29 C 9.055670 4.954799 10.973654 2.423491 8.635145 30 C 9.976549 5.219106 12.145579 2.801503 9.681278 31 C 11.199321 6.624802 13.414722 4.230702 10.752669 32 H 4.928898 4.214642 4.827461 5.685282 6.023750 33 H 3.209971 3.808735 6.128323 4.610682 3.867729 34 H 2.647307 4.569327 5.117020 6.005614 4.132810 35 H 6.379160 4.855175 5.742091 4.875785 6.502386 36 H 6.126878 5.779574 4.328567 6.383515 6.555507 37 H 6.988792 4.638183 5.938276 5.353288 7.576501 38 H 3.680182 5.649358 5.132898 5.589730 3.148863 39 H 4.686693 7.264704 3.374555 7.403910 4.290616 40 H 4.977118 8.498066 2.161357 9.968090 6.266641 41 H 5.762181 9.422128 2.143135 9.827700 5.533403 42 H 1.081279 6.921040 5.115344 8.175756 3.145668 43 H 7.592582 1.080552 9.807617 2.948251 8.455355 44 H 3.131122 8.473477 6.180149 8.485030 1.081269 45 H 9.019543 2.736431 11.338947 2.163181 9.450081 46 H 7.300104 4.031004 8.831036 2.144392 6.966539 47 H 10.741966 5.077026 13.186275 3.407542 10.790494 48 H 9.367831 5.896310 11.124338 3.407547 8.717624 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717378 3.719227 2.451973 2.453296 1.429200 32 H 6.807104 6.131719 8.072742 7.510001 8.386002 33 H 5.703828 4.896870 6.796915 6.133203 6.987152 34 H 7.040969 6.451401 8.255439 7.757318 8.577446 35 H 6.207854 4.664885 7.145783 5.849079 6.997466 36 H 7.674457 6.346995 8.729946 7.584143 8.696130 37 H 6.505764 5.547738 7.602097 6.796651 7.734556 38 H 6.919736 5.225774 7.767030 6.298232 7.501594 39 H 8.792641 6.997608 9.675237 8.071272 9.359613 40 H 11.137690 10.219857 12.371586 11.549128 12.566168 41 H 11.208169 9.474959 12.139388 10.552936 11.846581 42 H 9.168367 8.474649 10.279039 9.663553 10.509786 43 H 2.925932 4.318184 4.261152 5.319274 5.301287 44 H 9.617399 8.113505 10.319583 8.928783 10.008077 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302537 3.269920 0.000000 34 H 9.937635 2.607887 1.781051 0.000000 35 H 8.238935 3.058901 4.231628 4.727258 0.000000 36 H 9.973942 2.502293 4.707789 4.531773 1.776983 37 H 9.043407 2.480501 4.849416 4.872998 1.774873 38 H 8.666330 4.031618 2.575997 3.457050 3.462729 39 H 10.507101 4.290946 4.522607 4.588536 3.514728 40 H 13.922612 4.492901 6.144048 4.650471 6.467530 41 H 12.990130 5.778977 6.599613 6.129393 5.550846 42 H 11.779485 4.885477 3.598459 2.547987 6.810828 43 H 6.636513 5.149127 4.649642 5.350337 5.912329 44 H 10.981536 6.956381 4.760065 5.184858 7.099870 45 H 4.581505 6.841120 5.911986 7.062822 6.674332 46 H 4.600254 5.557910 4.405744 5.942712 3.805773 47 H 2.671529 8.953386 7.688233 9.097369 8.165962 48 H 2.673887 8.037977 6.623086 8.282091 6.066561 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969681 4.804739 0.000000 39 H 3.118175 4.670082 2.432359 0.000000 40 H 4.977631 6.169026 6.054522 4.949560 0.000000 41 H 4.493115 6.262723 4.787556 2.503785 4.296846 42 H 6.390133 7.160925 4.508419 5.347933 4.604117 43 H 6.817052 5.601261 6.642720 8.325659 9.336509 44 H 7.238826 8.323602 3.674287 4.678563 7.084046 45 H 7.987602 6.718165 7.449228 9.299771 11.177816 46 H 5.511978 4.933211 4.312680 5.976711 9.459304 47 H 9.717382 8.516751 8.798569 10.733984 13.276864 48 H 7.828200 7.209785 6.383681 8.044733 11.889727 41 42 43 44 45 41 H 0.000000 42 H 6.216105 0.000000 43 H 10.467250 7.585167 0.000000 44 H 5.802063 4.162224 9.279739 0.000000 45 H 11.648119 9.216779 2.267008 10.098642 0.000000 46 H 8.453408 7.915379 4.784090 7.358574 4.293677 47 H 13.191749 11.096640 4.714174 11.250882 2.456485 48 H 10.495469 10.065994 6.340640 8.890977 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757734 0.0628112 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735869781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3276 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3153 597. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000038 -0.000000840 -0.000000753 2 9 0.000000047 -0.000000855 -0.000000418 3 9 0.000000019 0.000000125 -0.000000238 4 8 -0.000000019 0.000000413 0.000000074 5 7 -0.000000120 -0.000000568 0.000000786 6 7 0.000000075 0.000000110 -0.000000326 7 7 -0.000000003 0.000000231 0.000001228 8 7 0.000000118 -0.000000178 0.000001522 9 7 -0.000000087 0.000001151 0.000000291 10 6 0.000000106 -0.000000106 0.000000039 11 6 0.000000047 -0.000000024 -0.000000447 12 6 -0.000000049 -0.000000420 0.000000339 13 6 -0.000000049 0.000000011 -0.000000259 14 6 0.000000167 0.000000177 -0.000000986 15 6 0.000000156 -0.000000495 -0.000000447 16 6 -0.000000000 -0.000000511 0.000000072 17 6 -0.000000051 0.000000481 -0.000000054 18 6 -0.000000102 -0.000000285 -0.000000405 19 6 0.000000161 -0.000000372 -0.000000186 20 6 -0.000000079 0.000000496 -0.000000018 21 6 -0.000000136 -0.000000834 0.000001071 22 6 0.000000249 -0.000000839 -0.000000468 23 6 0.000000055 0.000000139 -0.000000440 24 6 0.000000086 0.000000053 -0.000000179 25 6 -0.000000665 -0.000000204 0.000001393 26 6 0.000000167 -0.000000200 -0.000000278 27 6 -0.000000034 0.000000617 -0.000000191 28 6 -0.000000053 0.000000076 -0.000000077 29 6 0.000000009 0.000000810 0.000000107 30 6 0.000000028 0.000000630 -0.000000030 31 6 -0.000000174 0.000000865 0.000000181 32 1 0.000000132 -0.000000438 -0.000000718 33 1 -0.000000040 -0.000000453 0.000000459 34 1 -0.000000020 -0.000000910 0.000000220 35 1 0.000000099 0.000000660 -0.000000763 36 1 0.000000128 0.000000429 -0.000000945 37 1 0.000000162 0.000000235 -0.000001275 38 1 -0.000000081 0.000000462 0.000000531 39 1 -0.000000029 0.000000785 0.000000134 40 1 0.000000060 -0.000000736 -0.000000383 41 1 -0.000000037 0.000000879 0.000000012 42 1 -0.000000157 -0.000001068 0.000001021 43 1 0.000000140 -0.000001029 -0.000000535 44 1 -0.000000254 0.000000236 0.000001819 45 1 0.000000074 -0.000000574 -0.000000435 46 1 -0.000000016 0.000000699 -0.000000041 47 1 0.000000029 -0.000000062 -0.000000181 48 1 -0.000000096 0.000001230 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001819 RMS 0.000000515 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 0.000000049 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= 9.09D-13 DEPred=-1.11D-11 R=-8.16D-02 Trust test=-8.16D-02 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-4.67875671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390894D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 -0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94474 -0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05250 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D3 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D5 -2.79238 0.00000 0.00000 0.00000 0.00000 -2.79238 D6 -0.71241 -0.00000 0.00000 0.00000 0.00000 -0.71241 D7 1.41114 -0.00000 0.00000 0.00000 0.00000 1.41114 D8 3.10117 -0.00000 0.00000 0.00001 0.00001 3.10118 D9 0.00208 -0.00000 0.00000 -0.00000 -0.00000 0.00207 D10 -0.99656 0.00000 0.00000 0.00001 0.00001 -0.99655 D11 1.08634 0.00000 0.00000 0.00001 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0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 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 0.000032 0.000004 NO Predicted change in Energy=-1.229462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740237 -1.726735 2.571933 2 9 0 -3.562983 -1.071727 1.753732 3 9 0 -7.004193 -1.083821 -1.411493 4 8 0 -0.860877 0.258420 -1.269412 5 7 0 -2.103435 2.031830 0.710577 6 7 0 1.541892 -1.033034 0.241345 7 7 0 -1.798952 2.729493 -0.403096 8 7 0 -3.482866 3.731127 0.711412 9 7 0 8.620900 0.986239 -1.665584 10 6 0 -1.547673 -0.221135 -0.144940 11 6 0 -0.889170 -1.576771 0.259132 12 6 0 -1.407272 0.798714 1.007973 13 6 0 -3.027267 -0.455960 -0.471874 14 6 0 -0.801486 -2.524480 -0.938165 15 6 0 0.471839 -1.400770 0.874599 16 6 0 -3.961824 -0.867180 0.477996 17 6 0 -3.505989 -0.269882 -1.770081 18 6 0 2.641009 -0.979583 1.066898 19 6 0 -5.299326 -1.084663 0.194710 20 6 0 -4.839766 -0.476107 -2.105833 21 6 0 -3.110398 2.639883 1.357012 22 6 0 2.392177 -1.322883 2.372484 23 6 0 -5.716759 -0.880294 -1.111855 24 6 0 3.933571 -0.568407 0.501219 25 6 0 -2.655839 3.736680 -0.357997 26 6 0 5.117449 -0.612719 1.250853 27 6 0 3.990419 -0.117226 -0.824679 28 6 0 6.322801 -0.213586 0.698915 29 6 0 5.191537 0.283522 -1.386914 30 6 0 6.367416 0.238947 -0.627053 31 6 0 7.609975 0.651031 -1.200503 32 1 0 -1.538714 -2.019648 1.021257 33 1 0 -0.345888 1.022461 1.144160 34 1 0 -1.815369 0.405585 1.939292 35 1 0 -0.137769 -2.107001 -1.696573 36 1 0 -1.789402 -2.680588 -1.379117 37 1 0 -0.406968 -3.493562 -0.621791 38 1 0 -1.036868 1.216792 -1.329817 39 1 0 -2.794843 0.038102 -2.528392 40 1 0 -5.988628 -1.401946 0.967913 41 1 0 -5.200520 -0.328861 -3.117458 42 1 0 -3.527669 2.261446 2.279961 43 1 0 3.074636 -1.355151 3.209623 44 1 0 -2.674800 4.499365 -1.124219 45 1 0 5.104023 -0.969979 2.275517 46 1 0 3.073656 -0.085937 -1.403035 47 1 0 7.234553 -0.252407 1.285443 48 1 0 5.227022 0.633220 -2.413305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429017 0.000000 3 F 8.732538 4.675545 0.000000 4 O 4.610893 4.267326 6.289843 0.000000 5 N 5.067339 3.584762 6.182871 2.934159 0.000000 6 N 2.560373 5.324337 8.704598 3.118259 4.785600 7 N 5.929270 4.713066 6.530908 2.781491 1.348967 8 N 7.147335 4.915309 6.331682 4.781023 2.188708 9 N 9.349953 12.820841 15.763669 9.517918 11.034072 10 C 3.857819 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358262 2.388551 3.834090 12 C 3.665468 2.949881 6.381479 2.403529 1.446949 13 C 5.007366 2.370545 4.134372 2.416537 2.905298 14 C 3.915878 4.121004 6.385383 2.803173 5.017308 15 C 1.749067 4.142576 7.824176 3.020898 4.294378 16 C 5.218504 1.352190 3.587912 3.733133 3.451371 17 C 6.245474 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242576 9.959077 4.387961 5.630748 19 C 6.522252 2.333582 2.342320 4.862855 4.493592 20 C 7.387963 4.108672 2.352906 4.131669 4.659338 21 C 5.947333 3.760088 6.057411 4.198787 1.342230 22 C 1.712244 5.992484 10.132493 5.132863 5.850347 23 C 7.481949 3.589845 1.337420 4.990099 4.985764 24 C 3.978311 7.617115 11.115701 5.177404 6.576511 25 C 7.068714 5.329455 6.576873 4.018813 2.086508 26 C 4.705983 8.707094 12.419511 6.546068 7.708872 27 C 4.969022 8.038232 11.052609 4.886100 6.641574 28 C 6.079707 9.978867 13.521091 7.463400 8.720291 29 C 6.287104 9.399042 12.272166 6.053606 7.789266 30 C 6.764803 10.295573 13.459754 7.256805 8.761221 31 C 8.190137 11.684623 14.718293 8.480226 9.995457 32 H 2.772005 2.352178 6.055205 3.300942 4.102426 33 H 3.282725 3.886760 7.436452 2.583467 2.072628 34 H 3.387941 2.295875 6.353738 3.350895 2.058493 35 H 4.374431 4.970763 6.948089 2.510093 5.175725 36 H 4.787453 3.943193 5.453876 3.084146 5.164525 37 H 3.825916 4.633447 7.067805 3.834425 5.931540 38 H 5.200587 4.596395 6.395972 0.976268 2.442347 39 H 6.451725 4.489805 4.497199 2.318145 3.865736 40 H 6.925026 2.571052 2.606559 5.835774 5.191508 41 H 8.343610 5.192482 2.594902 4.753175 5.460646 42 H 5.848577 3.374642 6.074856 4.870518 2.131697 43 H 2.448293 6.801318 11.091038 6.176862 6.673026 44 H 8.005519 6.333130 7.070936 4.614869 3.127565 45 H 4.438825 8.683295 12.657642 7.046667 7.962872 46 H 4.892589 7.414981 10.127136 3.951833 5.979511 47 H 6.782687 10.838698 14.515737 8.504365 9.630484 48 H 7.110079 9.875993 12.391710 6.205762 8.090139 6 7 8 9 10 6 N 0.000000 7 N 5.072785 0.000000 8 N 6.940200 2.254099 0.000000 9 N 7.604354 10.639837 12.636679 0.000000 10 C 3.217734 2.972539 4.483155 10.352294 0.000000 11 C 2.491190 4.450861 5.924998 10.035686 1.560337 12 C 3.555360 2.423311 3.604869 10.380140 1.545644 13 C 4.660355 3.414762 4.374864 11.797656 1.533371 14 C 3.017793 5.374520 7.003108 10.081450 2.547822 15 C 1.296632 4.883449 6.480948 8.863269 2.551358 16 C 5.511297 4.288403 4.629073 12.897870 2.575568 17 C 5.487198 3.711990 4.708122 12.192219 2.545282 18 C 1.375665 5.969203 7.734275 6.862216 4.425930 19 C 6.841572 5.211312 5.172847 14.195845 3.864705 20 C 6.822387 4.735160 5.242029 13.547022 3.840311 21 C 6.031486 2.196793 1.321494 12.226773 3.589344 22 C 2.312736 6.456869 7.925800 7.773997 4.803509 23 C 7.385289 5.374209 5.438730 14.469244 4.330207 24 C 2.450213 6.675010 8.575180 5.392867 5.530114 25 C 6.382031 1.323146 1.351902 11.680734 4.115546 26 C 3.739035 7.857642 9.650151 4.830780 6.820956 27 C 2.823190 6.465165 8.545138 4.833850 5.580619 28 C 4.872162 8.708560 10.569391 3.508802 7.915587 29 C 4.207666 7.471118 9.567351 3.511695 6.871254 30 C 5.065346 8.540640 10.536359 2.591367 7.943094 31 C 6.460390 9.668701 11.670198 1.162168 9.259450 32 H 3.327432 4.964962 6.078416 10.930335 2.143536 33 H 2.933231 2.723849 4.167106 9.396769 2.156988 34 H 4.027883 3.299636 3.917584 11.056581 2.192821 35 H 2.780323 5.274873 7.146454 9.288885 2.819909 36 H 4.054362 5.497425 6.953289 11.040927 2.762342 37 H 3.255343 6.380585 7.964591 10.132153 3.498196 38 H 3.765669 1.930764 4.058497 9.666353 1.931964 39 H 5.256049 3.571032 4.960659 11.487497 2.702495 40 H 7.574478 6.041675 5.717786 15.035858 4.728090 41 H 7.565549 5.319018 5.839014 13.959551 4.710707 42 H 6.380438 3.225883 2.149958 12.836713 3.995464 43 H 3.356149 7.313543 8.666724 7.746663 5.822785 44 H 7.088913 2.102278 2.147719 11.841789 4.951012 45 H 4.102512 8.277205 9.913701 5.632716 7.117896 46 H 2.438704 5.715665 7.875839 5.656007 4.791426 47 H 5.840027 9.661630 11.448193 3.487801 8.898004 48 H 4.837743 7.602606 9.758229 3.493153 7.195269 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522310 2.527556 0.000000 14 C 1.529497 3.898468 3.074134 0.000000 15 C 1.504035 2.895959 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394543 3.839257 4.483233 17 C 3.559973 3.641991 1.396117 3.617960 4.908804 18 C 3.670325 4.422035 5.896724 4.272910 2.218035 19 C 4.437995 4.399612 2.449868 4.856650 5.819666 20 C 4.734103 4.806555 2.440365 4.676215 6.160448 21 C 4.890743 2.532265 3.596662 6.104879 5.421441 22 C 3.911260 4.560579 6.181610 4.754336 2.436683 23 C 5.066587 5.087673 2.796963 5.185887 6.520402 24 C 4.932975 5.536283 7.029426 5.321542 3.579921 25 C 5.633359 3.472238 4.210601 6.555710 6.139630 26 C 6.163796 6.680054 8.326390 6.593969 4.726975 27 C 5.207237 5.773442 7.034709 5.363777 4.112839 28 C 7.352837 7.802199 9.426201 7.666533 5.972774 29 C 6.568497 7.038834 8.302582 6.633443 5.497893 30 C 7.532609 7.964448 9.421626 7.689374 6.300909 31 C 8.906689 9.284930 10.719480 8.994741 7.711610 32 H 1.094934 2.821457 2.624948 2.153531 2.108753 33 H 2.799007 1.093227 3.462237 4.138168 2.571652 34 H 2.758717 1.090160 2.832787 4.230012 3.102871 35 H 2.161141 4.167660 3.546128 1.090867 2.735198 36 H 2.170873 4.236716 2.702660 1.093063 3.439532 37 H 2.163939 4.698976 4.014408 1.093096 2.718687 38 H 3.217230 2.403591 2.737855 3.769072 3.739957 39 H 3.742953 3.874244 2.127765 3.615124 4.931725 40 H 5.151446 5.082649 3.426008 5.639118 6.461140 41 H 5.616617 5.716585 3.426120 5.377877 7.018630 42 H 5.077139 2.872911 3.899653 6.379145 5.602047 43 H 4.946339 5.438188 7.182978 5.796188 3.496994 44 H 6.482404 4.455074 5.010492 7.271748 6.979126 45 H 6.352351 6.865268 8.598270 6.900671 4.858527 46 H 4.548558 5.164715 6.182656 4.602099 3.699440 47 H 8.294705 8.709936 10.413191 8.642029 6.871815 48 H 7.030917 7.466351 8.549196 6.963477 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629996 6.807181 0.000000 19 C 1.384363 2.782145 7.988785 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714443 4.289747 6.801719 4.473767 4.969045 22 C 6.646057 7.284094 1.372708 7.997416 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901080 7.784278 1.469617 9.252398 9.152961 25 C 4.857984 4.332352 7.233952 5.526197 5.056881 26 C 9.115661 9.143701 2.510216 10.480810 10.508670 27 C 8.093057 7.557330 2.478433 9.395449 8.929856 28 C 10.307740 10.134310 3.778591 11.665626 11.512534 29 C 9.412015 8.723533 3.757901 10.697274 10.085679 30 C 10.446906 9.952364 4.270877 11.770306 11.326916 31 C 11.791050 11.168579 5.700055 13.099974 12.533400 32 H 2.737659 3.837111 4.307424 3.962270 4.801891 33 H 4.133946 4.488785 3.596625 5.466075 5.744833 34 H 2.891814 4.132058 4.747533 4.171614 5.127124 35 H 4.570482 3.837358 4.077923 5.591404 4.993604 36 H 3.384780 2.985135 5.339003 4.164550 3.833089 37 H 4.554604 4.616776 4.296734 5.514040 5.563912 38 H 4.020757 2.915577 4.908675 5.078329 4.234400 39 H 3.349589 1.084259 6.596233 3.866306 2.150506 40 H 2.152655 3.865446 8.640534 1.083350 3.409542 41 H 3.840761 2.165719 8.911894 3.398744 1.084071 42 H 3.636464 4.776079 7.073074 4.322440 5.333947 43 H 7.563839 8.323454 2.218187 8.904274 9.574160 44 H 5.746593 4.884027 7.942146 6.309443 5.514161 45 H 9.242902 9.538832 2.743590 10.610022 10.877457 46 H 7.324384 6.592442 2.662021 8.582370 7.954144 47 H 11.242276 11.166726 4.655877 12.608746 12.543523 48 H 9.749139 8.803114 4.626057 10.979839 10.132392 21 22 23 24 25 21 C 0.000000 22 C 6.856605 0.000000 23 C 5.027929 8.836931 0.000000 24 C 7.787362 2.539047 9.789186 0.000000 25 C 2.085868 7.650959 5.590526 7.917850 0.000000 26 C 8.848060 3.031419 11.092072 1.401956 9.051502 27 C 7.923574 3.772246 9.741358 1.401714 7.696956 28 C 9.877278 4.413749 12.193211 2.423510 9.865984 29 C 9.055589 4.954798 10.973652 2.423491 8.635061 30 C 9.976470 5.219105 12.145576 2.801503 9.681201 31 C 11.199233 6.624801 13.414718 4.230702 10.752581 32 H 4.928909 4.214641 4.827459 5.685283 6.023755 33 H 3.209965 3.808730 6.128322 4.610641 3.867729 34 H 2.647307 4.569321 5.117014 6.005583 4.132810 35 H 6.379170 4.855172 5.742111 4.875795 6.502389 36 H 6.126895 5.779574 4.328582 6.383525 6.555511 37 H 6.988801 4.638183 5.938284 5.353313 7.576504 38 H 3.680185 5.649365 5.132899 5.589713 3.148863 39 H 4.686705 7.264712 3.374555 7.403915 4.290619 40 H 4.977146 8.498056 2.161358 9.968080 6.266657 41 H 5.762198 9.422133 2.143135 9.827707 5.533412 42 H 1.081279 6.921022 5.115375 8.175701 3.145668 43 H 7.592569 1.080552 9.807613 2.948251 8.455353 44 H 3.131122 8.473474 6.180162 8.484983 1.081269 45 H 9.019505 2.736430 11.338944 2.163181 9.450052 46 H 7.300032 4.031004 8.831035 2.144392 6.966463 47 H 10.741903 5.077025 13.186272 3.407542 10.790438 48 H 9.367741 5.896309 11.124336 3.407547 8.717526 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807105 6.131721 8.072743 7.510004 8.386004 33 H 5.703793 4.896813 6.796872 6.133143 6.987098 34 H 7.040942 6.451360 8.255405 7.757272 8.577404 35 H 6.207859 4.664906 7.145793 5.849102 6.997484 36 H 7.674465 6.347012 8.729957 7.584162 8.696146 37 H 6.505785 5.547777 7.602125 6.796693 7.734593 38 H 6.919725 5.225743 7.767011 6.298197 7.501565 39 H 8.792647 6.997611 9.675242 8.071274 9.359616 40 H 11.137678 10.219847 12.371574 11.549116 12.566155 41 H 11.208176 9.474967 12.139396 10.552945 11.846589 42 H 9.168312 8.474580 10.278971 9.663472 10.509706 43 H 2.925931 4.318183 4.261150 5.319273 5.301286 44 H 9.617355 8.113432 10.319523 8.928695 10.007997 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302480 3.269918 0.000000 34 H 9.937589 2.607888 1.781051 0.000000 35 H 8.238955 3.058901 4.231620 4.727255 0.000000 36 H 9.973960 2.502295 4.707784 4.531774 1.776983 37 H 9.043447 2.480500 4.849410 4.872996 1.774874 38 H 8.666297 4.031617 2.576000 3.457050 3.462728 39 H 10.507103 4.290944 4.522608 4.588531 3.514745 40 H 13.922598 4.492898 6.144047 4.650466 6.467544 41 H 12.990138 5.778975 6.599614 6.129387 5.550869 42 H 11.779396 4.885493 3.598452 2.547989 6.810842 43 H 6.636511 5.149126 4.649641 5.350334 5.912324 44 H 10.981443 6.956384 4.760066 5.184858 7.099872 45 H 4.581505 6.841120 5.911964 7.062804 6.674332 46 H 4.600254 5.557912 4.405681 5.942668 3.805800 47 H 2.671529 8.953388 7.688195 9.097338 8.165971 48 H 2.673887 8.037979 6.623020 8.282040 6.066589 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969673 4.804738 0.000000 39 H 3.118176 4.670089 2.432359 0.000000 40 H 4.977647 6.169031 6.054524 4.949560 0.000000 41 H 4.493126 6.262734 4.787557 2.503785 4.296846 42 H 6.390158 7.160940 4.508424 5.347948 4.604154 43 H 6.817050 5.601258 6.642730 8.325668 9.336498 44 H 7.238828 8.323604 3.674286 4.678566 7.084062 45 H 7.987605 6.718175 7.449224 9.299777 11.177804 46 H 5.511997 4.933254 4.312641 5.976713 9.459294 47 H 9.717392 8.516776 8.798553 10.733989 13.276851 48 H 7.828223 7.209833 6.383637 8.044733 11.889715 41 42 43 44 45 41 H 0.000000 42 H 6.216129 0.000000 43 H 10.467255 7.585148 0.000000 44 H 5.802071 4.162224 9.279738 0.000000 45 H 11.648125 9.216736 2.267007 10.098614 0.000000 46 H 8.453416 7.915311 4.784090 7.358497 4.293678 47 H 13.191756 11.096573 4.714173 11.250826 2.456485 48 H 10.495478 10.065907 6.340639 8.890873 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741194391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2415 750. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3061 2749. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000243 -0.000001075 -0.000000521 2 9 0.000000123 -0.000000907 -0.000000203 3 9 0.000000054 0.000000125 -0.000000282 4 8 -0.000000075 0.000000445 0.000000225 5 7 -0.000000094 -0.000000209 0.000000919 6 7 0.000000045 -0.000000142 -0.000000439 7 7 -0.000000402 -0.000000205 0.000000916 8 7 -0.000000624 -0.000000847 0.000001448 9 7 -0.000000093 0.000001119 0.000000259 10 6 -0.000000092 0.000000029 -0.000000078 11 6 0.000000135 -0.000000287 -0.000000644 12 6 -0.000000025 -0.000000510 0.000000390 13 6 0.000000082 -0.000000010 0.000000077 14 6 0.000000088 0.000000438 -0.000000834 15 6 0.000000019 -0.000000098 -0.000000553 16 6 0.000000100 -0.000000326 -0.000000527 17 6 0.000000014 0.000000451 0.000000040 18 6 0.000000237 -0.000000237 -0.000000355 19 6 -0.000000038 -0.000000402 -0.000000391 20 6 0.000000053 0.000000534 -0.000000108 21 6 -0.000000111 -0.000000543 0.000001153 22 6 -0.000000028 -0.000000672 -0.000000532 23 6 -0.000000001 0.000000034 0.000000025 24 6 -0.000000012 0.000000013 -0.000000305 25 6 0.000000311 0.000000236 0.000001711 26 6 -0.000000063 -0.000000163 -0.000000277 27 6 0.000000007 0.000000471 0.000000049 28 6 0.000000089 0.000000121 -0.000000211 29 6 -0.000000099 0.000000847 0.000000017 30 6 -0.000000086 0.000000584 0.000000084 31 6 0.000000049 0.000000932 0.000000143 32 1 0.000000128 -0.000000531 -0.000000697 33 1 -0.000000055 -0.000000465 0.000000409 34 1 0.000000022 -0.000000787 0.000000226 35 1 0.000000079 0.000000610 -0.000000761 36 1 0.000000128 0.000000407 -0.000000963 37 1 0.000000213 0.000000184 -0.000001297 38 1 -0.000000113 0.000000430 0.000000506 39 1 -0.000000067 0.000000808 0.000000063 40 1 0.000000123 -0.000000710 -0.000000414 41 1 -0.000000037 0.000000882 -0.000000016 42 1 -0.000000046 -0.000001090 0.000000897 43 1 0.000000110 -0.000001063 -0.000000520 44 1 -0.000000322 0.000000296 0.000001772 45 1 0.000000101 -0.000000572 -0.000000394 46 1 -0.000000031 0.000000721 -0.000000048 47 1 0.000000030 -0.000000079 -0.000000170 48 1 -0.000000068 0.000001212 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001772 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000054 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= 9.09D-12 DEPred=-1.23D-11 R=-7.40D-01 Trust test=-7.40D-01 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-6.27493119D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.438725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740242 -1.726691 2.571945 2 9 0 -3.562992 -1.071732 1.753725 3 9 0 -7.004175 -1.083845 -1.411529 4 8 0 -0.860873 0.258452 -1.269390 5 7 0 -2.103466 2.031835 0.710601 6 7 0 1.541901 -1.033024 0.241348 7 7 0 -1.798981 2.729512 -0.403063 8 7 0 -3.482935 3.731101 0.711424 9 7 0 8.620924 0.986163 -1.665616 10 6 0 -1.547674 -0.221116 -0.144927 11 6 0 -0.889163 -1.576751 0.259139 12 6 0 -1.407290 0.798727 1.007994 13 6 0 -3.027263 -0.455952 -0.471874 14 6 0 -0.801474 -2.524453 -0.938163 15 6 0 0.471845 -1.400746 0.874606 16 6 0 -3.961824 -0.867184 0.477986 17 6 0 -3.505976 -0.269872 -1.770084 18 6 0 2.641018 -0.979567 1.066900 19 6 0 -5.299322 -1.084678 0.194689 20 6 0 -4.839748 -0.476109 -2.105848 21 6 0 -3.110454 2.639861 1.357023 22 6 0 2.392183 -1.322847 2.372491 23 6 0 -5.716746 -0.880308 -1.111878 24 6 0 3.933583 -0.568409 0.501215 25 6 0 -2.655887 3.736683 -0.357968 26 6 0 5.117460 -0.612714 1.250850 27 6 0 3.990435 -0.117251 -0.824691 28 6 0 6.322815 -0.213601 0.698905 29 6 0 5.191555 0.283478 -1.386933 30 6 0 6.367433 0.238908 -0.627071 31 6 0 7.609996 0.650972 -1.200528 32 1 0 -1.538704 -2.019635 1.021262 33 1 0 -0.345909 1.022486 1.144185 34 1 0 -1.815384 0.405589 1.939309 35 1 0 -0.137763 -2.106966 -1.696571 36 1 0 -1.789389 -2.680569 -1.379112 37 1 0 -0.406945 -3.493534 -0.621794 38 1 0 -1.036874 1.216822 -1.329791 39 1 0 -2.794827 0.038121 -2.528388 40 1 0 -5.988626 -1.401970 0.967885 41 1 0 -5.200495 -0.328861 -3.117475 42 1 0 -3.527731 2.261407 2.279962 43 1 0 3.074641 -1.355107 3.209630 44 1 0 -2.674852 4.499373 -1.124184 45 1 0 5.104031 -0.969956 2.275521 46 1 0 3.073671 -0.085966 -1.403048 47 1 0 7.234567 -0.252417 1.285434 48 1 0 5.227043 0.633157 -2.413330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429026 0.000000 3 F 8.732543 4.675546 0.000000 4 O 4.610880 4.267325 6.289843 0.000000 5 N 5.067326 3.584753 6.182867 2.934159 0.000000 6 N 2.560374 5.324351 8.704596 3.118262 4.785630 7 N 5.929255 4.713059 6.530906 2.781493 1.348967 8 N 7.147325 4.915284 6.331648 4.781017 2.188708 9 N 9.349954 12.820867 15.763667 9.517932 11.034146 10 C 3.857811 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104544 6.358259 2.388550 3.834090 12 C 3.665456 2.949879 6.381481 2.403528 1.446949 13 C 5.007365 2.370545 4.134372 2.416536 2.905293 14 C 3.915886 4.121000 6.385369 2.803177 5.017307 15 C 1.749068 4.142585 7.824175 3.020893 4.294384 16 C 5.218509 1.352190 3.587912 3.733132 3.451364 17 C 6.245470 3.614341 3.609503 2.743426 3.663153 18 C 2.536987 6.242593 9.959078 4.387959 5.630775 19 C 6.522259 2.333582 2.342320 4.862854 4.493586 20 C 7.387962 4.108671 2.352906 4.131668 4.659335 21 C 5.947324 3.760065 6.057387 4.198782 1.342230 22 C 1.712244 5.992498 10.132496 5.132853 5.850353 23 C 7.481952 3.589845 1.337420 4.990098 4.985760 24 C 3.978312 7.617135 11.115701 5.177408 6.576554 25 C 7.068701 5.329441 6.576860 4.018812 2.086508 26 C 4.705983 8.707114 12.419512 6.546069 7.708910 27 C 4.969022 8.038253 11.052607 4.886113 6.641635 28 C 6.079707 9.978888 13.521092 7.463404 8.720340 29 C 6.287104 9.399064 12.272164 6.053621 7.789334 30 C 6.764804 10.295597 13.459754 7.256816 8.761284 31 C 8.190138 11.684648 14.718292 8.480239 9.995527 32 H 2.772008 2.352182 6.055208 3.300943 4.102424 33 H 3.282712 3.886761 7.436452 2.583463 2.072628 34 H 3.387930 2.295877 6.353746 3.350894 2.058493 35 H 4.374440 4.970758 6.948067 2.510094 5.175725 36 H 4.787460 3.943183 5.453858 3.084157 5.164523 37 H 3.825930 4.633448 7.067795 3.834427 5.931539 38 H 5.200572 4.596392 6.395970 0.976267 2.442348 39 H 6.451718 4.489805 4.497198 2.318146 3.865738 40 H 6.925036 2.571051 2.606560 5.835773 5.191501 41 H 8.343607 5.192482 2.594902 4.753175 5.460645 42 H 5.848570 3.374609 6.074823 4.870509 2.131696 43 H 2.448292 6.801333 11.091043 6.176849 6.673029 44 H 8.005505 6.333117 7.070922 4.614869 3.127565 45 H 4.438825 8.683312 12.657645 7.046663 7.962897 46 H 4.892590 7.415001 10.127133 3.951851 5.979577 47 H 6.782687 10.838719 14.515738 8.504367 9.630529 48 H 7.110080 9.876017 12.391707 6.205782 8.090217 6 7 8 9 10 6 N 0.000000 7 N 5.072813 0.000000 8 N 6.940233 2.254099 0.000000 9 N 7.604354 10.639912 12.636788 0.000000 10 C 3.217744 2.972540 4.483146 10.352314 0.000000 11 C 2.491190 4.450863 5.924991 10.035684 1.560337 12 C 3.555387 2.423311 3.604869 10.380192 1.545644 13 C 4.660359 3.414760 4.374842 11.797668 1.533370 14 C 3.017782 5.374523 7.003095 10.081428 2.547822 15 C 1.296631 4.883453 6.480954 8.863269 2.551359 16 C 5.511305 4.288398 4.629045 12.897886 2.575567 17 C 5.487195 3.711991 4.708100 12.192220 2.545281 18 C 1.375665 5.969226 7.734311 6.862216 4.425937 19 C 6.841577 5.211308 5.172814 14.195857 3.864704 20 C 6.822384 4.735160 5.242002 13.547019 3.840310 21 C 6.031519 2.196794 1.321494 12.226867 3.589335 22 C 2.312736 6.456870 7.925815 7.773998 4.803507 23 C 7.385289 5.374207 5.438698 14.469247 4.330206 24 C 2.450213 6.675050 8.575238 5.392867 5.530125 25 C 6.382061 1.323146 1.351902 11.680829 4.115543 26 C 3.739035 7.857676 9.650208 4.830780 6.820965 27 C 2.823189 6.465227 8.545216 4.833850 5.580637 28 C 4.872162 8.708606 10.569464 3.508803 7.915599 29 C 4.207666 7.471190 9.567444 3.511695 6.871274 30 C 5.065346 8.540703 10.536448 2.591367 7.943111 31 C 6.460390 9.668772 11.670300 1.162168 9.259469 32 H 3.327431 4.964962 6.078405 10.930333 2.143536 33 H 2.933268 2.723845 4.167111 9.396829 2.156988 34 H 4.027908 3.299636 3.917584 11.056631 2.192823 35 H 2.780314 5.274876 7.146443 9.288864 2.819907 36 H 4.054354 5.497430 6.953270 11.040907 2.762344 37 H 3.255322 6.380588 7.964580 10.132111 3.498197 38 H 3.765682 1.930767 4.058494 9.666387 1.931964 39 H 5.256044 3.571036 4.960643 11.487494 2.702495 40 H 7.574484 6.041669 5.717751 15.035872 4.728089 41 H 7.565542 5.319020 5.838988 13.959541 4.710706 42 H 6.380469 3.225883 2.149958 12.836809 3.995452 43 H 3.356148 7.313539 8.666738 7.746666 5.822782 44 H 7.088942 2.102278 2.147719 11.841889 4.951010 45 H 4.102513 8.277225 9.913744 5.632717 7.117901 46 H 2.438704 5.715735 7.875918 5.656007 4.791447 47 H 5.840026 9.661672 11.448264 3.487802 8.898015 48 H 4.837742 7.602690 9.758333 3.493153 7.195292 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074128 0.000000 15 C 1.504035 2.895966 3.866445 2.483986 0.000000 16 C 3.161111 3.095450 1.394543 3.839249 4.483237 17 C 3.559970 3.641992 1.396117 3.617950 4.908800 18 C 3.670325 4.422058 5.896728 4.272903 2.218035 19 C 4.437994 4.399613 2.449868 4.856639 5.819670 20 C 4.734100 4.806557 2.440365 4.676202 6.160445 21 C 4.890736 2.532265 3.596643 6.104867 5.421448 22 C 3.911260 4.560583 6.181610 4.754337 2.436683 23 C 5.066585 5.087674 2.796963 5.185874 6.520402 24 C 4.932974 5.536316 7.029432 5.321529 3.579920 25 C 5.633358 3.472238 4.210591 6.555707 6.139635 26 C 6.163796 6.680083 8.326396 6.593959 4.726975 27 C 5.207235 5.773489 7.034719 5.363756 4.112838 28 C 7.352837 7.802234 9.426209 7.666520 5.972774 29 C 6.568496 7.038885 8.302593 6.633420 5.497893 30 C 7.532608 7.964493 9.421636 7.689355 6.300909 31 C 8.906688 9.284980 10.719492 8.994720 7.711610 32 H 1.094934 2.821455 2.624951 2.153531 2.108754 33 H 2.799012 1.093227 3.462237 4.138175 2.571662 34 H 2.758719 1.090160 2.832791 4.230013 3.102879 35 H 2.161141 4.167663 3.546116 1.090867 2.735199 36 H 2.170873 4.236717 2.702653 1.093063 3.439531 37 H 2.163939 4.698978 4.014405 1.093096 2.718685 38 H 3.217230 2.403591 2.737853 3.769075 3.739955 39 H 3.742950 3.874246 2.127766 3.615116 4.931719 40 H 5.151446 5.082649 3.426008 5.639108 6.461145 41 H 5.616613 5.716586 3.426120 5.377863 7.018624 42 H 5.077128 2.872910 3.899629 6.379127 5.602053 43 H 4.946339 5.438189 7.182978 5.796190 3.496994 44 H 6.482404 4.455074 5.010484 7.271746 6.979131 45 H 6.352352 6.865286 8.598274 6.900667 4.858527 46 H 4.548556 5.164766 6.182667 4.602074 3.699439 47 H 8.294705 8.709969 10.413198 8.642018 6.871815 48 H 7.030915 7.466407 8.549209 6.963450 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630006 6.807179 0.000000 19 C 1.384363 2.782145 7.988792 0.000000 20 C 2.756790 1.390762 8.141355 2.423641 0.000000 21 C 3.714418 4.289730 6.801754 4.473740 4.969024 22 C 6.646065 7.284089 1.372708 7.997424 8.548292 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901092 7.784276 1.469617 9.252406 9.152957 25 C 4.857971 4.332344 7.233980 5.526183 5.056871 26 C 9.115672 9.143699 2.510216 10.480819 10.508667 27 C 8.093070 7.557330 2.478433 9.395458 8.929852 28 C 10.307753 10.134309 3.778591 11.665637 11.512531 29 C 9.412029 8.723534 3.757900 10.697283 10.085675 30 C 10.446921 9.952364 4.270877 11.770316 11.326912 31 C 11.791066 11.168580 5.700056 13.099985 12.533397 32 H 2.737664 3.837114 4.307424 3.962274 4.801893 33 H 4.133947 4.488783 3.596654 5.466076 5.744832 34 H 2.891819 4.132063 4.747555 4.171620 5.127130 35 H 4.570470 3.837339 4.077919 5.591388 4.993582 36 H 3.384768 2.985128 5.338998 4.164534 3.833077 37 H 4.554601 4.616769 4.296719 5.514035 5.563902 38 H 4.020755 2.915575 4.908681 5.078326 4.234398 39 H 3.349589 1.084259 6.596226 3.866306 2.150505 40 H 2.152655 3.865446 8.640544 1.083350 3.409542 41 H 3.840760 2.165719 8.911888 3.398744 1.084071 42 H 3.636431 4.776057 7.073111 4.322404 5.333921 43 H 7.563847 8.323449 2.218187 8.904283 9.574158 44 H 5.746580 4.884020 7.942173 6.309429 5.514151 45 H 9.242912 9.538829 2.743591 10.610032 10.877455 46 H 7.324396 6.592442 2.662020 8.582377 7.954140 47 H 11.242289 11.166725 4.655877 12.608757 12.543520 48 H 9.749154 8.803116 4.626057 10.979849 10.132388 21 22 23 24 25 21 C 0.000000 22 C 6.856620 0.000000 23 C 5.027904 8.836934 0.000000 24 C 7.787416 2.539047 9.789188 0.000000 25 C 2.085868 7.650964 5.590513 7.917899 0.000000 26 C 8.848112 3.031419 11.092074 1.401956 9.051546 27 C 7.923646 3.772246 9.741360 1.401714 7.697027 28 C 9.877344 4.413750 12.193214 2.423510 9.866043 29 C 9.055671 4.954799 10.973654 2.423491 8.635145 30 C 9.976550 5.219106 12.145578 2.801503 9.681279 31 C 11.199322 6.624802 13.414721 4.230702 10.752669 32 H 4.928898 4.214642 4.827462 5.685282 6.023751 33 H 3.209971 3.808735 6.128323 4.610684 3.867729 34 H 2.647307 4.569328 5.117021 6.005615 4.132810 35 H 6.379160 4.855175 5.742091 4.875785 6.502387 36 H 6.126877 5.779574 4.328566 6.383515 6.555507 37 H 6.988791 4.638183 5.938276 5.353288 7.576501 38 H 3.680182 5.649358 5.132898 5.589730 3.148863 39 H 4.686693 7.264704 3.374555 7.403909 4.290616 40 H 4.977118 8.498067 2.161357 9.968091 6.266641 41 H 5.762180 9.422128 2.143135 9.827699 5.533404 42 H 1.081279 6.921042 5.115343 8.175757 3.145668 43 H 7.592583 1.080552 9.807617 2.948251 8.455355 44 H 3.131122 8.473478 6.180149 8.485031 1.081269 45 H 9.019544 2.736431 11.338947 2.163181 9.450081 46 H 7.300105 4.031004 8.831036 2.144392 6.966540 47 H 10.741967 5.077026 13.186275 3.407542 10.790494 48 H 9.367832 5.896310 11.124337 3.407547 8.717624 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717378 3.719227 2.451973 2.453296 1.429200 32 H 6.807104 6.131719 8.072742 7.510001 8.386002 33 H 5.703828 4.896871 6.796916 6.133204 6.987153 34 H 7.040970 6.451402 8.255440 7.757319 8.577447 35 H 6.207854 4.664885 7.145783 5.849079 6.997466 36 H 7.674457 6.346995 8.729946 7.584143 8.696130 37 H 6.505764 5.547738 7.602097 6.796651 7.734556 38 H 6.919736 5.225774 7.767030 6.298232 7.501594 39 H 8.792640 6.997607 9.675236 8.071271 9.359612 40 H 11.137691 10.219857 12.371587 11.549128 12.566168 41 H 11.208168 9.474958 12.139387 10.552935 11.846579 42 H 9.168369 8.474651 10.279040 9.663554 10.509787 43 H 2.925932 4.318184 4.261152 5.319275 5.301287 44 H 9.617399 8.113505 10.319583 8.928783 10.008077 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302538 3.269920 0.000000 34 H 9.937636 2.607887 1.781051 0.000000 35 H 8.238935 3.058901 4.231629 4.727258 0.000000 36 H 9.973942 2.502293 4.707790 4.531773 1.776983 37 H 9.043407 2.480501 4.849417 4.872998 1.774873 38 H 8.666330 4.031618 2.575996 3.457050 3.462729 39 H 10.507100 4.290946 4.522606 4.588536 3.514727 40 H 13.922612 4.492902 6.144048 4.650471 6.467530 41 H 12.990129 5.778977 6.599613 6.129393 5.550845 42 H 11.779486 4.885476 3.598459 2.547987 6.810828 43 H 6.636513 5.149127 4.649642 5.350338 5.912329 44 H 10.981536 6.956382 4.760065 5.184858 7.099870 45 H 4.581505 6.841120 5.911987 7.062823 6.674332 46 H 4.600254 5.557910 4.405745 5.942713 3.805773 47 H 2.671529 8.953386 7.688234 9.097370 8.165963 48 H 2.673887 8.037977 6.623087 8.282092 6.066561 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969681 4.804740 0.000000 39 H 3.118175 4.670082 2.432359 0.000000 40 H 4.977630 6.169026 6.054522 4.949560 0.000000 41 H 4.493114 6.262723 4.787556 2.503785 4.296846 42 H 6.390132 7.160924 4.508419 5.347932 4.604115 43 H 6.817052 5.601261 6.642720 8.325659 9.336511 44 H 7.238826 8.323603 3.674287 4.678564 7.084046 45 H 7.987602 6.718165 7.449228 9.299770 11.177817 46 H 5.511978 4.933211 4.312680 5.976710 9.459304 47 H 9.717382 8.516752 8.798568 10.733983 13.276865 48 H 7.828200 7.209785 6.383681 8.044731 11.889726 41 42 43 44 45 41 H 0.000000 42 H 6.216105 0.000000 43 H 10.467250 7.585168 0.000000 44 H 5.802063 4.162224 9.279739 0.000000 45 H 11.648119 9.216781 2.267008 10.098642 0.000000 46 H 8.453407 7.915380 4.784090 7.358575 4.293677 47 H 13.191748 11.096642 4.714174 11.250882 2.456485 48 H 10.495468 10.065995 6.340640 8.890977 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757734 0.0628112 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735605268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1715. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2475 694. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1715. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2580 208. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000013 -0.000000762 -0.000000734 2 9 0.000000049 -0.000000851 -0.000000430 3 9 0.000000012 0.000000124 -0.000000240 4 8 0.000000002 0.000000415 0.000000075 5 7 -0.000000154 -0.000000612 0.000000760 6 7 0.000000073 0.000000160 -0.000000314 7 7 0.000000147 0.000000382 0.000001385 8 7 0.000000309 -0.000000022 0.000001667 9 7 -0.000000086 0.000001151 0.000000289 10 6 0.000000106 -0.000000109 0.000000036 11 6 0.000000046 -0.000000016 -0.000000452 12 6 -0.000000044 -0.000000441 0.000000341 13 6 -0.000000063 0.000000007 -0.000000250 14 6 0.000000166 0.000000170 -0.000000995 15 6 0.000000173 -0.000000561 -0.000000458 16 6 0.000000006 -0.000000513 0.000000086 17 6 -0.000000054 0.000000483 -0.000000059 18 6 -0.000000109 -0.000000264 -0.000000409 19 6 0.000000161 -0.000000374 -0.000000185 20 6 -0.000000080 0.000000498 -0.000000020 21 6 -0.000000203 -0.000000901 0.000001003 22 6 0.000000257 -0.000000897 -0.000000484 23 6 0.000000060 0.000000139 -0.000000440 24 6 0.000000083 0.000000063 -0.000000177 25 6 -0.000000912 -0.000000386 0.000001186 26 6 0.000000162 -0.000000202 -0.000000280 27 6 -0.000000032 0.000000617 -0.000000191 28 6 -0.000000055 0.000000078 -0.000000077 29 6 0.000000011 0.000000806 0.000000108 30 6 0.000000026 0.000000634 -0.000000036 31 6 -0.000000178 0.000000862 0.000000185 32 1 0.000000126 -0.000000431 -0.000000715 33 1 -0.000000037 -0.000000459 0.000000461 34 1 -0.000000017 -0.000000916 0.000000218 35 1 0.000000100 0.000000659 -0.000000764 36 1 0.000000131 0.000000426 -0.000000945 37 1 0.000000164 0.000000234 -0.000001276 38 1 -0.000000084 0.000000449 0.000000535 39 1 -0.000000032 0.000000784 0.000000135 40 1 0.000000060 -0.000000736 -0.000000383 41 1 -0.000000038 0.000000879 0.000000011 42 1 -0.000000156 -0.000001067 0.000001015 43 1 0.000000142 -0.000001036 -0.000000535 44 1 -0.000000247 0.000000246 0.000001825 45 1 0.000000074 -0.000000575 -0.000000436 46 1 -0.000000015 0.000000699 -0.000000040 47 1 0.000000031 -0.000000063 -0.000000179 48 1 -0.000000096 0.000001229 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001825 RMS 0.000000523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000063 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= -2.23D-11 DEPred=-1.44D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-9.14988390D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390895D-03 Skip linear search -- no minimum in search direction. 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 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 -0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 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D85 0.00233 -0.00000 0.00000 -0.00000 -0.00000 0.00233 D86 -3.13412 0.00000 0.00000 0.00000 0.00000 -3.13412 D87 3.13798 -0.00000 0.00000 -0.00001 -0.00001 3.13797 D88 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D89 -3.03442 -0.00000 0.00000 0.00000 0.00000 -3.03442 D90 0.10804 0.00000 0.00000 0.00000 0.00000 0.10804 D91 0.11334 0.00000 0.00000 0.00000 0.00000 0.11334 D92 -3.02738 0.00000 0.00000 0.00000 0.00000 -3.02738 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 0.00168 0.00000 0.00000 0.00000 0.00000 0.00168 D95 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D96 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D97 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D98 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D99 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D100 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D101 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D102 0.01473 0.00000 0.00000 0.00000 0.00000 0.01473 D103 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 0.00000 0.00000 -0.00000 -0.00000 3.13048 D112 -0.00704 0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.802919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740236 -1.726734 2.571933 2 9 0 -3.562983 -1.071728 1.753732 3 9 0 -7.004194 -1.083821 -1.411492 4 8 0 -0.860878 0.258419 -1.269413 5 7 0 -2.103434 2.031830 0.710577 6 7 0 1.541892 -1.033033 0.241345 7 7 0 -1.798951 2.729493 -0.403096 8 7 0 -3.482864 3.731128 0.711413 9 7 0 8.620900 0.986239 -1.665583 10 6 0 -1.547674 -0.221135 -0.144941 11 6 0 -0.889170 -1.576772 0.259131 12 6 0 -1.407272 0.798714 1.007973 13 6 0 -3.027267 -0.455960 -0.471874 14 6 0 -0.801485 -2.524480 -0.938166 15 6 0 0.471839 -1.400770 0.874598 16 6 0 -3.961824 -0.867180 0.477996 17 6 0 -3.505990 -0.269881 -1.770081 18 6 0 2.641009 -0.979583 1.066898 19 6 0 -5.299326 -1.084663 0.194711 20 6 0 -4.839767 -0.476107 -2.105832 21 6 0 -3.110397 2.639883 1.357012 22 6 0 2.392176 -1.322883 2.372484 23 6 0 -5.716760 -0.880294 -1.111854 24 6 0 3.933571 -0.568407 0.501219 25 6 0 -2.655839 3.736679 -0.357997 26 6 0 5.117449 -0.612718 1.250853 27 6 0 3.990419 -0.117226 -0.824679 28 6 0 6.322801 -0.213585 0.698916 29 6 0 5.191537 0.283522 -1.386914 30 6 0 6.367416 0.238947 -0.627052 31 6 0 7.609975 0.651031 -1.200502 32 1 0 -1.538714 -2.019648 1.021256 33 1 0 -0.345888 1.022460 1.144159 34 1 0 -1.815368 0.405585 1.939292 35 1 0 -0.137769 -2.107001 -1.696574 36 1 0 -1.789401 -2.680588 -1.379118 37 1 0 -0.406967 -3.493562 -0.621792 38 1 0 -1.036869 1.216791 -1.329817 39 1 0 -2.794845 0.038102 -2.528392 40 1 0 -5.988627 -1.401946 0.967914 41 1 0 -5.200522 -0.328860 -3.117457 42 1 0 -3.527667 2.261447 2.279962 43 1 0 3.074635 -1.355150 3.209623 44 1 0 -2.674800 4.499364 -1.124219 45 1 0 5.104022 -0.969978 2.275518 46 1 0 3.073656 -0.085937 -1.403035 47 1 0 7.234553 -0.252406 1.285444 48 1 0 5.227023 0.633219 -2.413305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429015 0.000000 3 F 8.732537 4.675545 0.000000 4 O 4.610893 4.267326 6.289843 0.000000 5 N 5.067337 3.584763 6.182871 2.934159 0.000000 6 N 2.560373 5.324336 8.704598 3.118259 4.785599 7 N 5.929269 4.713066 6.530909 2.781491 1.348967 8 N 7.147333 4.915310 6.331684 4.781024 2.188708 9 N 9.349953 12.820840 15.763669 9.517919 11.034072 10 C 3.857818 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358262 2.388551 3.834089 12 C 3.665467 2.949881 6.381479 2.403529 1.446949 13 C 5.007366 2.370545 4.134372 2.416537 2.905298 14 C 3.915878 4.121004 6.385384 2.803173 5.017308 15 C 1.749067 4.142575 7.824176 3.020898 4.294377 16 C 5.218503 1.352190 3.587912 3.733133 3.451372 17 C 6.245474 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242575 9.959077 4.387961 5.630747 19 C 6.522251 2.333582 2.342320 4.862855 4.493592 20 C 7.387963 4.108672 2.352906 4.131669 4.659338 21 C 5.947331 3.760089 6.057412 4.198787 1.342230 22 C 1.712244 5.992483 10.132492 5.132863 5.850345 23 C 7.481948 3.589845 1.337420 4.990099 4.985764 24 C 3.978311 7.617115 11.115701 5.177404 6.576510 25 C 7.068713 5.329455 6.576873 4.018813 2.086508 26 C 4.705983 8.707093 12.419511 6.546068 7.708870 27 C 4.969022 8.038231 11.052610 4.886101 6.641574 28 C 6.079707 9.978866 13.521092 7.463400 8.720290 29 C 6.287104 9.399041 12.272167 6.053607 7.789265 30 C 6.764803 10.295573 13.459755 7.256806 8.761220 31 C 8.190137 11.684622 14.718294 8.480227 9.995457 32 H 2.772005 2.352177 6.055205 3.300942 4.102427 33 H 3.282723 3.886760 7.436452 2.583467 2.072628 34 H 3.387939 2.295874 6.353738 3.350895 2.058493 35 H 4.374431 4.970764 6.948091 2.510093 5.175725 36 H 4.787454 3.943193 5.453877 3.084146 5.164526 37 H 3.825917 4.633447 7.067806 3.834425 5.931540 38 H 5.200586 4.596395 6.395972 0.976268 2.442347 39 H 6.451725 4.489805 4.497199 2.318145 3.865736 40 H 6.925025 2.571052 2.606559 5.835774 5.191509 41 H 8.343609 5.192482 2.594902 4.753175 5.460646 42 H 5.848575 3.374643 6.074857 4.870518 2.131697 43 H 2.448293 6.801317 11.091037 6.176862 6.673025 44 H 8.005517 6.333130 7.070936 4.614868 3.127565 45 H 4.438825 8.683293 12.657642 7.046667 7.962871 46 H 4.892590 7.414980 10.127137 3.951834 5.979511 47 H 6.782687 10.838697 14.515737 8.504365 9.630483 48 H 7.110079 9.875993 12.391711 6.205763 8.090139 6 7 8 9 10 6 N 0.000000 7 N 5.072784 0.000000 8 N 6.940199 2.254099 0.000000 9 N 7.604354 10.639836 12.636678 0.000000 10 C 3.217733 2.972540 4.483156 10.352294 0.000000 11 C 2.491190 4.450861 5.924998 10.035686 1.560337 12 C 3.555359 2.423311 3.604869 10.380140 1.545644 13 C 4.660355 3.414763 4.374865 11.797656 1.533371 14 C 3.017793 5.374520 7.003109 10.081450 2.547823 15 C 1.296632 4.883448 6.480948 8.863269 2.551358 16 C 5.511297 4.288403 4.629074 12.897870 2.575568 17 C 5.487198 3.711991 4.708123 12.192220 2.545282 18 C 1.375665 5.969202 7.734273 6.862216 4.425930 19 C 6.841572 5.211313 5.172849 14.195846 3.864705 20 C 6.822388 4.735161 5.242031 13.547023 3.840311 21 C 6.031485 2.196793 1.321494 12.226772 3.589344 22 C 2.312736 6.456868 7.925798 7.773997 4.803508 23 C 7.385289 5.374209 5.438732 14.469245 4.330207 24 C 2.450213 6.675009 8.575178 5.392867 5.530114 25 C 6.382030 1.323146 1.351902 11.680734 4.115546 26 C 3.739035 7.857641 9.650149 4.830780 6.820956 27 C 2.823189 6.465165 8.545137 4.833850 5.580620 28 C 4.872162 8.708559 10.569389 3.508802 7.915587 29 C 4.207666 7.471118 9.567350 3.511695 6.871254 30 C 5.065346 8.540640 10.536357 2.591367 7.943094 31 C 6.460390 9.668700 11.670197 1.162168 9.259450 32 H 3.327432 4.964962 6.078417 10.930335 2.143536 33 H 2.933230 2.723849 4.167105 9.396768 2.156988 34 H 4.027882 3.299636 3.917584 11.056581 2.192821 35 H 2.780323 5.274873 7.146454 9.288885 2.819909 36 H 4.054362 5.497426 6.953290 11.040927 2.762342 37 H 3.255343 6.380585 7.964592 10.132152 3.498196 38 H 3.765669 1.930764 4.058497 9.666354 1.931964 39 H 5.256049 3.571032 4.960660 11.487499 2.702495 40 H 7.574478 6.041676 5.717788 15.035858 4.728090 41 H 7.565550 5.319019 5.839015 13.959553 4.710707 42 H 6.380437 3.225883 2.149958 12.836711 3.995465 43 H 3.356149 7.313542 8.666722 7.746663 5.822785 44 H 7.088912 2.102278 2.147719 11.841789 4.951011 45 H 4.102512 8.277203 9.913699 5.632716 7.117896 46 H 2.438704 5.715665 7.875838 5.656007 4.791426 47 H 5.840027 9.661629 11.448190 3.487801 8.898004 48 H 4.837743 7.602606 9.758228 3.493153 7.195270 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522310 2.527556 0.000000 14 C 1.529497 3.898467 3.074135 0.000000 15 C 1.504035 2.895958 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394543 3.839257 4.483233 17 C 3.559973 3.641991 1.396117 3.617961 4.908804 18 C 3.670325 4.422034 5.896724 4.272910 2.218035 19 C 4.437995 4.399612 2.449868 4.856650 5.819666 20 C 4.734103 4.806555 2.440365 4.676216 6.160448 21 C 4.890743 2.532265 3.596662 6.104880 5.421440 22 C 3.911260 4.560578 6.181609 4.754336 2.436683 23 C 5.066587 5.087673 2.796963 5.185888 6.520402 24 C 4.932975 5.536282 7.029426 5.321542 3.579921 25 C 5.633359 3.472238 4.210600 6.555710 6.139630 26 C 6.163796 6.680053 8.326390 6.593969 4.726975 27 C 5.207237 5.773442 7.034710 5.363777 4.112839 28 C 7.352837 7.802198 9.426201 7.666533 5.972774 29 C 6.568497 7.038834 8.302583 6.633443 5.497893 30 C 7.532609 7.964447 9.421627 7.689374 6.300909 31 C 8.906689 9.284930 10.719481 8.994741 7.711610 32 H 1.094934 2.821457 2.624947 2.153531 2.108753 33 H 2.799006 1.093227 3.462237 4.138168 2.571651 34 H 2.758716 1.090160 2.832786 4.230012 3.102870 35 H 2.161141 4.167660 3.546128 1.090867 2.735198 36 H 2.170873 4.236717 2.702660 1.093063 3.439532 37 H 2.163939 4.698976 4.014408 1.093096 2.718687 38 H 3.217230 2.403591 2.737855 3.769072 3.739956 39 H 3.742953 3.874244 2.127765 3.615124 4.931725 40 H 5.151446 5.082649 3.426008 5.639119 6.461140 41 H 5.616617 5.716585 3.426120 5.377878 7.018630 42 H 5.077139 2.872911 3.899654 6.379146 5.602046 43 H 4.946339 5.438187 7.182978 5.796188 3.496994 44 H 6.482404 4.455074 5.010492 7.271747 6.979126 45 H 6.352351 6.865267 8.598270 6.900671 4.858527 46 H 4.548558 5.164715 6.182657 4.602099 3.699440 47 H 8.294705 8.709935 10.413191 8.642029 6.871815 48 H 7.030917 7.466351 8.549197 6.963477 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629996 6.807182 0.000000 19 C 1.384363 2.782145 7.988784 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714443 4.289748 6.801718 4.473768 4.969045 22 C 6.646057 7.284094 1.372708 7.997415 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901080 7.784278 1.469617 9.252397 9.152961 25 C 4.857984 4.332351 7.233951 5.526197 5.056881 26 C 9.115660 9.143702 2.510216 10.480810 10.508670 27 C 8.093057 7.557331 2.478433 9.395449 8.929857 28 C 10.307740 10.134310 3.778591 11.665626 11.512535 29 C 9.412015 8.723534 3.757901 10.697274 10.085680 30 C 10.446906 9.952365 4.270877 11.770306 11.326917 31 C 11.791050 11.168581 5.700055 13.099974 12.533402 32 H 2.737659 3.837111 4.307424 3.962269 4.801891 33 H 4.133946 4.488785 3.596623 5.466075 5.744833 34 H 2.891814 4.132058 4.747532 4.171614 5.127124 35 H 4.570482 3.837359 4.077923 5.591405 4.993605 36 H 3.384781 2.985136 5.339003 4.164551 3.833090 37 H 4.554604 4.616777 4.296734 5.514041 5.563913 38 H 4.020758 2.915577 4.908674 5.078329 4.234400 39 H 3.349589 1.084259 6.596233 3.866306 2.150506 40 H 2.152655 3.865446 8.640533 1.083350 3.409542 41 H 3.840761 2.165719 8.911895 3.398744 1.084071 42 H 3.636465 4.776080 7.073073 4.322441 5.333948 43 H 7.563838 8.323454 2.218187 8.904273 9.574160 44 H 5.746593 4.884027 7.942146 6.309444 5.514161 45 H 9.242901 9.538832 2.743590 10.610022 10.877457 46 H 7.324384 6.592443 2.662021 8.582370 7.954145 47 H 11.242276 11.166727 4.655877 12.608746 12.543524 48 H 9.749140 8.803115 4.626057 10.979840 10.132394 21 22 23 24 25 21 C 0.000000 22 C 6.856603 0.000000 23 C 5.027929 8.836930 0.000000 24 C 7.787361 2.539047 9.789186 0.000000 25 C 2.085868 7.650958 5.590526 7.917850 0.000000 26 C 8.848058 3.031419 11.092072 1.401956 9.051501 27 C 7.923573 3.772246 9.741359 1.401714 7.696956 28 C 9.877276 4.413749 12.193212 2.423510 9.865983 29 C 9.055588 4.954798 10.973653 2.423491 8.635061 30 C 9.976469 5.219105 12.145577 2.801503 9.681201 31 C 11.199232 6.624801 13.414719 4.230702 10.752580 32 H 4.928909 4.214641 4.827458 5.685283 6.023754 33 H 3.209964 3.808728 6.128322 4.610640 3.867730 34 H 2.647307 4.569320 5.117014 6.005582 4.132810 35 H 6.379170 4.855172 5.742112 4.875795 6.502389 36 H 6.126896 5.779574 4.328583 6.383525 6.555511 37 H 6.988802 4.638183 5.938285 5.353313 7.576504 38 H 3.680185 5.649365 5.132900 5.589713 3.148863 39 H 4.686705 7.264713 3.374555 7.403916 4.290619 40 H 4.977147 8.498055 2.161358 9.968079 6.266657 41 H 5.762199 9.422133 2.143135 9.827708 5.533411 42 H 1.081279 6.921020 5.115377 8.175699 3.145668 43 H 7.592567 1.080552 9.807613 2.948251 8.455352 44 H 3.131122 8.473473 6.180162 8.484982 1.081269 45 H 9.019502 2.736430 11.338944 2.163181 9.450051 46 H 7.300032 4.031004 8.831036 2.144392 6.966464 47 H 10.741901 5.077025 13.186272 3.407542 10.790438 48 H 9.367740 5.896309 11.124337 3.407547 8.717526 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807105 6.131721 8.072743 7.510004 8.386004 33 H 5.703792 4.896812 6.796871 6.133142 6.987097 34 H 7.040940 6.451359 8.255404 7.757272 8.577403 35 H 6.207860 4.664906 7.145793 5.849102 6.997484 36 H 7.674465 6.347012 8.729957 7.584162 8.696146 37 H 6.505785 5.547777 7.602125 6.796692 7.734593 38 H 6.919725 5.225743 7.767012 6.298197 7.501565 39 H 8.792647 6.997612 9.675243 8.071276 9.359618 40 H 11.137678 10.219847 12.371573 11.549116 12.566155 41 H 11.208177 9.474968 12.139397 10.552946 11.846590 42 H 9.168310 8.474579 10.278969 9.663471 10.509705 43 H 2.925931 4.318183 4.261150 5.319273 5.301286 44 H 9.617354 8.113432 10.319522 8.928695 10.007996 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302479 3.269918 0.000000 34 H 9.937588 2.607888 1.781051 0.000000 35 H 8.238954 3.058901 4.231620 4.727255 0.000000 36 H 9.973960 2.502295 4.707784 4.531774 1.776983 37 H 9.043447 2.480500 4.849410 4.872996 1.774874 38 H 8.666298 4.031617 2.576001 3.457049 3.462728 39 H 10.507105 4.290944 4.522608 4.588531 3.514746 40 H 13.922598 4.492898 6.144047 4.650466 6.467545 41 H 12.990140 5.778975 6.599615 6.129387 5.550870 42 H 11.779395 4.885494 3.598451 2.547989 6.810843 43 H 6.636511 5.149126 4.649640 5.350333 5.912324 44 H 10.981443 6.956384 4.760066 5.184858 7.099872 45 H 4.581505 6.841120 5.911962 7.062803 6.674332 46 H 4.600254 5.557912 4.405681 5.942668 3.805800 47 H 2.671529 8.953388 7.688194 9.097337 8.165971 48 H 2.673887 8.037979 6.623020 8.282040 6.066589 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969673 4.804738 0.000000 39 H 3.118176 4.670090 2.432359 0.000000 40 H 4.977648 6.169031 6.054525 4.949560 0.000000 41 H 4.493127 6.262735 4.787557 2.503785 4.296846 42 H 6.390160 7.160940 4.508424 5.347949 4.604155 43 H 6.817050 5.601258 6.642730 8.325668 9.336497 44 H 7.238828 8.323604 3.674286 4.678565 7.084062 45 H 7.987605 6.718176 7.449224 9.299778 11.177803 46 H 5.511997 4.933254 4.312641 5.976714 9.459295 47 H 9.717392 8.516776 8.798553 10.733990 13.276850 48 H 7.828223 7.209833 6.383638 8.044735 11.889716 41 42 43 44 45 41 H 0.000000 42 H 6.216130 0.000000 43 H 10.467255 7.585145 0.000000 44 H 5.802071 4.162224 9.279737 0.000000 45 H 11.648126 9.216733 2.267007 10.098613 0.000000 46 H 8.453418 7.915310 4.784090 7.358497 4.293678 47 H 13.191757 11.096571 4.714173 11.250825 2.456485 48 H 10.495480 10.065906 6.340639 8.890873 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757726 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741520375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2318 1848. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1448 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000279 -0.000001180 -0.000000545 2 9 0.000000121 -0.000000911 -0.000000191 3 9 0.000000061 0.000000126 -0.000000280 4 8 -0.000000099 0.000000443 0.000000226 5 7 -0.000000048 -0.000000150 0.000000957 6 7 0.000000047 -0.000000210 -0.000000455 7 7 -0.000000603 -0.000000408 0.000000709 8 7 -0.000000878 -0.000001057 0.000001258 9 7 -0.000000095 0.000001118 0.000000261 10 6 -0.000000095 0.000000033 -0.000000078 11 6 0.000000137 -0.000000297 -0.000000640 12 6 -0.000000032 -0.000000483 0.000000388 13 6 0.000000097 -0.000000006 0.000000071 14 6 0.000000089 0.000000448 -0.000000821 15 6 -0.000000007 -0.000000010 -0.000000538 16 6 0.000000094 -0.000000322 -0.000000545 17 6 0.000000019 0.000000448 0.000000047 18 6 0.000000249 -0.000000263 -0.000000346 19 6 -0.000000036 -0.000000400 -0.000000392 20 6 0.000000056 0.000000533 -0.000000108 21 6 -0.000000022 -0.000000453 0.000001239 22 6 -0.000000041 -0.000000596 -0.000000513 23 6 -0.000000009 0.000000033 0.000000030 24 6 -0.000000010 0.000000001 -0.000000309 25 6 0.000000638 0.000000483 0.000001986 26 6 -0.000000059 -0.000000161 -0.000000275 27 6 0.000000006 0.000000471 0.000000049 28 6 0.000000093 0.000000120 -0.000000216 29 6 -0.000000099 0.000000852 0.000000016 30 6 -0.000000086 0.000000579 0.000000091 31 6 0.000000052 0.000000936 0.000000139 32 1 0.000000136 -0.000000539 -0.000000701 33 1 -0.000000059 -0.000000456 0.000000406 34 1 0.000000020 -0.000000779 0.000000228 35 1 0.000000079 0.000000611 -0.000000760 36 1 0.000000124 0.000000410 -0.000000963 37 1 0.000000211 0.000000185 -0.000001297 38 1 -0.000000110 0.000000445 0.000000503 39 1 -0.000000064 0.000000809 0.000000061 40 1 0.000000123 -0.000000709 -0.000000416 41 1 -0.000000036 0.000000882 -0.000000016 42 1 -0.000000046 -0.000001090 0.000000903 43 1 0.000000107 -0.000001054 -0.000000520 44 1 -0.000000332 0.000000282 0.000001763 45 1 0.000000101 -0.000000570 -0.000000392 46 1 -0.000000033 0.000000721 -0.000000049 47 1 0.000000027 -0.000000078 -0.000000172 48 1 -0.000000067 0.000001213 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001986 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000515 RMS 0.000000075 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= 4.14D-11 DEPred=-1.80D-11 R=-2.30D+00 Trust test=-2.30D+00 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.41552962D-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= 2.34390882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 0.00000 0.00000 0.00000 0.00000 1.94474 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 -0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 -0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 -0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05250 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 -0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92267 0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 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2.10118 A77 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00001 0.00001 0.00640 D2 3.12694 0.00000 0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 -0.00000 0.00000 -0.00001 -0.00001 -0.00466 D4 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D5 -2.79238 -0.00000 0.00000 -0.00000 -0.00000 -2.79238 D6 -0.71241 0.00000 0.00000 -0.00000 -0.00000 -0.71241 D7 1.41114 0.00000 0.00000 -0.00000 -0.00000 1.41114 D8 3.10118 0.00000 0.00000 -0.00000 -0.00000 3.10118 D9 0.00207 0.00000 0.00000 0.00001 0.00001 0.00208 D10 -0.99655 -0.00000 0.00000 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0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.447358D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740243 -1.726692 2.571945 2 9 0 -3.562993 -1.071732 1.753725 3 9 0 -7.004174 -1.083845 -1.411531 4 8 0 -0.860873 0.258452 -1.269389 5 7 0 -2.103467 2.031835 0.710601 6 7 0 1.541901 -1.033024 0.241348 7 7 0 -1.798982 2.729512 -0.403063 8 7 0 -3.482938 3.731100 0.711423 9 7 0 8.620923 0.986163 -1.665617 10 6 0 -1.547674 -0.221116 -0.144926 11 6 0 -0.889163 -1.576751 0.259140 12 6 0 -1.407290 0.798727 1.007995 13 6 0 -3.027262 -0.455951 -0.471873 14 6 0 -0.801474 -2.524453 -0.938162 15 6 0 0.471845 -1.400746 0.874606 16 6 0 -3.961824 -0.867183 0.477986 17 6 0 -3.505975 -0.269872 -1.770084 18 6 0 2.641019 -0.979568 1.066900 19 6 0 -5.299322 -1.084677 0.194688 20 6 0 -4.839747 -0.476109 -2.105849 21 6 0 -3.110456 2.639860 1.357023 22 6 0 2.392183 -1.322847 2.372491 23 6 0 -5.716745 -0.880308 -1.111880 24 6 0 3.933583 -0.568409 0.501215 25 6 0 -2.655887 3.736683 -0.357967 26 6 0 5.117461 -0.612715 1.250849 27 6 0 3.990435 -0.117252 -0.824691 28 6 0 6.322815 -0.213601 0.698905 29 6 0 5.191555 0.283478 -1.386934 30 6 0 6.367433 0.238908 -0.627072 31 6 0 7.609996 0.650972 -1.200529 32 1 0 -1.538704 -2.019635 1.021263 33 1 0 -0.345909 1.022487 1.144186 34 1 0 -1.815385 0.405589 1.939310 35 1 0 -0.137764 -2.106966 -1.696570 36 1 0 -1.789390 -2.680569 -1.379111 37 1 0 -0.406946 -3.493534 -0.621793 38 1 0 -1.036874 1.216823 -1.329790 39 1 0 -2.794826 0.038121 -2.528388 40 1 0 -5.988627 -1.401969 0.967884 41 1 0 -5.200493 -0.328862 -3.117476 42 1 0 -3.527734 2.261406 2.279961 43 1 0 3.074642 -1.355107 3.209630 44 1 0 -2.674852 4.499374 -1.124183 45 1 0 5.104032 -0.969956 2.275521 46 1 0 3.073671 -0.085967 -1.403048 47 1 0 7.234567 -0.252417 1.285433 48 1 0 5.227042 0.633157 -2.413331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429028 0.000000 3 F 8.732545 4.675546 0.000000 4 O 4.610880 4.267325 6.289843 0.000000 5 N 5.067328 3.584753 6.182867 2.934159 0.000000 6 N 2.560374 5.324352 8.704596 3.118262 4.785632 7 N 5.929257 4.713058 6.530905 2.781493 1.348967 8 N 7.147328 4.915282 6.331646 4.781017 2.188708 9 N 9.349954 12.820867 15.763666 9.517931 11.034147 10 C 3.857812 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104544 6.358259 2.388551 3.834090 12 C 3.665458 2.949879 6.381481 2.403527 1.446949 13 C 5.007366 2.370545 4.134372 2.416536 2.905293 14 C 3.915886 4.121000 6.385368 2.803177 5.017307 15 C 1.749068 4.142586 7.824176 3.020893 4.294385 16 C 5.218511 1.352190 3.587912 3.733132 3.451364 17 C 6.245471 3.614341 3.609503 2.743426 3.663152 18 C 2.536987 6.242594 9.959079 4.387959 5.630776 19 C 6.522260 2.333582 2.342320 4.862854 4.493585 20 C 7.387963 4.108671 2.352906 4.131668 4.659335 21 C 5.947327 3.760064 6.057386 4.198782 1.342230 22 C 1.712244 5.992500 10.132496 5.132852 5.850354 23 C 7.481954 3.589845 1.337420 4.990098 4.985759 24 C 3.978311 7.617136 11.115701 5.177407 6.576556 25 C 7.068703 5.329441 6.576860 4.018813 2.086508 26 C 4.705983 8.707115 12.419512 6.546068 7.708911 27 C 4.969022 8.038254 11.052606 4.886112 6.641636 28 C 6.079707 9.978889 13.521092 7.463404 8.720341 29 C 6.287104 9.399065 12.272163 6.053621 7.789335 30 C 6.764804 10.295598 13.459753 7.256815 8.761285 31 C 8.190138 11.684648 14.718291 8.480238 9.995528 32 H 2.772008 2.352183 6.055209 3.300943 4.102423 33 H 3.282714 3.886761 7.436452 2.583463 2.072628 34 H 3.387932 2.295877 6.353746 3.350894 2.058493 35 H 4.374439 4.970758 6.948066 2.510094 5.175726 36 H 4.787459 3.943182 5.453857 3.084157 5.164522 37 H 3.825929 4.633448 7.067794 3.834427 5.931539 38 H 5.200573 4.596392 6.395970 0.976267 2.442348 39 H 6.451719 4.489805 4.497199 2.318145 3.865738 40 H 6.925038 2.571051 2.606560 5.835773 5.191500 41 H 8.343608 5.192482 2.594902 4.753175 5.460645 42 H 5.848573 3.374608 6.074822 4.870509 2.131696 43 H 2.448292 6.801334 11.091044 6.176849 6.673031 44 H 8.005507 6.333117 7.070922 4.614869 3.127565 45 H 4.438825 8.683314 12.657645 7.046663 7.962899 46 H 4.892590 7.415002 10.127132 3.951851 5.979578 47 H 6.782687 10.838721 14.515738 8.504367 9.630530 48 H 7.110080 9.876017 12.391705 6.205781 8.090218 6 7 8 9 10 6 N 0.000000 7 N 5.072814 0.000000 8 N 6.940235 2.254099 0.000000 9 N 7.604354 10.639913 12.636790 0.000000 10 C 3.217744 2.972540 4.483146 10.352313 0.000000 11 C 2.491190 4.450863 5.924991 10.035685 1.560337 12 C 3.555389 2.423311 3.604869 10.380192 1.545644 13 C 4.660359 3.414759 4.374841 11.797667 1.533370 14 C 3.017782 5.374523 7.003094 10.081428 2.547822 15 C 1.296631 4.883454 6.480955 8.863269 2.551359 16 C 5.511306 4.288397 4.629043 12.897886 2.575567 17 C 5.487195 3.711991 4.708098 12.192219 2.545281 18 C 1.375665 5.969227 7.734313 6.862216 4.425937 19 C 6.841577 5.211307 5.172812 14.195857 3.864704 20 C 6.822383 4.735159 5.242000 13.547017 3.840310 21 C 6.031520 2.196794 1.321494 12.226869 3.589335 22 C 2.312736 6.456871 7.925817 7.773998 4.803507 23 C 7.385289 5.374205 5.438696 14.469246 4.330206 24 C 2.450213 6.675051 8.575240 5.392867 5.530126 25 C 6.382062 1.323146 1.351902 11.680829 4.115544 26 C 3.739035 7.857677 9.650210 4.830780 6.820965 27 C 2.823189 6.465229 8.545218 4.833850 5.580637 28 C 4.872162 8.708607 10.569466 3.508803 7.915599 29 C 4.207666 7.471191 9.567446 3.511695 6.871273 30 C 5.065346 8.540704 10.536450 2.591367 7.943111 31 C 6.460390 9.668772 11.670301 1.162168 9.259469 32 H 3.327431 4.964962 6.078404 10.930333 2.143536 33 H 2.933270 2.723845 4.167111 9.396829 2.156988 34 H 4.027909 3.299636 3.917584 11.056631 2.192823 35 H 2.780314 5.274876 7.146442 9.288864 2.819907 36 H 4.054354 5.497429 6.953268 11.040907 2.762344 37 H 3.255322 6.380588 7.964579 10.132111 3.498196 38 H 3.765683 1.930767 4.058494 9.666387 1.931964 39 H 5.256043 3.571036 4.960642 11.487492 2.702495 40 H 7.574485 6.041668 5.717749 15.035872 4.728089 41 H 7.565542 5.319019 5.838986 13.959539 4.710706 42 H 6.380471 3.225883 2.149958 12.836810 3.995452 43 H 3.356148 7.313541 8.666741 7.746666 5.822782 44 H 7.088943 2.102278 2.147719 11.841889 4.951010 45 H 4.102513 8.277226 9.913747 5.632717 7.117901 46 H 2.438704 5.715736 7.875920 5.656007 4.791447 47 H 5.840027 9.661673 11.448266 3.487802 8.898015 48 H 4.837742 7.602691 9.758335 3.493153 7.195292 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074127 0.000000 15 C 1.504035 2.895967 3.866445 2.483986 0.000000 16 C 3.161112 3.095450 1.394543 3.839248 4.483238 17 C 3.559970 3.641992 1.396117 3.617949 4.908800 18 C 3.670325 4.422059 5.896729 4.272903 2.218035 19 C 4.437994 4.399613 2.449868 4.856638 5.819670 20 C 4.734099 4.806557 2.440365 4.676201 6.160444 21 C 4.890736 2.532265 3.596642 6.104867 5.421448 22 C 3.911260 4.560584 6.181611 4.754337 2.436683 23 C 5.066585 5.087674 2.796963 5.185873 6.520402 24 C 4.932974 5.536318 7.029432 5.321530 3.579920 25 C 5.633358 3.472237 4.210591 6.555708 6.139636 26 C 6.163796 6.680084 8.326396 6.593959 4.726975 27 C 5.207235 5.773490 7.034719 5.363756 4.112838 28 C 7.352837 7.802235 9.426209 7.666520 5.972774 29 C 6.568496 7.038886 8.302593 6.633420 5.497893 30 C 7.532608 7.964494 9.421636 7.689355 6.300909 31 C 8.906688 9.284980 10.719491 8.994720 7.711610 32 H 1.094934 2.821455 2.624951 2.153531 2.108754 33 H 2.799012 1.093227 3.462237 4.138175 2.571663 34 H 2.758719 1.090160 2.832791 4.230013 3.102880 35 H 2.161141 4.167663 3.546115 1.090867 2.735199 36 H 2.170873 4.236717 2.702652 1.093063 3.439531 37 H 2.163939 4.698978 4.014404 1.093096 2.718685 38 H 3.217230 2.403591 2.737853 3.769075 3.739955 39 H 3.742950 3.874246 2.127766 3.615115 4.931718 40 H 5.151446 5.082649 3.426008 5.639107 6.461146 41 H 5.616612 5.716586 3.426120 5.377862 7.018624 42 H 5.077128 2.872910 3.899628 6.379126 5.602054 43 H 4.946339 5.438190 7.182979 5.796190 3.496994 44 H 6.482404 4.455074 5.010484 7.271746 6.979131 45 H 6.352352 6.865287 8.598274 6.900668 4.858528 46 H 4.548556 5.164767 6.182666 4.602074 3.699439 47 H 8.294705 8.709970 10.413198 8.642018 6.871815 48 H 7.030915 7.466408 8.549208 6.963450 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630006 6.807178 0.000000 19 C 1.384363 2.782145 7.988793 0.000000 20 C 2.756790 1.390762 8.141355 2.423641 0.000000 21 C 3.714417 4.289729 6.801756 4.473739 4.969024 22 C 6.646066 7.284089 1.372708 7.997425 8.548292 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901092 7.784275 1.469617 9.252406 9.152957 25 C 4.857971 4.332345 7.233981 5.526183 5.056872 26 C 9.115673 9.143698 2.510216 10.480820 10.508666 27 C 8.093070 7.557329 2.478433 9.395457 8.929851 28 C 10.307754 10.134308 3.778591 11.665637 11.512530 29 C 9.412029 8.723532 3.757900 10.697283 10.085674 30 C 10.446921 9.952363 4.270877 11.770316 11.326911 31 C 11.791066 11.168579 5.700056 13.099985 12.533396 32 H 2.737664 3.837114 4.307425 3.962274 4.801894 33 H 4.133947 4.488783 3.596656 5.466076 5.744832 34 H 2.891819 4.132063 4.747557 4.171621 5.127130 35 H 4.570469 3.837338 4.077919 5.591387 4.993581 36 H 3.384767 2.985127 5.338998 4.164533 3.833075 37 H 4.554601 4.616768 4.296719 5.514034 5.563901 38 H 4.020755 2.915575 4.908681 5.078326 4.234398 39 H 3.349589 1.084259 6.596225 3.866306 2.150505 40 H 2.152655 3.865446 8.640544 1.083350 3.409542 41 H 3.840760 2.165719 8.911887 3.398744 1.084071 42 H 3.636430 4.776056 7.073114 4.322403 5.333920 43 H 7.563848 8.323449 2.218187 8.904284 9.574158 44 H 5.746580 4.884021 7.942174 6.309429 5.514151 45 H 9.242913 9.538828 2.743591 10.610033 10.877454 46 H 7.324396 6.592441 2.662020 8.582377 7.954139 47 H 11.242290 11.166724 4.655877 12.608757 12.543519 48 H 9.749154 8.803114 4.626057 10.979848 10.132387 21 22 23 24 25 21 C 0.000000 22 C 6.856622 0.000000 23 C 5.027903 8.836934 0.000000 24 C 7.787418 2.539048 9.789187 0.000000 25 C 2.085868 7.650965 5.590514 7.917900 0.000000 26 C 8.848114 3.031420 11.092074 1.401956 9.051546 27 C 7.923647 3.772246 9.741359 1.401714 7.697028 28 C 9.877346 4.413750 12.193214 2.423510 9.866044 29 C 9.055673 4.954799 10.973653 2.423491 8.635146 30 C 9.976552 5.219106 12.145578 2.801503 9.681279 31 C 11.199323 6.624802 13.414720 4.230702 10.752669 32 H 4.928898 4.214642 4.827462 5.685282 6.023751 33 H 3.209971 3.808737 6.128323 4.610685 3.867728 34 H 2.647307 4.569329 5.117021 6.005616 4.132810 35 H 6.379160 4.855175 5.742089 4.875785 6.502387 36 H 6.126876 5.779574 4.328565 6.383515 6.555507 37 H 6.988791 4.638183 5.938274 5.353288 7.576502 38 H 3.680182 5.649358 5.132897 5.589729 3.148864 39 H 4.686693 7.264703 3.374555 7.403908 4.290617 40 H 4.977116 8.498068 2.161357 9.968091 6.266641 41 H 5.762180 9.422127 2.143135 9.827698 5.533405 42 H 1.081279 6.921044 5.115342 8.175759 3.145668 43 H 7.592585 1.080552 9.807618 2.948251 8.455356 44 H 3.131122 8.473478 6.180149 8.485032 1.081269 45 H 9.019546 2.736431 11.338948 2.163181 9.450082 46 H 7.300106 4.031004 8.831035 2.144392 6.966541 47 H 10.741968 5.077026 13.186275 3.407542 10.790494 48 H 9.367833 5.896310 11.124335 3.407547 8.717625 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717378 3.719227 2.451973 2.453296 1.429200 32 H 6.807104 6.131719 8.072742 7.510001 8.386002 33 H 5.703830 4.896873 6.796917 6.133206 6.987154 34 H 7.040971 6.451403 8.255441 7.757320 8.577448 35 H 6.207854 4.664885 7.145783 5.849079 6.997467 36 H 7.674458 6.346995 8.729946 7.584143 8.696130 37 H 6.505765 5.547738 7.602098 6.796651 7.734557 38 H 6.919736 5.225774 7.767029 6.298231 7.501593 39 H 8.792639 6.997605 9.675234 8.071269 9.359611 40 H 11.137691 10.219858 12.371588 11.549128 12.566168 41 H 11.208167 9.474956 12.139386 10.552933 11.846578 42 H 9.168371 8.474652 10.279043 9.663556 10.509789 43 H 2.925932 4.318184 4.261152 5.319275 5.301287 44 H 9.617399 8.113506 10.319583 8.928783 10.008078 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302539 3.269920 0.000000 34 H 9.937636 2.607887 1.781051 0.000000 35 H 8.238936 3.058901 4.231630 4.727258 0.000000 36 H 9.973942 2.502293 4.707790 4.531773 1.776983 37 H 9.043408 2.480501 4.849417 4.872998 1.774873 38 H 8.666329 4.031618 2.575996 3.457050 3.462729 39 H 10.507098 4.290947 4.522606 4.588536 3.514726 40 H 13.922612 4.492902 6.144048 4.650471 6.467529 41 H 12.990127 5.778977 6.599613 6.129394 5.550843 42 H 11.779488 4.885476 3.598460 2.547987 6.810827 43 H 6.636513 5.149127 4.649644 5.350339 5.912329 44 H 10.981536 6.956382 4.760065 5.184858 7.099871 45 H 4.581505 6.841120 5.911988 7.062824 6.674332 46 H 4.600254 5.557910 4.405746 5.942714 3.805772 47 H 2.671529 8.953387 7.688235 9.097371 8.165963 48 H 2.673887 8.037977 6.623088 8.282093 6.066561 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969681 4.804740 0.000000 39 H 3.118174 4.670081 2.432359 0.000000 40 H 4.977629 6.169025 6.054522 4.949560 0.000000 41 H 4.493113 6.262721 4.787555 2.503785 4.296846 42 H 6.390130 7.160923 4.508419 5.347932 4.604114 43 H 6.817052 5.601261 6.642720 8.325658 9.336512 44 H 7.238826 8.323603 3.674288 4.678564 7.084045 45 H 7.987602 6.718165 7.449227 9.299769 11.177818 46 H 5.511977 4.933210 4.312680 5.976708 9.459303 47 H 9.717382 8.516752 8.798568 10.733981 13.276866 48 H 7.828200 7.209786 6.383680 8.044729 11.889726 41 42 43 44 45 41 H 0.000000 42 H 6.216104 0.000000 43 H 10.467250 7.585171 0.000000 44 H 5.802063 4.162224 9.279740 0.000000 45 H 11.648118 9.216783 2.267008 10.098643 0.000000 46 H 8.453405 7.915381 4.784090 7.358576 4.293677 47 H 13.191746 11.096644 4.714174 11.250882 2.456485 48 H 10.495466 10.065997 6.340640 8.890977 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757733 0.0628112 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735161357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2796. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2318 1848. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3168. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1545 438. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 -0.000000035 -0.000000623 -0.000000701 2 9 0.000000051 -0.000000848 -0.000000440 3 9 0.000000004 0.000000123 -0.000000242 4 8 0.000000033 0.000000417 0.000000073 5 7 -0.000000215 -0.000000692 0.000000709 6 7 0.000000068 0.000000251 -0.000000291 7 7 0.000000414 0.000000654 0.000001660 8 7 0.000000648 0.000000258 0.000001919 9 7 -0.000000084 0.000001152 0.000000287 10 6 0.000000111 -0.000000116 0.000000037 11 6 0.000000044 -0.000000004 -0.000000456 12 6 -0.000000034 -0.000000479 0.000000345 13 6 -0.000000080 0.000000002 -0.000000243 14 6 0.000000165 0.000000158 -0.000001012 15 6 0.000000208 -0.000000677 -0.000000480 16 6 0.000000014 -0.000000516 0.000000105 17 6 -0.000000062 0.000000486 -0.000000068 18 6 -0.000000123 -0.000000230 -0.000000420 19 6 0.000000156 -0.000000376 -0.000000186 20 6 -0.000000083 0.000000499 -0.000000019 21 6 -0.000000323 -0.000001020 0.000000889 22 6 0.000000274 -0.000000998 -0.000000510 23 6 0.000000071 0.000000141 -0.000000445 24 6 0.000000080 0.000000079 -0.000000171 25 6 -0.000001347 -0.000000716 0.000000820 26 6 0.000000156 -0.000000204 -0.000000283 27 6 -0.000000032 0.000000617 -0.000000190 28 6 -0.000000062 0.000000078 -0.000000067 29 6 0.000000005 0.000000801 0.000000108 30 6 0.000000025 0.000000639 -0.000000043 31 6 -0.000000176 0.000000859 0.000000187 32 1 0.000000117 -0.000000421 -0.000000708 33 1 -0.000000032 -0.000000471 0.000000464 34 1 -0.000000014 -0.000000926 0.000000216 35 1 0.000000101 0.000000658 -0.000000765 36 1 0.000000136 0.000000422 -0.000000945 37 1 0.000000166 0.000000234 -0.000001276 38 1 -0.000000088 0.000000431 0.000000536 39 1 -0.000000035 0.000000783 0.000000139 40 1 0.000000060 -0.000000738 -0.000000381 41 1 -0.000000038 0.000000879 0.000000012 42 1 -0.000000157 -0.000001068 0.000001010 43 1 0.000000147 -0.000001047 -0.000000536 44 1 -0.000000234 0.000000263 0.000001837 45 1 0.000000075 -0.000000578 -0.000000437 46 1 -0.000000012 0.000000699 -0.000000039 47 1 0.000000036 -0.000000065 -0.000000177 48 1 -0.000000097 0.000001229 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001919 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000686 RMS 0.000000093 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -2.09D-11 DEPred=-2.45D-11 R= 8.55D-01 Trust test= 8.55D-01 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.30283315D-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= 2.34390896D-03 Quartic linear search produced a step of -0.26391. Iteration 1 RMS(Cart)= 0.00001726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 -0.00000 0.00000 0.00000 3.30526 R2 3.23567 0.00000 0.00000 -0.00000 0.00000 3.23567 R3 2.55527 -0.00000 -0.00000 0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 -0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 -0.00000 0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 -0.00000 0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 -0.00000 0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 -0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 -0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 0.00000 0.00000 -0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 -0.00000 0.00000 2.63530 R25 2.63828 0.00000 -0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 -0.00000 0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 -0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 0.00000 0.00000 -0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 -0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 -0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 0.00000 2.64886 R42 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 -0.00000 0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 -0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 -0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 -0.00000 -0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 -0.00000 0.00000 2.05018 R51 2.70080 -0.00000 -0.00000 0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.355811D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726652 2.571954 2 9 0 -3.562999 -1.071731 1.753722 3 9 0 -7.004166 -1.083853 -1.411551 4 8 0 -0.860869 0.258467 -1.269377 5 7 0 -2.103480 2.031836 0.710616 6 7 0 1.541905 -1.033024 0.241347 7 7 0 -1.798993 2.729522 -0.403041 8 7 0 -3.482969 3.731086 0.711435 9 7 0 8.620935 0.986127 -1.665632 10 6 0 -1.547674 -0.221109 -0.144920 11 6 0 -0.889160 -1.576743 0.259143 12 6 0 -1.407297 0.798730 1.008005 13 6 0 -3.027261 -0.455948 -0.471874 14 6 0 -0.801468 -2.524442 -0.938161 15 6 0 0.471848 -1.400733 0.874609 16 6 0 -3.961825 -0.867183 0.477981 17 6 0 -3.505968 -0.269869 -1.770087 18 6 0 2.641022 -0.979558 1.066900 19 6 0 -5.299321 -1.084681 0.194676 20 6 0 -4.839737 -0.476110 -2.105858 21 6 0 -3.110483 2.639845 1.357031 22 6 0 2.392184 -1.322820 2.372495 23 6 0 -5.716739 -0.880312 -1.111893 24 6 0 3.933588 -0.568411 0.501211 25 6 0 -2.655915 3.736679 -0.357952 26 6 0 5.117466 -0.612716 1.250846 27 6 0 3.990442 -0.117263 -0.824698 28 6 0 6.322822 -0.213611 0.698899 29 6 0 5.191564 0.283457 -1.386943 30 6 0 6.367442 0.238888 -0.627081 31 6 0 7.610007 0.650943 -1.200541 32 1 0 -1.538699 -2.019631 1.021265 33 1 0 -0.345918 1.022495 1.144197 34 1 0 -1.815389 0.405587 1.939320 35 1 0 -0.137765 -2.106947 -1.696571 36 1 0 -1.789384 -2.680566 -1.379106 37 1 0 -0.406929 -3.493519 -0.621796 38 1 0 -1.036876 1.216836 -1.329777 39 1 0 -2.794816 0.038127 -2.528388 40 1 0 -5.988629 -1.401976 0.967869 41 1 0 -5.200480 -0.328863 -3.117487 42 1 0 -3.527764 2.261383 2.279965 43 1 0 3.074641 -1.355070 3.209636 44 1 0 -2.674881 4.499374 -1.124164 45 1 0 5.104035 -0.969949 2.275520 46 1 0 3.073679 -0.085978 -1.403055 47 1 0 7.234574 -0.252428 1.285427 48 1 0 5.227053 0.633129 -2.413343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429029 0.000000 3 F 8.732545 4.675546 0.000000 4 O 4.610865 4.267324 6.289844 0.000000 5 N 5.067303 3.584745 6.182866 2.934160 0.000000 6 N 2.560374 5.324361 8.704596 3.118263 4.785646 7 N 5.929232 4.713053 6.530908 2.781497 1.348967 8 N 7.147304 4.915264 6.331630 4.781015 2.188708 9 N 9.349954 12.820882 15.763666 9.517937 11.034181 10 C 3.857800 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104548 6.358259 2.388550 3.834090 12 C 3.665435 2.949876 6.381482 2.403526 1.446949 13 C 5.007360 2.370545 4.134372 2.416537 2.905292 14 C 3.915896 4.121001 6.385363 2.803179 5.017307 15 C 1.749068 4.142592 7.824176 3.020887 4.294385 16 C 5.218510 1.352190 3.587912 3.733132 3.451359 17 C 6.245465 3.614341 3.609503 2.743427 3.663155 18 C 2.536987 6.242603 9.959079 4.387954 5.630784 19 C 6.522261 2.333582 2.342320 4.862855 4.493582 20 C 7.387959 4.108671 2.352906 4.131669 4.659337 21 C 5.947303 3.760045 6.057371 4.198779 1.342230 22 C 1.712244 5.992506 10.132498 5.132841 5.850346 23 C 7.481953 3.589845 1.337420 4.990099 4.985758 24 C 3.978311 7.617147 11.115701 5.177406 6.576574 25 C 7.068679 5.329426 6.576845 4.018811 2.086508 26 C 4.705983 8.707126 12.419513 6.546066 7.708927 27 C 4.969022 8.038266 11.052606 4.886117 6.641664 28 C 6.079707 9.978902 13.521093 7.463404 8.720363 29 C 6.287104 9.399079 12.272163 6.053626 7.789367 30 C 6.764803 10.295611 13.459753 7.256819 8.761314 31 C 8.190138 11.684662 14.718291 8.480243 9.995560 32 H 2.772010 2.352189 6.055213 3.300943 4.102421 33 H 3.282689 3.886762 7.436453 2.583458 2.072628 34 H 3.387907 2.295878 6.353753 3.350894 2.058493 35 H 4.374452 4.970757 6.948052 2.510092 5.175723 36 H 4.787466 3.943180 5.453851 3.084168 5.164526 37 H 3.825945 4.633456 7.067796 3.834426 5.931539 38 H 5.200555 4.596390 6.395969 0.976267 2.442350 39 H 6.451710 4.489805 4.497198 2.318147 3.865743 40 H 6.925041 2.571051 2.606560 5.835774 5.191495 41 H 8.343603 5.192482 2.594902 4.753176 5.460648 42 H 5.848551 3.374585 6.074805 4.870506 2.131697 43 H 2.448292 6.801341 11.091045 6.176836 6.673018 44 H 8.005483 6.333103 7.070907 4.614869 3.127565 45 H 4.438825 8.683324 12.657646 7.046658 7.962908 46 H 4.892590 7.415014 10.127131 3.951858 5.979608 47 H 6.782687 10.838733 14.515739 8.504366 9.630551 48 H 7.110080 9.876031 12.391705 6.205790 8.090254 6 7 8 9 10 6 N 0.000000 7 N 5.072828 0.000000 8 N 6.940251 2.254099 0.000000 9 N 7.604354 10.639946 12.636841 0.000000 10 C 3.217749 2.972543 4.483141 10.352324 0.000000 11 C 2.491189 4.450865 5.924987 10.035685 1.560337 12 C 3.555402 2.423311 3.604869 10.380216 1.545644 13 C 4.660363 3.414762 4.374831 11.797674 1.533370 14 C 3.017775 5.374527 7.003088 10.081418 2.547822 15 C 1.296631 4.883453 6.480955 8.863269 2.551357 16 C 5.511311 4.288395 4.629027 12.897895 2.575566 17 C 5.487194 3.711998 4.708091 12.192219 2.545282 18 C 1.375665 5.969232 7.734326 6.862216 4.425939 19 C 6.841581 5.211306 5.172793 14.195863 3.864704 20 C 6.822381 4.735165 5.241990 13.547016 3.840310 21 C 6.031536 2.196793 1.321494 12.226914 3.589329 22 C 2.312736 6.456860 7.925813 7.773998 4.803502 23 C 7.385289 5.374208 5.438681 14.469248 4.330206 24 C 2.450213 6.675067 8.575266 5.392867 5.530131 25 C 6.382078 1.323146 1.351902 11.680878 4.115540 26 C 3.739035 7.857690 9.650236 4.830780 6.820969 27 C 2.823190 6.465256 8.545254 4.833850 5.580646 28 C 4.872162 8.708627 10.569500 3.508803 7.915605 29 C 4.207667 7.471223 9.567489 3.511695 6.871284 30 C 5.065346 8.540732 10.536493 2.591367 7.943120 31 C 6.460390 9.668804 11.670349 1.162167 9.259478 32 H 3.327430 4.964963 6.078398 10.930332 2.143537 33 H 2.933287 2.723841 4.167114 9.396856 2.156987 34 H 4.027920 3.299636 3.917585 11.056653 2.192824 35 H 2.780311 5.274878 7.146434 9.288858 2.819903 36 H 4.054350 5.497440 6.953263 11.040901 2.762348 37 H 3.255305 6.380591 7.964575 10.132086 3.498197 38 H 3.765689 1.930772 4.058494 9.666403 1.931964 39 H 5.256039 3.571046 4.960641 11.487490 2.702496 40 H 7.574490 6.041665 5.717728 15.035881 4.728088 41 H 7.565538 5.319027 5.838979 13.959534 4.710706 42 H 6.380487 3.225883 2.149958 12.836857 3.995445 43 H 3.356148 7.313524 8.666732 7.746664 5.822776 44 H 7.088958 2.102278 2.147719 11.841941 4.951007 45 H 4.102512 8.277232 9.913765 5.632717 7.117902 46 H 2.438705 5.715767 7.875955 5.656007 4.791458 47 H 5.840026 9.661691 11.448300 3.487802 8.898020 48 H 4.837743 7.602729 9.758384 3.493153 7.195304 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527557 0.000000 14 C 1.529496 3.898469 3.074125 0.000000 15 C 1.504035 2.895966 3.866445 2.483987 0.000000 16 C 3.161114 3.095450 1.394543 3.839248 4.483241 17 C 3.559969 3.641994 1.396117 3.617944 4.908797 18 C 3.670325 4.422066 5.896730 4.272900 2.218035 19 C 4.437996 4.399613 2.449868 4.856636 5.819673 20 C 4.734098 4.806559 2.440365 4.676195 6.160443 21 C 4.890731 2.532265 3.596631 6.104860 5.421448 22 C 3.911260 4.560577 6.181609 4.754341 2.436683 23 C 5.066585 5.087676 2.796963 5.185869 6.520402 24 C 4.932974 5.536332 7.029435 5.321523 3.579920 25 C 5.633355 3.472237 4.210581 6.555704 6.139635 26 C 6.163795 6.680096 8.326398 6.593954 4.726974 27 C 5.207236 5.773511 7.034724 5.363747 4.112838 28 C 7.352836 7.802251 9.426213 7.666512 5.972774 29 C 6.568496 7.038910 8.302599 6.633410 5.497893 30 C 7.532608 7.964515 9.421642 7.689346 6.300909 31 C 8.906688 9.285004 10.719497 8.994711 7.711610 32 H 1.094934 2.821454 2.624955 2.153531 2.108754 33 H 2.799013 1.093227 3.462236 4.138176 2.571664 34 H 2.758719 1.090160 2.832796 4.230012 3.102879 35 H 2.161141 4.167662 3.546106 1.090867 2.735203 36 H 2.170873 4.236720 2.702653 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718682 38 H 3.217230 2.403591 2.737852 3.769077 3.739951 39 H 3.742948 3.874249 2.127766 3.615109 4.931714 40 H 5.151448 5.082649 3.426008 5.639106 6.461150 41 H 5.616611 5.716589 3.426120 5.377856 7.018621 42 H 5.077121 2.872910 3.899616 6.379117 5.602054 43 H 4.946339 5.438180 7.182976 5.796195 3.496994 44 H 6.482402 4.455074 5.010475 7.271744 6.979130 45 H 6.352351 6.865294 8.598276 6.900664 4.858527 46 H 4.548557 5.164791 6.182672 4.602064 3.699440 47 H 8.294704 8.709984 10.413202 8.642011 6.871814 48 H 7.030916 7.466435 8.549215 6.963439 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630011 6.807176 0.000000 19 C 1.384363 2.782145 7.988797 0.000000 20 C 2.756790 1.390762 8.141352 2.423641 0.000000 21 C 3.714400 4.289722 6.801769 4.473721 4.969014 22 C 6.646069 7.284085 1.372708 7.997429 8.548290 23 C 2.368036 2.386078 8.637660 1.386769 1.385813 24 C 7.901099 7.784274 1.469616 9.252411 9.152954 25 C 4.857956 4.332337 7.233992 5.526166 5.056861 26 C 9.115679 9.143697 2.510216 10.480825 10.508664 27 C 8.093078 7.557328 2.478433 9.395463 8.929849 28 C 10.307761 10.134307 3.778591 11.665643 11.512528 29 C 9.412037 8.723533 3.757901 10.697289 10.085672 30 C 10.446929 9.952363 4.270877 11.770323 11.326910 31 C 11.791075 11.168580 5.700055 13.099992 12.533394 32 H 2.737670 3.837116 4.307424 3.962280 4.801897 33 H 4.133947 4.488783 3.596666 5.466076 5.744832 34 H 2.891824 4.132070 4.747562 4.171626 5.127137 35 H 4.570463 3.837324 4.077921 5.591378 4.993565 36 H 3.384764 2.985127 5.338996 4.164528 3.833073 37 H 4.554606 4.616767 4.296708 5.514039 5.563900 38 H 4.020753 2.915575 4.908680 5.078325 4.234398 39 H 3.349589 1.084259 6.596220 3.866306 2.150505 40 H 2.152655 3.865446 8.640551 1.083350 3.409542 41 H 3.840760 2.165719 8.911882 3.398744 1.084071 42 H 3.636410 4.776047 7.073128 4.322382 5.333908 43 H 7.563851 8.323444 2.218187 8.904288 9.574155 44 H 5.746567 4.884014 7.942184 6.309413 5.514142 45 H 9.242918 9.538826 2.743590 10.610038 10.877452 46 H 7.324404 6.592441 2.662021 8.582382 7.954137 47 H 11.242297 11.166723 4.655877 12.608763 12.543518 48 H 9.749163 8.803115 4.626057 10.979854 10.132385 21 22 23 24 25 21 C 0.000000 22 C 6.856619 0.000000 23 C 5.027889 8.836935 0.000000 24 C 7.787443 2.539047 9.789188 0.000000 25 C 2.085868 7.650959 5.590499 7.917923 0.000000 26 C 8.848139 3.031419 11.092076 1.401956 9.051570 27 C 7.923681 3.772246 9.741360 1.401714 7.697063 28 C 9.877378 4.413749 12.193215 2.423510 9.866076 29 C 9.055713 4.954798 10.973654 2.423491 8.635189 30 C 9.976591 5.219106 12.145579 2.801503 9.681319 31 C 11.199366 6.624802 13.414722 4.230702 10.752715 32 H 4.928890 4.214643 4.827466 5.685281 6.023746 33 H 3.209975 3.808730 6.128323 4.610703 3.867730 34 H 2.647308 4.569322 5.117028 6.005628 4.132810 35 H 6.379152 4.855183 5.742076 4.875783 6.502380 36 H 6.126869 5.779576 4.328560 6.383511 6.555507 37 H 6.988785 4.638184 5.938277 5.353270 7.576498 38 H 3.680182 5.649347 5.132896 5.589735 3.148863 39 H 4.686690 7.264695 3.374555 7.403903 4.290615 40 H 4.977097 8.498074 2.161358 9.968098 6.266623 41 H 5.762172 9.422123 2.143135 9.827693 5.533396 42 H 1.081279 6.921044 5.115326 8.175785 3.145668 43 H 7.592579 1.080552 9.807619 2.948251 8.455345 44 H 3.131122 8.473471 6.180135 8.485055 1.081269 45 H 9.019564 2.736431 11.338949 2.163181 9.450098 46 H 7.300140 4.031003 8.831036 2.144392 6.966576 47 H 10.742000 5.077026 13.186277 3.407542 10.790525 48 H 9.367878 5.896309 11.124337 3.407547 8.717674 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453296 1.429200 32 H 6.807103 6.131719 8.072741 7.510001 8.386002 33 H 5.703845 4.896898 6.796936 6.133233 6.987179 34 H 7.040981 6.451422 8.255455 7.757340 8.577466 35 H 6.207853 4.664879 7.145781 5.849072 6.997462 36 H 7.674453 6.346990 8.729941 7.584137 8.696124 37 H 6.505748 5.547716 7.602078 6.796626 7.734533 38 H 6.919740 5.225787 7.767037 6.298248 7.501606 39 H 8.792634 6.997602 9.675230 8.071267 9.359607 40 H 11.137699 10.219865 12.371596 11.549135 12.566176 41 H 11.208162 9.474951 12.139381 10.552928 11.846573 42 H 9.168398 8.474686 10.279076 9.663595 10.509829 43 H 2.925932 4.318183 4.261151 5.319274 5.301286 44 H 9.617422 8.113541 10.319615 8.928827 10.008119 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302565 3.269919 0.000000 34 H 9.937657 2.607885 1.781051 0.000000 35 H 8.238930 3.058901 4.231631 4.727257 0.000000 36 H 9.973936 2.502291 4.707793 4.531773 1.776984 37 H 9.043383 2.480504 4.849417 4.872998 1.774873 38 H 8.666344 4.031618 2.575993 3.457051 3.462726 39 H 10.507096 4.290948 4.522606 4.588542 3.514709 40 H 13.922621 4.492908 6.144049 4.650476 6.467522 41 H 12.990122 5.778979 6.599613 6.129401 5.550826 42 H 11.779532 4.885466 3.598466 2.547988 6.810818 43 H 6.636512 5.149128 4.649632 5.350328 5.912338 44 H 10.981584 6.956378 4.760065 5.184858 7.099865 45 H 4.581505 6.841119 5.911997 7.062829 6.674334 46 H 4.600254 5.557911 4.405774 5.942734 3.805764 47 H 2.671529 8.953385 7.688252 9.097383 8.165962 48 H 2.673887 8.037977 6.623118 8.282116 6.066552 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969691 4.804739 0.000000 39 H 3.118177 4.670077 2.432361 0.000000 40 H 4.977623 6.169032 6.054520 4.949560 0.000000 41 H 4.493111 6.262719 4.787556 2.503784 4.296846 42 H 6.390119 7.160916 4.508418 5.347928 4.604090 43 H 6.817055 5.601265 6.642706 8.325650 9.336519 44 H 7.238828 8.323600 3.674288 4.678563 7.084028 45 H 7.987599 6.718153 7.449227 9.299763 11.177826 46 H 5.511973 4.933187 4.312697 5.976705 9.459310 47 H 9.717377 8.516733 8.798574 10.733977 13.276874 48 H 7.828194 7.209759 6.383701 8.044728 11.889733 41 42 43 44 45 41 H 0.000000 42 H 6.216095 0.000000 43 H 10.467245 7.585168 0.000000 44 H 5.802056 4.162224 9.279727 0.000000 45 H 11.648113 9.216804 2.267009 10.098658 0.000000 46 H 8.453400 7.915414 4.784089 7.358612 4.293678 47 H 13.191742 11.096678 4.714174 11.250913 2.456484 48 H 10.495460 10.066040 6.340639 8.891029 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757741 0.0628110 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1736568537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1634 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3382 2963. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000138 -0.000001163 -0.000000810 2 9 0.000000070 -0.000000846 -0.000000419 3 9 0.000000041 0.000000129 -0.000000223 4 8 -0.000000158 0.000000379 -0.000000016 5 7 -0.000000459 -0.000000447 0.000000937 6 7 0.000000207 0.000000191 -0.000000450 7 7 -0.000000311 -0.000000310 0.000000584 8 7 -0.000000530 -0.000000858 0.000001264 9 7 -0.000000022 0.000001145 0.000000252 10 6 0.000000106 -0.000000053 -0.000000004 11 6 0.000000000 0.000000001 -0.000000491 12 6 0.000000102 -0.000000271 0.000000343 13 6 -0.000000059 -0.000000034 -0.000000239 14 6 0.000000191 0.000000140 -0.000000966 15 6 0.000000068 -0.000000438 -0.000000280 16 6 -0.000000074 -0.000000520 -0.000000071 17 6 0.000000051 0.000000502 0.000000093 18 6 -0.000000099 -0.000000415 -0.000000443 19 6 0.000000268 -0.000000348 -0.000000170 20 6 -0.000000101 0.000000493 -0.000000013 21 6 0.000000227 -0.000000546 0.000001391 22 6 0.000000179 -0.000000617 -0.000000339 23 6 0.000000013 0.000000108 -0.000000352 24 6 0.000000105 0.000000076 -0.000000222 25 6 0.000000125 0.000000421 0.000002026 26 6 0.000000199 -0.000000216 -0.000000263 27 6 -0.000000013 0.000000652 -0.000000190 28 6 -0.000000004 0.000000155 -0.000000199 29 6 0.000000143 0.000000811 0.000000184 30 6 0.000000104 0.000000654 -0.000000106 31 6 -0.000000462 0.000000798 0.000000329 32 1 0.000000106 -0.000000418 -0.000000734 33 1 -0.000000059 -0.000000470 0.000000531 34 1 -0.000000080 -0.000000878 0.000000132 35 1 0.000000112 0.000000657 -0.000000733 36 1 0.000000136 0.000000465 -0.000000940 37 1 0.000000143 0.000000214 -0.000001257 38 1 -0.000000068 0.000000491 0.000000590 39 1 -0.000000007 0.000000796 0.000000118 40 1 0.000000063 -0.000000732 -0.000000428 41 1 -0.000000053 0.000000885 -0.000000032 42 1 -0.000000115 -0.000001019 0.000000883 43 1 0.000000125 -0.000001016 -0.000000555 44 1 -0.000000262 0.000000244 0.000001739 45 1 0.000000061 -0.000000593 -0.000000436 46 1 -0.000000032 0.000000667 -0.000000039 47 1 -0.000000005 -0.000000064 -0.000000195 48 1 -0.000000110 0.000001196 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000065 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= 1.77D-11 DEPred=-4.36D-12 R=-4.07D+00 Trust test=-4.07D+00 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-9.35952815D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390901D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 -0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 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-0.00000 0.01473 D103 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D104 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D112 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14036 0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 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 0.000054 0.000004 NO Predicted change in Energy=-3.923822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726749 2.571930 2 9 0 -3.562981 -1.071724 1.753733 3 9 0 -7.004195 -1.083817 -1.411488 4 8 0 -0.860878 0.258417 -1.269415 5 7 0 -2.103432 2.031830 0.710574 6 7 0 1.541891 -1.033034 0.241345 7 7 0 -1.798951 2.729490 -0.403101 8 7 0 -3.482862 3.731128 0.711408 9 7 0 8.620897 0.986249 -1.665579 10 6 0 -1.547673 -0.221136 -0.144942 11 6 0 -0.889171 -1.576773 0.259131 12 6 0 -1.407270 0.798714 1.007970 13 6 0 -3.027267 -0.455960 -0.471874 14 6 0 -0.801488 -2.524483 -0.938165 15 6 0 0.471839 -1.400774 0.874598 16 6 0 -3.961824 -0.867178 0.477997 17 6 0 -3.505991 -0.269882 -1.770080 18 6 0 2.641009 -0.979587 1.066897 19 6 0 -5.299326 -1.084660 0.194713 20 6 0 -4.839768 -0.476107 -2.105831 21 6 0 -3.110393 2.639884 1.357011 22 6 0 2.392177 -1.322892 2.372482 23 6 0 -5.716761 -0.880291 -1.111851 24 6 0 3.933570 -0.568408 0.501220 25 6 0 -2.655833 3.736682 -0.357999 26 6 0 5.117448 -0.612716 1.250854 27 6 0 3.990419 -0.117226 -0.824678 28 6 0 6.322799 -0.213580 0.698918 29 6 0 5.191536 0.283524 -1.386913 30 6 0 6.367414 0.238953 -0.627050 31 6 0 7.609973 0.651039 -1.200499 32 1 0 -1.538715 -2.019648 1.021257 33 1 0 -0.345886 1.022461 1.144155 34 1 0 -1.815365 0.405586 1.939290 35 1 0 -0.137771 -2.107006 -1.696573 36 1 0 -1.789405 -2.680589 -1.379117 37 1 0 -0.406972 -3.493566 -0.621790 38 1 0 -1.036868 1.216789 -1.329819 39 1 0 -2.794845 0.038100 -2.528392 40 1 0 -5.988627 -1.401941 0.967917 41 1 0 -5.200523 -0.328860 -3.117456 42 1 0 -3.527663 2.261449 2.279960 43 1 0 3.074637 -1.355162 3.209620 44 1 0 -2.674794 4.499365 -1.124221 45 1 0 5.104021 -0.969976 2.275519 46 1 0 3.073656 -0.085940 -1.403035 47 1 0 7.234551 -0.252398 1.285446 48 1 0 5.227021 0.633221 -2.413304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429019 0.000000 3 F 8.732539 4.675545 0.000000 4 O 4.610899 4.267325 6.289843 0.000000 5 N 5.067348 3.584761 6.182870 2.934160 0.000000 6 N 2.560373 5.324335 8.704598 3.118259 4.785598 7 N 5.929280 4.713064 6.530905 2.781490 1.348967 8 N 7.147344 4.915308 6.331680 4.781023 2.188708 9 N 9.349953 12.820837 15.763668 9.517917 11.034064 10 C 3.857823 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104540 6.358262 2.388551 3.834090 12 C 3.665477 2.949881 6.381479 2.403529 1.446949 13 C 5.007369 2.370545 4.134372 2.416537 2.905298 14 C 3.915874 4.121003 6.385384 2.803173 5.017308 15 C 1.749067 4.142575 7.824176 3.020900 4.294379 16 C 5.218506 1.352189 3.587912 3.733133 3.451371 17 C 6.245476 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242574 9.959077 4.387963 5.630747 19 C 6.522252 2.333582 2.342320 4.862854 4.493591 20 C 7.387965 4.108672 2.352906 4.131668 4.659337 21 C 5.947342 3.760089 6.057411 4.198788 1.342230 22 C 1.712244 5.992483 10.132492 5.132867 5.850350 23 C 7.481950 3.589845 1.337420 4.990098 4.985762 24 C 3.978311 7.617113 11.115701 5.177405 6.576508 25 C 7.068724 5.329456 6.576876 4.018815 2.086508 26 C 4.705983 8.707091 12.419510 6.546069 7.708867 27 C 4.969022 8.038229 11.052610 4.886100 6.641570 28 C 6.079707 9.978863 13.521091 7.463400 8.720285 29 C 6.287104 9.399039 12.272167 6.053606 7.789260 30 C 6.764803 10.295570 13.459754 7.256805 8.761214 31 C 8.190137 11.684618 14.718293 8.480225 9.995450 32 H 2.772004 2.352177 6.055204 3.300942 4.102426 33 H 3.282736 3.886760 7.436451 2.583467 2.072628 34 H 3.387949 2.295874 6.353738 3.350895 2.058493 35 H 4.374427 4.970763 6.948091 2.510094 5.175726 36 H 4.787450 3.943193 5.453876 3.084145 5.164525 37 H 3.825909 4.633446 7.067805 3.834426 5.931540 38 H 5.200593 4.596394 6.395972 0.976268 2.442347 39 H 6.451728 4.489804 4.497199 2.318144 3.865736 40 H 6.925027 2.571052 2.606559 5.835774 5.191507 41 H 8.343611 5.192483 2.594902 4.753175 5.460645 42 H 5.848586 3.374642 6.074856 4.870518 2.131697 43 H 2.448293 6.801317 11.091038 6.176866 6.673031 44 H 8.005528 6.333130 7.070937 4.614870 3.127565 45 H 4.438824 8.683291 12.657641 7.046668 7.962868 46 H 4.892590 7.414979 10.127137 3.951834 5.979509 47 H 6.782687 10.838694 14.515736 8.504364 9.630477 48 H 7.110079 9.875990 12.391711 6.205761 8.090134 6 7 8 9 10 6 N 0.000000 7 N 5.072783 0.000000 8 N 6.940198 2.254099 0.000000 9 N 7.604353 10.639830 12.636669 0.000000 10 C 3.217733 2.972538 4.483155 10.352291 0.000000 11 C 2.491191 4.450860 5.924998 10.035686 1.560337 12 C 3.555358 2.423311 3.604869 10.380133 1.545644 13 C 4.660355 3.414760 4.374863 11.797654 1.533371 14 C 3.017796 5.374519 7.003108 10.081454 2.547823 15 C 1.296632 4.883450 6.480949 8.863269 2.551359 16 C 5.511297 4.288401 4.629072 12.897867 2.575567 17 C 5.487198 3.711988 4.708121 12.192218 2.545282 18 C 1.375665 5.969204 7.734274 6.862215 4.425930 19 C 6.841571 5.211310 5.172845 14.195843 3.864704 20 C 6.822388 4.735157 5.242028 13.547022 3.840311 21 C 6.031483 2.196794 1.321494 12.226763 3.589345 22 C 2.312736 6.456874 7.925804 7.773996 4.803510 23 C 7.385289 5.374205 5.438728 14.469244 4.330207 24 C 2.450213 6.675008 8.575176 5.392866 5.530113 25 C 6.382029 1.323146 1.351902 11.680723 4.115548 26 C 3.739035 7.857639 9.650146 4.830779 6.820955 27 C 2.823189 6.465162 8.545134 4.833849 5.580618 28 C 4.872162 8.708556 10.569383 3.508802 7.915585 29 C 4.207666 7.471114 9.567345 3.511694 6.871252 30 C 5.065346 8.540635 10.536351 2.591366 7.943092 31 C 6.460389 9.668694 11.670189 1.162168 9.259447 32 H 3.327432 4.964961 6.078415 10.930335 2.143536 33 H 2.933228 2.723849 4.167105 9.396761 2.156988 34 H 4.027880 3.299636 3.917584 11.056574 2.192821 35 H 2.780325 5.274873 7.146454 9.288889 2.819909 36 H 4.054364 5.497423 6.953287 11.040931 2.762342 37 H 3.255347 6.380585 7.964591 10.132160 3.498196 38 H 3.765668 1.930763 4.058497 9.666349 1.931964 39 H 5.256049 3.571029 4.960658 11.487498 2.702494 40 H 7.574477 6.041672 5.717784 15.035856 4.728090 41 H 7.565550 5.319015 5.839012 13.959553 4.710707 42 H 6.380435 3.225884 2.149957 12.836702 3.995465 43 H 3.356149 7.313549 8.666729 7.746663 5.822787 44 H 7.088911 2.102278 2.147719 11.841778 4.951012 45 H 4.102513 8.277203 9.913697 5.632716 7.117895 46 H 2.438704 5.715664 7.875836 5.656006 4.791425 47 H 5.840027 9.661626 11.448185 3.487801 8.898002 48 H 4.837742 7.602601 9.758223 3.493153 7.195267 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074135 0.000000 15 C 1.504035 2.895960 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394544 3.839257 4.483233 17 C 3.559973 3.641990 1.396116 3.617960 4.908805 18 C 3.670325 4.422034 5.896724 4.272911 2.218035 19 C 4.437994 4.399612 2.449868 4.856650 5.819666 20 C 4.734103 4.806555 2.440365 4.676215 6.160449 21 C 4.890743 2.532265 3.596663 6.104880 5.421441 22 C 3.911260 4.560581 6.181611 4.754336 2.436683 23 C 5.066587 5.087673 2.796963 5.185888 6.520402 24 C 4.932975 5.536280 7.029425 5.321545 3.579921 25 C 5.633360 3.472238 4.210603 6.555712 6.139631 26 C 6.163797 6.680050 8.326389 6.593972 4.726975 27 C 5.207237 5.773438 7.034709 5.363780 4.112839 28 C 7.352838 7.802193 9.426200 7.666537 5.972774 29 C 6.568498 7.038829 8.302581 6.633447 5.497893 30 C 7.532609 7.964442 9.421625 7.689378 6.300909 31 C 8.906689 9.284924 10.719478 8.994745 7.711610 32 H 1.094934 2.821457 2.624947 2.153531 2.108753 33 H 2.799007 1.093227 3.462237 4.138169 2.571653 34 H 2.758716 1.090160 2.832787 4.230011 3.102871 35 H 2.161141 4.167660 3.546128 1.090867 2.735198 36 H 2.170873 4.236716 2.702659 1.093063 3.439532 37 H 2.163939 4.698976 4.014407 1.093096 2.718687 38 H 3.217230 2.403590 2.737855 3.769072 3.739958 39 H 3.742953 3.874243 2.127765 3.615124 4.931726 40 H 5.151446 5.082649 3.426008 5.639119 6.461140 41 H 5.616617 5.716584 3.426120 5.377878 7.018631 42 H 5.077139 2.872911 3.899654 6.379146 5.602048 43 H 4.946339 5.438192 7.182979 5.796187 3.496994 44 H 6.482405 4.455074 5.010494 7.271749 6.979128 45 H 6.352352 6.865264 8.598269 6.900674 4.858527 46 H 4.548558 5.164712 6.182656 4.602101 3.699439 47 H 8.294706 8.709931 10.413190 8.642033 6.871815 48 H 7.030917 7.466346 8.549196 6.963480 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629995 6.807182 0.000000 19 C 1.384363 2.782145 7.988784 0.000000 20 C 2.756790 1.390762 8.141359 2.423641 0.000000 21 C 3.714443 4.289748 6.801718 4.473767 4.969045 22 C 6.646057 7.284095 1.372708 7.997416 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901079 7.784278 1.469617 9.252396 9.152961 25 C 4.857986 4.332355 7.233951 5.526199 5.056884 26 C 9.115659 9.143701 2.510216 10.480809 10.508670 27 C 8.093056 7.557330 2.478433 9.395448 8.929857 28 C 10.307738 10.134310 3.778591 11.665625 11.512534 29 C 9.412013 8.723534 3.757901 10.697273 10.085680 30 C 10.446904 9.952364 4.270877 11.770304 11.326916 31 C 11.791048 11.168579 5.700055 13.099972 12.533400 32 H 2.737658 3.837110 4.307424 3.962269 4.801890 33 H 4.133946 4.488784 3.596624 5.466074 5.744832 34 H 2.891814 4.132058 4.747531 4.171614 5.127124 35 H 4.570482 3.837359 4.077924 5.591405 4.993606 36 H 3.384780 2.985134 5.339004 4.164550 3.833089 37 H 4.554603 4.616776 4.296736 5.514039 5.563912 38 H 4.020757 2.915577 4.908675 5.078328 4.234400 39 H 3.349589 1.084259 6.596234 3.866306 2.150506 40 H 2.152655 3.865446 8.640533 1.083350 3.409542 41 H 3.840761 2.165719 8.911896 3.398744 1.084071 42 H 3.636465 4.776080 7.073072 4.322440 5.333948 43 H 7.563839 8.323455 2.218187 8.904273 9.574161 44 H 5.746594 4.884029 7.942146 6.309444 5.514163 45 H 9.242900 9.538832 2.743590 10.610021 10.877458 46 H 7.324383 6.592443 2.662021 8.582369 7.954145 47 H 11.242274 11.166726 4.655877 12.608744 12.543524 48 H 9.749138 8.803115 4.626057 10.979839 10.132393 21 22 23 24 25 21 C 0.000000 22 C 6.856607 0.000000 23 C 5.027929 8.836931 0.000000 24 C 7.787358 2.539047 9.789186 0.000000 25 C 2.085868 7.650962 5.590529 7.917846 0.000000 26 C 8.848054 3.031419 11.092072 1.401956 9.051496 27 C 7.923570 3.772246 9.741359 1.401714 7.696951 28 C 9.877270 4.413749 12.193211 2.423510 9.865976 29 C 9.055582 4.954799 10.973653 2.423491 8.635054 30 C 9.976462 5.219105 12.145576 2.801503 9.681192 31 C 11.199223 6.624801 13.414718 4.230701 10.752570 32 H 4.928909 4.214641 4.827458 5.685283 6.023755 33 H 3.209964 3.808734 6.128322 4.610637 3.867728 34 H 2.647307 4.569322 5.117014 6.005578 4.132810 35 H 6.379171 4.855171 5.742112 4.875797 6.502392 36 H 6.126895 5.779573 4.328583 6.383527 6.555513 37 H 6.988801 4.638182 5.938284 5.353318 7.576506 38 H 3.680185 5.649368 5.132899 5.589713 3.148864 39 H 4.686705 7.264714 3.374555 7.403916 4.290622 40 H 4.977146 8.498055 2.161357 9.968079 6.266659 41 H 5.762199 9.422134 2.143135 9.827709 5.533415 42 H 1.081279 6.921024 5.115376 8.175696 3.145668 43 H 7.592572 1.080552 9.807614 2.948251 8.455357 44 H 3.131122 8.473477 6.180163 8.484979 1.081269 45 H 9.019499 2.736430 11.338944 2.163181 9.450047 46 H 7.300030 4.031004 8.831036 2.144392 6.966461 47 H 10.741894 5.077025 13.186271 3.407542 10.790429 48 H 9.367734 5.896310 11.124336 3.407547 8.717519 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717376 3.719226 2.451972 2.453295 1.429199 32 H 6.807105 6.131721 8.072744 7.510004 8.386004 33 H 5.703789 4.896808 6.796866 6.133137 6.987091 34 H 7.040937 6.451355 8.255399 7.757267 8.577397 35 H 6.207863 4.664909 7.145797 5.849105 6.997488 36 H 7.674468 6.347015 8.729961 7.584165 8.696150 37 H 6.505791 5.547782 7.602131 6.796699 7.734600 38 H 6.919723 5.225741 7.767009 6.298194 7.501562 39 H 8.792647 6.997612 9.675242 8.071275 9.359617 40 H 11.137677 10.219846 12.371572 11.549115 12.566153 41 H 11.208177 9.474969 12.139397 10.552947 11.846590 42 H 9.168306 8.474575 10.278962 9.663466 10.509698 43 H 2.925931 4.318184 4.261150 5.319274 5.301285 44 H 9.617349 8.113428 10.319515 8.928688 10.007988 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302472 3.269919 0.000000 34 H 9.937581 2.607888 1.781051 0.000000 35 H 8.238958 3.058901 4.231620 4.727255 0.000000 36 H 9.973964 2.502295 4.707784 4.531774 1.776984 37 H 9.043454 2.480499 4.849411 4.872995 1.774874 38 H 8.666293 4.031617 2.575999 3.457049 3.462729 39 H 10.507103 4.290943 4.522607 4.588530 3.514746 40 H 13.922596 4.492897 6.144047 4.650466 6.467545 41 H 12.990140 5.778974 6.599614 6.129387 5.550871 42 H 11.779386 4.885493 3.598451 2.547989 6.810843 43 H 6.636510 5.149125 4.649646 5.350336 5.912323 44 H 10.981433 6.956385 4.760065 5.184858 7.099874 45 H 4.581505 6.841121 5.911960 7.062799 6.674334 46 H 4.600253 5.557912 4.405678 5.942665 3.805802 47 H 2.671528 8.953388 7.688188 9.097331 8.165974 48 H 2.673887 8.037979 6.623014 8.282035 6.066592 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969672 4.804739 0.000000 39 H 3.118175 4.670089 2.432358 0.000000 40 H 4.977648 6.169030 6.054524 4.949560 0.000000 41 H 4.493126 6.262734 4.787557 2.503786 4.296845 42 H 6.390159 7.160940 4.508424 5.347949 4.604154 43 H 6.817049 5.601256 6.642734 8.325670 9.336497 44 H 7.238828 8.323605 3.674287 4.678568 7.084063 45 H 7.987608 6.718181 7.449223 9.299778 11.177803 46 H 5.511999 4.933257 4.312640 5.976714 9.459294 47 H 9.717396 8.516783 8.798550 10.733989 13.276849 48 H 7.828226 7.209839 6.383635 8.044734 11.889714 41 42 43 44 45 41 H 0.000000 42 H 6.216130 0.000000 43 H 10.467256 7.585150 0.000000 44 H 5.802073 4.162224 9.279743 0.000000 45 H 11.648126 9.216729 2.267006 10.098609 0.000000 46 H 8.453418 7.915308 4.784090 7.358494 4.293678 47 H 13.191757 11.096564 4.714172 11.250817 2.456485 48 H 10.495480 10.065900 6.340639 8.890866 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757724 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741067227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= 0.000001 -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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 965. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1449 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 965. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3359 1588. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000187 -0.000000698 -0.000000415 2 9 0.000000136 -0.000000942 -0.000000088 3 9 0.000000025 0.000000121 -0.000000313 4 8 -0.000000005 0.000000491 0.000000287 5 7 -0.000000066 -0.000000435 0.000000668 6 7 -0.000000160 -0.000000110 -0.000000353 7 7 0.000000110 0.000000491 0.000001730 8 7 0.000000147 -0.000000089 0.000001995 9 7 -0.000000135 0.000001117 0.000000271 10 6 -0.000000122 0.000000007 -0.000000090 11 6 0.000000226 -0.000000321 -0.000000646 12 6 0.000000018 -0.000000633 0.000000432 13 6 0.000000094 -0.000000024 0.000000188 14 6 0.000000074 0.000000527 -0.000000803 15 6 0.000000063 -0.000000271 -0.000000750 16 6 0.000000219 -0.000000245 -0.000000647 17 6 -0.000000054 0.000000447 -0.000000026 18 6 0.000000347 -0.000000031 -0.000000264 19 6 -0.000000230 -0.000000439 -0.000000462 20 6 0.000000112 0.000000551 -0.000000139 21 6 -0.000000417 -0.000000787 0.000000809 22 6 -0.000000048 -0.000000982 -0.000000661 23 6 0.000000046 0.000000031 0.000000082 24 6 -0.000000064 0.000000005 -0.000000321 25 6 -0.000000643 -0.000000601 0.000000759 26 6 -0.000000121 -0.000000143 -0.000000273 27 6 -0.000000011 0.000000416 0.000000102 28 6 0.000000098 0.000000095 -0.000000223 29 6 -0.000000173 0.000000850 -0.000000044 30 6 -0.000000119 0.000000566 0.000000162 31 6 0.000000259 0.000000977 0.000000059 32 1 0.000000124 -0.000000540 -0.000000670 33 1 -0.000000060 -0.000000486 0.000000416 34 1 0.000000031 -0.000000802 0.000000253 35 1 0.000000077 0.000000578 -0.000000775 36 1 0.000000134 0.000000384 -0.000000989 37 1 0.000000227 0.000000174 -0.000001319 38 1 -0.000000094 0.000000391 0.000000431 39 1 -0.000000114 0.000000800 0.000000064 40 1 0.000000135 -0.000000711 -0.000000386 41 1 -0.000000024 0.000000877 0.000000024 42 1 -0.000000081 -0.000001161 0.000000969 43 1 0.000000130 -0.000001092 -0.000000505 44 1 -0.000000322 0.000000323 0.000001846 45 1 0.000000106 -0.000000568 -0.000000380 46 1 -0.000000037 0.000000750 -0.000000047 47 1 0.000000036 -0.000000082 -0.000000155 48 1 -0.000000063 0.000001227 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001995 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000077 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= -1.05D-11 DEPred=-3.92D-11 R= 2.67D-01 Trust test= 2.67D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.28114677D-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= 2.34390883D-03 Quartic linear search produced a step of -0.41264. Iteration 1 RMS(Cart)= 0.00002171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 -0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 -0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 -0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 -0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 -0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 0.00000 2.53645 R10 2.45028 -0.00000 -0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 -0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 -0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 -0.00000 0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 -0.00000 0.00000 2.92084 R18 2.89765 -0.00000 -0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 -0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 -0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 -0.00000 0.00000 2.06913 R22 2.06590 -0.00000 -0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 -0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 -0.00000 0.00000 2.63828 R26 2.06144 -0.00000 -0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 -0.00000 0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 -0.00000 0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 -0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 -0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 -0.00000 -0.00000 0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 -0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 -0.00000 0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 -0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 -0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 -0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 -0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 -0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 -0.00000 -0.00000 0.00000 -0.00000 1.87350 A10 1.90501 0.00000 -0.00000 0.00000 -0.00000 1.90501 A11 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91958 0.00000 0.00000 -0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 -0.00000 0.00000 -0.00000 0.00000 1.92595 A15 1.93886 0.00000 -0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 -0.00000 0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 -0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 -0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 -0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 0.00000 -0.00000 0.00000 0.00000 1.89473 A23 1.87843 -0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 0.00000 -0.00000 0.00000 -0.00000 1.89247 A25 1.94473 0.00000 0.00000 -0.00000 0.00000 1.94473 A26 1.90797 -0.00000 -0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 0.00000 0.00000 -0.00000 0.00000 2.10449 A29 2.02960 -0.00000 -0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93100 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 -0.00000 -0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 -0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 0.00000 -0.00000 0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 -0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 -0.00000 -0.00000 0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 -0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 0.00000 -0.00000 0.00000 -0.00000 2.13361 A43 2.05250 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 -0.00000 -0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 -0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 -0.00000 -0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 -0.00000 -0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 -0.00000 -0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A55 2.14367 -0.00000 -0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92267 0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 -0.00000 -0.00000 -0.00000 -0.00000 2.10837 A59 2.25213 -0.00000 -0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 A61 2.08619 -0.00000 -0.00000 -0.00000 -0.00000 2.08619 A62 2.12735 -0.00000 -0.00000 -0.00000 -0.00000 2.12735 A63 2.12710 0.00000 -0.00000 0.00000 0.00000 2.12710 A64 2.08268 -0.00000 0.00000 -0.00000 0.00000 2.08268 A65 2.07340 -0.00000 -0.00000 -0.00000 -0.00000 2.07340 A66 2.00426 -0.00000 -0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A68 2.15643 -0.00000 -0.00000 -0.00000 -0.00000 2.15643 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A71 2.07382 -0.00000 -0.00000 -0.00000 -0.00000 2.07382 A72 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 -0.00000 -0.00000 0.00000 -0.00000 2.10384 A75 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A76 2.10118 -0.00000 -0.00000 -0.00000 -0.00000 2.10118 A77 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 -0.00000 -0.00000 0.00000 -0.00000 2.09260 A79 2.10079 0.00000 0.00000 -0.00000 0.00000 2.10079 A80 2.08980 -0.00000 -0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 -0.00000 -0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 D1 0.00640 -0.00000 -0.00000 -0.00000 -0.00000 0.00640 D2 3.12695 -0.00000 -0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D5 -2.79238 -0.00000 -0.00000 0.00000 -0.00000 -2.79238 D6 -0.71241 -0.00000 -0.00000 0.00000 -0.00000 -0.71241 D7 1.41114 -0.00000 -0.00000 0.00000 -0.00000 1.41114 D8 3.10118 -0.00000 -0.00001 0.00000 -0.00001 3.10118 D9 0.00208 -0.00000 -0.00000 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0.00000 -0.00106 D118 -3.14093 0.00000 -0.00000 0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 -0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 -0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 -0.00000 -0.00000 0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.404392D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726712 2.571939 2 9 0 -3.562987 -1.071732 1.753728 3 9 0 -7.004184 -1.083834 -1.411511 4 8 0 -0.860876 0.258437 -1.269401 5 7 0 -2.103451 2.031832 0.710590 6 7 0 1.541896 -1.033027 0.241347 7 7 0 -1.798966 2.729504 -0.403077 8 7 0 -3.482901 3.731114 0.711420 9 7 0 8.620913 0.986195 -1.665602 10 6 0 -1.547674 -0.221125 -0.144934 11 6 0 -0.889166 -1.576761 0.259135 12 6 0 -1.407282 0.798720 1.007984 13 6 0 -3.027265 -0.455956 -0.471874 14 6 0 -0.801479 -2.524465 -0.938165 15 6 0 0.471842 -1.400757 0.874602 16 6 0 -3.961824 -0.867183 0.477991 17 6 0 -3.505983 -0.269875 -1.770082 18 6 0 2.641014 -0.979573 1.066899 19 6 0 -5.299324 -1.084672 0.194699 20 6 0 -4.839757 -0.476107 -2.105840 21 6 0 -3.110428 2.639871 1.357019 22 6 0 2.392180 -1.322864 2.372487 23 6 0 -5.716753 -0.880301 -1.111867 24 6 0 3.933577 -0.568407 0.501217 25 6 0 -2.655864 3.736682 -0.357981 26 6 0 5.117454 -0.612712 1.250852 27 6 0 3.990428 -0.117241 -0.824686 28 6 0 6.322808 -0.213590 0.698911 29 6 0 5.191547 0.283495 -1.386925 30 6 0 6.367425 0.238926 -0.627063 31 6 0 7.609987 0.650998 -1.200517 32 1 0 -1.538709 -2.019641 1.021259 33 1 0 -0.345899 1.022473 1.144174 34 1 0 -1.815378 0.405586 1.939301 35 1 0 -0.137765 -2.106982 -1.696572 36 1 0 -1.789394 -2.680578 -1.379116 37 1 0 -0.406955 -3.493547 -0.621793 38 1 0 -1.036871 1.216808 -1.329803 39 1 0 -2.794836 0.038114 -2.528390 40 1 0 -5.988626 -1.401961 0.967898 41 1 0 -5.200508 -0.328859 -3.117466 42 1 0 -3.527702 2.261425 2.279962 43 1 0 3.074638 -1.355129 3.209626 44 1 0 -2.674826 4.499370 -1.124199 45 1 0 5.104026 -0.969959 2.275522 46 1 0 3.073665 -0.085957 -1.403043 47 1 0 7.234559 -0.252407 1.285440 48 1 0 5.227034 0.633180 -2.413321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732540 4.675545 0.000000 4 O 4.610887 4.267325 6.289843 0.000000 5 N 5.067331 3.584759 6.182869 2.934159 0.000000 6 N 2.560374 5.324343 8.704597 3.118261 4.785615 7 N 5.929261 4.713064 6.530909 2.781493 1.348967 8 N 7.147329 4.915298 6.331666 4.781020 2.188708 9 N 9.349954 12.820854 15.763669 9.517926 11.034112 10 C 3.857815 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104542 6.358261 2.388551 3.834090 12 C 3.665461 2.949880 6.381480 2.403528 1.446949 13 C 5.007365 2.370545 4.134372 2.416537 2.905296 14 C 3.915882 4.121001 6.385376 2.803175 5.017307 15 C 1.749067 4.142580 7.824176 3.020895 4.294380 16 C 5.218506 1.352190 3.587912 3.733132 3.451368 17 C 6.245472 3.614341 3.609503 2.743426 3.663153 18 C 2.536987 6.242584 9.959078 4.387960 5.630761 19 C 6.522255 2.333582 2.342320 4.862854 4.493589 20 C 7.387963 4.108671 2.352906 4.131669 4.659336 21 C 5.947328 3.760078 6.057398 4.198784 1.342230 22 C 1.712244 5.992490 10.132494 5.132858 5.850349 23 C 7.481950 3.589845 1.337420 4.990099 4.985762 24 C 3.978312 7.617125 11.115701 5.177406 6.576533 25 C 7.068706 5.329449 6.576867 4.018812 2.086508 26 C 4.705983 8.707103 12.419511 6.546068 7.708889 27 C 4.969022 8.038243 11.052609 4.886108 6.641608 28 C 6.079707 9.978877 13.521092 7.463402 8.720315 29 C 6.287104 9.399054 12.272166 6.053616 7.789304 30 C 6.764803 10.295585 13.459755 7.256812 8.761254 31 C 8.190138 11.684635 14.718293 8.480233 9.995495 32 H 2.772007 2.352179 6.055207 3.300942 4.102425 33 H 3.282717 3.886761 7.436452 2.583466 2.072628 34 H 3.387935 2.295876 6.353741 3.350894 2.058493 35 H 4.374435 4.970760 6.948079 2.510094 5.175726 36 H 4.787456 3.943187 5.453868 3.084152 5.164524 37 H 3.825923 4.633446 7.067800 3.834426 5.931539 38 H 5.200579 4.596394 6.395972 0.976267 2.442347 39 H 6.451722 4.489805 4.497199 2.318145 3.865736 40 H 6.925030 2.571052 2.606559 5.835774 5.191506 41 H 8.343609 5.192482 2.594902 4.753175 5.460645 42 H 5.848573 3.374626 6.074838 4.870513 2.131697 43 H 2.448293 6.801325 11.091040 6.176856 6.673028 44 H 8.005510 6.333125 7.070930 4.614869 3.127565 45 H 4.438825 8.683302 12.657643 7.046665 7.962882 46 H 4.892590 7.414992 10.127136 3.951845 5.979549 47 H 6.782687 10.838708 14.515737 8.504366 9.630505 48 H 7.110080 9.876006 12.391710 6.205774 8.090183 6 7 8 9 10 6 N 0.000000 7 N 5.072798 0.000000 8 N 6.940216 2.254099 0.000000 9 N 7.604353 10.639877 12.636737 0.000000 10 C 3.217738 2.972540 4.483151 10.352305 0.000000 11 C 2.491190 4.450862 5.924994 10.035685 1.560337 12 C 3.555373 2.423311 3.604869 10.380168 1.545644 13 C 4.660357 3.414763 4.374853 11.797662 1.533371 14 C 3.017788 5.374522 7.003102 10.081437 2.547822 15 C 1.296632 4.883450 6.480951 8.863269 2.551358 16 C 5.511301 4.288402 4.629060 12.897878 2.575567 17 C 5.487197 3.711992 4.708110 12.192220 2.545282 18 C 1.375665 5.969213 7.734292 6.862216 4.425934 19 C 6.841574 5.211312 5.172832 14.195852 3.864704 20 C 6.822386 4.735161 5.242015 13.547021 3.840310 21 C 6.031502 2.196793 1.321494 12.226824 3.589339 22 C 2.312736 6.456868 7.925807 7.773998 4.803508 23 C 7.385289 5.374209 5.438715 14.469246 4.330207 24 C 2.450213 6.675029 8.575209 5.392867 5.530120 25 C 6.382045 1.323146 1.351902 11.680785 4.115545 26 C 3.739035 7.857656 9.650178 4.830780 6.820960 27 C 2.823189 6.465199 8.545180 4.833850 5.580630 28 C 4.872162 8.708582 10.569427 3.508802 7.915593 29 C 4.207666 7.471157 9.567402 3.511695 6.871265 30 C 5.065346 8.540673 10.536406 2.591367 7.943103 31 C 6.460389 9.668738 11.670252 1.162168 9.259460 32 H 3.327431 4.964962 6.078410 10.930333 2.143536 33 H 2.933249 2.723847 4.167108 9.396801 2.156988 34 H 4.027895 3.299636 3.917584 11.056608 2.192822 35 H 2.780318 5.274876 7.146449 9.288872 2.819908 36 H 4.054358 5.497429 6.953280 11.040915 2.762343 37 H 3.255333 6.380587 7.964586 10.132129 3.498197 38 H 3.765675 1.930766 4.058495 9.666372 1.931964 39 H 5.256047 3.571034 4.960650 11.487497 2.702495 40 H 7.574481 6.041674 5.717771 15.035866 4.728089 41 H 7.565546 5.319020 5.839000 13.959547 4.710706 42 H 6.380454 3.225883 2.149958 12.836765 3.995458 43 H 3.356149 7.313540 8.666731 7.746665 5.822784 44 H 7.088926 2.102278 2.147719 11.841843 4.951011 45 H 4.102513 8.277211 9.913719 5.632716 7.117898 46 H 2.438703 5.715705 7.875884 5.656006 4.791439 47 H 5.840027 9.661649 11.448227 3.487802 8.898009 48 H 4.837742 7.602653 9.758288 3.493153 7.195283 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074131 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394543 3.839253 4.483235 17 C 3.559972 3.641991 1.396117 3.617956 4.908802 18 C 3.670325 4.422046 5.896726 4.272906 2.218035 19 C 4.437994 4.399613 2.449868 4.856644 5.819668 20 C 4.734102 4.806556 2.440365 4.676209 6.160447 21 C 4.890739 2.532265 3.596652 6.104873 5.421444 22 C 3.911260 4.560580 6.181610 4.754337 2.436683 23 C 5.066586 5.087674 2.796963 5.185881 6.520402 24 C 4.932974 5.536300 7.029429 5.321535 3.579921 25 C 5.633358 3.472238 4.210596 6.555709 6.139632 26 C 6.163796 6.680068 8.326393 6.593964 4.726975 27 C 5.207236 5.773468 7.034715 5.363765 4.112838 28 C 7.352837 7.802216 9.426205 7.666526 5.972774 29 C 6.568496 7.038863 8.302589 6.633430 5.497893 30 C 7.532608 7.964472 9.421632 7.689363 6.300909 31 C 8.906688 9.284957 10.719487 8.994729 7.711610 32 H 1.094934 2.821456 2.624949 2.153531 2.108753 33 H 2.799009 1.093227 3.462237 4.138171 2.571656 34 H 2.758717 1.090160 2.832788 4.230012 3.102875 35 H 2.161141 4.167661 3.546122 1.090867 2.735199 36 H 2.170873 4.236717 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718686 38 H 3.217230 2.403591 2.737855 3.769074 3.739955 39 H 3.742952 3.874244 2.127765 3.615121 4.931722 40 H 5.151446 5.082649 3.426008 5.639113 6.461142 41 H 5.616615 5.716585 3.426120 5.377872 7.018628 42 H 5.077133 2.872911 3.899640 6.379136 5.602050 43 H 4.946339 5.438189 7.182979 5.796188 3.496994 44 H 6.482404 4.455074 5.010488 7.271747 6.979128 45 H 6.352352 6.865275 8.598272 6.900670 4.858527 46 H 4.548556 5.164745 6.182663 4.602084 3.699439 47 H 8.294705 8.709952 10.413195 8.642024 6.871815 48 H 7.030915 7.466383 8.549204 6.963460 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630001 6.807180 0.000000 19 C 1.384363 2.782145 7.988788 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714430 4.289737 6.801737 4.473754 4.969033 22 C 6.646061 7.284092 1.372708 7.997420 8.548294 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901086 7.784278 1.469617 9.252402 9.152959 25 C 4.857978 4.332347 7.233965 5.526191 5.056875 26 C 9.115666 9.143700 2.510216 10.480815 10.508669 27 C 8.093064 7.557331 2.478433 9.395454 8.929855 28 C 10.307747 10.134310 3.778591 11.665631 11.512533 29 C 9.412023 8.723535 3.757901 10.697279 10.085678 30 C 10.446914 9.952365 4.270877 11.770312 11.326915 31 C 11.791059 11.168581 5.700055 13.099980 12.533400 32 H 2.737661 3.837113 4.307424 3.962271 4.801892 33 H 4.133946 4.488784 3.596639 5.466075 5.744832 34 H 2.891816 4.132060 4.747544 4.171617 5.127126 35 H 4.570476 3.837350 4.077920 5.591396 4.993595 36 H 3.384774 2.985133 5.339000 4.164542 3.833084 37 H 4.554602 4.616774 4.296727 5.514037 5.563908 38 H 4.020757 2.915577 4.908677 5.078328 4.234400 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640538 1.083350 3.409542 41 H 3.840761 2.165719 8.911892 3.398744 1.084071 42 H 3.636447 4.776066 7.073093 4.322421 5.333932 43 H 7.563843 8.323452 2.218187 8.904278 9.574159 44 H 5.746588 4.884024 7.942159 6.309438 5.514156 45 H 9.242906 9.538830 2.743591 10.610026 10.877456 46 H 7.324391 6.592444 2.662020 8.582374 7.954143 47 H 11.242283 11.166726 4.655877 12.608751 12.543522 48 H 9.749148 8.803117 4.626057 10.979845 10.132392 21 22 23 24 25 21 C 0.000000 22 C 6.856612 0.000000 23 C 5.027916 8.836932 0.000000 24 C 7.787390 2.539048 9.789187 0.000000 25 C 2.085868 7.650961 5.590520 7.917875 0.000000 26 C 8.848085 3.031419 11.092073 1.401956 9.051522 27 C 7.923613 3.772246 9.741360 1.401714 7.696995 28 C 9.877311 4.413749 12.193213 2.423510 9.866013 29 C 9.055634 4.954799 10.973654 2.423491 8.635107 30 C 9.976513 5.219106 12.145578 2.801503 9.681242 31 C 11.199281 6.624802 13.414720 4.230702 10.752628 32 H 4.928903 4.214641 4.827460 5.685282 6.023752 33 H 3.209968 3.808732 6.128323 4.610663 3.867729 34 H 2.647307 4.569325 5.117017 6.005599 4.132810 35 H 6.379165 4.855173 5.742101 4.875789 6.502388 36 H 6.126886 5.779574 4.328575 6.383520 6.555509 37 H 6.988796 4.638183 5.938280 5.353300 7.576503 38 H 3.680183 5.649361 5.132899 5.589721 3.148863 39 H 4.686697 7.264708 3.374555 7.403913 4.290616 40 H 4.977132 8.498061 2.161357 9.968085 6.266650 41 H 5.762188 9.422131 2.143135 9.827704 5.533407 42 H 1.081279 6.921032 5.115358 8.175730 3.145668 43 H 7.592576 1.080552 9.807615 2.948251 8.455354 44 H 3.131122 8.473475 6.180156 8.485006 1.081269 45 H 9.019521 2.736431 11.338945 2.163181 9.450063 46 H 7.300074 4.031004 8.831037 2.144392 6.966507 47 H 10.741934 5.077026 13.186274 3.407542 10.790465 48 H 9.367793 5.896310 11.124338 3.407547 8.717582 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807104 6.131720 8.072743 7.510002 8.386003 33 H 5.703810 4.896845 6.796894 6.133177 6.987128 34 H 7.040955 6.451383 8.255423 7.757298 8.577427 35 H 6.207857 4.664893 7.145787 5.849088 6.997474 36 H 7.674462 6.347002 8.729951 7.584150 8.696137 37 H 6.505775 5.547755 7.602111 6.796669 7.734573 38 H 6.919729 5.225760 7.767020 6.298216 7.501580 39 H 8.792644 6.997610 9.675239 8.071274 9.359615 40 H 11.137684 10.219853 12.371580 11.549123 12.566162 41 H 11.208173 9.474963 12.139392 10.552941 11.846585 42 H 9.168340 8.474619 10.279006 9.663518 10.509750 43 H 2.925932 4.318184 4.261151 5.319274 5.301287 44 H 9.617374 8.113472 10.319552 8.928743 10.008039 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302511 3.269918 0.000000 34 H 9.937614 2.607887 1.781051 0.000000 35 H 8.238943 3.058901 4.231625 4.727256 0.000000 36 H 9.973949 2.502294 4.707787 4.531773 1.776983 37 H 9.043425 2.480500 4.849413 4.872996 1.774874 38 H 8.666315 4.031617 2.575998 3.457050 3.462729 39 H 10.507103 4.290946 4.522607 4.588533 3.514738 40 H 13.922605 4.492899 6.144048 4.650468 6.467537 41 H 12.990135 5.778976 6.599614 6.129389 5.550859 42 H 11.779445 4.885484 3.598456 2.547988 6.810835 43 H 6.636512 5.149126 4.649641 5.350336 5.912326 44 H 10.981492 6.956383 4.760066 5.184858 7.099872 45 H 4.581505 6.841120 5.911973 7.062812 6.674333 46 H 4.600254 5.557910 4.405718 5.942694 3.805783 47 H 2.671529 8.953387 7.688213 9.097354 8.165967 48 H 2.673887 8.037977 6.623059 8.282070 6.066572 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969678 4.804739 0.000000 39 H 3.118177 4.670087 2.432359 0.000000 40 H 4.977638 6.169028 6.054524 4.949560 0.000000 41 H 4.493122 6.262730 4.787557 2.503785 4.296846 42 H 6.390145 7.160932 4.508421 5.347938 4.604134 43 H 6.817051 5.601259 6.642724 8.325664 9.336504 44 H 7.238827 8.323603 3.674286 4.678563 7.084056 45 H 7.987605 6.718172 7.449224 9.299774 11.177810 46 H 5.511985 4.933228 4.312664 5.976713 9.459300 47 H 9.717387 8.516764 8.798559 10.733986 13.276857 48 H 7.828208 7.209805 6.383663 8.044734 11.889722 41 42 43 44 45 41 H 0.000000 42 H 6.216114 0.000000 43 H 10.467253 7.585159 0.000000 44 H 5.802067 4.162224 9.279738 0.000000 45 H 11.648122 9.216756 2.267007 10.098624 0.000000 46 H 8.453413 7.915351 4.784090 7.358541 4.293678 47 H 13.191752 11.096607 4.714173 11.250852 2.456485 48 H 10.495475 10.065957 6.340640 8.890931 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757730 0.0628114 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1738355150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2769. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3402 3219. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 97. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2255 2121. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000123 -0.000001032 -0.000000568 2 9 0.000000091 -0.000000887 -0.000000288 3 9 0.000000073 0.000000136 -0.000000252 4 8 -0.000000050 0.000000423 0.000000166 5 7 0.000000070 -0.000000352 0.000000739 6 7 0.000000076 -0.000000076 -0.000000277 7 7 -0.000000418 -0.000000052 0.000000979 8 7 -0.000000364 -0.000000521 0.000001366 9 7 -0.000000124 0.000001143 0.000000297 10 6 0.000000055 -0.000000017 -0.000000048 11 6 0.000000117 -0.000000168 -0.000000573 12 6 -0.000000077 -0.000000460 0.000000368 13 6 0.000000096 0.000000019 -0.000000044 14 6 0.000000143 0.000000342 -0.000000892 15 6 0.000000174 -0.000000214 -0.000000593 16 6 0.000000033 -0.000000435 -0.000000148 17 6 -0.000000098 0.000000461 -0.000000133 18 6 0.000000031 -0.000000247 -0.000000449 19 6 -0.000000006 -0.000000386 -0.000000335 20 6 -0.000000011 0.000000510 -0.000000053 21 6 -0.000000144 -0.000000624 0.000001177 22 6 0.000000155 -0.000000718 -0.000000584 23 6 0.000000015 0.000000097 -0.000000231 24 6 0.000000013 -0.000000001 -0.000000219 25 6 0.000000056 0.000000043 0.000001684 26 6 -0.000000043 -0.000000194 -0.000000302 27 6 -0.000000047 0.000000508 0.000000001 28 6 0.000000001 0.000000042 -0.000000024 29 6 -0.000000191 0.000000835 -0.000000010 30 6 -0.000000106 0.000000588 0.000000078 31 6 0.000000194 0.000000968 0.000000038 32 1 0.000000109 -0.000000508 -0.000000686 33 1 -0.000000050 -0.000000449 0.000000424 34 1 -0.000000011 -0.000000871 0.000000265 35 1 0.000000082 0.000000634 -0.000000757 36 1 0.000000102 0.000000413 -0.000000968 37 1 0.000000186 0.000000208 -0.000001285 38 1 -0.000000105 0.000000442 0.000000526 39 1 -0.000000042 0.000000787 0.000000096 40 1 0.000000099 -0.000000717 -0.000000383 41 1 -0.000000022 0.000000878 0.000000020 42 1 -0.000000116 -0.000001101 0.000001032 43 1 0.000000120 -0.000001043 -0.000000509 44 1 -0.000000306 0.000000251 0.000001812 45 1 0.000000104 -0.000000567 -0.000000421 46 1 0.000000007 0.000000724 -0.000000039 47 1 0.000000071 -0.000000065 -0.000000165 48 1 -0.000000062 0.000001249 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001812 RMS 0.000000512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000040 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= -4.64D-11 DEPred=-2.40D-11 R= 1.93D+00 Trust test= 1.93D+00 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-2.59178749D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390888D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 -0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 -0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 -0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -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 0.000106 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.089246D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740238 -1.726745 2.571931 2 9 0 -3.562982 -1.071721 1.753735 3 9 0 -7.004195 -1.083816 -1.411488 4 8 0 -0.860877 0.258416 -1.269415 5 7 0 -2.103431 2.031829 0.710574 6 7 0 1.541891 -1.033037 0.241345 7 7 0 -1.798951 2.729490 -0.403101 8 7 0 -3.482861 3.731127 0.711409 9 7 0 8.620897 0.986251 -1.665578 10 6 0 -1.547673 -0.221136 -0.144942 11 6 0 -0.889171 -1.576774 0.259131 12 6 0 -1.407269 0.798714 1.007970 13 6 0 -3.027267 -0.455960 -0.471874 14 6 0 -0.801488 -2.524483 -0.938166 15 6 0 0.471838 -1.400774 0.874598 16 6 0 -3.961824 -0.867176 0.477998 17 6 0 -3.505990 -0.269884 -1.770081 18 6 0 2.641009 -0.979587 1.066897 19 6 0 -5.299327 -1.084657 0.194714 20 6 0 -4.839767 -0.476108 -2.105831 21 6 0 -3.110392 2.639884 1.357011 22 6 0 2.392177 -1.322890 2.372482 23 6 0 -5.716761 -0.880291 -1.111851 24 6 0 3.933570 -0.568409 0.501220 25 6 0 -2.655835 3.736680 -0.358000 26 6 0 5.117448 -0.612720 1.250853 27 6 0 3.990418 -0.117223 -0.824677 28 6 0 6.322800 -0.213584 0.698917 29 6 0 5.191535 0.283528 -1.386911 30 6 0 6.367414 0.238953 -0.627050 31 6 0 7.609973 0.651041 -1.200499 32 1 0 -1.538715 -2.019649 1.021256 33 1 0 -0.345885 1.022460 1.144155 34 1 0 -1.815364 0.405586 1.939290 35 1 0 -0.137771 -2.107005 -1.696574 36 1 0 -1.789405 -2.680589 -1.379118 37 1 0 -0.406972 -3.493566 -0.621791 38 1 0 -1.036868 1.216788 -1.329820 39 1 0 -2.794844 0.038096 -2.528393 40 1 0 -5.988628 -1.401937 0.967918 41 1 0 -5.200522 -0.328863 -3.117456 42 1 0 -3.527661 2.261449 2.279961 43 1 0 3.074635 -1.355159 3.209621 44 1 0 -2.674797 4.499363 -1.124223 45 1 0 5.104022 -0.969983 2.275517 46 1 0 3.073654 -0.085935 -1.403033 47 1 0 7.234551 -0.252404 1.285445 48 1 0 5.227020 0.633228 -2.413302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429018 0.000000 3 F 8.732538 4.675545 0.000000 4 O 4.610897 4.267326 6.289843 0.000000 5 N 5.067344 3.584759 6.182870 2.934159 0.000000 6 N 2.560374 5.324336 8.704598 3.118259 4.785599 7 N 5.929277 4.713062 6.530904 2.781490 1.348967 8 N 7.147340 4.915304 6.331679 4.781023 2.188708 9 N 9.349953 12.820837 15.763668 9.517917 11.034063 10 C 3.857821 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104542 6.358262 2.388551 3.834090 12 C 3.665473 2.949880 6.381479 2.403529 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905297 14 C 3.915876 4.121006 6.385384 2.803173 5.017308 15 C 1.749067 4.142576 7.824176 3.020900 4.294378 16 C 5.218505 1.352190 3.587912 3.733133 3.451369 17 C 6.245475 3.614341 3.609503 2.743426 3.663155 18 C 2.536987 6.242575 9.959077 4.387962 5.630747 19 C 6.522252 2.333582 2.342320 4.862854 4.493590 20 C 7.387963 4.108672 2.352906 4.131668 4.659337 21 C 5.947338 3.760085 6.057410 4.198788 1.342230 22 C 1.712244 5.992483 10.132492 5.132865 5.850348 23 C 7.481949 3.589845 1.337420 4.990098 4.985762 24 C 3.978311 7.617113 11.115701 5.177404 6.576508 25 C 7.068720 5.329452 6.576872 4.018814 2.086508 26 C 4.705983 8.707092 12.419510 6.546068 7.708868 27 C 4.969022 8.038229 11.052609 4.886099 6.641568 28 C 6.079707 9.978864 13.521091 7.463399 8.720286 29 C 6.287104 9.399038 12.272166 6.053605 7.789257 30 C 6.764803 10.295570 13.459754 7.256804 8.761213 31 C 8.190137 11.684619 14.718293 8.480224 9.995449 32 H 2.772005 2.352179 6.055204 3.300942 4.102427 33 H 3.282732 3.886760 7.436451 2.583467 2.072628 34 H 3.387944 2.295874 6.353739 3.350895 2.058493 35 H 4.374429 4.970766 6.948091 2.510093 5.175725 36 H 4.787452 3.943196 5.453877 3.084145 5.164524 37 H 3.825912 4.633449 7.067805 3.834425 5.931540 38 H 5.200591 4.596394 6.395971 0.976268 2.442347 39 H 6.451726 4.489805 4.497199 2.318144 3.865738 40 H 6.925026 2.571052 2.606559 5.835774 5.191506 41 H 8.343610 5.192482 2.594902 4.753175 5.460646 42 H 5.848580 3.374639 6.074856 4.870518 2.131697 43 H 2.448293 6.801317 11.091037 6.176864 6.673028 44 H 8.005525 6.333127 7.070933 4.614869 3.127565 45 H 4.438825 8.683292 12.657641 7.046668 7.962870 46 H 4.892589 7.414978 10.127136 3.951831 5.979505 47 H 6.782687 10.838695 14.515736 8.504364 9.630479 48 H 7.110079 9.875990 12.391710 6.205760 8.090130 6 7 8 9 10 6 N 0.000000 7 N 5.072785 0.000000 8 N 6.940198 2.254099 0.000000 9 N 7.604354 10.639829 12.636668 0.000000 10 C 3.217733 2.972538 4.483155 10.352291 0.000000 11 C 2.491191 4.450860 5.924998 10.035686 1.560337 12 C 3.555358 2.423311 3.604869 10.380132 1.545644 13 C 4.660355 3.414760 4.374863 11.797654 1.533371 14 C 3.017795 5.374519 7.003107 10.081455 2.547822 15 C 1.296632 4.883450 6.480949 8.863269 2.551359 16 C 5.511297 4.288399 4.629069 12.897867 2.575568 17 C 5.487198 3.711989 4.708122 12.192218 2.545282 18 C 1.375665 5.969204 7.734274 6.862216 4.425930 19 C 6.841572 5.211308 5.172843 14.195844 3.864705 20 C 6.822388 4.735157 5.242029 13.547022 3.840311 21 C 6.031484 2.196794 1.321494 12.226761 3.589344 22 C 2.312736 6.456872 7.925801 7.773997 4.803509 23 C 7.385289 5.374205 5.438728 14.469244 4.330207 24 C 2.450213 6.675008 8.575176 5.392867 5.530113 25 C 6.382030 1.323146 1.351902 11.680723 4.115547 26 C 3.739035 7.857640 9.650147 4.830780 6.820954 27 C 2.823189 6.465160 8.545131 4.833850 5.580617 28 C 4.872162 8.708557 10.569384 3.508803 7.915585 29 C 4.207666 7.471111 9.567342 3.511695 6.871251 30 C 5.065346 8.540635 10.536350 2.591367 7.943092 31 C 6.460390 9.668694 11.670188 1.162168 9.259447 32 H 3.327432 4.964961 6.078416 10.930336 2.143536 33 H 2.933229 2.723849 4.167106 9.396759 2.156988 34 H 4.027880 3.299636 3.917584 11.056572 2.192821 35 H 2.780324 5.274872 7.146454 9.288889 2.819909 36 H 4.054363 5.497423 6.953287 11.040931 2.762342 37 H 3.255346 6.380584 7.964591 10.132160 3.498196 38 H 3.765669 1.930763 4.058498 9.666349 1.931964 39 H 5.256048 3.571032 4.960661 11.487497 2.702495 40 H 7.574478 6.041670 5.717780 15.035856 4.728090 41 H 7.565550 5.319016 5.839014 13.959552 4.710706 42 H 6.380435 3.225884 2.149958 12.836700 3.995465 43 H 3.356149 7.313546 8.666726 7.746663 5.822785 44 H 7.088912 2.102278 2.147719 11.841778 4.951012 45 H 4.102512 8.277205 9.913699 5.632717 7.117895 46 H 2.438704 5.715659 7.875832 5.656007 4.791423 47 H 5.840027 9.661627 11.448186 3.487801 8.898002 48 H 4.837743 7.602597 9.758218 3.493153 7.195266 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074135 0.000000 15 C 1.504035 2.895959 3.866445 2.483987 0.000000 16 C 3.161112 3.095450 1.394543 3.839258 4.483233 17 C 3.559972 3.641991 1.396117 3.617959 4.908804 18 C 3.670325 4.422033 5.896724 4.272911 2.218035 19 C 4.437995 4.399612 2.449868 4.856652 5.819666 20 C 4.734102 4.806556 2.440365 4.676214 6.160448 21 C 4.890743 2.532265 3.596662 6.104880 5.421441 22 C 3.911260 4.560579 6.181610 4.754336 2.436683 23 C 5.066587 5.087673 2.796963 5.185888 6.520402 24 C 4.932975 5.536279 7.029424 5.321544 3.579920 25 C 5.633359 3.472238 4.210601 6.555711 6.139631 26 C 6.163797 6.680050 8.326389 6.593971 4.726975 27 C 5.207237 5.773436 7.034708 5.363780 4.112838 28 C 7.352837 7.802193 9.426200 7.666536 5.972774 29 C 6.568498 7.038827 8.302580 6.633447 5.497893 30 C 7.532609 7.964441 9.421625 7.689377 6.300909 31 C 8.906690 9.284923 10.719478 8.994745 7.711610 32 H 1.094934 2.821458 2.624947 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138168 2.571653 34 H 2.758717 1.090160 2.832787 4.230012 3.102870 35 H 2.161141 4.167660 3.546128 1.090867 2.735198 36 H 2.170873 4.236716 2.702660 1.093063 3.439532 37 H 2.163939 4.698976 4.014408 1.093096 2.718688 38 H 3.217230 2.403591 2.737855 3.769072 3.739958 39 H 3.742951 3.874244 2.127765 3.615121 4.931725 40 H 5.151447 5.082649 3.426008 5.639121 6.461140 41 H 5.616616 5.716585 3.426120 5.377876 7.018630 42 H 5.077138 2.872911 3.899654 6.379146 5.602046 43 H 4.946339 5.438189 7.182978 5.796188 3.496994 44 H 6.482404 4.455074 5.010492 7.271747 6.979127 45 H 6.352351 6.865265 8.598269 6.900672 4.858526 46 H 4.548558 5.164709 6.182655 4.602102 3.699439 47 H 8.294706 8.709931 10.413190 8.642032 6.871815 48 H 7.030917 7.466343 8.549194 6.963481 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629995 6.807181 0.000000 19 C 1.384363 2.782145 7.988784 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714441 4.289749 6.801717 4.473765 4.969046 22 C 6.646057 7.284094 1.372708 7.997415 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901079 7.784278 1.469617 9.252397 9.152961 25 C 4.857982 4.332354 7.233951 5.526195 5.056882 26 C 9.115659 9.143701 2.510216 10.480809 10.508670 27 C 8.093055 7.557329 2.478433 9.395448 8.929856 28 C 10.307738 10.134309 3.778591 11.665625 11.512534 29 C 9.412013 8.723532 3.757901 10.697273 10.085679 30 C 10.446904 9.952363 4.270877 11.770305 11.326916 31 C 11.791048 11.168579 5.700055 13.099972 12.533400 32 H 2.737659 3.837110 4.307425 3.962270 4.801889 33 H 4.133946 4.488785 3.596623 5.466074 5.744833 34 H 2.891814 4.132059 4.747529 4.171614 5.127125 35 H 4.570483 3.837358 4.077923 5.591406 4.993605 36 H 3.384782 2.985133 5.339004 4.164553 3.833088 37 H 4.554605 4.616774 4.296736 5.514042 5.563911 38 H 4.020757 2.915577 4.908675 5.078328 4.234399 39 H 3.349589 1.084259 6.596233 3.866306 2.150506 40 H 2.152655 3.865446 8.640533 1.083350 3.409542 41 H 3.840761 2.165719 8.911894 3.398744 1.084071 42 H 3.636463 4.776081 7.073071 4.322439 5.333949 43 H 7.563838 8.323454 2.218187 8.904273 9.574160 44 H 5.746590 4.884028 7.942147 6.309440 5.514161 45 H 9.242900 9.538831 2.743590 10.610021 10.877457 46 H 7.324382 6.592441 2.662020 8.582369 7.954144 47 H 11.242274 11.166726 4.655877 12.608744 12.543523 48 H 9.749137 8.803113 4.626057 10.979838 10.132392 21 22 23 24 25 21 C 0.000000 22 C 6.856605 0.000000 23 C 5.027928 8.836930 0.000000 24 C 7.787357 2.539047 9.789185 0.000000 25 C 2.085868 7.650960 5.590526 7.917847 0.000000 26 C 8.848054 3.031419 11.092071 1.401956 9.051498 27 C 7.923567 3.772246 9.741358 1.401714 7.696949 28 C 9.877271 4.413749 12.193211 2.423510 9.865978 29 C 9.055579 4.954798 10.973652 2.423491 8.635052 30 C 9.976461 5.219105 12.145576 2.801503 9.681192 31 C 11.199222 6.624801 13.414718 4.230702 10.752570 32 H 4.928910 4.214641 4.827458 5.685283 6.023755 33 H 3.209964 3.808731 6.128322 4.610636 3.867729 34 H 2.647307 4.569320 5.117015 6.005577 4.132810 35 H 6.379170 4.855171 5.742112 4.875797 6.502390 36 H 6.126895 5.779574 4.328583 6.383527 6.555511 37 H 6.988801 4.638183 5.938284 5.353317 7.576504 38 H 3.680186 5.649368 5.132899 5.589712 3.148864 39 H 4.686708 7.264712 3.374555 7.403915 4.290623 40 H 4.977143 8.498055 2.161357 9.968079 6.266654 41 H 5.762201 9.422133 2.143135 9.827708 5.533414 42 H 1.081279 6.921020 5.115376 8.175695 3.145668 43 H 7.592569 1.080552 9.807613 2.948251 8.455355 44 H 3.131122 8.473476 6.180160 8.484980 1.081269 45 H 9.019501 2.736430 11.338943 2.163181 9.450051 46 H 7.300025 4.031004 8.831035 2.144392 6.966457 47 H 10.741895 5.077025 13.186271 3.407542 10.790432 48 H 9.367730 5.896309 11.124336 3.407547 8.717515 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807105 6.131721 8.072744 7.510004 8.386005 33 H 5.703789 4.896805 6.796866 6.133134 6.987090 34 H 7.040936 6.451353 8.255398 7.757264 8.577396 35 H 6.207861 4.664909 7.145796 5.849106 6.997487 36 H 7.674467 6.347015 8.729960 7.584165 8.696150 37 H 6.505789 5.547782 7.602130 6.796699 7.734599 38 H 6.919724 5.225740 7.767010 6.298193 7.501562 39 H 8.792647 6.997611 9.675242 8.071274 9.359616 40 H 11.137677 10.219846 12.371572 11.549115 12.566153 41 H 11.208176 9.474967 12.139396 10.552945 11.846589 42 H 9.168306 8.474572 10.278962 9.663462 10.509696 43 H 2.925931 4.318183 4.261150 5.319273 5.301285 44 H 9.617352 8.113426 10.319518 8.928687 10.007989 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302471 3.269920 0.000000 34 H 9.937580 2.607889 1.781051 0.000000 35 H 8.238959 3.058901 4.231620 4.727255 0.000000 36 H 9.973964 2.502295 4.707784 4.531775 1.776983 37 H 9.043455 2.480499 4.849411 4.872996 1.774874 38 H 8.666293 4.031617 2.576000 3.457049 3.462728 39 H 10.507103 4.290942 4.522608 4.588532 3.514744 40 H 13.922596 4.492898 6.144047 4.650466 6.467547 41 H 12.990139 5.778973 6.599614 6.129388 5.550869 42 H 11.779385 4.885493 3.598451 2.547988 6.810842 43 H 6.636511 5.149125 4.649643 5.350332 5.912324 44 H 10.981434 6.956384 4.760066 5.184858 7.099873 45 H 4.581505 6.841120 5.911962 7.062800 6.674333 46 H 4.600254 5.557912 4.405673 5.942661 3.805804 47 H 2.671529 8.953388 7.688189 9.097331 8.165973 48 H 2.673887 8.037980 6.623010 8.282032 6.066594 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969672 4.804738 0.000000 39 H 3.118172 4.670086 2.432359 0.000000 40 H 4.977650 6.169033 6.054523 4.949560 0.000000 41 H 4.493123 6.262732 4.787557 2.503785 4.296845 42 H 6.390159 7.160940 4.508424 5.347951 4.604151 43 H 6.817050 5.601258 6.642732 8.325668 9.336496 44 H 7.238826 8.323604 3.674287 4.678569 7.084058 45 H 7.987606 6.718178 7.449225 9.299777 11.177803 46 H 5.512000 4.933259 4.312637 5.976713 9.459293 47 H 9.717395 8.516781 8.798551 10.733989 13.276849 48 H 7.828227 7.209841 6.383632 8.044733 11.889714 41 42 43 44 45 41 H 0.000000 42 H 6.216132 0.000000 43 H 10.467255 7.585146 0.000000 44 H 5.802072 4.162224 9.279741 0.000000 45 H 11.648125 9.216731 2.267007 10.098614 0.000000 46 H 8.453417 7.915303 4.784089 7.358491 4.293677 47 H 13.191756 11.096564 4.714173 11.250821 2.456485 48 H 10.495479 10.065896 6.340639 8.890862 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1742398859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3136. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3402 3219. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3136. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3127 1891. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000215 -0.000000833 -0.000000575 2 9 0.000000086 -0.000000896 -0.000000298 3 9 -0.000000027 0.000000112 -0.000000305 4 8 0.000000008 0.000000455 0.000000229 5 7 -0.000000095 -0.000000458 0.000000862 6 7 -0.000000100 -0.000000000 -0.000000426 7 7 -0.000000037 0.000000173 0.000001470 8 7 -0.000000059 -0.000000334 0.000001724 9 7 -0.000000113 0.000001115 0.000000271 10 6 -0.000000150 0.000000004 -0.000000044 11 6 0.000000143 -0.000000280 -0.000000577 12 6 -0.000000037 -0.000000541 0.000000391 13 6 -0.000000035 -0.000000046 0.000000062 14 6 0.000000073 0.000000385 -0.000000846 15 6 -0.000000007 -0.000000311 -0.000000576 16 6 0.000000191 -0.000000318 -0.000000472 17 6 0.000000039 0.000000456 0.000000091 18 6 0.000000266 -0.000000224 -0.000000235 19 6 0.000000016 -0.000000409 -0.000000320 20 6 0.000000074 0.000000552 -0.000000137 21 6 -0.000000219 -0.000000755 0.000000883 22 6 -0.000000013 -0.000000838 -0.000000522 23 6 0.000000037 0.000000042 -0.000000007 24 6 0.000000007 0.000000044 -0.000000278 25 6 -0.000000498 -0.000000163 0.000001173 26 6 0.000000055 -0.000000146 -0.000000270 27 6 0.000000052 0.000000512 -0.000000061 28 6 0.000000059 0.000000127 -0.000000252 29 6 -0.000000017 0.000000840 0.000000055 30 6 -0.000000071 0.000000581 0.000000078 31 6 -0.000000052 0.000000904 0.000000180 32 1 0.000000155 -0.000000484 -0.000000721 33 1 -0.000000034 -0.000000480 0.000000419 34 1 0.000000035 -0.000000793 0.000000205 35 1 0.000000098 0.000000615 -0.000000792 36 1 0.000000156 0.000000404 -0.000000957 37 1 0.000000207 0.000000198 -0.000001308 38 1 -0.000000124 0.000000406 0.000000479 39 1 -0.000000080 0.000000811 0.000000072 40 1 0.000000108 -0.000000720 -0.000000398 41 1 -0.000000048 0.000000881 -0.000000026 42 1 -0.000000057 -0.000001092 0.000000907 43 1 0.000000117 -0.000001079 -0.000000538 44 1 -0.000000297 0.000000304 0.000001817 45 1 0.000000103 -0.000000572 -0.000000393 46 1 -0.000000054 0.000000726 -0.000000065 47 1 0.000000008 -0.000000087 -0.000000175 48 1 -0.000000081 0.000001211 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001817 RMS 0.000000514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000045 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= 4.46D-11 DEPred=-6.09D-12 R=-7.32D+00 Trust test=-7.32D+00 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-3.86496745D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 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-3.13561 -0.00000 0.00000 -0.00000 -0.00000 -3.13561 D102 0.01473 -0.00000 0.00000 -0.00000 -0.00000 0.01473 D103 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 -0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 -0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14036 0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.108529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726696 2.571943 2 9 0 -3.562989 -1.071733 1.753726 3 9 0 -7.004180 -1.083841 -1.411520 4 8 0 -0.860875 0.258446 -1.269395 5 7 0 -2.103460 2.031834 0.710596 6 7 0 1.541899 -1.033024 0.241347 7 7 0 -1.798975 2.729509 -0.403069 8 7 0 -3.482920 3.731107 0.711423 9 7 0 8.620920 0.986174 -1.665609 10 6 0 -1.547674 -0.221120 -0.144931 11 6 0 -0.889164 -1.576755 0.259136 12 6 0 -1.407286 0.798724 1.007989 13 6 0 -3.027264 -0.455953 -0.471874 14 6 0 -0.801475 -2.524457 -0.938165 15 6 0 0.471844 -1.400749 0.874604 16 6 0 -3.961824 -0.867184 0.477988 17 6 0 -3.505980 -0.269873 -1.770083 18 6 0 2.641016 -0.979569 1.066900 19 6 0 -5.299323 -1.084676 0.194694 20 6 0 -4.839753 -0.476108 -2.105844 21 6 0 -3.110443 2.639865 1.357021 22 6 0 2.392181 -1.322852 2.372490 23 6 0 -5.716749 -0.880306 -1.111872 24 6 0 3.933580 -0.568408 0.501217 25 6 0 -2.655880 3.736681 -0.357974 26 6 0 5.117458 -0.612715 1.250851 27 6 0 3.990432 -0.117246 -0.824688 28 6 0 6.322812 -0.213598 0.698908 29 6 0 5.191552 0.283486 -1.386929 30 6 0 6.367431 0.238915 -0.627067 31 6 0 7.609993 0.650981 -1.200523 32 1 0 -1.538706 -2.019638 1.021259 33 1 0 -0.345904 1.022481 1.144179 34 1 0 -1.815381 0.405587 1.939306 35 1 0 -0.137763 -2.106971 -1.696573 36 1 0 -1.789390 -2.680573 -1.379115 37 1 0 -0.406947 -3.493538 -0.621796 38 1 0 -1.036874 1.216817 -1.329797 39 1 0 -2.794832 0.038118 -2.528389 40 1 0 -5.988626 -1.401967 0.967892 41 1 0 -5.200502 -0.328861 -3.117471 42 1 0 -3.527718 2.261414 2.279962 43 1 0 3.074639 -1.355114 3.209629 44 1 0 -2.674844 4.499371 -1.124191 45 1 0 5.104029 -0.969959 2.275522 46 1 0 3.073669 -0.085960 -1.403045 47 1 0 7.234564 -0.252416 1.285437 48 1 0 5.227040 0.633168 -2.413325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732540 4.675546 0.000000 4 O 4.610882 4.267325 6.289843 0.000000 5 N 5.067324 3.584755 6.182869 2.934159 0.000000 6 N 2.560374 5.324346 8.704597 3.118262 4.785623 7 N 5.929255 4.713061 6.530909 2.781493 1.348967 8 N 7.147323 4.915290 6.331657 4.781019 2.188708 9 N 9.349954 12.820861 15.763670 9.517931 11.034133 10 C 3.857811 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358260 2.388550 3.834090 12 C 3.665455 2.949879 6.381481 2.403528 1.446949 13 C 5.007363 2.370545 4.134373 2.416537 2.905295 14 C 3.915886 4.121001 6.385373 2.803176 5.017307 15 C 1.749067 4.142582 7.824175 3.020894 4.294382 16 C 5.218506 1.352190 3.587912 3.733132 3.451366 17 C 6.245470 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242588 9.959078 4.387960 5.630768 19 C 6.522255 2.333582 2.342320 4.862854 4.493588 20 C 7.387961 4.108671 2.352906 4.131669 4.659336 21 C 5.947322 3.760070 6.057392 4.198782 1.342230 22 C 1.712244 5.992493 10.132494 5.132855 5.850349 23 C 7.481950 3.589845 1.337420 4.990099 4.985761 24 C 3.978312 7.617130 11.115702 5.177408 6.576545 25 C 7.068700 5.329444 6.576861 4.018812 2.086508 26 C 4.705983 8.707108 12.419512 6.546069 7.708901 27 C 4.969022 8.038248 11.052609 4.886112 6.641623 28 C 6.079708 9.978883 13.521093 7.463404 8.720330 29 C 6.287104 9.399060 12.272166 6.053620 7.789322 30 C 6.764803 10.295591 13.459755 7.256815 8.761272 31 C 8.190138 11.684642 14.718294 8.480238 9.995514 32 H 2.772008 2.352181 6.055207 3.300943 4.102424 33 H 3.282710 3.886761 7.436452 2.583463 2.072628 34 H 3.387928 2.295876 6.353744 3.350894 2.058493 35 H 4.374439 4.970760 6.948073 2.510093 5.175725 36 H 4.787459 3.943186 5.453864 3.084155 5.164524 37 H 3.825929 4.633448 7.067799 3.834426 5.931539 38 H 5.200574 4.596393 6.395971 0.976267 2.442348 39 H 6.451719 4.489805 4.497199 2.318146 3.865737 40 H 6.925031 2.571051 2.606560 5.835774 5.191503 41 H 8.343607 5.192482 2.594902 4.753175 5.460645 42 H 5.848567 3.374616 6.074830 4.870511 2.131696 43 H 2.448292 6.801327 11.091041 6.176852 6.673026 44 H 8.005504 6.333120 7.070924 4.614869 3.127565 45 H 4.438825 8.683307 12.657644 7.046665 7.962891 46 H 4.892590 7.414997 10.127135 3.951849 5.979565 47 H 6.782687 10.838714 14.515738 8.504368 9.630520 48 H 7.110080 9.876012 12.391710 6.205780 8.090203 6 7 8 9 10 6 N 0.000000 7 N 5.072806 0.000000 8 N 6.940225 2.254099 0.000000 9 N 7.604354 10.639899 12.636768 0.000000 10 C 3.217741 2.972541 4.483148 10.352311 0.000000 11 C 2.491190 4.450863 5.924993 10.035685 1.560337 12 C 3.555381 2.423311 3.604869 10.380182 1.545644 13 C 4.660359 3.414762 4.374848 11.797667 1.533370 14 C 3.017784 5.374523 7.003098 10.081430 2.547822 15 C 1.296631 4.883452 6.480952 8.863269 2.551358 16 C 5.511303 4.288400 4.629052 12.897883 2.575567 17 C 5.487197 3.711993 4.708105 12.192222 2.545281 18 C 1.375665 5.969220 7.734302 6.862216 4.425935 19 C 6.841575 5.211311 5.172823 14.195855 3.864704 20 C 6.822385 4.735162 5.242009 13.547022 3.840310 21 C 6.031511 2.196793 1.321494 12.226850 3.589337 22 C 2.312736 6.456868 7.925810 7.773998 4.803507 23 C 7.385289 5.374209 5.438707 14.469248 4.330207 24 C 2.450213 6.675041 8.575226 5.392867 5.530124 25 C 6.382054 1.323146 1.351902 11.680814 4.115543 26 C 3.739035 7.857668 9.650196 4.830780 6.820963 27 C 2.823189 6.465216 8.545201 4.833850 5.580635 28 C 4.872162 8.708597 10.569449 3.508803 7.915597 29 C 4.207666 7.471177 9.567427 3.511695 6.871271 30 C 5.065346 8.540692 10.536431 2.591367 7.943109 31 C 6.460390 9.668759 11.670281 1.162168 9.259466 32 H 3.327431 4.964962 6.078408 10.930333 2.143536 33 H 2.933259 2.723846 4.167110 9.396817 2.156988 34 H 4.027901 3.299636 3.917584 11.056621 2.192822 35 H 2.780316 5.274876 7.146445 9.288867 2.819907 36 H 4.054356 5.497431 6.953275 11.040909 2.762344 37 H 3.255326 6.380588 7.964583 10.132116 3.498197 38 H 3.765680 1.930767 4.058495 9.666383 1.931964 39 H 5.256046 3.571037 4.960647 11.487498 2.702495 40 H 7.574482 6.041672 5.717761 15.035870 4.728089 41 H 7.565545 5.319022 5.838994 13.959546 4.710706 42 H 6.380462 3.225883 2.149958 12.836791 3.995454 43 H 3.356148 7.313538 8.666733 7.746665 5.822782 44 H 7.088936 2.102278 2.147719 11.841874 4.951010 45 H 4.102513 8.277220 9.913734 5.632717 7.117900 46 H 2.438704 5.715722 7.875903 5.656007 4.791444 47 H 5.840027 9.661664 11.448249 3.487802 8.898013 48 H 4.837742 7.602675 9.758314 3.493153 7.195289 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074130 0.000000 15 C 1.504035 2.895963 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839252 4.483236 17 C 3.559971 3.641992 1.396117 3.617953 4.908801 18 C 3.670325 4.422052 5.896728 4.272904 2.218035 19 C 4.437994 4.399613 2.449868 4.856642 5.819668 20 C 4.734100 4.806556 2.440365 4.676206 6.160445 21 C 4.890737 2.532265 3.596646 6.104870 5.421445 22 C 3.911260 4.560580 6.181610 4.754337 2.436683 23 C 5.066585 5.087674 2.796963 5.185878 6.520401 24 C 4.932974 5.536309 7.029431 5.321531 3.579920 25 C 5.633357 3.472238 4.210592 6.555707 6.139633 26 C 6.163796 6.680076 8.326395 6.593960 4.726975 27 C 5.207236 5.773480 7.034718 5.363759 4.112838 28 C 7.352837 7.802227 9.426208 7.666521 5.972774 29 C 6.568496 7.038875 8.302592 6.633423 5.497893 30 C 7.532608 7.964484 9.421636 7.689357 6.300909 31 C 8.906688 9.284971 10.719491 8.994723 7.711610 32 H 1.094934 2.821456 2.624950 2.153531 2.108754 33 H 2.799010 1.093227 3.462237 4.138172 2.571658 34 H 2.758718 1.090160 2.832790 4.230012 3.102876 35 H 2.161141 4.167662 3.546119 1.090867 2.735199 36 H 2.170873 4.236718 2.702656 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718685 38 H 3.217230 2.403591 2.737854 3.769074 3.739955 39 H 3.742951 3.874245 2.127766 3.615118 4.931721 40 H 5.151446 5.082649 3.426008 5.639111 6.461143 41 H 5.616614 5.716586 3.426120 5.377868 7.018626 42 H 5.077130 2.872910 3.899634 6.379131 5.602050 43 H 4.946339 5.438188 7.182978 5.796190 3.496994 44 H 6.482403 4.455074 5.010485 7.271746 6.979129 45 H 6.352352 6.865282 8.598273 6.900668 4.858527 46 H 4.548556 5.164756 6.182666 4.602078 3.699439 47 H 8.294705 8.709962 10.413197 8.642019 6.871815 48 H 7.030915 7.466397 8.549208 6.963454 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630003 6.807180 0.000000 19 C 1.384363 2.782145 7.988790 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714423 4.289733 6.801746 4.473746 4.969028 22 C 6.646062 7.284090 1.372708 7.997421 8.548293 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901089 7.784278 1.469617 9.252404 9.152959 25 C 4.857972 4.332343 7.233974 5.526185 5.056871 26 C 9.115669 9.143701 2.510216 10.480817 10.508668 27 C 8.093068 7.557332 2.478433 9.395456 8.929855 28 C 10.307751 10.134310 3.778591 11.665635 11.512533 29 C 9.412027 8.723536 3.757901 10.697282 10.085678 30 C 10.446918 9.952366 4.270877 11.770315 11.326915 31 C 11.791063 11.168583 5.700056 13.099984 12.533400 32 H 2.737662 3.837113 4.307424 3.962272 4.801892 33 H 4.133947 4.488784 3.596647 5.466076 5.744832 34 H 2.891818 4.132062 4.747549 4.171619 5.127129 35 H 4.570473 3.837345 4.077920 5.591393 4.993588 36 H 3.384772 2.985131 5.338998 4.164539 3.833081 37 H 4.554603 4.616772 4.296722 5.514037 5.563906 38 H 4.020755 2.915576 4.908680 5.078327 4.234399 39 H 3.349589 1.084259 6.596229 3.866306 2.150505 40 H 2.152655 3.865446 8.640540 1.083350 3.409542 41 H 3.840761 2.165719 8.911890 3.398744 1.084071 42 H 3.636438 4.776061 7.073102 4.322412 5.333926 43 H 7.563844 8.323450 2.218187 8.904280 9.574158 44 H 5.746582 4.884020 7.942168 6.309432 5.514152 45 H 9.242909 9.538830 2.743591 10.610029 10.877456 46 H 7.324394 6.592444 2.662020 8.582377 7.954143 47 H 11.242286 11.166727 4.655877 12.608754 12.543522 48 H 9.749152 8.803118 4.626057 10.979848 10.132392 21 22 23 24 25 21 C 0.000000 22 C 6.856615 0.000000 23 C 5.027909 8.836932 0.000000 24 C 7.787405 2.539048 9.789188 0.000000 25 C 2.085868 7.650962 5.590514 7.917890 0.000000 26 C 8.848101 3.031420 11.092074 1.401956 9.051538 27 C 7.923632 3.772246 9.741361 1.401714 7.697015 28 C 9.877331 4.413750 12.193214 2.423510 9.866034 29 C 9.055656 4.954799 10.973655 2.423491 8.635131 30 C 9.976535 5.219106 12.145579 2.801503 9.681266 31 C 11.199305 6.624802 13.414722 4.230702 10.752655 32 H 4.928901 4.214642 4.827461 5.685282 6.023751 33 H 3.209970 3.808732 6.128323 4.610674 3.867730 34 H 2.647307 4.569324 5.117019 6.005607 4.132810 35 H 6.379162 4.855175 5.742096 4.875786 6.502386 36 H 6.126882 5.779574 4.328571 6.383516 6.555508 37 H 6.988793 4.638183 5.938279 5.353291 7.576501 38 H 3.680183 5.649359 5.132898 5.589727 3.148862 39 H 4.686695 7.264706 3.374555 7.403912 4.290615 40 H 4.977124 8.498062 2.161358 9.968088 6.266644 41 H 5.762184 9.422129 2.143135 9.827703 5.533403 42 H 1.081279 6.921035 5.115350 8.175745 3.145668 43 H 7.592578 1.080552 9.807615 2.948251 8.455354 44 H 3.131122 8.473476 6.180151 8.485022 1.081269 45 H 9.019535 2.736431 11.338947 2.163181 9.450076 46 H 7.300091 4.031004 8.831037 2.144392 6.966526 47 H 10.741954 5.077026 13.186275 3.407542 10.790485 48 H 9.367816 5.896310 11.124339 3.407547 8.717608 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131720 8.072742 7.510002 8.386002 33 H 5.703820 4.896859 6.796907 6.133192 6.987142 34 H 7.040963 6.451393 8.255432 7.757310 8.577438 35 H 6.207854 4.664888 7.145784 5.849082 6.997469 36 H 7.674458 6.346998 8.729947 7.584145 8.696132 37 H 6.505767 5.547744 7.602101 6.796656 7.734561 38 H 6.919735 5.225769 7.767028 6.298227 7.501590 39 H 8.792643 6.997610 9.675239 8.071274 9.359616 40 H 11.137687 10.219855 12.371584 11.549126 12.566165 41 H 11.208171 9.474962 12.139391 10.552939 11.846584 42 H 9.168356 8.474636 10.279026 9.663538 10.509771 43 H 2.925932 4.318184 4.261152 5.319274 5.301287 44 H 9.617391 8.113492 10.319573 8.928769 10.008064 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302527 3.269919 0.000000 34 H 9.937626 2.607888 1.781051 0.000000 35 H 8.238938 3.058901 4.231626 4.727257 0.000000 36 H 9.973944 2.502294 4.707788 4.531774 1.776983 37 H 9.043412 2.480501 4.849414 4.872997 1.774873 38 H 8.666326 4.031618 2.575997 3.457050 3.462728 39 H 10.507104 4.290946 4.522607 4.588535 3.514732 40 H 13.922610 4.492900 6.144048 4.650470 6.467534 41 H 12.990134 5.778976 6.599614 6.129392 5.550851 42 H 11.779469 4.885480 3.598458 2.547987 6.810830 43 H 6.636513 5.149126 4.649640 5.350334 5.912329 44 H 10.981521 6.956382 4.760066 5.184858 7.099870 45 H 4.581505 6.841120 5.911981 7.062818 6.674332 46 H 4.600254 5.557910 4.405732 5.942704 3.805777 47 H 2.671529 8.953386 7.688226 9.097363 8.165963 48 H 2.673887 8.037977 6.623074 8.282082 6.066565 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969680 4.804739 0.000000 39 H 3.118177 4.670085 2.432359 0.000000 40 H 4.977635 6.169028 6.054523 4.949560 0.000000 41 H 4.493118 6.262726 4.787556 2.503785 4.296846 42 H 6.390138 7.160928 4.508420 5.347935 4.604124 43 H 6.817052 5.601260 6.642722 8.325661 9.336506 44 H 7.238826 8.323602 3.674287 4.678562 7.084049 45 H 7.987602 6.718166 7.449228 9.299773 11.177813 46 H 5.511981 4.933217 4.312674 5.976713 9.459302 47 H 9.717383 8.516754 8.798567 10.733986 13.276861 48 H 7.828203 7.209792 6.383675 8.044735 11.889725 41 42 43 44 45 41 H 0.000000 42 H 6.216109 0.000000 43 H 10.467251 7.585161 0.000000 44 H 5.802063 4.162224 9.279738 0.000000 45 H 11.648121 9.216770 2.267008 10.098637 0.000000 46 H 8.453411 7.915366 4.784090 7.358561 4.293678 47 H 13.191751 11.096627 4.714174 11.250873 2.456485 48 H 10.495473 10.065979 6.340640 8.890960 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757733 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1737356273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3342 3025. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2433 767. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000114 -0.000001052 -0.000000759 2 9 0.000000056 -0.000000864 -0.000000377 3 9 0.000000062 0.000000128 -0.000000234 4 8 -0.000000075 0.000000387 0.000000088 5 7 -0.000000079 -0.000000335 0.000000838 6 7 0.000000145 -0.000000033 -0.000000399 7 7 -0.000000359 -0.000000163 0.000000757 8 7 -0.000000398 -0.000000672 0.000001223 9 7 -0.000000088 0.000001148 0.000000290 10 6 0.000000111 -0.000000077 -0.000000010 11 6 0.000000046 -0.000000045 -0.000000483 12 6 -0.000000053 -0.000000385 0.000000342 13 6 0.000000021 0.000000027 -0.000000237 14 6 0.000000159 0.000000208 -0.000000952 15 6 0.000000121 -0.000000313 -0.000000371 16 6 -0.000000038 -0.000000507 0.000000027 17 6 -0.000000041 0.000000474 -0.000000067 18 6 -0.000000049 -0.000000302 -0.000000397 19 6 0.000000142 -0.000000370 -0.000000225 20 6 -0.000000082 0.000000494 -0.000000022 21 6 -0.000000030 -0.000000651 0.000001303 22 6 0.000000175 -0.000000700 -0.000000463 23 6 0.000000026 0.000000129 -0.000000383 24 6 0.000000075 0.000000025 -0.000000207 25 6 0.000000052 0.000000243 0.000001917 26 6 0.000000115 -0.000000202 -0.000000281 27 6 -0.000000036 0.000000601 -0.000000157 28 6 -0.000000036 0.000000071 -0.000000072 29 6 -0.000000029 0.000000818 0.000000088 30 6 0.000000008 0.000000617 -0.000000018 31 6 -0.000000119 0.000000887 0.000000159 32 1 0.000000137 -0.000000462 -0.000000721 33 1 -0.000000048 -0.000000435 0.000000450 34 1 -0.000000030 -0.000000891 0.000000239 35 1 0.000000095 0.000000663 -0.000000755 36 1 0.000000115 0.000000432 -0.000000949 37 1 0.000000164 0.000000231 -0.000001274 38 1 -0.000000090 0.000000484 0.000000546 39 1 -0.000000022 0.000000788 0.000000119 40 1 0.000000072 -0.000000729 -0.000000395 41 1 -0.000000033 0.000000881 0.000000012 42 1 -0.000000144 -0.000001061 0.000001011 43 1 0.000000135 -0.000001015 -0.000000528 44 1 -0.000000275 0.000000225 0.000001782 45 1 0.000000074 -0.000000568 -0.000000424 46 1 -0.000000012 0.000000701 -0.000000037 47 1 0.000000037 -0.000000061 -0.000000178 48 1 -0.000000090 0.000001230 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001917 RMS 0.000000515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000042 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -8.64D-12 DEPred=-1.11D-11 R= 7.79D-01 Trust test= 7.79D-01 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.94002704D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390892D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94473 -0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92864 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 0.00000 0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12695 D3 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D4 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D5 -2.79238 0.00000 0.00000 0.00000 0.00000 -2.79238 D6 -0.71241 0.00000 0.00000 0.00000 0.00000 -0.71241 D7 1.41114 0.00000 0.00000 0.00000 0.00000 1.41114 D8 3.10117 0.00000 0.00000 0.00001 0.00001 3.10118 D9 0.00207 0.00000 0.00000 0.00000 0.00000 0.00208 D10 -0.99656 0.00000 0.00000 0.00001 0.00001 -0.99655 D11 1.08634 0.00000 0.00000 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0.00000 0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.330381D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726737 2.571934 2 9 0 -3.562985 -1.071724 1.753733 3 9 0 -7.004191 -1.083822 -1.411497 4 8 0 -0.860876 0.258422 -1.269410 5 7 0 -2.103437 2.031831 0.710579 6 7 0 1.541893 -1.033034 0.241346 7 7 0 -1.798956 2.729494 -0.403095 8 7 0 -3.482873 3.731124 0.711411 9 7 0 8.620900 0.986238 -1.665586 10 6 0 -1.547673 -0.221133 -0.144939 11 6 0 -0.889170 -1.576770 0.259134 12 6 0 -1.407273 0.798716 1.007975 13 6 0 -3.027266 -0.455959 -0.471874 14 6 0 -0.801486 -2.524478 -0.938164 15 6 0 0.471840 -1.400770 0.874600 16 6 0 -3.961824 -0.867178 0.477996 17 6 0 -3.505987 -0.269882 -1.770081 18 6 0 2.641011 -0.979584 1.066898 19 6 0 -5.299326 -1.084662 0.194709 20 6 0 -4.839763 -0.476108 -2.105835 21 6 0 -3.110403 2.639881 1.357013 22 6 0 2.392178 -1.322884 2.372484 23 6 0 -5.716758 -0.880294 -1.111857 24 6 0 3.933572 -0.568409 0.501219 25 6 0 -2.655842 3.736681 -0.357994 26 6 0 5.117451 -0.612719 1.250852 27 6 0 3.990420 -0.117228 -0.824680 28 6 0 6.322802 -0.213587 0.698914 29 6 0 5.191537 0.283519 -1.386916 30 6 0 6.367417 0.238946 -0.627054 31 6 0 7.609976 0.651030 -1.200505 32 1 0 -1.538713 -2.019646 1.021259 33 1 0 -0.345889 1.022465 1.144161 34 1 0 -1.815369 0.405587 1.939294 35 1 0 -0.137770 -2.106999 -1.696572 36 1 0 -1.789402 -2.680586 -1.379115 37 1 0 -0.406968 -3.493561 -0.621790 38 1 0 -1.036869 1.216794 -1.329815 39 1 0 -2.794841 0.038101 -2.528392 40 1 0 -5.988628 -1.401944 0.967911 41 1 0 -5.200516 -0.328863 -3.117460 42 1 0 -3.527674 2.261443 2.279961 43 1 0 3.074637 -1.355151 3.209623 44 1 0 -2.674804 4.499366 -1.124216 45 1 0 5.104024 -0.969978 2.275517 46 1 0 3.073656 -0.085940 -1.403036 47 1 0 7.234554 -0.252406 1.285442 48 1 0 5.227023 0.633217 -2.413307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732540 4.675545 0.000000 4 O 4.610894 4.267326 6.289843 0.000000 5 N 5.067343 3.584759 6.182870 2.934159 0.000000 6 N 2.560373 5.324339 8.704597 3.118259 4.785604 7 N 5.929275 4.713063 6.530905 2.781491 1.348967 8 N 7.147340 4.915303 6.331675 4.781023 2.188708 9 N 9.349953 12.820842 15.763667 9.517918 11.034076 10 C 3.857821 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104542 6.358261 2.388551 3.834090 12 C 3.665472 2.949880 6.381480 2.403528 1.446949 13 C 5.007368 2.370545 4.134372 2.416537 2.905297 14 C 3.915877 4.121004 6.385380 2.803174 5.017308 15 C 1.749067 4.142578 7.824176 3.020898 4.294380 16 C 5.218507 1.352190 3.587912 3.733133 3.451369 17 C 6.245475 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242579 9.959077 4.387961 5.630752 19 C 6.522254 2.333582 2.342320 4.862854 4.493590 20 C 7.387964 4.108672 2.352906 4.131668 4.659337 21 C 5.947338 3.760084 6.057408 4.198787 1.342230 22 C 1.712244 5.992487 10.132493 5.132863 5.850350 23 C 7.481951 3.589845 1.337420 4.990098 4.985762 24 C 3.978311 7.617118 11.115701 5.177404 6.576516 25 C 7.068719 5.329452 6.576872 4.018814 2.086508 26 C 4.705983 8.707096 12.419510 6.546068 7.708876 27 C 4.969022 8.038233 11.052608 4.886100 6.641579 28 C 6.079707 9.978869 13.521091 7.463399 8.720295 29 C 6.287104 9.399043 12.272164 6.053606 7.789270 30 C 6.764803 10.295575 13.459753 7.256805 8.761225 31 C 8.190137 11.684624 14.718292 8.480226 9.995461 32 H 2.772005 2.352179 6.055205 3.300942 4.102426 33 H 3.282730 3.886760 7.436452 2.583466 2.072628 34 H 3.387945 2.295875 6.353740 3.350895 2.058493 35 H 4.374430 4.970763 6.948086 2.510093 5.175726 36 H 4.787452 3.943192 5.453873 3.084147 5.164524 37 H 3.825914 4.633448 7.067802 3.834425 5.931540 38 H 5.200589 4.596394 6.395971 0.976268 2.442347 39 H 6.451725 4.489805 4.497199 2.318144 3.865737 40 H 6.925029 2.571052 2.606559 5.835774 5.191506 41 H 8.343610 5.192482 2.594902 4.753175 5.460646 42 H 5.848582 3.374636 6.074852 4.870517 2.131697 43 H 2.448293 6.801321 11.091039 6.176862 6.673030 44 H 8.005523 6.333127 7.070934 4.614869 3.127565 45 H 4.438825 8.683297 12.657642 7.046667 7.962876 46 H 4.892589 7.414982 10.127134 3.951834 5.979516 47 H 6.782687 10.838700 14.515736 8.504364 9.630488 48 H 7.110079 9.875994 12.391708 6.205762 8.090144 6 7 8 9 10 6 N 0.000000 7 N 5.072789 0.000000 8 N 6.940204 2.254099 0.000000 9 N 7.604354 10.639842 12.636687 0.000000 10 C 3.217734 2.972539 4.483154 10.352294 0.000000 11 C 2.491190 4.450861 5.924997 10.035686 1.560337 12 C 3.555363 2.423311 3.604869 10.380142 1.545644 13 C 4.660355 3.414760 4.374860 11.797655 1.533371 14 C 3.017793 5.374520 7.003105 10.081450 2.547822 15 C 1.296632 4.883451 6.480950 8.863269 2.551359 16 C 5.511298 4.288399 4.629067 12.897870 2.575567 17 C 5.487197 3.711989 4.708119 12.192217 2.545282 18 C 1.375665 5.969208 7.734280 6.862216 4.425931 19 C 6.841572 5.211309 5.172840 14.195845 3.864704 20 C 6.822386 4.735158 5.242025 13.547020 3.840311 21 C 6.031490 2.196794 1.321494 12.226778 3.589343 22 C 2.312736 6.456873 7.925805 7.773997 4.803509 23 C 7.385289 5.374205 5.438724 14.469243 4.330207 24 C 2.450213 6.675015 8.575187 5.392867 5.530115 25 C 6.382035 1.323146 1.351902 11.680739 4.115547 26 C 3.739035 7.857646 9.650158 4.830780 6.820956 27 C 2.823189 6.465171 8.545145 4.833850 5.580620 28 C 4.872162 8.708565 10.569398 3.508802 7.915588 29 C 4.207666 7.471124 9.567359 3.511695 6.871254 30 C 5.065346 8.540646 10.536366 2.591367 7.943095 31 C 6.460390 9.668706 11.670206 1.162168 9.259450 32 H 3.327432 4.964961 6.078414 10.930335 2.143536 33 H 2.933236 2.723849 4.167106 9.396771 2.156988 34 H 4.027886 3.299636 3.917584 11.056583 2.192821 35 H 2.780322 5.274873 7.146452 9.288885 2.819908 36 H 4.054362 5.497424 6.953284 11.040927 2.762342 37 H 3.255342 6.380585 7.964589 10.132153 3.498196 38 H 3.765671 1.930764 4.058497 9.666354 1.931964 39 H 5.256047 3.571032 4.960658 11.487495 2.702495 40 H 7.574479 6.041671 5.717778 15.035858 4.728089 41 H 7.565548 5.319017 5.839010 13.959548 4.710706 42 H 6.380442 3.225884 2.149958 12.836718 3.995463 43 H 3.356149 7.313547 8.666730 7.746663 5.822786 44 H 7.088917 2.102278 2.147719 11.841794 4.951012 45 H 4.102513 8.277209 9.913708 5.632716 7.117896 46 H 2.438704 5.715671 7.875845 5.656007 4.791427 47 H 5.840027 9.661635 11.448200 3.487801 8.898004 48 H 4.837743 7.602612 9.758236 3.493153 7.195270 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074133 0.000000 15 C 1.504035 2.895961 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839256 4.483234 17 C 3.559972 3.641991 1.396117 3.617957 4.908803 18 C 3.670325 4.422039 5.896725 4.272909 2.218035 19 C 4.437995 4.399612 2.449868 4.856648 5.819667 20 C 4.734102 4.806556 2.440365 4.676212 6.160448 21 C 4.890742 2.532265 3.596660 6.104878 5.421442 22 C 3.911260 4.560581 6.181610 4.754336 2.436683 23 C 5.066586 5.087673 2.796963 5.185885 6.520402 24 C 4.932975 5.536286 7.029426 5.321542 3.579921 25 C 5.633359 3.472238 4.210600 6.555711 6.139632 26 C 6.163797 6.680057 8.326390 6.593969 4.726975 27 C 5.207237 5.773445 7.034709 5.363776 4.112838 28 C 7.352837 7.802201 9.426201 7.666533 5.972774 29 C 6.568497 7.038837 8.302582 6.633442 5.497893 30 C 7.532609 7.964450 9.421626 7.689374 6.300909 31 C 8.906689 9.284933 10.719480 8.994741 7.711610 32 H 1.094934 2.821457 2.624948 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138170 2.571655 34 H 2.758717 1.090160 2.832788 4.230012 3.102873 35 H 2.161141 4.167660 3.546126 1.090867 2.735198 36 H 2.170873 4.236716 2.702658 1.093063 3.439532 37 H 2.163939 4.698977 4.014407 1.093096 2.718687 38 H 3.217230 2.403591 2.737854 3.769072 3.739957 39 H 3.742952 3.874244 2.127765 3.615121 4.931724 40 H 5.151447 5.082649 3.426008 5.639117 6.461141 41 H 5.616615 5.716585 3.426120 5.377874 7.018629 42 H 5.077137 2.872911 3.899650 6.379143 5.602048 43 H 4.946339 5.438191 7.182979 5.796188 3.496994 44 H 6.482405 4.455074 5.010491 7.271748 6.979128 45 H 6.352352 6.865270 8.598270 6.900671 4.858527 46 H 4.548557 5.164719 6.182656 4.602098 3.699439 47 H 8.294705 8.709938 10.413191 8.642030 6.871815 48 H 7.030917 7.466354 8.549196 6.963476 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629998 6.807181 0.000000 19 C 1.384363 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714439 4.289746 6.801724 4.473763 4.969043 22 C 6.646059 7.284093 1.372708 7.997418 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901081 7.784277 1.469617 9.252398 9.152959 25 C 4.857982 4.332353 7.233956 5.526195 5.056882 26 C 9.115662 9.143700 2.510216 10.480811 10.508669 27 C 8.093057 7.557328 2.478433 9.395449 8.929854 28 C 10.307741 10.134308 3.778591 11.665627 11.512533 29 C 9.412015 8.723531 3.757901 10.697274 10.085677 30 C 10.446907 9.952362 4.270877 11.770306 11.326914 31 C 11.791051 11.168578 5.700055 13.099974 12.533398 32 H 2.737660 3.837111 4.307425 3.962270 4.801891 33 H 4.133946 4.488784 3.596629 5.466075 5.744832 34 H 2.891815 4.132059 4.747535 4.171615 5.127126 35 H 4.570480 3.837355 4.077922 5.591402 4.993600 36 H 3.384778 2.985132 5.339003 4.164548 3.833086 37 H 4.554603 4.616774 4.296734 5.514039 5.563909 38 H 4.020756 2.915576 4.908676 5.078328 4.234399 39 H 3.349589 1.084259 6.596231 3.866306 2.150506 40 H 2.152655 3.865446 8.640535 1.083350 3.409542 41 H 3.840761 2.165719 8.911893 3.398744 1.084071 42 H 3.636459 4.776078 7.073079 4.322435 5.333945 43 H 7.563841 8.323453 2.218187 8.904276 9.574160 44 H 5.746590 4.884028 7.942151 6.309440 5.514160 45 H 9.242903 9.538831 2.743590 10.610024 10.877457 46 H 7.324384 6.592440 2.662021 8.582369 7.954142 47 H 11.242277 11.166725 4.655877 12.608747 12.543522 48 H 9.749139 8.803112 4.626057 10.979839 10.132390 21 22 23 24 25 21 C 0.000000 22 C 6.856609 0.000000 23 C 5.027926 8.836932 0.000000 24 C 7.787367 2.539047 9.789186 0.000000 25 C 2.085868 7.650962 5.590525 7.917855 0.000000 26 C 8.848065 3.031419 11.092072 1.401956 9.051506 27 C 7.923580 3.772246 9.741357 1.401714 7.696961 28 C 9.877283 4.413749 12.193211 2.423510 9.865988 29 C 9.055595 4.954799 10.973651 2.423491 8.635066 30 C 9.976476 5.219105 12.145575 2.801503 9.681206 31 C 11.199239 6.624801 13.414717 4.230702 10.752585 32 H 4.928908 4.214641 4.827459 5.685283 6.023755 33 H 3.209965 3.808733 6.128322 4.610645 3.867729 34 H 2.647307 4.569323 5.117015 6.005585 4.132810 35 H 6.379169 4.855172 5.742108 4.875794 6.502390 36 H 6.126892 5.779574 4.328579 6.383525 6.555511 37 H 6.988800 4.638182 5.938282 5.353312 7.576504 38 H 3.680185 5.649366 5.132898 5.589715 3.148864 39 H 4.686705 7.264711 3.374555 7.403913 4.290622 40 H 4.977141 8.498058 2.161357 9.968081 6.266654 41 H 5.762198 9.422132 2.143135 9.827706 5.533414 42 H 1.081279 6.921026 5.115372 8.175706 3.145668 43 H 7.592573 1.080552 9.807614 2.948251 8.455356 44 H 3.131122 8.473477 6.180160 8.484988 1.081269 45 H 9.019509 2.736431 11.338945 2.163181 9.450056 46 H 7.300038 4.031004 8.831034 2.144392 6.966469 47 H 10.741908 5.077025 13.186272 3.407542 10.790442 48 H 9.367746 5.896309 11.124334 3.407547 8.717532 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807105 6.131721 8.072743 7.510003 8.386004 33 H 5.703796 4.896817 6.796875 6.133146 6.987101 34 H 7.040943 6.451362 8.255407 7.757274 8.577406 35 H 6.207860 4.664905 7.145793 5.849101 6.997484 36 H 7.674465 6.347011 8.729957 7.584161 8.696146 37 H 6.505785 5.547776 7.602125 6.796692 7.734593 38 H 6.919726 5.225745 7.767013 6.298198 7.501566 39 H 8.792645 6.997609 9.675240 8.071272 9.359614 40 H 11.137680 10.219847 12.371575 11.549117 12.566156 41 H 11.208174 9.474964 12.139394 10.552942 11.846586 42 H 9.168318 8.474586 10.278976 9.663478 10.509712 43 H 2.925931 4.318183 4.261150 5.319274 5.301286 44 H 9.617359 8.113438 10.319527 8.928701 10.008002 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302482 3.269920 0.000000 34 H 9.937590 2.607889 1.781051 0.000000 35 H 8.238955 3.058901 4.231622 4.727256 0.000000 36 H 9.973960 2.502295 4.707785 4.531774 1.776983 37 H 9.043447 2.480500 4.849412 4.872996 1.774874 38 H 8.666298 4.031617 2.576000 3.457050 3.462728 39 H 10.507101 4.290944 4.522608 4.588532 3.514741 40 H 13.922599 4.492899 6.144048 4.650467 6.467543 41 H 12.990136 5.778974 6.599614 6.129389 5.550864 42 H 11.779402 4.885491 3.598452 2.547988 6.810840 43 H 6.636511 5.149126 4.649644 5.350336 5.912324 44 H 10.981449 6.956384 4.760065 5.184858 7.099873 45 H 4.581505 6.841120 5.911967 7.062806 6.674332 46 H 4.600254 5.557911 4.405686 5.942671 3.805799 47 H 2.671529 8.953388 7.688197 9.097339 8.165971 48 H 2.673887 8.037979 6.623024 8.282042 6.066588 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969673 4.804739 0.000000 39 H 3.118173 4.670086 2.432358 0.000000 40 H 4.977645 6.169030 6.054523 4.949560 0.000000 41 H 4.493122 6.262730 4.787556 2.503785 4.296846 42 H 6.390155 7.160938 4.508424 5.347948 4.604148 43 H 6.817050 5.601258 6.642731 8.325667 9.336500 44 H 7.238827 8.323604 3.674287 4.678568 7.084058 45 H 7.987606 6.718176 7.449225 9.299776 11.177806 46 H 5.511996 4.933252 4.312643 5.976711 9.459295 47 H 9.717392 8.516776 8.798554 10.733987 13.276852 48 H 7.828222 7.209832 6.383639 8.044731 11.889715 41 42 43 44 45 41 H 0.000000 42 H 6.216128 0.000000 43 H 10.467254 7.585152 0.000000 44 H 5.802072 4.162224 9.279742 0.000000 45 H 11.648124 9.216741 2.267007 10.098618 0.000000 46 H 8.453414 7.915316 4.784090 7.358503 4.293678 47 H 13.191754 11.096578 4.714173 11.250830 2.456485 48 H 10.495475 10.065912 6.340639 8.890879 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740361208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3130 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 5. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1425 879. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000130 -0.000000798 -0.000000482 2 9 0.000000119 -0.000000898 -0.000000225 3 9 0.000000030 0.000000125 -0.000000281 4 8 -0.000000005 0.000000461 0.000000209 5 7 -0.000000176 -0.000000452 0.000000821 6 7 0.000000014 0.000000051 -0.000000357 7 7 0.000000109 0.000000334 0.000001494 8 7 0.000000073 -0.000000238 0.000001874 9 7 -0.000000085 0.000001121 0.000000255 10 6 -0.000000070 -0.000000008 -0.000000047 11 6 0.000000121 -0.000000238 -0.000000621 12 6 -0.000000005 -0.000000567 0.000000393 13 6 0.000000021 -0.000000022 0.000000043 14 6 0.000000098 0.000000393 -0.000000886 15 6 0.000000105 -0.000000342 -0.000000622 16 6 0.000000112 -0.000000342 -0.000000459 17 6 -0.000000011 0.000000462 0.000000024 18 6 0.000000163 -0.000000196 -0.000000388 19 6 -0.000000037 -0.000000404 -0.000000373 20 6 0.000000041 0.000000532 -0.000000090 21 6 -0.000000306 -0.000000784 0.000000903 22 6 0.000000051 -0.000000862 -0.000000572 23 6 0.000000033 0.000000046 -0.000000039 24 6 -0.000000009 0.000000047 -0.000000281 25 6 -0.000000621 -0.000000384 0.000001019 26 6 -0.000000035 -0.000000167 -0.000000285 27 6 0.000000001 0.000000489 0.000000019 28 6 0.000000068 0.000000127 -0.000000206 29 6 -0.000000073 0.000000833 0.000000041 30 6 -0.000000059 0.000000602 0.000000061 31 6 -0.000000019 0.000000907 0.000000171 32 1 0.000000111 -0.000000506 -0.000000682 33 1 -0.000000046 -0.000000487 0.000000422 34 1 0.000000027 -0.000000817 0.000000215 35 1 0.000000082 0.000000610 -0.000000762 36 1 0.000000139 0.000000402 -0.000000960 37 1 0.000000212 0.000000189 -0.000001296 38 1 -0.000000107 0.000000405 0.000000496 39 1 -0.000000074 0.000000804 0.000000083 40 1 0.000000114 -0.000000717 -0.000000403 41 1 -0.000000038 0.000000882 -0.000000011 42 1 -0.000000063 -0.000001094 0.000000904 43 1 0.000000123 -0.000001079 -0.000000521 44 1 -0.000000293 0.000000313 0.000001809 45 1 0.000000100 -0.000000577 -0.000000401 46 1 -0.000000020 0.000000719 -0.000000042 47 1 0.000000029 -0.000000083 -0.000000170 48 1 -0.000000074 0.000001211 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001874 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000047 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= -1.32D-11 DEPred=-9.33D-12 R= 1.41D+00 Trust test= 1.41D+00 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-5.71766624D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 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-0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.235877D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726691 2.571943 2 9 0 -3.562989 -1.071734 1.753726 3 9 0 -7.004179 -1.083843 -1.411522 4 8 0 -0.860875 0.258448 -1.269394 5 7 0 -2.103461 2.031834 0.710598 6 7 0 1.541899 -1.033023 0.241347 7 7 0 -1.798976 2.729510 -0.403067 8 7 0 -3.482923 3.731106 0.711425 9 7 0 8.620922 0.986169 -1.665611 10 6 0 -1.547674 -0.221119 -0.144930 11 6 0 -0.889164 -1.576754 0.259136 12 6 0 -1.407287 0.798724 1.007990 13 6 0 -3.027264 -0.455953 -0.471874 14 6 0 -0.801474 -2.524456 -0.938165 15 6 0 0.471844 -1.400748 0.874604 16 6 0 -3.961824 -0.867185 0.477988 17 6 0 -3.505980 -0.269873 -1.770083 18 6 0 2.641016 -0.979567 1.066900 19 6 0 -5.299322 -1.084677 0.194693 20 6 0 -4.839752 -0.476108 -2.105845 21 6 0 -3.110445 2.639864 1.357022 22 6 0 2.392181 -1.322849 2.372490 23 6 0 -5.716749 -0.880307 -1.111874 24 6 0 3.933581 -0.568407 0.501216 25 6 0 -2.655883 3.736681 -0.357973 26 6 0 5.117458 -0.612714 1.250851 27 6 0 3.990433 -0.117247 -0.824689 28 6 0 6.322813 -0.213599 0.698908 29 6 0 5.191553 0.283484 -1.386930 30 6 0 6.367432 0.238912 -0.627068 31 6 0 7.609995 0.650977 -1.200524 32 1 0 -1.538705 -2.019638 1.021259 33 1 0 -0.345906 1.022481 1.144180 34 1 0 -1.815382 0.405587 1.939306 35 1 0 -0.137763 -2.106969 -1.696573 36 1 0 -1.789389 -2.680572 -1.379115 37 1 0 -0.406946 -3.493537 -0.621796 38 1 0 -1.036875 1.216818 -1.329796 39 1 0 -2.794832 0.038120 -2.528389 40 1 0 -5.988626 -1.401969 0.967890 41 1 0 -5.200501 -0.328861 -3.117471 42 1 0 -3.527721 2.261412 2.279963 43 1 0 3.074638 -1.355111 3.209630 44 1 0 -2.674847 4.499371 -1.124189 45 1 0 5.104029 -0.969958 2.275522 46 1 0 3.073670 -0.085961 -1.403046 47 1 0 7.234564 -0.252417 1.285436 48 1 0 5.227042 0.633165 -2.413327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732540 4.675546 0.000000 4 O 4.610880 4.267325 6.289843 0.000000 5 N 5.067322 3.584755 6.182869 2.934159 0.000000 6 N 2.560374 5.324347 8.704597 3.118262 4.785624 7 N 5.929252 4.713062 6.530910 2.781494 1.348967 8 N 7.147320 4.915290 6.331657 4.781019 2.188708 9 N 9.349954 12.820863 15.763670 9.517932 11.034137 10 C 3.857810 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358260 2.388550 3.834090 12 C 3.665452 2.949879 6.381481 2.403528 1.446949 13 C 5.007363 2.370545 4.134372 2.416537 2.905295 14 C 3.915887 4.121001 6.385373 2.803176 5.017307 15 C 1.749067 4.142582 7.824175 3.020893 4.294381 16 C 5.218505 1.352190 3.587912 3.733132 3.451366 17 C 6.245469 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242588 9.959078 4.387960 5.630768 19 C 6.522255 2.333582 2.342320 4.862855 4.493588 20 C 7.387961 4.108671 2.352906 4.131669 4.659336 21 C 5.947319 3.760070 6.057391 4.198782 1.342230 22 C 1.712244 5.992493 10.132494 5.132854 5.850349 23 C 7.481949 3.589845 1.337420 4.990099 4.985761 24 C 3.978312 7.617130 11.115702 5.177408 6.576547 25 C 7.068698 5.329443 6.576861 4.018812 2.086508 26 C 4.705983 8.707109 12.419512 6.546069 7.708903 27 C 4.969022 8.038249 11.052609 4.886112 6.641626 28 C 6.079707 9.978884 13.521093 7.463405 8.720333 29 C 6.287104 9.399061 12.272166 6.053621 7.789325 30 C 6.764803 10.295593 13.459756 7.256816 8.761275 31 C 8.190138 11.684644 14.718295 8.480239 9.995518 32 H 2.772008 2.352181 6.055207 3.300943 4.102424 33 H 3.282707 3.886761 7.436452 2.583464 2.072628 34 H 3.387925 2.295876 6.353744 3.350894 2.058493 35 H 4.374440 4.970759 6.948073 2.510093 5.175725 36 H 4.787460 3.943186 5.453863 3.084156 5.164525 37 H 3.825931 4.633448 7.067799 3.834426 5.931539 38 H 5.200572 4.596393 6.395971 0.976267 2.442348 39 H 6.451719 4.489805 4.497199 2.318146 3.865737 40 H 6.925031 2.571051 2.606560 5.835774 5.191503 41 H 8.343606 5.192482 2.594902 4.753176 5.460646 42 H 5.848564 3.374616 6.074830 4.870511 2.131696 43 H 2.448292 6.801328 11.091041 6.176851 6.673026 44 H 8.005502 6.333119 7.070923 4.614868 3.127565 45 H 4.438825 8.683307 12.657644 7.046665 7.962892 46 H 4.892590 7.414998 10.127136 3.951850 5.979568 47 H 6.782687 10.838715 14.515739 8.504368 9.630523 48 H 7.110080 9.876014 12.391710 6.205781 8.090207 6 7 8 9 10 6 N 0.000000 7 N 5.072807 0.000000 8 N 6.940226 2.254099 0.000000 9 N 7.604354 10.639903 12.636774 0.000000 10 C 3.217742 2.972541 4.483148 10.352312 0.000000 11 C 2.491190 4.450863 5.924992 10.035684 1.560337 12 C 3.555381 2.423311 3.604869 10.380186 1.545644 13 C 4.660359 3.414763 4.374847 11.797668 1.533370 14 C 3.017783 5.374524 7.003098 10.081429 2.547822 15 C 1.296631 4.883451 6.480952 8.863269 2.551358 16 C 5.511303 4.288401 4.629052 12.897885 2.575567 17 C 5.487197 3.711994 4.708105 12.192223 2.545282 18 C 1.375665 5.969220 7.734303 6.862216 4.425936 19 C 6.841575 5.211312 5.172823 14.195856 3.864704 20 C 6.822385 4.735163 5.242008 13.547023 3.840310 21 C 6.031512 2.196793 1.321494 12.226856 3.589336 22 C 2.312736 6.456867 7.925809 7.773998 4.803506 23 C 7.385289 5.374210 5.438706 14.469249 4.330207 24 C 2.450212 6.675043 8.575228 5.392867 5.530124 25 C 6.382055 1.323146 1.351902 11.680820 4.115543 26 C 3.739035 7.857670 9.650198 4.830780 6.820964 27 C 2.823189 6.465218 8.545204 4.833850 5.580636 28 C 4.872161 8.708599 10.569452 3.508803 7.915598 29 C 4.207666 7.471180 9.567431 3.511695 6.871272 30 C 5.065346 8.540695 10.536435 2.591367 7.943110 31 C 6.460390 9.668763 11.670286 1.162168 9.259467 32 H 3.327431 4.964963 6.078408 10.930333 2.143536 33 H 2.933260 2.723846 4.167110 9.396821 2.156988 34 H 4.027903 3.299636 3.917584 11.056624 2.192822 35 H 2.780316 5.274876 7.146445 9.288865 2.819907 36 H 4.054355 5.497432 6.953275 11.040908 2.762345 37 H 3.255325 6.380588 7.964583 10.132113 3.498197 38 H 3.765680 1.930768 4.058495 9.666386 1.931964 39 H 5.256046 3.571037 4.960647 11.487499 2.702495 40 H 7.574483 6.041673 5.717761 15.035871 4.728089 41 H 7.565545 5.319022 5.838994 13.959547 4.710706 42 H 6.380463 3.225883 2.149958 12.836796 3.995454 43 H 3.356148 7.313537 8.666732 7.746665 5.822782 44 H 7.088937 2.102278 2.147719 11.841880 4.951009 45 H 4.102513 8.277220 9.913735 5.632717 7.117900 46 H 2.438704 5.715725 7.875906 5.656007 4.791445 47 H 5.840026 9.661666 11.448253 3.487802 8.898014 48 H 4.837742 7.602679 9.758319 3.493153 7.195290 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074130 0.000000 15 C 1.504035 2.895963 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839251 4.483236 17 C 3.559971 3.641992 1.396117 3.617953 4.908801 18 C 3.670325 4.422053 5.896728 4.272904 2.218035 19 C 4.437994 4.399613 2.449868 4.856642 5.819668 20 C 4.734100 4.806556 2.440365 4.676206 6.160445 21 C 4.890737 2.532265 3.596646 6.104870 5.421445 22 C 3.911260 4.560580 6.181609 4.754337 2.436683 23 C 5.066585 5.087674 2.796963 5.185878 6.520401 24 C 4.932974 5.536310 7.029432 5.321530 3.579920 25 C 5.633357 3.472238 4.210591 6.555707 6.139633 26 C 6.163796 6.680078 8.326395 6.593960 4.726975 27 C 5.207236 5.773482 7.034719 5.363758 4.112838 28 C 7.352836 7.802229 9.426209 7.666520 5.972774 29 C 6.568496 7.038878 8.302593 6.633422 5.497893 30 C 7.532608 7.964487 9.421636 7.689356 6.300909 31 C 8.906688 9.284974 10.719492 8.994721 7.711610 32 H 1.094934 2.821456 2.624950 2.153531 2.108754 33 H 2.799010 1.093227 3.462237 4.138172 2.571658 34 H 2.758718 1.090160 2.832790 4.230012 3.102876 35 H 2.161141 4.167662 3.546119 1.090867 2.735200 36 H 2.170873 4.236718 2.702656 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718685 38 H 3.217230 2.403591 2.737854 3.769074 3.739955 39 H 3.742951 3.874245 2.127766 3.615119 4.931721 40 H 5.151446 5.082649 3.426008 5.639111 6.461143 41 H 5.616614 5.716586 3.426120 5.377868 7.018626 42 H 5.077130 2.872910 3.899633 6.379131 5.602050 43 H 4.946339 5.438187 7.182978 5.796190 3.496994 44 H 6.482403 4.455074 5.010484 7.271745 6.979129 45 H 6.352351 6.865282 8.598273 6.900667 4.858527 46 H 4.548556 5.164759 6.182667 4.602077 3.699439 47 H 8.294704 8.709964 10.413198 8.642018 6.871814 48 H 7.030915 7.466400 8.549209 6.963452 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630003 6.807180 0.000000 19 C 1.384363 2.782145 7.988790 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714422 4.289732 6.801747 4.473745 4.969027 22 C 6.646062 7.284090 1.372708 7.997421 8.548293 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901090 7.784278 1.469617 9.252405 9.152959 25 C 4.857972 4.332343 7.233975 5.526184 5.056870 26 C 9.115670 9.143701 2.510216 10.480817 10.508668 27 C 8.093068 7.557332 2.478433 9.395457 8.929855 28 C 10.307751 10.134311 3.778591 11.665635 11.512533 29 C 9.412028 8.723536 3.757900 10.697283 10.085679 30 C 10.446919 9.952366 4.270877 11.770316 11.326915 31 C 11.791064 11.168583 5.700055 13.099985 12.533401 32 H 2.737662 3.837113 4.307424 3.962272 4.801893 33 H 4.133947 4.488784 3.596647 5.466076 5.744832 34 H 2.891818 4.132062 4.747550 4.171619 5.127129 35 H 4.570473 3.837344 4.077919 5.591392 4.993588 36 H 3.384772 2.985131 5.338998 4.164539 3.833081 37 H 4.554603 4.616772 4.296721 5.514037 5.563906 38 H 4.020756 2.915576 4.908680 5.078327 4.234399 39 H 3.349589 1.084259 6.596229 3.866306 2.150505 40 H 2.152655 3.865446 8.640541 1.083350 3.409542 41 H 3.840761 2.165719 8.911890 3.398744 1.084071 42 H 3.636438 4.776060 7.073103 4.322411 5.333925 43 H 7.563844 8.323450 2.218187 8.904280 9.574158 44 H 5.746582 4.884020 7.942168 6.309431 5.514151 45 H 9.242909 9.538830 2.743591 10.610029 10.877456 46 H 7.324395 6.592445 2.662020 8.582377 7.954143 47 H 11.242287 11.166727 4.655877 12.608755 12.543522 48 H 9.749153 8.803119 4.626057 10.979849 10.132392 21 22 23 24 25 21 C 0.000000 22 C 6.856614 0.000000 23 C 5.027909 8.836932 0.000000 24 C 7.787407 2.539047 9.789188 0.000000 25 C 2.085868 7.650962 5.590514 7.917892 0.000000 26 C 8.848103 3.031419 11.092074 1.401956 9.051540 27 C 7.923635 3.772246 9.741361 1.401714 7.697018 28 C 9.877334 4.413750 12.193215 2.423510 9.866037 29 C 9.055660 4.954799 10.973656 2.423491 8.635136 30 C 9.976539 5.219106 12.145580 2.801503 9.681270 31 C 11.199310 6.624802 13.414723 4.230702 10.752660 32 H 4.928900 4.214642 4.827461 5.685282 6.023750 33 H 3.209970 3.808731 6.128323 4.610676 3.867730 34 H 2.647307 4.569324 5.117019 6.005609 4.132810 35 H 6.379162 4.855175 5.742095 4.875786 6.502386 36 H 6.126881 5.779574 4.328571 6.383516 6.555507 37 H 6.988793 4.638183 5.938279 5.353290 7.576501 38 H 3.680183 5.649358 5.132898 5.589728 3.148862 39 H 4.686694 7.264706 3.374555 7.403912 4.290614 40 H 4.977123 8.498063 2.161358 9.968088 6.266643 41 H 5.762183 9.422128 2.143135 9.827702 5.533402 42 H 1.081279 6.921035 5.115349 8.175747 3.145668 43 H 7.592577 1.080552 9.807615 2.948251 8.455353 44 H 3.131122 8.473475 6.180150 8.485024 1.081269 45 H 9.019536 2.736431 11.338947 2.163181 9.450077 46 H 7.300094 4.031004 8.831038 2.144392 6.966530 47 H 10.741957 5.077026 13.186275 3.407542 10.790488 48 H 9.367820 5.896310 11.124339 3.407547 8.717613 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131720 8.072742 7.510002 8.386002 33 H 5.703822 4.896862 6.796909 6.133195 6.987145 34 H 7.040964 6.451396 8.255434 7.757312 8.577441 35 H 6.207854 4.664887 7.145783 5.849081 6.997468 36 H 7.674458 6.346997 8.729946 7.584144 8.696131 37 H 6.505765 5.547742 7.602099 6.796654 7.734558 38 H 6.919735 5.225771 7.767029 6.298229 7.501592 39 H 8.792643 6.997610 9.675239 8.071275 9.359616 40 H 11.137688 10.219856 12.371584 11.549127 12.566166 41 H 11.208171 9.474962 12.139391 10.552940 11.846584 42 H 9.168358 8.474640 10.279029 9.663542 10.509775 43 H 2.925932 4.318184 4.261151 5.319274 5.301287 44 H 9.617393 8.113496 10.319576 8.928773 10.008069 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302530 3.269919 0.000000 34 H 9.937629 2.607887 1.781051 0.000000 35 H 8.238937 3.058901 4.231626 4.727257 0.000000 36 H 9.973943 2.502294 4.707788 4.531774 1.776983 37 H 9.043410 2.480501 4.849414 4.872997 1.774873 38 H 8.666328 4.031617 2.575997 3.457050 3.462728 39 H 10.507104 4.290946 4.522607 4.588535 3.514732 40 H 13.922611 4.492900 6.144048 4.650470 6.467533 41 H 12.990134 5.778976 6.599614 6.129392 5.550851 42 H 11.779474 4.885479 3.598458 2.547987 6.810830 43 H 6.636513 5.149126 4.649639 5.350334 5.912329 44 H 10.981527 6.956381 4.760066 5.184858 7.099870 45 H 4.581505 6.841120 5.911982 7.062818 6.674332 46 H 4.600254 5.557910 4.405735 5.942706 3.805776 47 H 2.671529 8.953386 7.688228 9.097364 8.165963 48 H 2.673887 8.037977 6.623078 8.282085 6.066563 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969680 4.804739 0.000000 39 H 3.118177 4.670085 2.432359 0.000000 40 H 4.977635 6.169028 6.054523 4.949560 0.000000 41 H 4.493119 6.262727 4.787556 2.503785 4.296846 42 H 6.390138 7.160927 4.508420 5.347935 4.604123 43 H 6.817052 5.601260 6.642721 8.325661 9.336506 44 H 7.238826 8.323602 3.674287 4.678562 7.084048 45 H 7.987602 6.718165 7.449228 9.299773 11.177813 46 H 5.511980 4.933215 4.312676 5.976714 9.459303 47 H 9.717382 8.516752 8.798568 10.733987 13.276862 48 H 7.828202 7.209789 6.383677 8.044736 11.889726 41 42 43 44 45 41 H 0.000000 42 H 6.216109 0.000000 43 H 10.467250 7.585161 0.000000 44 H 5.802062 4.162224 9.279737 0.000000 45 H 11.648121 9.216771 2.267008 10.098638 0.000000 46 H 8.453411 7.915369 4.784090 7.358565 4.293677 47 H 13.191751 11.096630 4.714174 11.250876 2.456485 48 H 10.495473 10.065983 6.340640 8.890966 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757734 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1737188560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 1634 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2435 725. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000134 -0.000001148 -0.000000801 2 9 0.000000068 -0.000000867 -0.000000348 3 9 0.000000072 0.000000135 -0.000000225 4 8 -0.000000098 0.000000396 0.000000084 5 7 -0.000000022 -0.000000322 0.000000875 6 7 0.000000072 -0.000000092 -0.000000390 7 7 -0.000000568 -0.000000296 0.000000583 8 7 -0.000000617 -0.000000808 0.000001097 9 7 -0.000000062 0.000001158 0.000000279 10 6 0.000000122 -0.000000075 0.000000014 11 6 0.000000067 -0.000000050 -0.000000478 12 6 -0.000000047 -0.000000386 0.000000352 13 6 0.000000040 0.000000036 -0.000000244 14 6 0.000000174 0.000000233 -0.000000950 15 6 0.000000086 -0.000000234 -0.000000400 16 6 -0.000000043 -0.000000501 -0.000000009 17 6 -0.000000063 0.000000467 -0.000000072 18 6 -0.000000054 -0.000000334 -0.000000415 19 6 0.000000130 -0.000000368 -0.000000223 20 6 -0.000000065 0.000000493 -0.000000010 21 6 0.000000044 -0.000000556 0.000001358 22 6 0.000000186 -0.000000643 -0.000000387 23 6 0.000000008 0.000000133 -0.000000401 24 6 0.000000095 0.000000025 -0.000000213 25 6 0.000000355 0.000000398 0.000002113 26 6 0.000000220 -0.000000190 -0.000000269 27 6 0.000000013 0.000000629 -0.000000220 28 6 -0.000000002 0.000000144 -0.000000272 29 6 0.000000164 0.000000826 0.000000182 30 6 0.000000092 0.000000651 -0.000000053 31 6 -0.000000439 0.000000780 0.000000306 32 1 0.000000135 -0.000000468 -0.000000721 33 1 -0.000000069 -0.000000430 0.000000444 34 1 -0.000000026 -0.000000880 0.000000222 35 1 0.000000087 0.000000654 -0.000000748 36 1 0.000000109 0.000000434 -0.000000949 37 1 0.000000163 0.000000223 -0.000001271 38 1 -0.000000085 0.000000483 0.000000553 39 1 -0.000000018 0.000000782 0.000000122 40 1 0.000000071 -0.000000726 -0.000000391 41 1 -0.000000032 0.000000878 0.000000011 42 1 -0.000000134 -0.000001059 0.000001015 43 1 0.000000140 -0.000001011 -0.000000520 44 1 -0.000000288 0.000000218 0.000001780 45 1 0.000000064 -0.000000580 -0.000000417 46 1 -0.000000035 0.000000697 -0.000000038 47 1 -0.000000023 -0.000000066 -0.000000187 48 1 -0.000000117 0.000001217 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002113 RMS 0.000000526 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 0.000000068 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= 1.14D-11 DEPred=-1.24D-11 R=-9.20D-01 Trust test=-9.20D-01 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.09747516D-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= 2.34390892D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 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0.00000 -0.00882 D85 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D86 -3.13412 0.00000 0.00000 0.00000 0.00000 -3.13412 D87 3.13798 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D88 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D89 -3.03442 -0.00000 0.00000 0.00000 0.00000 -3.03442 D90 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D91 0.11334 0.00000 0.00000 0.00001 0.00001 0.11335 D92 -3.02738 0.00000 0.00000 0.00001 0.00001 -3.02737 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 0.00168 0.00000 0.00000 0.00000 0.00000 0.00168 D95 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D96 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D97 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D98 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D99 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D100 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D101 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D102 0.01473 0.00000 0.00000 0.00000 0.00000 0.01473 D103 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 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 0.000041 0.000004 NO Predicted change in Energy=-2.501529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726759 2.571929 2 9 0 -3.562982 -1.071718 1.753736 3 9 0 -7.004198 -1.083810 -1.411483 4 8 0 -0.860877 0.258409 -1.269418 5 7 0 -2.103425 2.031829 0.710569 6 7 0 1.541889 -1.033040 0.241345 7 7 0 -1.798945 2.729485 -0.403109 8 7 0 -3.482849 3.731131 0.711403 9 7 0 8.620889 0.986271 -1.665573 10 6 0 -1.547672 -0.221140 -0.144943 11 6 0 -0.889173 -1.576778 0.259132 12 6 0 -1.407265 0.798712 1.007967 13 6 0 -3.027267 -0.455962 -0.471873 14 6 0 -0.801492 -2.524489 -0.938164 15 6 0 0.471837 -1.400781 0.874598 16 6 0 -3.961824 -0.867174 0.478000 17 6 0 -3.505991 -0.269887 -1.770080 18 6 0 2.641008 -0.979592 1.066897 19 6 0 -5.299328 -1.084652 0.194718 20 6 0 -4.839769 -0.476109 -2.105829 21 6 0 -3.110382 2.639888 1.357007 22 6 0 2.392177 -1.322901 2.372481 23 6 0 -5.716762 -0.880287 -1.111848 24 6 0 3.933568 -0.568409 0.501220 25 6 0 -2.655823 3.736680 -0.358006 26 6 0 5.117447 -0.612723 1.250852 27 6 0 3.990414 -0.117216 -0.824674 28 6 0 6.322797 -0.213582 0.698917 29 6 0 5.191529 0.283540 -1.386907 30 6 0 6.367409 0.238963 -0.627047 31 6 0 7.609966 0.651056 -1.200494 32 1 0 -1.538717 -2.019651 1.021258 33 1 0 -0.345880 1.022456 1.144150 34 1 0 -1.815361 0.405587 1.939288 35 1 0 -0.137773 -2.107015 -1.696572 36 1 0 -1.789409 -2.680593 -1.379115 37 1 0 -0.406979 -3.493573 -0.621787 38 1 0 -1.036865 1.216781 -1.329825 39 1 0 -2.794845 0.038091 -2.528394 40 1 0 -5.988629 -1.401929 0.967923 41 1 0 -5.200524 -0.328865 -3.117454 42 1 0 -3.527650 2.261457 2.279959 43 1 0 3.074636 -1.355171 3.209619 44 1 0 -2.674785 4.499362 -1.124231 45 1 0 5.104022 -0.969992 2.275514 46 1 0 3.073649 -0.085926 -1.403029 47 1 0 7.234549 -0.252404 1.285444 48 1 0 5.227013 0.633246 -2.413295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732539 4.675545 0.000000 4 O 4.610901 4.267326 6.289842 0.000000 5 N 5.067353 3.584760 6.182870 2.934160 0.000000 6 N 2.560373 5.324334 8.704598 3.118258 4.785593 7 N 5.929285 4.713062 6.530902 2.781490 1.348967 8 N 7.147349 4.915306 6.331682 4.781024 2.188708 9 N 9.349952 12.820831 15.763665 9.517910 11.034045 10 C 3.857825 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104542 6.358262 2.388551 3.834090 12 C 3.665481 2.949880 6.381479 2.403529 1.446949 13 C 5.007370 2.370545 4.134372 2.416536 2.905298 14 C 3.915872 4.121007 6.385385 2.803172 5.017308 15 C 1.749067 4.142576 7.824176 3.020901 4.294378 16 C 5.218507 1.352190 3.587912 3.733133 3.451370 17 C 6.245477 3.614341 3.609503 2.743426 3.663155 18 C 2.536987 6.242573 9.959077 4.387962 5.630743 19 C 6.522254 2.333582 2.342320 4.862854 4.493590 20 C 7.387965 4.108672 2.352906 4.131668 4.659338 21 C 5.947346 3.760088 6.057414 4.198789 1.342230 22 C 1.712244 5.992483 10.132492 5.132868 5.850350 23 C 7.481950 3.589845 1.337420 4.990098 4.985762 24 C 3.978311 7.617111 11.115700 5.177402 6.576500 25 C 7.068728 5.329454 6.576876 4.018815 2.086508 26 C 4.705983 8.707090 12.419510 6.546067 7.708862 27 C 4.969022 8.038225 11.052607 4.886094 6.641554 28 C 6.079707 9.978861 13.521090 7.463397 8.720276 29 C 6.287104 9.399034 12.272164 6.053599 7.789241 30 C 6.764803 10.295566 13.459752 7.256799 8.761199 31 C 8.190136 11.684614 14.718290 8.480219 9.995432 32 H 2.772004 2.352180 6.055204 3.300942 4.102427 33 H 3.282741 3.886760 7.436451 2.583468 2.072628 34 H 3.387952 2.295874 6.353738 3.350895 2.058493 35 H 4.374425 4.970766 6.948094 2.510093 5.175726 36 H 4.787449 3.943197 5.453878 3.084143 5.164524 37 H 3.825906 4.633449 7.067805 3.834425 5.931540 38 H 5.200597 4.596394 6.395971 0.976268 2.442347 39 H 6.451728 4.489805 4.497199 2.318144 3.865738 40 H 6.925028 2.571052 2.606559 5.835774 5.191506 41 H 8.343611 5.192483 2.594902 4.753174 5.460646 42 H 5.848588 3.374642 6.074861 4.870519 2.131697 43 H 2.448293 6.801317 11.091038 6.176867 6.673031 44 H 8.005533 6.333128 7.070936 4.614870 3.127565 45 H 4.438825 8.683292 12.657641 7.046668 7.962869 46 H 4.892589 7.414973 10.127134 3.951825 5.979488 47 H 6.782687 10.838692 14.515735 8.504362 9.630471 48 H 7.110079 9.875984 12.391707 6.205752 8.090110 6 7 8 9 10 6 N 0.000000 7 N 5.072780 0.000000 8 N 6.940193 2.254099 0.000000 9 N 7.604354 10.639811 12.636643 0.000000 10 C 3.217730 2.972538 4.483156 10.352285 0.000000 11 C 2.491191 4.450860 5.924998 10.035686 1.560337 12 C 3.555353 2.423311 3.604869 10.380119 1.545644 13 C 4.660353 3.414759 4.374865 11.797648 1.533371 14 C 3.017797 5.374518 7.003108 10.081460 2.547822 15 C 1.296632 4.883450 6.480949 8.863269 2.551359 16 C 5.511296 4.288398 4.629072 12.897862 2.575568 17 C 5.487197 3.711987 4.708125 12.192214 2.545282 18 C 1.375665 5.969201 7.734269 6.862215 4.425929 19 C 6.841571 5.211307 5.172845 14.195839 3.864705 20 C 6.822387 4.735155 5.242031 13.547018 3.840311 21 C 6.031478 2.196794 1.321494 12.226740 3.589346 22 C 2.312736 6.456875 7.925803 7.773996 4.803510 23 C 7.385289 5.374203 5.438730 14.469240 4.330207 24 C 2.450213 6.675000 8.575166 5.392866 5.530110 25 C 6.382024 1.323146 1.351902 11.680699 4.115548 26 C 3.739035 7.857635 9.650139 4.830779 6.820953 27 C 2.823190 6.465145 8.545114 4.833849 5.580612 28 C 4.872162 8.708548 10.569371 3.508802 7.915582 29 C 4.207667 7.471094 9.567321 3.511694 6.871245 30 C 5.065346 8.540620 10.536331 2.591366 7.943087 31 C 6.460389 9.668677 11.670166 1.162168 9.259441 32 H 3.327432 4.964961 6.078417 10.930336 2.143536 33 H 2.933223 2.723850 4.167105 9.396745 2.156988 34 H 4.027876 3.299636 3.917584 11.056561 2.192821 35 H 2.780326 5.274872 7.146455 9.288894 2.819909 36 H 4.054365 5.497421 6.953288 11.040936 2.762341 37 H 3.255351 6.380584 7.964592 10.132172 3.498196 38 H 3.765666 1.930762 4.058498 9.666338 1.931964 39 H 5.256048 3.571030 4.960663 11.487493 2.702494 40 H 7.574477 6.041669 5.717783 15.035851 4.728090 41 H 7.565549 5.319014 5.839017 13.959549 4.710707 42 H 6.380430 3.225884 2.149958 12.836679 3.995466 43 H 3.356149 7.313551 8.666728 7.746662 5.822787 44 H 7.088907 2.102278 2.147719 11.841753 4.951013 45 H 4.102512 8.277205 9.913696 5.632716 7.117895 46 H 2.438705 5.715642 7.875812 5.656006 4.791417 47 H 5.840027 9.661620 11.448175 3.487801 8.898000 48 H 4.837743 7.602575 9.758193 3.493153 7.195259 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522310 2.527556 0.000000 14 C 1.529497 3.898467 3.074135 0.000000 15 C 1.504035 2.895959 3.866445 2.483987 0.000000 16 C 3.161112 3.095450 1.394544 3.839259 4.483233 17 C 3.559972 3.641991 1.396117 3.617959 4.908804 18 C 3.670325 4.422030 5.896723 4.272912 2.218035 19 C 4.437995 4.399612 2.449868 4.856652 5.819666 20 C 4.734102 4.806556 2.440365 4.676215 6.160448 21 C 4.890744 2.532265 3.596665 6.104881 5.421441 22 C 3.911260 4.560581 6.181611 4.754336 2.436683 23 C 5.066587 5.087673 2.796963 5.185889 6.520402 24 C 4.932975 5.536272 7.029423 5.321548 3.579921 25 C 5.633360 3.472238 4.210603 6.555712 6.139631 26 C 6.163797 6.680046 8.326387 6.593973 4.726975 27 C 5.207237 5.773425 7.034704 5.363786 4.112839 28 C 7.352838 7.802186 9.426197 7.666539 5.972774 29 C 6.568498 7.038815 8.302576 6.633453 5.497893 30 C 7.532609 7.964430 9.421621 7.689382 6.300909 31 C 8.906689 9.284911 10.719473 8.994750 7.711610 32 H 1.094934 2.821458 2.624947 2.153531 2.108753 33 H 2.799007 1.093227 3.462237 4.138168 2.571653 34 H 2.758717 1.090160 2.832787 4.230012 3.102870 35 H 2.161141 4.167660 3.546130 1.090867 2.735197 36 H 2.170873 4.236716 2.702659 1.093063 3.439532 37 H 2.163939 4.698976 4.014407 1.093096 2.718688 38 H 3.217230 2.403591 2.737855 3.769071 3.739959 39 H 3.742951 3.874244 2.127765 3.615121 4.931725 40 H 5.151447 5.082649 3.426008 5.639122 6.461140 41 H 5.616616 5.716585 3.426120 5.377877 7.018630 42 H 5.077140 2.872911 3.899657 6.379148 5.602046 43 H 4.946339 5.438192 7.182979 5.796187 3.496994 44 H 6.482405 4.455074 5.010493 7.271748 6.979128 45 H 6.352352 6.865264 8.598269 6.900673 4.858527 46 H 4.548558 5.164696 6.182650 4.602110 3.699440 47 H 8.294706 8.709925 10.413188 8.642035 6.871815 48 H 7.030917 7.466328 8.549189 6.963489 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629995 6.807181 0.000000 19 C 1.384363 2.782145 7.988783 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714444 4.289752 6.801712 4.473768 4.969049 22 C 6.646057 7.284095 1.372708 7.997416 8.548296 23 C 2.368036 2.386078 8.637656 1.386769 1.385813 24 C 7.901077 7.784276 1.469617 9.252395 9.152960 25 C 4.857985 4.332357 7.233947 5.526198 5.056886 26 C 9.115658 9.143700 2.510216 10.480808 10.508669 27 C 8.093052 7.557326 2.478433 9.395445 8.929854 28 C 10.307736 10.134307 3.778591 11.665623 11.512533 29 C 9.412008 8.723529 3.757901 10.697269 10.085676 30 C 10.446900 9.952360 4.270877 11.770301 11.326913 31 C 11.791043 11.168575 5.700055 13.099968 12.533397 32 H 2.737659 3.837109 4.307425 3.962270 4.801889 33 H 4.133946 4.488785 3.596619 5.466074 5.744833 34 H 2.891814 4.132058 4.747527 4.171614 5.127124 35 H 4.570485 3.837360 4.077924 5.591408 4.993607 36 H 3.384783 2.985132 5.339005 4.164554 3.833088 37 H 4.554605 4.616774 4.296740 5.514041 5.563911 38 H 4.020757 2.915577 4.908674 5.078328 4.234399 39 H 3.349589 1.084259 6.596233 3.866306 2.150506 40 H 2.152655 3.865446 8.640532 1.083350 3.409542 41 H 3.840761 2.165719 8.911895 3.398744 1.084071 42 H 3.636467 4.776085 7.073066 4.322444 5.333953 43 H 7.563839 8.323455 2.218187 8.904273 9.574161 44 H 5.746592 4.884031 7.942143 6.309442 5.514163 45 H 9.242900 9.538831 2.743590 10.610021 10.877457 46 H 7.324378 6.592438 2.662021 8.582365 7.954141 47 H 11.242272 11.166724 4.655877 12.608743 12.543522 48 H 9.749132 8.803109 4.626057 10.979834 10.132389 21 22 23 24 25 21 C 0.000000 22 C 6.856605 0.000000 23 C 5.027932 8.836931 0.000000 24 C 7.787347 2.539047 9.789184 0.000000 25 C 2.085868 7.650962 5.590529 7.917837 0.000000 26 C 8.848046 3.031419 11.092071 1.401956 9.051490 27 C 7.923551 3.772246 9.741356 1.401714 7.696932 28 C 9.877259 4.413749 12.193209 2.423510 9.865965 29 C 9.055560 4.954798 10.973649 2.423491 8.635031 30 C 9.976444 5.219105 12.145573 2.801503 9.681174 31 C 11.199202 6.624801 13.414714 4.230701 10.752548 32 H 4.928911 4.214641 4.827458 5.685284 6.023756 33 H 3.209963 3.808734 6.128322 4.610628 3.867728 34 H 2.647307 4.569321 5.117014 6.005572 4.132810 35 H 6.379172 4.855170 5.742115 4.875799 6.502392 36 H 6.126897 5.779573 4.328584 6.383529 6.555512 37 H 6.988803 4.638182 5.938284 5.353324 7.576506 38 H 3.680186 5.649370 5.132898 5.589708 3.148864 39 H 4.686710 7.264714 3.374555 7.403914 4.290626 40 H 4.977146 8.498055 2.161357 9.968077 6.266657 41 H 5.762204 9.422134 2.143135 9.827707 5.533418 42 H 1.081279 6.921021 5.115381 8.175685 3.145668 43 H 7.592570 1.080552 9.807613 2.948251 8.455357 44 H 3.131122 8.473478 6.180162 8.484970 1.081269 45 H 9.019497 2.736431 11.338944 2.163181 9.450047 46 H 7.300007 4.031004 8.831033 2.144392 6.966437 47 H 10.741884 5.077025 13.186270 3.407542 10.790421 48 H 9.367707 5.896309 11.124332 3.407547 8.717489 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717376 3.719226 2.451972 2.453295 1.429199 32 H 6.807105 6.131722 8.072744 7.510005 8.386005 33 H 5.703783 4.896792 6.796858 6.133120 6.987078 34 H 7.040932 6.451343 8.255392 7.757253 8.577386 35 H 6.207863 4.664915 7.145798 5.849112 6.997492 36 H 7.674469 6.347020 8.729963 7.584171 8.696154 37 H 6.505794 5.547793 7.602137 6.796711 7.734609 38 H 6.919721 5.225730 7.767004 6.298182 7.501553 39 H 8.792646 6.997608 9.675240 8.071271 9.359613 40 H 11.137676 10.219843 12.371570 11.549111 12.566150 41 H 11.208176 9.474966 12.139395 10.552943 11.846587 42 H 9.168298 8.474557 10.278950 9.663444 10.509679 43 H 2.925931 4.318183 4.261150 5.319273 5.301285 44 H 9.617344 8.113408 10.319505 8.928664 10.007970 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302457 3.269920 0.000000 34 H 9.937569 2.607889 1.781051 0.000000 35 H 8.238963 3.058901 4.231619 4.727255 0.000000 36 H 9.973968 2.502296 4.707783 4.531775 1.776983 37 H 9.043465 2.480499 4.849411 4.872996 1.774874 38 H 8.666283 4.031617 2.576000 3.457049 3.462728 39 H 10.507099 4.290942 4.522608 4.588531 3.514745 40 H 13.922592 4.492899 6.144047 4.650466 6.467549 41 H 12.990136 5.778973 6.599614 6.129387 5.550871 42 H 11.779365 4.885495 3.598450 2.547989 6.810845 43 H 6.636510 5.149125 4.649646 5.350335 5.912322 44 H 10.981410 6.956385 4.760065 5.184858 7.099874 45 H 4.581505 6.841121 5.911960 7.062799 6.674332 46 H 4.600253 5.557912 4.405658 5.942650 3.805812 47 H 2.671528 8.953389 7.688182 9.097326 8.165975 48 H 2.673887 8.037980 6.622993 8.282019 6.066602 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969670 4.804738 0.000000 39 H 3.118170 4.670086 2.432359 0.000000 40 H 4.977652 6.169033 6.054523 4.949560 0.000000 41 H 4.493124 6.262732 4.787556 2.503785 4.296845 42 H 6.390162 7.160942 4.508425 5.347954 4.604156 43 H 6.817050 5.601257 6.642736 8.325670 9.336497 44 H 7.238827 8.323605 3.674287 4.678571 7.084060 45 H 7.987607 6.718180 7.449224 9.299777 11.177803 46 H 5.512006 4.933272 4.312625 5.976709 9.459290 47 H 9.717397 8.516787 8.798547 10.733988 13.276847 48 H 7.828233 7.209855 6.383619 8.044729 11.889710 41 42 43 44 45 41 H 0.000000 42 H 6.216136 0.000000 43 H 10.467256 7.585147 0.000000 44 H 5.802075 4.162224 9.279744 0.000000 45 H 11.648126 9.216727 2.267007 10.098610 0.000000 46 H 8.453415 7.915287 4.784089 7.358470 4.293678 47 H 13.191755 11.096553 4.714173 11.250809 2.456485 48 H 10.495476 10.065874 6.340638 8.890834 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757722 0.0628117 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1743469626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 368 232. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3558 3045. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000166 -0.000000672 -0.000000404 2 9 0.000000106 -0.000000901 -0.000000269 3 9 -0.000000032 0.000000113 -0.000000319 4 8 0.000000046 0.000000481 0.000000247 5 7 -0.000000211 -0.000000495 0.000000822 6 7 0.000000002 0.000000095 -0.000000378 7 7 0.000000319 0.000000494 0.000001831 8 7 0.000000319 -0.000000038 0.000002106 9 7 -0.000000094 0.000001116 0.000000250 10 6 -0.000000179 0.000000012 -0.000000058 11 6 0.000000137 -0.000000323 -0.000000659 12 6 -0.000000023 -0.000000600 0.000000403 13 6 -0.000000028 -0.000000062 0.000000167 14 6 0.000000053 0.000000430 -0.000000841 15 6 0.000000083 -0.000000382 -0.000000653 16 6 0.000000218 -0.000000289 -0.000000560 17 6 0.000000043 0.000000461 0.000000085 18 6 0.000000268 -0.000000144 -0.000000285 19 6 -0.000000045 -0.000000416 -0.000000377 20 6 0.000000084 0.000000557 -0.000000160 21 6 -0.000000382 -0.000000879 0.000000706 22 6 -0.000000013 -0.000000942 -0.000000660 23 6 0.000000046 0.000000016 0.000000100 24 6 -0.000000059 0.000000039 -0.000000289 25 6 -0.000000980 -0.000000591 0.000000668 26 6 -0.000000128 -0.000000165 -0.000000262 27 6 -0.000000026 0.000000436 0.000000083 28 6 0.000000065 0.000000075 -0.000000103 29 6 -0.000000224 0.000000837 -0.000000047 30 6 -0.000000101 0.000000577 0.000000097 31 6 0.000000237 0.000000990 0.000000072 32 1 0.000000119 -0.000000504 -0.000000690 33 1 -0.000000025 -0.000000502 0.000000411 34 1 0.000000047 -0.000000791 0.000000212 35 1 0.000000095 0.000000605 -0.000000786 36 1 0.000000155 0.000000392 -0.000000963 37 1 0.000000227 0.000000182 -0.000001310 38 1 -0.000000125 0.000000382 0.000000463 39 1 -0.000000092 0.000000815 0.000000058 40 1 0.000000124 -0.000000714 -0.000000406 41 1 -0.000000046 0.000000882 -0.000000026 42 1 -0.000000046 -0.000001107 0.000000883 43 1 0.000000103 -0.000001105 -0.000000546 44 1 -0.000000292 0.000000338 0.000001827 45 1 0.000000112 -0.000000569 -0.000000409 46 1 -0.000000025 0.000000731 -0.000000048 47 1 0.000000063 -0.000000087 -0.000000153 48 1 -0.000000061 0.000001221 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002106 RMS 0.000000538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000546 RMS 0.000000085 Search for a local minimum. Step number 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= 6.82D-12 DEPred=-2.50D-11 R=-2.73D-01 Trust test=-2.73D-01 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.78176345D-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= 2.34390883D-03 Quartic linear search produced a step of -0.56731. Iteration 1 RMS(Cart)= 0.00002251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 -0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 -0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 -0.00000 0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 -0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 -0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 0.00000 2.53645 R10 2.45028 -0.00000 -0.00000 0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 -0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 -0.00000 0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 -0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 -0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 -0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 -0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 -0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 -0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 -0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 -0.00000 0.00000 -0.00000 2.62816 R31 2.04895 0.00000 -0.00000 0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 -0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 -0.00000 0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 -0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 -0.00000 0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 0.00000 2.04195 R40 2.64931 -0.00000 -0.00000 0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 -0.00000 0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 -0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 -0.00000 0.00000 2.61807 R46 2.04923 0.00000 -0.00000 0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 -0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 -0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 -0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 -0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 -0.00000 0.00000 2.70080 A1 1.56185 -0.00000 -0.00000 0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 -0.00000 0.00000 2.09652 A4 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 -0.00000 0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 -0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 -0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 -0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 0.00000 0.00000 -0.00000 0.00000 1.93266 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 -0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 0.00000 1.93886 A16 1.96730 -0.00000 -0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 -0.00000 0.00000 0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 -0.00000 0.00000 1.87477 A21 1.94475 -0.00000 -0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 0.00000 0.00000 -0.00000 0.00000 1.89473 A23 1.87843 -0.00000 -0.00000 0.00000 -0.00000 1.87843 A24 1.89247 0.00000 -0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 -0.00000 0.00000 0.00000 0.00000 1.94473 A26 1.90797 -0.00000 -0.00000 0.00000 -0.00000 1.90797 A27 2.14907 -0.00000 -0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 -0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93100 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 -0.00000 -0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 -0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 0.00000 -0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 -0.00000 0.00000 -0.00000 2.18967 A39 2.08238 -0.00000 -0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 -0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 -0.00000 -0.00000 -0.00000 -0.00000 2.13361 A43 2.05250 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 -0.00000 -0.00000 0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 -0.00000 0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 -0.00000 0.00000 2.20868 A48 2.04932 -0.00000 -0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 -0.00000 -0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 -0.00000 0.00000 -0.00000 0.00000 2.06803 A52 2.12267 0.00000 -0.00000 0.00000 -0.00000 2.12267 A53 2.09248 0.00000 -0.00000 0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A55 2.14367 -0.00000 -0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 -0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92267 0.00000 0.00000 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A76 2.10118 -0.00000 -0.00000 -0.00000 -0.00000 2.10118 A77 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 -0.00000 -0.00000 0.00000 -0.00000 2.09260 A79 2.10079 0.00000 0.00000 -0.00000 0.00000 2.10079 A80 2.08980 -0.00000 -0.00000 0.00000 -0.00000 2.08980 A81 2.09058 -0.00000 -0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 0.00000 0.00000 -0.00000 0.00000 2.09473 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 -0.00000 0.00000 3.14116 D1 0.00640 -0.00000 -0.00000 -0.00000 -0.00000 0.00640 D2 3.12695 -0.00000 -0.00000 0.00000 -0.00000 3.12694 D3 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 0.00000 0.00000 -0.00000 0.00000 3.13228 D5 -2.79238 -0.00000 -0.00000 -0.00000 -0.00000 -2.79238 D6 -0.71241 -0.00000 -0.00000 -0.00000 -0.00000 -0.71241 D7 1.41114 -0.00000 -0.00000 -0.00000 -0.00000 1.41114 D8 3.10119 -0.00000 -0.00001 -0.00000 -0.00001 3.10118 D9 0.00208 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.667054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726721 2.571937 2 9 0 -3.562986 -1.071726 1.753731 3 9 0 -7.004187 -1.083828 -1.411504 4 8 0 -0.860876 0.258430 -1.269405 5 7 0 -2.103445 2.031832 0.710585 6 7 0 1.541895 -1.033031 0.241346 7 7 0 -1.798963 2.729499 -0.403086 8 7 0 -3.482891 3.731117 0.711415 9 7 0 8.620908 0.986214 -1.665593 10 6 0 -1.547673 -0.221128 -0.144936 11 6 0 -0.889168 -1.576765 0.259134 12 6 0 -1.407277 0.798719 1.007980 13 6 0 -3.027265 -0.455957 -0.471874 14 6 0 -0.801482 -2.524470 -0.938165 15 6 0 0.471841 -1.400762 0.874601 16 6 0 -3.961824 -0.867179 0.477993 17 6 0 -3.505985 -0.269879 -1.770082 18 6 0 2.641013 -0.979578 1.066898 19 6 0 -5.299325 -1.084666 0.194704 20 6 0 -4.839760 -0.476109 -2.105838 21 6 0 -3.110417 2.639874 1.357015 22 6 0 2.392179 -1.322872 2.372486 23 6 0 -5.716755 -0.880298 -1.111861 24 6 0 3.933575 -0.568408 0.501218 25 6 0 -2.655857 3.736680 -0.357988 26 6 0 5.117453 -0.612719 1.250851 27 6 0 3.990424 -0.117233 -0.824682 28 6 0 6.322806 -0.213592 0.698912 29 6 0 5.191543 0.283509 -1.386919 30 6 0 6.367422 0.238935 -0.627058 31 6 0 7.609982 0.651012 -1.200510 32 1 0 -1.538711 -2.019644 1.021258 33 1 0 -0.345894 1.022471 1.144166 34 1 0 -1.815372 0.405587 1.939298 35 1 0 -0.137768 -2.106989 -1.696573 36 1 0 -1.789398 -2.680582 -1.379116 37 1 0 -0.406960 -3.493552 -0.621792 38 1 0 -1.036871 1.216802 -1.329809 39 1 0 -2.794838 0.038106 -2.528391 40 1 0 -5.988627 -1.401951 0.967905 41 1 0 -5.200512 -0.328863 -3.117464 42 1 0 -3.527689 2.261432 2.279961 43 1 0 3.074637 -1.355137 3.209625 44 1 0 -2.674821 4.499366 -1.124208 45 1 0 5.104026 -0.969975 2.275518 46 1 0 3.073661 -0.085944 -1.403038 47 1 0 7.234558 -0.252413 1.285439 48 1 0 5.227029 0.633202 -2.413312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429020 0.000000 3 F 8.732539 4.675546 0.000000 4 O 4.610889 4.267325 6.289843 0.000000 5 N 5.067335 3.584757 6.182869 2.934159 0.000000 6 N 2.560374 5.324341 8.704597 3.118261 4.785611 7 N 5.929266 4.713061 6.530906 2.781492 1.348967 8 N 7.147332 4.915296 6.331667 4.781021 2.188708 9 N 9.349953 12.820848 15.763668 9.517923 11.034096 10 C 3.857817 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104543 6.358261 2.388551 3.834090 12 C 3.665465 2.949879 6.381480 2.403528 1.446949 13 C 5.007366 2.370545 4.134372 2.416537 2.905296 14 C 3.915881 4.121004 6.385378 2.803174 5.017307 15 C 1.749067 4.142579 7.824175 3.020897 4.294380 16 C 5.218506 1.352190 3.587912 3.733132 3.451367 17 C 6.245472 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242581 9.959078 4.387961 5.630757 19 C 6.522254 2.333582 2.342320 4.862854 4.493588 20 C 7.387962 4.108671 2.352906 4.131669 4.659337 21 C 5.947330 3.760076 6.057401 4.198785 1.342230 22 C 1.712244 5.992488 10.132493 5.132860 5.850349 23 C 7.481949 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617122 11.115701 5.177406 6.576526 25 C 7.068711 5.329447 6.576866 4.018813 2.086508 26 C 4.705983 8.707100 12.419511 6.546069 7.708885 27 C 4.969022 8.038238 11.052609 4.886104 6.641594 28 C 6.079707 9.978873 13.521092 7.463402 8.720308 29 C 6.287104 9.399049 12.272166 6.053611 7.789288 30 C 6.764803 10.295581 13.459754 7.256809 8.761241 31 C 8.190137 11.684630 14.718293 8.480230 9.995480 32 H 2.772006 2.352181 6.055206 3.300942 4.102426 33 H 3.282722 3.886760 7.436452 2.583465 2.072628 34 H 3.387936 2.295875 6.353742 3.350894 2.058493 35 H 4.374434 4.970763 6.948082 2.510093 5.175725 36 H 4.787455 3.943191 5.453870 3.084150 5.164524 37 H 3.825920 4.633450 7.067802 3.834425 5.931540 38 H 5.200583 4.596393 6.395970 0.976267 2.442348 39 H 6.451723 4.489805 4.497199 2.318145 3.865738 40 H 6.925029 2.571052 2.606560 5.835774 5.191504 41 H 8.343608 5.192482 2.594902 4.753175 5.460646 42 H 5.848574 3.374626 6.074843 4.870514 2.131697 43 H 2.448293 6.801322 11.091039 6.176858 6.673027 44 H 8.005515 6.333122 7.070928 4.614869 3.127565 45 H 4.438825 8.683300 12.657643 7.046667 7.962882 46 H 4.892589 7.414987 10.127135 3.951839 5.979532 47 H 6.782687 10.838705 14.515737 8.504366 9.630500 48 H 7.110079 9.876000 12.391709 6.205768 8.090163 6 7 8 9 10 6 N 0.000000 7 N 5.072796 0.000000 8 N 6.940212 2.254099 0.000000 9 N 7.604353 10.639862 12.636716 0.000000 10 C 3.217737 2.972540 4.483151 10.352300 0.000000 11 C 2.491190 4.450862 5.924995 10.035685 1.560337 12 C 3.555369 2.423311 3.604869 10.380156 1.545644 13 C 4.660356 3.414761 4.374855 11.797659 1.533371 14 C 3.017789 5.374521 7.003102 10.081443 2.547822 15 C 1.296632 4.883451 6.480950 8.863269 2.551358 16 C 5.511300 4.288399 4.629059 12.897875 2.575567 17 C 5.487197 3.711991 4.708113 12.192219 2.545282 18 C 1.375665 5.969212 7.734288 6.862215 4.425933 19 C 6.841573 5.211309 5.172831 14.195849 3.864704 20 C 6.822386 4.735160 5.242018 13.547021 3.840310 21 C 6.031497 2.196793 1.321494 12.226804 3.589340 22 C 2.312736 6.456871 7.925806 7.773997 4.803508 23 C 7.385289 5.374207 5.438716 14.469245 4.330207 24 C 2.450213 6.675024 8.575201 5.392867 5.530118 25 C 6.382042 1.323146 1.351902 11.680767 4.115545 26 C 3.739035 7.857655 9.650172 4.830780 6.820959 27 C 2.823189 6.465186 8.545164 4.833850 5.580625 28 C 4.872162 8.708577 10.569417 3.508802 7.915591 29 C 4.207666 7.471142 9.567382 3.511694 6.871260 30 C 5.065346 8.540662 10.536390 2.591367 7.943100 31 C 6.460390 9.668725 11.670233 1.162168 9.259456 32 H 3.327431 4.964962 6.078412 10.930334 2.143536 33 H 2.933243 2.723847 4.167108 9.396787 2.156988 34 H 4.027890 3.299636 3.917584 11.056595 2.192822 35 H 2.780320 5.274874 7.146449 9.288878 2.819908 36 H 4.054359 5.497427 6.953281 11.040920 2.762343 37 H 3.255336 6.380586 7.964587 10.132138 3.498196 38 H 3.765675 1.930765 4.058496 9.666365 1.931964 39 H 5.256047 3.571035 4.960654 11.487497 2.702495 40 H 7.574480 6.041670 5.717769 15.035862 4.728089 41 H 7.565547 5.319019 5.839004 13.959548 4.710706 42 H 6.380448 3.225883 2.149958 12.836744 3.995459 43 H 3.356149 7.313543 8.666730 7.746664 5.822784 44 H 7.088924 2.102278 2.147719 11.841825 4.951011 45 H 4.102513 8.277215 9.913719 5.632716 7.117898 46 H 2.438704 5.715688 7.875864 5.656006 4.791432 47 H 5.840026 9.661647 11.448219 3.487801 8.898008 48 H 4.837743 7.602633 9.758263 3.493153 7.195276 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074132 0.000000 15 C 1.504035 2.895961 3.866445 2.483987 0.000000 16 C 3.161112 3.095450 1.394543 3.839255 4.483235 17 C 3.559972 3.641991 1.396117 3.617956 4.908802 18 C 3.670325 4.422043 5.896726 4.272907 2.218035 19 C 4.437995 4.399612 2.449868 4.856647 5.819667 20 C 4.734101 4.806556 2.440365 4.676210 6.160447 21 C 4.890740 2.532265 3.596654 6.104875 5.421443 22 C 3.911260 4.560580 6.181610 4.754337 2.436683 23 C 5.066586 5.087674 2.796963 5.185883 6.520401 24 C 4.932974 5.536293 7.029428 5.321538 3.579921 25 C 5.633358 3.472238 4.210596 6.555709 6.139632 26 C 6.163796 6.680064 8.326392 6.593965 4.726975 27 C 5.207236 5.773456 7.034712 5.363771 4.112838 28 C 7.352837 7.802210 9.426204 7.666528 5.972774 29 C 6.568497 7.038850 8.302586 6.633436 5.497893 30 C 7.532609 7.964462 9.421630 7.689367 6.300909 31 C 8.906689 9.284945 10.719484 8.994734 7.711610 32 H 1.094934 2.821457 2.624948 2.153531 2.108753 33 H 2.799009 1.093227 3.462237 4.138170 2.571656 34 H 2.758718 1.090160 2.832789 4.230012 3.102873 35 H 2.161141 4.167660 3.546124 1.090867 2.735199 36 H 2.170873 4.236717 2.702658 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769073 3.739957 39 H 3.742951 3.874245 2.127765 3.615119 4.931723 40 H 5.151447 5.082649 3.426008 5.639116 6.461142 41 H 5.616614 5.716586 3.426120 5.377871 7.018627 42 H 5.077134 2.872910 3.899643 6.379138 5.602048 43 H 4.946339 5.438188 7.182978 5.796189 3.496994 44 H 6.482404 4.455074 5.010488 7.271746 6.979129 45 H 6.352351 6.865275 8.598272 6.900669 4.858527 46 H 4.548557 5.164730 6.182659 4.602092 3.699439 47 H 8.294705 8.709947 10.413193 8.642025 6.871815 48 H 7.030916 7.466368 8.549200 6.963469 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629999 6.807180 0.000000 19 C 1.384363 2.782145 7.988787 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714431 4.289741 6.801731 4.473755 4.969037 22 C 6.646059 7.284092 1.372708 7.997418 8.548294 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901084 7.784277 1.469617 9.252400 9.152960 25 C 4.857977 4.332349 7.233963 5.526189 5.056877 26 C 9.115664 9.143701 2.510216 10.480813 10.508669 27 C 8.093061 7.557330 2.478433 9.395452 8.929855 28 C 10.307744 10.134310 3.778591 11.665630 11.512533 29 C 9.412019 8.723534 3.757901 10.697277 10.085678 30 C 10.446911 9.952364 4.270877 11.770309 11.326915 31 C 11.791055 11.168580 5.700055 13.099977 12.533399 32 H 2.737661 3.837111 4.307424 3.962271 4.801891 33 H 4.133946 4.488784 3.596635 5.466075 5.744832 34 H 2.891817 4.132061 4.747539 4.171617 5.127127 35 H 4.570478 3.837351 4.077922 5.591399 4.993596 36 H 3.384777 2.985132 5.339001 4.164546 3.833084 37 H 4.554605 4.616773 4.296729 5.514040 5.563908 38 H 4.020756 2.915576 4.908678 5.078327 4.234399 39 H 3.349589 1.084259 6.596231 3.866306 2.150506 40 H 2.152655 3.865446 8.640537 1.083350 3.409542 41 H 3.840761 2.165719 8.911892 3.398744 1.084071 42 H 3.636450 4.776071 7.073086 4.322425 5.333937 43 H 7.563842 8.323452 2.218187 8.904276 9.574159 44 H 5.746585 4.884024 7.942158 6.309435 5.514156 45 H 9.242905 9.538831 2.743590 10.610026 10.877456 46 H 7.324387 6.592442 2.662020 8.582372 7.954143 47 H 11.242281 11.166726 4.655877 12.608749 12.543522 48 H 9.749144 8.803115 4.626057 10.979842 10.132391 21 22 23 24 25 21 C 0.000000 22 C 6.856610 0.000000 23 C 5.027918 8.836931 0.000000 24 C 7.787381 2.539047 9.789186 0.000000 25 C 2.085868 7.650962 5.590519 7.917868 0.000000 26 C 8.848079 3.031419 11.092073 1.401956 9.051519 27 C 7.923597 3.772246 9.741359 1.401714 7.696980 28 C 9.877301 4.413749 12.193212 2.423510 9.866006 29 C 9.055616 4.954799 10.973653 2.423491 8.635090 30 C 9.976497 5.219106 12.145577 2.801503 9.681228 31 C 11.199262 6.624801 13.414719 4.230701 10.752611 32 H 4.928905 4.214641 4.827459 5.685283 6.023753 33 H 3.209967 3.808732 6.128322 4.610654 3.867729 34 H 2.647307 4.569322 5.117017 6.005592 4.132810 35 H 6.379166 4.855173 5.742104 4.875792 6.502388 36 H 6.126888 5.779574 4.328577 6.383522 6.555509 37 H 6.988797 4.638182 5.938282 5.353304 7.576503 38 H 3.680184 5.649364 5.132898 5.589720 3.148863 39 H 4.686702 7.264709 3.374555 7.403913 4.290619 40 H 4.977132 8.498059 2.161357 9.968083 6.266648 41 H 5.762192 9.422131 2.143135 9.827705 5.533409 42 H 1.081279 6.921028 5.115363 8.175719 3.145668 43 H 7.592574 1.080552 9.807614 2.948251 8.455355 44 H 3.131122 8.473477 6.180154 8.485001 1.081269 45 H 9.019520 2.736431 11.338945 2.163181 9.450066 46 H 7.300055 4.031004 8.831036 2.144392 6.966488 47 H 10.741926 5.077026 13.186273 3.407542 10.790460 48 H 9.367770 5.896309 11.124336 3.407547 8.717558 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807104 6.131721 8.072743 7.510003 8.386003 33 H 5.703805 4.896830 6.796886 6.133161 6.987115 34 H 7.040950 6.451371 8.255415 7.757285 8.577416 35 H 6.207858 4.664900 7.145790 5.849095 6.997479 36 H 7.674462 6.347007 8.729953 7.584156 8.696141 37 H 6.505777 5.547764 7.602115 6.796679 7.734580 38 H 6.919730 5.225753 7.767019 6.298209 7.501575 39 H 8.792645 6.997610 9.675240 8.071274 9.359615 40 H 11.137682 10.219850 12.371578 11.549120 12.566159 41 H 11.208174 9.474964 12.139393 10.552942 11.846586 42 H 9.168332 8.474602 10.278994 9.663498 10.509733 43 H 2.925932 4.318183 4.261151 5.319274 5.301286 44 H 9.617373 8.113458 10.319546 8.928726 10.008026 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302497 3.269920 0.000000 34 H 9.937602 2.607889 1.781051 0.000000 35 H 8.238949 3.058901 4.231623 4.727256 0.000000 36 H 9.973954 2.502294 4.707786 4.531775 1.776983 37 H 9.043434 2.480500 4.849413 4.872997 1.774874 38 H 8.666309 4.031617 2.575998 3.457050 3.462728 39 H 10.507103 4.290944 4.522607 4.588534 3.514737 40 H 13.922602 4.492900 6.144048 4.650468 6.467540 41 H 12.990136 5.778974 6.599614 6.129391 5.550859 42 H 11.779425 4.885486 3.598455 2.547988 6.810836 43 H 6.636511 5.149126 4.649642 5.350333 5.912326 44 H 10.981476 6.956383 4.760066 5.184858 7.099871 45 H 4.581505 6.841120 5.911973 7.062809 6.674332 46 H 4.600254 5.557911 4.405699 5.942680 3.805793 47 H 2.671529 8.953387 7.688208 9.097347 8.165968 48 H 2.673887 8.037978 6.623039 8.282054 6.066581 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969676 4.804738 0.000000 39 H 3.118174 4.670085 2.432359 0.000000 40 H 4.977643 6.169031 6.054523 4.949560 0.000000 41 H 4.493121 6.262729 4.787556 2.503785 4.296846 42 H 6.390148 7.160934 4.508422 5.347944 4.604137 43 H 6.817051 5.601259 6.642728 8.325665 9.336501 44 H 7.238826 8.323603 3.674287 4.678566 7.084052 45 H 7.987604 6.718171 7.449227 9.299775 11.177808 46 H 5.511992 4.933240 4.312653 5.976712 9.459297 47 H 9.717388 8.516767 8.798560 10.733987 13.276855 48 H 7.828216 7.209818 6.383651 8.044733 11.889719 41 42 43 44 45 41 H 0.000000 42 H 6.216121 0.000000 43 H 10.467253 7.585154 0.000000 44 H 5.802067 4.162224 9.279741 0.000000 45 H 11.648123 9.216752 2.267008 10.098628 0.000000 46 H 8.453413 7.915332 4.784090 7.358523 4.293678 47 H 13.191753 11.096597 4.714173 11.250849 2.456485 48 H 10.495475 10.065934 6.340639 8.890908 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757729 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740332225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. 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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2798. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 3486 3245. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 5.45D-15 for 1448 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000211 -0.000000927 -0.000000756 2 9 0.000000077 -0.000000872 -0.000000361 3 9 0.000000002 0.000000125 -0.000000274 4 8 -0.000000061 0.000000478 0.000000147 5 7 -0.000000094 -0.000000298 0.000000705 6 7 0.000000036 0.000000038 -0.000000482 7 7 -0.000000312 -0.000000085 0.000001309 8 7 -0.000000358 -0.000000318 0.000001543 9 7 0.000000003 0.000001178 0.000000235 10 6 -0.000000038 -0.000000015 0.000000039 11 6 0.000000100 -0.000000143 -0.000000529 12 6 -0.000000052 -0.000000397 0.000000406 13 6 -0.000000041 -0.000000046 -0.000000073 14 6 0.000000111 0.000000289 -0.000000898 15 6 -0.000000094 -0.000000384 -0.000000360 16 6 0.000000077 -0.000000401 -0.000000290 17 6 0.000000060 0.000000463 0.000000080 18 6 0.000000262 -0.000000265 -0.000000194 19 6 0.000000104 -0.000000378 -0.000000277 20 6 -0.000000026 0.000000519 -0.000000100 21 6 0.000000067 -0.000000933 0.000001121 22 6 0.000000038 -0.000000778 -0.000000512 23 6 0.000000034 0.000000070 -0.000000126 24 6 0.000000022 0.000000042 -0.000000297 25 6 -0.000000066 -0.000000058 0.000001384 26 6 0.000000082 -0.000000169 -0.000000276 27 6 0.000000047 0.000000548 -0.000000092 28 6 0.000000037 0.000000159 -0.000000289 29 6 0.000000077 0.000000820 0.000000139 30 6 0.000000095 0.000000647 -0.000000033 31 6 -0.000000431 0.000000770 0.000000331 32 1 0.000000161 -0.000000469 -0.000000735 33 1 -0.000000097 -0.000000479 0.000000432 34 1 0.000000027 -0.000000827 0.000000178 35 1 0.000000100 0.000000634 -0.000000778 36 1 0.000000142 0.000000419 -0.000000954 37 1 0.000000189 0.000000205 -0.000001293 38 1 -0.000000082 0.000000409 0.000000496 39 1 -0.000000058 0.000000795 0.000000085 40 1 0.000000095 -0.000000716 -0.000000411 41 1 -0.000000046 0.000000883 -0.000000025 42 1 -0.000000124 -0.000001056 0.000000974 43 1 0.000000114 -0.000001048 -0.000000563 44 1 -0.000000312 0.000000309 0.000001785 45 1 0.000000082 -0.000000567 -0.000000410 46 1 -0.000000036 0.000000702 -0.000000054 47 1 -0.000000018 -0.000000070 -0.000000174 48 1 -0.000000104 0.000001199 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001785 RMS 0.000000512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000042 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= 9.55D-12 DEPred=-2.67D-11 R=-3.58D-01 Trust test=-3.58D-01 RLast= 5.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.57153383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390888D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 -0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 -0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.090521D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740236 -1.726748 2.571927 2 9 0 -3.562979 -1.071722 1.753734 3 9 0 -7.004197 -1.083814 -1.411484 4 8 0 -0.860879 0.258418 -1.269417 5 7 0 -2.103430 2.031829 0.710576 6 7 0 1.541891 -1.033036 0.241343 7 7 0 -1.798953 2.729491 -0.403099 8 7 0 -3.482861 3.731126 0.711415 9 7 0 8.620898 0.986249 -1.665576 10 6 0 -1.547673 -0.221136 -0.144943 11 6 0 -0.889171 -1.576774 0.259126 12 6 0 -1.407267 0.798713 1.007970 13 6 0 -3.027267 -0.455959 -0.471874 14 6 0 -0.801487 -2.524479 -0.938173 15 6 0 0.471838 -1.400775 0.874594 16 6 0 -3.961823 -0.867176 0.477998 17 6 0 -3.505992 -0.269882 -1.770080 18 6 0 2.641009 -0.979588 1.066896 19 6 0 -5.299326 -1.084657 0.194716 20 6 0 -4.839770 -0.476106 -2.105829 21 6 0 -3.110390 2.639882 1.357015 22 6 0 2.392175 -1.322894 2.372481 23 6 0 -5.716762 -0.880290 -1.111848 24 6 0 3.933570 -0.568409 0.501220 25 6 0 -2.655837 3.736679 -0.357996 26 6 0 5.117445 -0.612704 1.250859 27 6 0 3.990422 -0.117240 -0.824682 28 6 0 6.322797 -0.213568 0.698924 29 6 0 5.191539 0.283510 -1.386916 30 6 0 6.367415 0.238951 -0.627049 31 6 0 7.609974 0.651038 -1.200496 32 1 0 -1.538715 -2.019651 1.021250 33 1 0 -0.345882 1.022459 1.144152 34 1 0 -1.815360 0.405585 1.939291 35 1 0 -0.137770 -2.107000 -1.696580 36 1 0 -1.789403 -2.680586 -1.379125 37 1 0 -0.406970 -3.493563 -0.621801 38 1 0 -1.036870 1.216790 -1.329822 39 1 0 -2.794848 0.038100 -2.528393 40 1 0 -5.988626 -1.401938 0.967921 41 1 0 -5.200526 -0.328860 -3.117454 42 1 0 -3.527656 2.261446 2.279967 43 1 0 3.074633 -1.355166 3.209620 44 1 0 -2.674802 4.499364 -1.124218 45 1 0 5.104016 -0.969952 2.275529 46 1 0 3.073661 -0.085964 -1.403043 47 1 0 7.234546 -0.252375 1.285457 48 1 0 5.227027 0.633197 -2.413310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429013 0.000000 3 F 8.732534 4.675545 0.000000 4 O 4.610897 4.267325 6.289843 0.000000 5 N 5.067343 3.584759 6.182870 2.934159 0.000000 6 N 2.560373 5.324334 8.704598 3.118261 4.785598 7 N 5.929277 4.713061 6.530903 2.781490 1.348967 8 N 7.147338 4.915303 6.331679 4.781024 2.188708 9 N 9.349953 12.820834 15.763671 9.517919 11.034063 10 C 3.857821 2.896538 5.667626 1.402176 2.473182 11 C 2.833109 3.104542 6.358261 2.388551 3.834090 12 C 3.665472 2.949879 6.381480 2.403528 1.446949 13 C 5.007365 2.370545 4.134372 2.416537 2.905297 14 C 3.915876 4.121008 6.385385 2.803171 5.017308 15 C 1.749067 4.142573 7.824175 3.020901 4.294378 16 C 5.218501 1.352190 3.587912 3.733132 3.451369 17 C 6.245473 3.614341 3.609503 2.743426 3.663155 18 C 2.536987 6.242572 9.959077 4.387965 5.630745 19 C 6.522248 2.333582 2.342320 4.862854 4.493590 20 C 7.387961 4.108671 2.352906 4.131669 4.659338 21 C 5.947335 3.760084 6.057411 4.198788 1.342230 22 C 1.712244 5.992479 10.132490 5.132867 5.850346 23 C 7.481946 3.589845 1.337420 4.990098 4.985763 24 C 3.978311 7.617111 11.115702 5.177407 6.576507 25 C 7.068720 5.329450 6.576870 4.018814 2.086508 26 C 4.705983 8.707086 12.419510 6.546068 7.708858 27 C 4.969022 8.038230 11.052612 4.886106 6.641577 28 C 6.079707 9.978859 13.521091 7.463399 8.720277 29 C 6.287104 9.399039 12.272170 6.053611 7.789266 30 C 6.764803 10.295568 13.459756 7.256807 8.761213 31 C 8.190137 11.684616 14.718295 8.480227 9.995448 32 H 2.772005 2.352179 6.055202 3.300942 4.102428 33 H 3.282733 3.886760 7.436451 2.583466 2.072628 34 H 3.387940 2.295875 6.353741 3.350894 2.058493 35 H 4.374430 4.970767 6.948093 2.510091 5.175724 36 H 4.787452 3.943199 5.453879 3.084143 5.164525 37 H 3.825913 4.633451 7.067806 3.834424 5.931540 38 H 5.200593 4.596393 6.395970 0.976267 2.442348 39 H 6.451726 4.489804 4.497199 2.318145 3.865739 40 H 6.925021 2.571052 2.606559 5.835774 5.191506 41 H 8.343608 5.192482 2.594902 4.753175 5.460647 42 H 5.848576 3.374638 6.074859 4.870518 2.131697 43 H 2.448293 6.801312 11.091034 6.176866 6.673027 44 H 8.005525 6.333124 7.070930 4.614869 3.127565 45 H 4.438825 8.683285 12.657639 7.046666 7.962854 46 H 4.892590 7.414982 10.127141 3.951843 5.979524 47 H 6.782687 10.838688 14.515735 8.504363 9.630465 48 H 7.110079 9.875992 12.391716 6.205768 8.090145 6 7 8 9 10 6 N 0.000000 7 N 5.072786 0.000000 8 N 6.940198 2.254099 0.000000 9 N 7.604353 10.639832 12.636670 0.000000 10 C 3.217733 2.972538 4.483155 10.352291 0.000000 11 C 2.491191 4.450860 5.924997 10.035685 1.560337 12 C 3.555356 2.423311 3.604869 10.380131 1.545644 13 C 4.660355 3.414759 4.374863 11.797654 1.533371 14 C 3.017794 5.374518 7.003107 10.081452 2.547822 15 C 1.296632 4.883450 6.480948 8.863269 2.551359 16 C 5.511296 4.288398 4.629068 12.897867 2.575567 17 C 5.487199 3.711988 4.708123 12.192221 2.545282 18 C 1.375665 5.969205 7.734273 6.862215 4.425930 19 C 6.841571 5.211307 5.172842 14.195844 3.864704 20 C 6.822389 4.735157 5.242029 13.547025 3.840310 21 C 6.031482 2.196793 1.321494 12.226761 3.589344 22 C 2.312736 6.456873 7.925800 7.773997 4.803509 23 C 7.385290 5.374204 5.438728 14.469246 4.330207 24 C 2.450213 6.675010 8.575176 5.392866 5.530113 25 C 6.382031 1.323146 1.351902 11.680727 4.115546 26 C 3.739036 7.857633 9.650136 4.830779 6.820952 27 C 2.823189 6.465174 8.545144 4.833849 5.580621 28 C 4.872162 8.708551 10.569375 3.508802 7.915583 29 C 4.207666 7.471124 9.567355 3.511694 6.871255 30 C 5.065346 8.540638 10.536351 2.591366 7.943092 31 C 6.460389 9.668697 11.670190 1.162168 9.259447 32 H 3.327432 4.964962 6.078416 10.930334 2.143536 33 H 2.933226 2.723849 4.167106 9.396757 2.156988 34 H 4.027877 3.299636 3.917584 11.056569 2.192821 35 H 2.780324 5.274871 7.146453 9.288887 2.819909 36 H 4.054363 5.497422 6.953288 11.040928 2.762342 37 H 3.255345 6.380583 7.964591 10.132156 3.498196 38 H 3.765672 1.930764 4.058498 9.666352 1.931964 39 H 5.256051 3.571032 4.960662 11.487501 2.702495 40 H 7.574477 6.041669 5.717780 15.035855 4.728089 41 H 7.565551 5.319016 5.839015 13.959556 4.710706 42 H 6.380432 3.225883 2.149958 12.836698 3.995464 43 H 3.356148 7.313549 8.666725 7.746664 5.822786 44 H 7.088914 2.102278 2.147719 11.841785 4.951011 45 H 4.102514 8.277191 9.913680 5.632716 7.117891 46 H 2.438702 5.715683 7.875855 5.656006 4.791431 47 H 5.840027 9.661617 11.448171 3.487801 8.897999 48 H 4.837741 7.602617 9.758239 3.493152 7.195272 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074136 0.000000 15 C 1.504035 2.895958 3.866444 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839260 4.483232 17 C 3.559972 3.641992 1.396117 3.617959 4.908804 18 C 3.670326 4.422032 5.896724 4.272911 2.218035 19 C 4.437994 4.399612 2.449868 4.856653 5.819665 20 C 4.734101 4.806556 2.440365 4.676214 6.160448 21 C 4.890742 2.532265 3.596662 6.104880 5.421439 22 C 3.911260 4.560577 6.181609 4.754336 2.436683 23 C 5.066586 5.087674 2.796963 5.185889 6.520401 24 C 4.932975 5.536277 7.029425 5.321544 3.579921 25 C 5.633359 3.472238 4.210599 6.555709 6.139631 26 C 6.163798 6.680042 8.326387 6.593975 4.726976 27 C 5.207236 5.773442 7.034712 5.363774 4.112838 28 C 7.352838 7.802186 9.426199 7.666539 5.972775 29 C 6.568497 7.038832 8.302584 6.633441 5.497893 30 C 7.532609 7.964439 9.421626 7.689376 6.300909 31 C 8.906689 9.284921 10.719479 8.994743 7.711609 32 H 1.094934 2.821459 2.624946 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138167 2.571652 34 H 2.758717 1.090159 2.832788 4.230013 3.102868 35 H 2.161141 4.167659 3.546130 1.090867 2.735198 36 H 2.170873 4.236717 2.702661 1.093063 3.439532 37 H 2.163939 4.698977 4.014408 1.093096 2.718687 38 H 3.217230 2.403591 2.737854 3.769070 3.739960 39 H 3.742951 3.874245 2.127765 3.615121 4.931726 40 H 5.151446 5.082649 3.426008 5.639123 6.461138 41 H 5.616615 5.716586 3.426120 5.377876 7.018629 42 H 5.077138 2.872910 3.899655 6.379146 5.602044 43 H 4.946338 5.438188 7.182977 5.796187 3.496994 44 H 6.482404 4.455074 5.010490 7.271746 6.979128 45 H 6.352354 6.865252 8.598266 6.900681 4.858529 46 H 4.548556 5.164722 6.182661 4.602090 3.699438 47 H 8.294706 8.709920 10.413187 8.642037 6.871815 48 H 7.030915 7.466352 8.549200 6.963471 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629994 6.807183 0.000000 19 C 1.384363 2.782145 7.988783 0.000000 20 C 2.756790 1.390762 8.141359 2.423641 0.000000 21 C 3.714441 4.289750 6.801715 4.473765 4.969047 22 C 6.646054 7.284093 1.372708 7.997412 8.548294 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901078 7.784280 1.469617 9.252396 9.152963 25 C 4.857980 4.332352 7.233953 5.526193 5.056880 26 C 9.115656 9.143701 2.510216 10.480806 10.508670 27 C 8.093058 7.557334 2.478433 9.395450 8.929861 28 C 10.307736 10.134310 3.778591 11.665623 11.512535 29 C 9.412015 8.723538 3.757901 10.697275 10.085684 30 C 10.446904 9.952366 4.270877 11.770305 11.326919 31 C 11.791047 11.168581 5.700055 13.099972 12.533403 32 H 2.737658 3.837108 4.307425 3.962268 4.801887 33 H 4.133946 4.488784 3.596621 5.466075 5.744832 34 H 2.891816 4.132060 4.747525 4.171616 5.127127 35 H 4.570485 3.837359 4.077924 5.591408 4.993606 36 H 3.384785 2.985133 5.339004 4.164556 3.833088 37 H 4.554607 4.616774 4.296736 5.514043 5.563911 38 H 4.020756 2.915576 4.908679 5.078327 4.234399 39 H 3.349589 1.084259 6.596236 3.866306 2.150506 40 H 2.152655 3.865446 8.640531 1.083350 3.409542 41 H 3.840761 2.165719 8.911896 3.398744 1.084071 42 H 3.636464 4.776083 7.073067 4.322441 5.333951 43 H 7.563835 8.323453 2.218187 8.904269 9.574159 44 H 5.746588 4.884026 7.942149 6.309437 5.514158 45 H 9.242895 9.538830 2.743591 10.610017 10.877456 46 H 7.324387 6.592448 2.662020 8.582373 7.954150 47 H 11.242270 11.166726 4.655877 12.608741 12.543523 48 H 9.749141 8.803120 4.626057 10.979842 10.132398 21 22 23 24 25 21 C 0.000000 22 C 6.856602 0.000000 23 C 5.027929 8.836928 0.000000 24 C 7.787355 2.539048 9.789186 0.000000 25 C 2.085868 7.650961 5.590523 7.917849 0.000000 26 C 8.848043 3.031419 11.092071 1.401956 9.051490 27 C 7.923577 3.772247 9.741362 1.401714 7.696964 28 C 9.877261 4.413749 12.193210 2.423510 9.865972 29 C 9.055589 4.954799 10.973656 2.423491 8.635067 30 C 9.976461 5.219106 12.145577 2.801503 9.681197 31 C 11.199222 6.624801 13.414719 4.230701 10.752575 32 H 4.928910 4.214640 4.827455 5.685283 6.023755 33 H 3.209964 3.808731 6.128322 4.610633 3.867729 34 H 2.647307 4.569315 5.117016 6.005573 4.132810 35 H 6.379169 4.855172 5.742114 4.875797 6.502388 36 H 6.126896 5.779574 4.328585 6.383527 6.555509 37 H 6.988801 4.638183 5.938285 5.353316 7.576503 38 H 3.680186 5.649370 5.132898 5.589716 3.148863 39 H 4.686709 7.264714 3.374555 7.403919 4.290622 40 H 4.977143 8.498051 2.161357 9.968077 6.266652 41 H 5.762202 9.422133 2.143135 9.827710 5.533413 42 H 1.081279 6.921015 5.115378 8.175691 3.145668 43 H 7.592566 1.080552 9.807610 2.948252 8.455357 44 H 3.131122 8.473478 6.180157 8.484984 1.081269 45 H 9.019481 2.736430 11.338941 2.163181 9.450035 46 H 7.300044 4.031005 8.831041 2.144392 6.966482 47 H 10.741879 5.077025 13.186270 3.407542 10.790420 48 H 9.367746 5.896310 11.124341 3.407547 8.717538 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717376 3.719226 2.451972 2.453294 1.429199 32 H 6.807106 6.131720 8.072744 7.510003 8.386004 33 H 5.703779 4.896811 6.796858 6.133139 6.987088 34 H 7.040926 6.451356 8.255389 7.757267 8.577392 35 H 6.207866 4.664903 7.145799 5.849100 6.997486 36 H 7.674471 6.347009 8.729963 7.584160 8.696148 37 H 6.505795 5.547772 7.602134 6.796690 7.734596 38 H 6.919723 5.225751 7.767009 6.298203 7.501566 39 H 8.792649 6.997617 9.675244 8.071281 9.359621 40 H 11.137673 10.219847 12.371569 11.549116 12.566153 41 H 11.208178 9.474973 12.139398 10.552951 11.846593 42 H 9.168292 8.474580 10.278950 9.663469 10.509693 43 H 2.925931 4.318185 4.261150 5.319275 5.301287 44 H 9.617346 8.113443 10.319513 8.928704 10.007995 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406262 2.156616 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302468 3.269922 0.000000 34 H 9.937576 2.607892 1.781051 0.000000 35 H 8.238957 3.058901 4.231617 4.727255 0.000000 36 H 9.973962 2.502295 4.707783 4.531777 1.776983 37 H 9.043450 2.480500 4.849410 4.872997 1.774874 38 H 8.666297 4.031617 2.576000 3.457050 3.462726 39 H 10.507107 4.290941 4.522608 4.588533 3.514744 40 H 13.922595 4.492897 6.144047 4.650468 6.467549 41 H 12.990143 5.778970 6.599614 6.129390 5.550870 42 H 11.779382 4.885494 3.598451 2.547988 6.810842 43 H 6.636512 5.149125 4.649643 5.350328 5.912325 44 H 10.981440 6.956384 4.760066 5.184858 7.099871 45 H 4.581504 6.841123 5.911946 7.062784 6.674342 46 H 4.600253 5.557910 4.405688 5.942671 3.805790 47 H 2.671528 8.953389 7.688177 9.097318 8.165979 48 H 2.673887 8.037977 6.623019 8.282038 6.066583 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969669 4.804737 0.000000 39 H 3.118170 4.670085 2.432359 0.000000 40 H 4.977654 6.169035 6.054523 4.949560 0.000000 41 H 4.493123 6.262732 4.787556 2.503785 4.296846 42 H 6.390161 7.160941 4.508425 5.347953 4.604153 43 H 6.817050 5.601257 6.642736 8.325670 9.336491 44 H 7.238825 8.323603 3.674287 4.678567 7.084055 45 H 7.987615 6.718191 7.449220 9.299778 11.177798 46 H 5.511989 4.933241 4.312655 5.976721 9.459297 47 H 9.717400 8.516789 8.798548 10.733991 13.276844 48 H 7.828217 7.209825 6.383646 8.044741 11.889717 41 42 43 44 45 41 H 0.000000 42 H 6.216134 0.000000 43 H 10.467254 7.585141 0.000000 44 H 5.802070 4.162224 9.279745 0.000000 45 H 11.648126 9.216709 2.267005 10.098599 0.000000 46 H 8.453423 7.915320 4.784092 7.358519 4.293678 47 H 13.191758 11.096546 4.714172 11.250810 2.456484 48 H 10.495486 10.065909 6.340641 8.890889 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757726 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1743524249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1895. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1634 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1895. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2436 677. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000069 -0.000000970 -0.000000429 2 9 0.000000096 -0.000000910 -0.000000216 3 9 0.000000063 0.000000122 -0.000000266 4 8 0.000000028 0.000000373 0.000000170 5 7 -0.000000103 -0.000000507 0.000000918 6 7 0.000000017 -0.000000079 -0.000000266 7 7 -0.000000039 0.000000220 0.000000975 8 7 -0.000000037 -0.000000646 0.000001479 9 7 -0.000000236 0.000001068 0.000000339 10 6 0.000000011 -0.000000007 -0.000000108 11 6 0.000000143 -0.000000258 -0.000000581 12 6 0.000000001 -0.000000574 0.000000307 13 6 0.000000099 0.000000042 -0.000000056 14 6 0.000000119 0.000000359 -0.000000897 15 6 0.000000362 -0.000000138 -0.000000706 16 6 0.000000079 -0.000000395 -0.000000198 17 6 -0.000000133 0.000000469 -0.000000146 18 6 -0.000000116 -0.000000222 -0.000000558 19 6 -0.000000070 -0.000000413 -0.000000341 20 6 0.000000041 0.000000522 -0.000000048 21 6 -0.000000396 -0.000000421 0.000001044 22 6 0.000000118 -0.000000759 -0.000000539 23 6 0.000000042 0.000000096 -0.000000233 24 6 -0.000000004 0.000000001 -0.000000194 25 6 -0.000000413 0.000000006 0.000001598 26 6 0.000000028 -0.000000166 -0.000000253 27 6 -0.000000087 0.000000517 -0.000000085 28 6 -0.000000018 0.000000014 0.000000000 29 6 -0.000000219 0.000000843 -0.000000020 30 6 -0.000000157 0.000000552 0.000000113 31 6 0.000000457 0.000001087 -0.000000081 32 1 0.000000090 -0.000000512 -0.000000660 33 1 0.000000036 -0.000000452 0.000000434 34 1 -0.000000041 -0.000000864 0.000000292 35 1 0.000000078 0.000000628 -0.000000749 36 1 0.000000115 0.000000410 -0.000000961 37 1 0.000000189 0.000000211 -0.000001286 38 1 -0.000000150 0.000000465 0.000000547 39 1 -0.000000053 0.000000807 0.000000109 40 1 0.000000100 -0.000000730 -0.000000369 41 1 -0.000000023 0.000000874 0.000000037 42 1 -0.000000084 -0.000001114 0.000000952 43 1 0.000000156 -0.000001069 -0.000000472 44 1 -0.000000272 0.000000214 0.000001840 45 1 0.000000098 -0.000000583 -0.000000399 46 1 -0.000000006 0.000000729 -0.000000026 47 1 0.000000085 -0.000000086 -0.000000157 48 1 -0.000000065 0.000001245 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001840 RMS 0.000000516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000433 RMS 0.000000059 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= -1.05D-11 DEPred=-4.09D-12 R= 2.56D+00 Trust test= 2.56D+00 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-3.54556782D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.01473 D103 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D112 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14036 0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-9.118074D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726703 2.571943 2 9 0 -3.562990 -1.071730 1.753728 3 9 0 -7.004180 -1.083839 -1.411520 4 8 0 -0.860874 0.258442 -1.269396 5 7 0 -2.103457 2.031834 0.710593 6 7 0 1.541898 -1.033025 0.241348 7 7 0 -1.798972 2.729507 -0.403073 8 7 0 -3.482915 3.731110 0.711419 9 7 0 8.620916 0.986185 -1.665608 10 6 0 -1.547674 -0.221122 -0.144931 11 6 0 -0.889165 -1.576757 0.259138 12 6 0 -1.407285 0.798723 1.007988 13 6 0 -3.027264 -0.455954 -0.471874 14 6 0 -0.801477 -2.524461 -0.938161 15 6 0 0.471843 -1.400752 0.874605 16 6 0 -3.961824 -0.867182 0.477989 17 6 0 -3.505979 -0.269876 -1.770083 18 6 0 2.641016 -0.979571 1.066900 19 6 0 -5.299323 -1.084673 0.194695 20 6 0 -4.839752 -0.476110 -2.105844 21 6 0 -3.110439 2.639867 1.357019 22 6 0 2.392182 -1.322858 2.372489 23 6 0 -5.716749 -0.880304 -1.111872 24 6 0 3.933579 -0.568408 0.501217 25 6 0 -2.655874 3.736682 -0.357978 26 6 0 5.117458 -0.612720 1.250849 27 6 0 3.990429 -0.117239 -0.824686 28 6 0 6.322812 -0.213601 0.698906 29 6 0 5.191548 0.283495 -1.386926 30 6 0 6.367428 0.238920 -0.627066 31 6 0 7.609990 0.650989 -1.200522 32 1 0 -1.538707 -2.019638 1.021262 33 1 0 -0.345903 1.022479 1.144178 34 1 0 -1.815381 0.405588 1.939304 35 1 0 -0.137765 -2.106977 -1.696570 36 1 0 -1.789393 -2.680576 -1.379111 37 1 0 -0.406952 -3.493542 -0.621790 38 1 0 -1.036872 1.216813 -1.329798 39 1 0 -2.794831 0.038114 -2.528389 40 1 0 -5.988627 -1.401963 0.967893 41 1 0 -5.200501 -0.328863 -3.117471 42 1 0 -3.527715 2.261419 2.279960 43 1 0 3.074640 -1.355121 3.209628 44 1 0 -2.674837 4.499371 -1.124196 45 1 0 5.104030 -0.969970 2.275517 46 1 0 3.073665 -0.085950 -1.403041 47 1 0 7.234564 -0.252422 1.285433 48 1 0 5.227035 0.633183 -2.413321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429025 0.000000 3 F 8.732543 4.675546 0.000000 4 O 4.610884 4.267325 6.289843 0.000000 5 N 5.067330 3.584756 6.182869 2.934159 0.000000 6 N 2.560374 5.324346 8.704596 3.118260 4.785621 7 N 5.929260 4.713062 6.530908 2.781494 1.348967 8 N 7.147329 4.915291 6.331659 4.781019 2.188708 9 N 9.349954 12.820859 15.763667 9.517927 11.034124 10 C 3.857814 2.896539 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358260 2.388551 3.834090 12 C 3.665460 2.949879 6.381481 2.403528 1.446949 13 C 5.007366 2.370545 4.134372 2.416537 2.905295 14 C 3.915883 4.121001 6.385373 2.803176 5.017307 15 C 1.749067 4.142583 7.824176 3.020894 4.294382 16 C 5.218509 1.352190 3.587912 3.733132 3.451366 17 C 6.245472 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242588 9.959078 4.387959 5.630767 19 C 6.522257 2.333582 2.342320 4.862855 4.493588 20 C 7.387963 4.108671 2.352906 4.131669 4.659336 21 C 5.947328 3.760071 6.057393 4.198783 1.342230 22 C 1.712244 5.992495 10.132495 5.132856 5.850352 23 C 7.481952 3.589845 1.337420 4.990099 4.985761 24 C 3.978312 7.617130 11.115701 5.177406 6.576542 25 C 7.068706 5.329445 6.576864 4.018813 2.086508 26 C 4.705983 8.707109 12.419511 6.546068 7.708901 27 C 4.969022 8.038246 11.052607 4.886107 6.641615 28 C 6.079707 9.978883 13.521092 7.463403 8.720328 29 C 6.287104 9.399057 12.272163 6.053615 7.789312 30 C 6.764803 10.295590 13.459753 7.256812 8.761265 31 C 8.190138 11.684640 14.718291 8.480234 9.995506 32 H 2.772007 2.352181 6.055208 3.300943 4.102424 33 H 3.282716 3.886761 7.436452 2.583464 2.072629 34 H 3.387934 2.295876 6.353743 3.350894 2.058493 35 H 4.374437 4.970760 6.948073 2.510094 5.175726 36 H 4.787457 3.943185 5.453863 3.084155 5.164524 37 H 3.825925 4.633448 7.067798 3.834427 5.931539 38 H 5.200577 4.596393 6.395970 0.976267 2.442347 39 H 6.451721 4.489805 4.497199 2.318146 3.865737 40 H 6.925034 2.571051 2.606560 5.835774 5.191503 41 H 8.343608 5.192482 2.594902 4.753175 5.460646 42 H 5.848573 3.374618 6.074832 4.870512 2.131697 43 H 2.448293 6.801330 11.091042 6.176853 6.673030 44 H 8.005510 6.333121 7.070926 4.614869 3.127565 45 H 4.438825 8.683309 12.657644 7.046665 7.962895 46 H 4.892590 7.414994 10.127132 3.951843 5.979553 47 H 6.782687 10.838714 14.515738 8.504366 9.630520 48 H 7.110079 9.876009 12.391706 6.205773 8.090190 6 7 8 9 10 6 N 0.000000 7 N 5.072804 0.000000 8 N 6.940223 2.254099 0.000000 9 N 7.604354 10.639889 12.636756 0.000000 10 C 3.217740 2.972541 4.483149 10.352307 0.000000 11 C 2.491190 4.450863 5.924993 10.035685 1.560337 12 C 3.555379 2.423311 3.604869 10.380177 1.545644 13 C 4.660358 3.414762 4.374849 11.797663 1.533370 14 C 3.017785 5.374523 7.003099 10.081434 2.547822 15 C 1.296631 4.883452 6.480952 8.863269 2.551358 16 C 5.511303 4.288400 4.629053 12.897881 2.575567 17 C 5.487196 3.711993 4.708107 12.192219 2.545282 18 C 1.375665 5.969219 7.734301 6.862216 4.425935 19 C 6.841575 5.211311 5.172824 14.195853 3.864704 20 C 6.822384 4.735162 5.242010 13.547019 3.840310 21 C 6.031508 2.196793 1.321494 12.226840 3.589337 22 C 2.312736 6.456870 7.925812 7.773998 4.803508 23 C 7.385288 5.374209 5.438708 14.469245 4.330207 24 C 2.450212 6.675038 8.575221 5.392867 5.530122 25 C 6.382051 1.323146 1.351902 11.680801 4.115544 26 C 3.739035 7.857668 9.650195 4.830780 6.820963 27 C 2.823189 6.465206 8.545190 4.833850 5.580631 28 C 4.872161 8.708594 10.569445 3.508802 7.915596 29 C 4.207666 7.471166 9.567414 3.511695 6.871267 30 C 5.065346 8.540684 10.536422 2.591367 7.943106 31 C 6.460390 9.668750 11.670270 1.162167 9.259463 32 H 3.327431 4.964962 6.078408 10.930333 2.143536 33 H 2.933256 2.723846 4.167110 9.396811 2.156988 34 H 4.027900 3.299636 3.917584 11.056617 2.192822 35 H 2.780317 5.274877 7.146446 9.288870 2.819907 36 H 4.054357 5.497430 6.953276 11.040912 2.762344 37 H 3.255329 6.380588 7.964584 10.132123 3.498197 38 H 3.765678 1.930767 4.058495 9.666377 1.931964 39 H 5.256044 3.571037 4.960648 11.487494 2.702495 40 H 7.574482 6.041672 5.717762 15.035868 4.728089 41 H 7.565544 5.319021 5.838996 13.959543 4.710706 42 H 6.380460 3.225883 2.149958 12.836781 3.995455 43 H 3.356149 7.313542 8.666737 7.746665 5.822784 44 H 7.088933 2.102278 2.147719 11.841860 4.951010 45 H 4.102513 8.277223 9.913737 5.632717 7.117901 46 H 2.438704 5.715709 7.875889 5.656007 4.791439 47 H 5.840026 9.661663 11.448248 3.487802 8.898012 48 H 4.837742 7.602660 9.758297 3.493153 7.195283 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074130 0.000000 15 C 1.504035 2.895964 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839251 4.483236 17 C 3.559971 3.641991 1.396117 3.617953 4.908801 18 C 3.670325 4.422052 5.896727 4.272904 2.218035 19 C 4.437994 4.399613 2.449868 4.856642 5.819669 20 C 4.734101 4.806556 2.440365 4.676205 6.160446 21 C 4.890738 2.532265 3.596648 6.104871 5.421445 22 C 3.911260 4.560583 6.181611 4.754336 2.436683 23 C 5.066585 5.087674 2.796963 5.185878 6.520402 24 C 4.932974 5.536307 7.029430 5.321533 3.579920 25 C 5.633358 3.472238 4.210594 6.555708 6.139633 26 C 6.163796 6.680077 8.326394 6.593960 4.726975 27 C 5.207236 5.773473 7.034715 5.363763 4.112838 28 C 7.352836 7.802226 9.426207 7.666522 5.972774 29 C 6.568496 7.038869 8.302589 6.633428 5.497893 30 C 7.532608 7.964480 9.421633 7.689360 6.300909 31 C 8.906688 9.284965 10.719488 8.994726 7.711610 32 H 1.094934 2.821455 2.624950 2.153531 2.108754 33 H 2.799010 1.093227 3.462237 4.138173 2.571658 34 H 2.758718 1.090160 2.832790 4.230012 3.102877 35 H 2.161141 4.167662 3.546119 1.090867 2.735199 36 H 2.170873 4.236717 2.702655 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769075 3.739955 39 H 3.742951 3.874245 2.127765 3.615118 4.931721 40 H 5.151446 5.082649 3.426008 5.639111 6.461144 41 H 5.616614 5.716586 3.426120 5.377867 7.018626 42 H 5.077131 2.872910 3.899635 6.379132 5.602051 43 H 4.946339 5.438191 7.182979 5.796188 3.496994 44 H 6.482404 4.455074 5.010486 7.271747 6.979129 45 H 6.352351 6.865284 8.598274 6.900666 4.858527 46 H 4.548557 5.164747 6.182662 4.602084 3.699439 47 H 8.294704 8.709962 10.413197 8.642019 6.871814 48 H 7.030915 7.466388 8.549203 6.963459 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630003 6.807179 0.000000 19 C 1.384363 2.782145 7.988790 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714424 4.289735 6.801745 4.473747 4.969030 22 C 6.646063 7.284091 1.372708 7.997422 8.548294 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901088 7.784276 1.469617 9.252404 9.152958 25 C 4.857974 4.332346 7.233972 5.526186 5.056874 26 C 9.115669 9.143700 2.510216 10.480817 10.508667 27 C 8.093065 7.557328 2.478433 9.395454 8.929852 28 C 10.307750 10.134309 3.778591 11.665634 11.512531 29 C 9.412024 8.723532 3.757901 10.697280 10.085675 30 C 10.446916 9.952363 4.270877 11.770313 11.326912 31 C 11.791061 11.168579 5.700055 13.099981 12.533397 32 H 2.737663 3.837113 4.307424 3.962273 4.801893 33 H 4.133946 4.488784 3.596646 5.466075 5.744832 34 H 2.891817 4.132062 4.747549 4.171618 5.127128 35 H 4.570473 3.837345 4.077920 5.591392 4.993588 36 H 3.384771 2.985130 5.338999 4.164538 3.833080 37 H 4.554602 4.616771 4.296723 5.514036 5.563905 38 H 4.020755 2.915576 4.908679 5.078327 4.234398 39 H 3.349589 1.084259 6.596228 3.866306 2.150506 40 H 2.152655 3.865446 8.640541 1.083350 3.409542 41 H 3.840761 2.165719 8.911889 3.398744 1.084071 42 H 3.636440 4.776063 7.073101 4.322414 5.333928 43 H 7.563846 8.323451 2.218187 8.904282 9.574159 44 H 5.746584 4.884023 7.942166 6.309433 5.514154 45 H 9.242910 9.538830 2.743590 10.610030 10.877456 46 H 7.324391 6.592440 2.662020 8.582374 7.954139 47 H 11.242286 11.166725 4.655877 12.608754 12.543521 48 H 9.749148 8.803113 4.626057 10.979844 10.132387 21 22 23 24 25 21 C 0.000000 22 C 6.856617 0.000000 23 C 5.027911 8.836933 0.000000 24 C 7.787401 2.539048 9.789187 0.000000 25 C 2.085868 7.650964 5.590517 7.917885 0.000000 26 C 8.848100 3.031420 11.092074 1.401956 9.051536 27 C 7.923622 3.772246 9.741358 1.401714 7.697003 28 C 9.877328 4.413750 12.193213 2.423510 9.866029 29 C 9.055645 4.954799 10.973652 2.423491 8.635118 30 C 9.976527 5.219106 12.145577 2.801503 9.681256 31 C 11.199296 6.624802 13.414719 4.230702 10.752643 32 H 4.928901 4.214641 4.827461 5.685282 6.023752 33 H 3.209969 3.808735 6.128323 4.610671 3.867730 34 H 2.647307 4.569328 5.117018 6.005606 4.132810 35 H 6.379163 4.855174 5.742096 4.875787 6.502388 36 H 6.126882 5.779573 4.328570 6.383517 6.555509 37 H 6.988794 4.638181 5.938278 5.353295 7.576502 38 H 3.680183 5.649360 5.132898 5.589724 3.148863 39 H 4.686696 7.264706 3.374555 7.403910 4.290617 40 H 4.977125 8.498064 2.161358 9.968088 6.266645 41 H 5.762185 9.422129 2.143135 9.827701 5.533406 42 H 1.081279 6.921038 5.115352 8.175742 3.145668 43 H 7.592582 1.080552 9.807617 2.948251 8.455357 44 H 3.131122 8.473478 6.180153 8.485017 1.081269 45 H 9.019538 2.736431 11.338947 2.163181 9.450078 46 H 7.300078 4.031004 8.831034 2.144392 6.966511 47 H 10.741953 5.077026 13.186274 3.407542 10.790482 48 H 9.367801 5.896309 11.124335 3.407547 8.717590 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131720 8.072742 7.510002 8.386003 33 H 5.703821 4.896852 6.796905 6.133185 6.987137 34 H 7.040964 6.451389 8.255432 7.757304 8.577435 35 H 6.207854 4.664892 7.145784 5.849087 6.997471 36 H 7.674458 6.347001 8.729948 7.584149 8.696134 37 H 6.505768 5.547751 7.602103 6.796665 7.734567 38 H 6.919734 5.225762 7.767025 6.298220 7.501585 39 H 8.792642 6.997606 9.675237 8.071270 9.359612 40 H 11.137688 10.219854 12.371584 11.549124 12.566164 41 H 11.208170 9.474959 12.139389 10.552936 11.846581 42 H 9.168356 8.474628 10.279023 9.663528 10.509765 43 H 2.925932 4.318183 4.261151 5.319274 5.301287 44 H 9.617389 8.113480 10.319568 8.928754 10.008054 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302521 3.269919 0.000000 34 H 9.937622 2.607887 1.781051 0.000000 35 H 8.238941 3.058901 4.231627 4.727257 0.000000 36 H 9.973947 2.502294 4.707788 4.531773 1.776983 37 H 9.043419 2.480501 4.849414 4.872997 1.774873 38 H 8.666320 4.031617 2.575998 3.457050 3.462729 39 H 10.507100 4.290946 4.522607 4.588535 3.514732 40 H 13.922608 4.492901 6.144048 4.650469 6.467534 41 H 12.990130 5.778977 6.599614 6.129391 5.550851 42 H 11.779461 4.885480 3.598458 2.547987 6.810832 43 H 6.636512 5.149126 4.649644 5.350339 5.912327 44 H 10.981508 6.956382 4.760066 5.184858 7.099872 45 H 4.581505 6.841119 5.911984 7.062821 6.674329 46 H 4.600254 5.557911 4.405722 5.942697 3.805784 47 H 2.671529 8.953386 7.688225 9.097364 8.165963 48 H 2.673887 8.037977 6.623064 8.282074 6.066571 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969679 4.804739 0.000000 39 H 3.118176 4.670084 2.432359 0.000000 40 H 4.977635 6.169027 6.054522 4.949560 0.000000 41 H 4.493118 6.262726 4.787556 2.503785 4.296846 42 H 6.390139 7.160928 4.508420 5.347937 4.604126 43 H 6.817051 5.601258 6.642724 8.325662 9.336508 44 H 7.238827 8.323603 3.674287 4.678565 7.084050 45 H 7.987601 6.718164 7.449229 9.299772 11.177815 46 H 5.511986 4.933227 4.312664 5.976709 9.459300 47 H 9.717383 8.516755 8.798565 10.733984 13.276862 48 H 7.828208 7.209802 6.383665 8.044730 11.889722 41 42 43 44 45 41 H 0.000000 42 H 6.216111 0.000000 43 H 10.467252 7.585166 0.000000 44 H 5.802066 4.162224 9.279741 0.000000 45 H 11.648120 9.216773 2.267008 10.098639 0.000000 46 H 8.453408 7.915355 4.784090 7.358545 4.293678 47 H 13.191750 11.096627 4.714174 11.250870 2.456485 48 H 10.495469 10.065966 6.340639 8.890940 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757731 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1737174852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 3311. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1634 1441. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 3311. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 3495 3070. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000179 -0.000000916 -0.000000826 2 9 0.000000056 -0.000000843 -0.000000442 3 9 -0.000000006 0.000000124 -0.000000252 4 8 -0.000000118 0.000000479 0.000000113 5 7 -0.000000101 -0.000000257 0.000000723 6 7 0.000000093 0.000000056 -0.000000421 7 7 -0.000000329 -0.000000115 0.000001210 8 7 -0.000000390 -0.000000300 0.000001537 9 7 -0.000000042 0.000001166 0.000000255 10 6 0.000000021 -0.000000104 0.000000048 11 6 0.000000021 -0.000000033 -0.000000501 12 6 -0.000000096 -0.000000349 0.000000442 13 6 -0.000000072 -0.000000028 -0.000000169 14 6 0.000000143 0.000000236 -0.000000929 15 6 -0.000000110 -0.000000490 -0.000000366 16 6 0.000000054 -0.000000473 -0.000000135 17 6 0.000000068 0.000000464 0.000000096 18 6 0.000000200 -0.000000298 -0.000000225 19 6 0.000000182 -0.000000366 -0.000000222 20 6 -0.000000053 0.000000513 -0.000000066 21 6 0.000000109 -0.000001008 0.000001209 22 6 0.000000176 -0.000000767 -0.000000492 23 6 0.000000023 0.000000100 -0.000000246 24 6 0.000000102 0.000000058 -0.000000217 25 6 -0.000000001 -0.000000092 0.000001430 26 6 -0.000000025 -0.000000222 -0.000000322 27 6 -0.000000013 0.000000550 0.000000001 28 6 -0.000000025 0.000000068 0.000000018 29 6 -0.000000119 0.000000812 0.000000003 30 6 -0.000000069 0.000000610 0.000000012 31 6 -0.000000026 0.000000900 0.000000146 32 1 0.000000156 -0.000000443 -0.000000752 33 1 -0.000000119 -0.000000456 0.000000438 34 1 0.000000031 -0.000000853 0.000000172 35 1 0.000000103 0.000000650 -0.000000773 36 1 0.000000136 0.000000427 -0.000000945 37 1 0.000000182 0.000000216 -0.000001285 38 1 -0.000000040 0.000000431 0.000000488 39 1 -0.000000039 0.000000780 0.000000100 40 1 0.000000074 -0.000000720 -0.000000414 41 1 -0.000000051 0.000000887 -0.000000033 42 1 -0.000000128 -0.000001037 0.000000977 43 1 0.000000086 -0.000001017 -0.000000590 44 1 -0.000000305 0.000000323 0.000001751 45 1 0.000000095 -0.000000546 -0.000000457 46 1 -0.000000021 0.000000696 -0.000000074 47 1 0.000000068 -0.000000042 -0.000000182 48 1 -0.000000060 0.000001232 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001751 RMS 0.000000512 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 0.000000050 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -5.00D-11 DEPred=-9.12D-12 R= 5.49D+00 Trust test= 5.49D+00 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-3.52495820D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390891D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 -0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 -0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 -0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93100 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 -0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 -0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 -0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 -0.00000 0.00000 -0.00000 -0.00000 2.12735 A63 2.12710 -0.00000 0.00000 0.00000 0.00000 2.12710 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 -0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 -0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.09996 -0.00000 0.00000 0.00000 0.00000 2.09996 A71 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A72 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 -0.00000 0.00000 -0.00000 -0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 -0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12695 D3 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D5 -2.79238 0.00000 0.00000 0.00000 0.00000 -2.79238 D6 -0.71241 -0.00000 0.00000 0.00000 0.00000 -0.71241 D7 1.41114 0.00000 0.00000 0.00000 0.00000 1.41114 D8 3.10117 0.00000 0.00000 0.00001 0.00001 3.10118 D9 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D10 -0.99656 0.00000 0.00000 0.00001 0.00001 -0.99655 D11 1.08634 0.00000 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D103 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D116 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.098899D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740236 -1.726753 2.571926 2 9 0 -3.562979 -1.071721 1.753735 3 9 0 -7.004199 -1.083811 -1.411480 4 8 0 -0.860879 0.258414 -1.269419 5 7 0 -2.103426 2.031828 0.710574 6 7 0 1.541890 -1.033038 0.241342 7 7 0 -1.798950 2.729488 -0.403104 8 7 0 -3.482853 3.731129 0.711414 9 7 0 8.620896 0.986258 -1.665572 10 6 0 -1.547673 -0.221138 -0.144945 11 6 0 -0.889172 -1.576776 0.259126 12 6 0 -1.407265 0.798712 1.007968 13 6 0 -3.027268 -0.455960 -0.471874 14 6 0 -0.801489 -2.524483 -0.938173 15 6 0 0.471837 -1.400779 0.874593 16 6 0 -3.961823 -0.867176 0.477999 17 6 0 -3.505993 -0.269883 -1.770080 18 6 0 2.641008 -0.979590 1.066896 19 6 0 -5.299327 -1.084655 0.194718 20 6 0 -4.839772 -0.476106 -2.105828 21 6 0 -3.110383 2.639885 1.357015 22 6 0 2.392175 -1.322898 2.372480 23 6 0 -5.716763 -0.880287 -1.111846 24 6 0 3.933569 -0.568409 0.501220 25 6 0 -2.655832 3.736679 -0.357999 26 6 0 5.117444 -0.612705 1.250860 27 6 0 3.990420 -0.117237 -0.824681 28 6 0 6.322795 -0.213567 0.698925 29 6 0 5.191537 0.283516 -1.386914 30 6 0 6.367413 0.238956 -0.627047 31 6 0 7.609972 0.651046 -1.200494 32 1 0 -1.538717 -2.019653 1.021250 33 1 0 -0.345880 1.022457 1.144149 34 1 0 -1.815358 0.405584 1.939289 35 1 0 -0.137771 -2.107005 -1.696580 36 1 0 -1.789405 -2.680588 -1.379125 37 1 0 -0.406973 -3.493567 -0.621800 38 1 0 -1.036870 1.216786 -1.329825 39 1 0 -2.794849 0.038097 -2.528394 40 1 0 -5.988627 -1.401934 0.967924 41 1 0 -5.200528 -0.328860 -3.117452 42 1 0 -3.527648 2.261452 2.279968 43 1 0 3.074633 -1.355170 3.209619 44 1 0 -2.674797 4.499362 -1.124222 45 1 0 5.104015 -0.969955 2.275528 46 1 0 3.073659 -0.085960 -1.403041 47 1 0 7.234544 -0.252374 1.285458 48 1 0 5.227024 0.633205 -2.413308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429013 0.000000 3 F 8.732535 4.675545 0.000000 4 O 4.610899 4.267325 6.289843 0.000000 5 N 5.067345 3.584759 6.182870 2.934160 0.000000 6 N 2.560373 5.324333 8.704599 3.118261 4.785595 7 N 5.929279 4.713060 6.530902 2.781490 1.348967 8 N 7.147339 4.915305 6.331683 4.781025 2.188708 9 N 9.349954 12.820833 15.763671 9.517918 11.034055 10 C 3.857822 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104542 6.358262 2.388551 3.834090 12 C 3.665474 2.949880 6.381480 2.403529 1.446949 13 C 5.007366 2.370545 4.134372 2.416537 2.905298 14 C 3.915875 4.121008 6.385387 2.803171 5.017308 15 C 1.749067 4.142573 7.824175 3.020901 4.294377 16 C 5.218502 1.352190 3.587912 3.733132 3.451370 17 C 6.245474 3.614341 3.609503 2.743426 3.663156 18 C 2.536987 6.242571 9.959077 4.387965 5.630743 19 C 6.522248 2.333582 2.342320 4.862854 4.493590 20 C 7.387962 4.108671 2.352906 4.131668 4.659338 21 C 5.947336 3.760087 6.057415 4.198789 1.342230 22 C 1.712244 5.992478 10.132490 5.132868 5.850346 23 C 7.481946 3.589845 1.337420 4.990098 4.985763 24 C 3.978311 7.617109 11.115702 5.177406 6.576502 25 C 7.068722 5.329451 6.576871 4.018814 2.086508 26 C 4.705983 8.707085 12.419509 6.546068 7.708854 27 C 4.969022 8.038228 11.052612 4.886104 6.641570 28 C 6.079707 9.978857 13.521091 7.463399 8.720272 29 C 6.287104 9.399037 12.272170 6.053609 7.789258 30 C 6.764803 10.295566 13.459756 7.256805 8.761206 31 C 8.190138 11.684615 14.718295 8.480226 9.995441 32 H 2.772004 2.352179 6.055202 3.300942 4.102428 33 H 3.282735 3.886760 7.436451 2.583466 2.072628 34 H 3.387942 2.295875 6.353740 3.350895 2.058493 35 H 4.374429 4.970767 6.948095 2.510091 5.175724 36 H 4.787451 3.943200 5.453881 3.084142 5.164525 37 H 3.825912 4.633451 7.067808 3.834424 5.931540 38 H 5.200595 4.596394 6.395970 0.976267 2.442348 39 H 6.451727 4.489804 4.497199 2.318145 3.865739 40 H 6.925021 2.571052 2.606559 5.835774 5.191506 41 H 8.343608 5.192482 2.594902 4.753175 5.460647 42 H 5.848577 3.374643 6.074864 4.870520 2.131697 43 H 2.448293 6.801311 11.091034 6.176867 6.673027 44 H 8.005527 6.333125 7.070930 4.614869 3.127565 45 H 4.438825 8.683283 12.657639 7.046666 7.962851 46 H 4.892590 7.414980 10.127141 3.951840 5.979516 47 H 6.782687 10.838687 14.515735 8.504363 9.630461 48 H 7.110080 9.875990 12.391716 6.205765 8.090135 6 7 8 9 10 6 N 0.000000 7 N 5.072783 0.000000 8 N 6.940195 2.254099 0.000000 9 N 7.604354 10.639825 12.636657 0.000000 10 C 3.217732 2.972537 4.483156 10.352290 0.000000 11 C 2.491191 4.450860 5.924998 10.035686 1.560337 12 C 3.555354 2.423311 3.604869 10.380125 1.545644 13 C 4.660354 3.414758 4.374865 11.797654 1.533371 14 C 3.017796 5.374517 7.003109 10.081456 2.547822 15 C 1.296632 4.883450 6.480948 8.863269 2.551359 16 C 5.511296 4.288397 4.629072 12.897866 2.575567 17 C 5.487199 3.711986 4.708126 12.192221 2.545282 18 C 1.375665 5.969203 7.734269 6.862216 4.425930 19 C 6.841571 5.211306 5.172846 14.195843 3.864704 20 C 6.822389 4.735155 5.242033 13.547026 3.840311 21 C 6.031479 2.196793 1.321494 12.226750 3.589345 22 C 2.312736 6.456874 7.925798 7.773998 4.803509 23 C 7.385290 5.374202 5.438731 14.469246 4.330207 24 C 2.450213 6.675006 8.575169 5.392867 5.530112 25 C 6.382028 1.323146 1.351902 11.680717 4.115546 26 C 3.739036 7.857630 9.650129 4.830780 6.820951 27 C 2.823189 6.465167 8.545134 4.833850 5.580619 28 C 4.872162 8.708547 10.569367 3.508803 7.915582 29 C 4.207666 7.471116 9.567343 3.511695 6.871252 30 C 5.065346 8.540631 10.536341 2.591367 7.943091 31 C 6.460390 9.668690 11.670178 1.162168 9.259446 32 H 3.327432 4.964961 6.078417 10.930336 2.143536 33 H 2.933223 2.723850 4.167105 9.396750 2.156988 34 H 4.027874 3.299636 3.917584 11.056564 2.192821 35 H 2.780326 5.274870 7.146454 9.288891 2.819909 36 H 4.054364 5.497420 6.953290 11.040932 2.762342 37 H 3.255347 6.380583 7.964592 10.132163 3.498196 38 H 3.765671 1.930763 4.058499 9.666349 1.931964 39 H 5.256051 3.571030 4.960665 11.487502 2.702495 40 H 7.574476 6.041668 5.717783 15.035854 4.728089 41 H 7.565552 5.319014 5.839019 13.959558 4.710706 42 H 6.380429 3.225883 2.149958 12.836686 3.995467 43 H 3.356148 7.313550 8.666723 7.746664 5.822786 44 H 7.088911 2.102278 2.147719 11.841775 4.951011 45 H 4.102514 8.277190 9.913675 5.632716 7.117891 46 H 2.438702 5.715675 7.875845 5.656007 4.791428 47 H 5.840028 9.661613 11.448163 3.487802 8.897998 48 H 4.837742 7.602607 9.758226 3.493153 7.195269 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898467 3.074136 0.000000 15 C 1.504035 2.895958 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839261 4.483231 17 C 3.559972 3.641991 1.396117 3.617960 4.908804 18 C 3.670326 4.422029 5.896724 4.272912 2.218035 19 C 4.437995 4.399612 2.449868 4.856654 5.819665 20 C 4.734102 4.806556 2.440365 4.676216 6.160448 21 C 4.890744 2.532265 3.596665 6.104881 5.421439 22 C 3.911260 4.560577 6.181609 4.754336 2.436683 23 C 5.066587 5.087673 2.796963 5.185891 6.520401 24 C 4.932975 5.536273 7.029424 5.321546 3.579921 25 C 5.633359 3.472238 4.210600 6.555710 6.139631 26 C 6.163798 6.680039 8.326386 6.593977 4.726976 27 C 5.207236 5.773436 7.034710 5.363777 4.112838 28 C 7.352838 7.802182 9.426198 7.666541 5.972775 29 C 6.568497 7.038826 8.302582 6.633444 5.497893 30 C 7.532609 7.964434 9.421625 7.689379 6.300910 31 C 8.906690 9.284916 10.719478 8.994747 7.711610 32 H 1.094934 2.821459 2.624945 2.153531 2.108753 33 H 2.799007 1.093227 3.462237 4.138167 2.571652 34 H 2.758717 1.090160 2.832788 4.230013 3.102867 35 H 2.161141 4.167658 3.546131 1.090867 2.735198 36 H 2.170873 4.236717 2.702661 1.093063 3.439532 37 H 2.163939 4.698976 4.014409 1.093096 2.718688 38 H 3.217230 2.403592 2.737854 3.769070 3.739960 39 H 3.742951 3.874245 2.127765 3.615121 4.931726 40 H 5.151447 5.082649 3.426008 5.639124 6.461138 41 H 5.616615 5.716585 3.426120 5.377877 7.018630 42 H 5.077140 2.872911 3.899659 6.379149 5.602043 43 H 4.946338 5.438188 7.182977 5.796187 3.496994 44 H 6.482404 4.455074 5.010490 7.271746 6.979128 45 H 6.352354 6.865250 8.598266 6.900682 4.858528 46 H 4.548556 5.164716 6.182660 4.602094 3.699438 47 H 8.294707 8.709917 10.413186 8.642039 6.871816 48 H 7.030916 7.466345 8.549198 6.963475 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629993 6.807183 0.000000 19 C 1.384363 2.782145 7.988782 0.000000 20 C 2.756790 1.390762 8.141359 2.423641 0.000000 21 C 3.714444 4.289753 6.801711 4.473769 4.969051 22 C 6.646053 7.284094 1.372708 7.997412 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901077 7.784280 1.469617 9.252395 9.152963 25 C 4.857981 4.332353 7.233950 5.526194 5.056881 26 C 9.115655 9.143701 2.510216 10.480805 10.508670 27 C 8.093056 7.557334 2.478433 9.395449 8.929861 28 C 10.307734 10.134310 3.778591 11.665622 11.512535 29 C 9.412013 8.723537 3.757901 10.697274 10.085684 30 C 10.446902 9.952366 4.270877 11.770304 11.326919 31 C 11.791046 11.168582 5.700055 13.099972 12.533404 32 H 2.737658 3.837107 4.307425 3.962268 4.801887 33 H 4.133946 4.488785 3.596618 5.466075 5.744832 34 H 2.891815 4.132060 4.747523 4.171615 5.127126 35 H 4.570486 3.837360 4.077925 5.591409 4.993608 36 H 3.384786 2.985133 5.339005 4.164557 3.833090 37 H 4.554607 4.616775 4.296738 5.514044 5.563912 38 H 4.020756 2.915575 4.908678 5.078327 4.234398 39 H 3.349589 1.084259 6.596236 3.866306 2.150506 40 H 2.152655 3.865446 8.640530 1.083350 3.409542 41 H 3.840761 2.165719 8.911897 3.398744 1.084071 42 H 3.636469 4.776087 7.073062 4.322446 5.333957 43 H 7.563835 8.323454 2.218187 8.904269 9.574159 44 H 5.746588 4.884027 7.942147 6.309438 5.514158 45 H 9.242894 9.538830 2.743591 10.610016 10.877457 46 H 7.324385 6.592448 2.662020 8.582372 7.954150 47 H 11.242269 11.166726 4.655877 12.608740 12.543523 48 H 9.749139 8.803119 4.626057 10.979841 10.132398 21 22 23 24 25 21 C 0.000000 22 C 6.856600 0.000000 23 C 5.027933 8.836928 0.000000 24 C 7.787348 2.539048 9.789186 0.000000 25 C 2.085868 7.650961 5.590524 7.917843 0.000000 26 C 8.848036 3.031419 11.092070 1.401956 9.051485 27 C 7.923568 3.772246 9.741361 1.401714 7.696956 28 C 9.877253 4.413749 12.193210 2.423510 9.865965 29 C 9.055578 4.954799 10.973655 2.423491 8.635056 30 C 9.976451 5.219106 12.145577 2.801503 9.681188 31 C 11.199211 6.624802 13.414720 4.230702 10.752565 32 H 4.928911 4.214640 4.827455 5.685283 6.023755 33 H 3.209963 3.808730 6.128322 4.610629 3.867729 34 H 2.647307 4.569315 5.117016 6.005570 4.132810 35 H 6.379171 4.855172 5.742116 4.875799 6.502389 36 H 6.126898 5.779574 4.328587 6.383528 6.555510 37 H 6.988803 4.638183 5.938286 5.353320 7.576504 38 H 3.680187 5.649372 5.132898 5.589715 3.148864 39 H 4.686711 7.264715 3.374555 7.403919 4.290623 40 H 4.977146 8.498050 2.161357 9.968076 6.266652 41 H 5.762205 9.422133 2.143135 9.827711 5.533413 42 H 1.081279 6.921013 5.115384 8.175684 3.145668 43 H 7.592564 1.080552 9.807610 2.948251 8.455356 44 H 3.131122 8.473478 6.180157 8.484979 1.081269 45 H 9.019476 2.736430 11.338941 2.163181 9.450032 46 H 7.300035 4.031005 8.831040 2.144392 6.966473 47 H 10.741872 5.077025 13.186270 3.407542 10.790414 48 H 9.367735 5.896310 11.124340 3.407547 8.717526 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807106 6.131720 8.072745 7.510003 8.386005 33 H 5.703775 4.896804 6.796853 6.133132 6.987082 34 H 7.040923 6.451351 8.255385 7.757261 8.577388 35 H 6.207868 4.664906 7.145801 5.849103 6.997489 36 H 7.674473 6.347012 8.729965 7.584163 8.696151 37 H 6.505798 5.547777 7.602138 6.796695 7.734602 38 H 6.919722 5.225747 7.767007 6.298198 7.501563 39 H 8.792649 6.997617 9.675244 8.071280 9.359621 40 H 11.137672 10.219846 12.371568 11.549115 12.566151 41 H 11.208178 9.474973 12.139399 10.552951 11.846594 42 H 9.168285 8.474571 10.278941 9.663459 10.509683 43 H 2.925930 4.318185 4.261150 5.319275 5.301287 44 H 9.617341 8.113435 10.319507 8.928694 10.007986 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302462 3.269922 0.000000 34 H 9.937571 2.607892 1.781051 0.000000 35 H 8.238960 3.058901 4.231616 4.727255 0.000000 36 H 9.973965 2.502295 4.707783 4.531777 1.776983 37 H 9.043457 2.480499 4.849410 4.872997 1.774874 38 H 8.666294 4.031617 2.576001 3.457050 3.462726 39 H 10.507108 4.290940 4.522608 4.588533 3.514745 40 H 13.922595 4.492897 6.144047 4.650467 6.467551 41 H 12.990144 5.778970 6.599614 6.129389 5.550872 42 H 11.779371 4.885496 3.598449 2.547988 6.810844 43 H 6.636512 5.149125 4.649643 5.350328 5.912324 44 H 10.981430 6.956384 4.760066 5.184858 7.099871 45 H 4.581505 6.841123 5.911944 7.062782 6.674342 46 H 4.600254 5.557910 4.405680 5.942665 3.805794 47 H 2.671529 8.953390 7.688173 9.097315 8.165981 48 H 2.673887 8.037978 6.623011 8.282032 6.066587 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969668 4.804737 0.000000 39 H 3.118170 4.670085 2.432358 0.000000 40 H 4.977656 6.169036 6.054523 4.949560 0.000000 41 H 4.493124 6.262733 4.787555 2.503785 4.296846 42 H 6.390165 7.160943 4.508426 5.347957 4.604158 43 H 6.817050 5.601258 6.642738 8.325671 9.336491 44 H 7.238824 8.323603 3.674287 4.678568 7.084055 45 H 7.987615 6.718193 7.449220 9.299779 11.177797 46 H 5.511992 4.933247 4.312650 5.976721 9.459296 47 H 9.717402 8.516792 8.798547 10.733991 13.276843 48 H 7.828221 7.209832 6.383641 8.044740 11.889716 41 42 43 44 45 41 H 0.000000 42 H 6.216139 0.000000 43 H 10.467255 7.585138 0.000000 44 H 5.802069 4.162224 9.279745 0.000000 45 H 11.648126 9.216703 2.267004 10.098596 0.000000 46 H 8.453424 7.915311 4.784091 7.358509 4.293678 47 H 13.191759 11.096538 4.714172 11.250804 2.456485 48 H 10.495487 10.065898 6.340641 8.890876 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1743426053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1631 1436. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1448 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000105 -0.000000969 -0.000000410 2 9 0.000000118 -0.000000921 -0.000000181 3 9 0.000000060 0.000000124 -0.000000276 4 8 0.000000034 0.000000402 0.000000207 5 7 -0.000000120 -0.000000521 0.000000948 6 7 0.000000021 -0.000000062 -0.000000346 7 7 -0.000000058 0.000000179 0.000001120 8 7 -0.000000105 -0.000000608 0.000001534 9 7 -0.000000170 0.000001088 0.000000305 10 6 -0.000000052 0.000000039 -0.000000076 11 6 0.000000150 -0.000000274 -0.000000601 12 6 0.000000021 -0.000000575 0.000000301 13 6 0.000000074 0.000000009 0.000000014 14 6 0.000000106 0.000000387 -0.000000890 15 6 0.000000271 -0.000000129 -0.000000653 16 6 0.000000076 -0.000000332 -0.000000398 17 6 -0.000000076 0.000000466 -0.000000057 18 6 -0.000000023 -0.000000220 -0.000000525 19 6 -0.000000062 -0.000000411 -0.000000363 20 6 0.000000043 0.000000526 -0.000000076 21 6 -0.000000310 -0.000000486 0.000000957 22 6 0.000000019 -0.000000765 -0.000000528 23 6 0.000000036 0.000000056 -0.000000107 24 6 -0.000000027 0.000000019 -0.000000284 25 6 -0.000000402 0.000000040 0.000001493 26 6 0.000000073 -0.000000138 -0.000000268 27 6 -0.000000002 0.000000518 -0.000000084 28 6 0.000000071 0.000000107 -0.000000232 29 6 -0.000000056 0.000000843 0.000000069 30 6 -0.000000094 0.000000572 0.000000094 31 6 0.000000067 0.000000952 0.000000104 32 1 0.000000118 -0.000000524 -0.000000663 33 1 0.000000010 -0.000000475 0.000000430 34 1 -0.000000010 -0.000000832 0.000000248 35 1 0.000000077 0.000000613 -0.000000753 36 1 0.000000128 0.000000405 -0.000000963 37 1 0.000000200 0.000000194 -0.000001290 38 1 -0.000000150 0.000000432 0.000000550 39 1 -0.000000067 0.000000813 0.000000090 40 1 0.000000114 -0.000000723 -0.000000388 41 1 -0.000000032 0.000000875 0.000000013 42 1 -0.000000068 -0.000001110 0.000000924 43 1 0.000000159 -0.000001079 -0.000000469 44 1 -0.000000281 0.000000238 0.000001835 45 1 0.000000095 -0.000000596 -0.000000363 46 1 -0.000000016 0.000000729 -0.000000025 47 1 0.000000015 -0.000000092 -0.000000180 48 1 -0.000000078 0.000001218 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001835 RMS 0.000000512 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 0.000000048 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= 3.82D-11 DEPred=-1.10D-11 R=-3.48D+00 Trust test=-3.48D+00 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-4.00966000D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 -0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.386793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726695 2.571944 2 9 0 -3.562991 -1.071732 1.753726 3 9 0 -7.004177 -1.083843 -1.411526 4 8 0 -0.860873 0.258448 -1.269392 5 7 0 -2.103462 2.031835 0.710598 6 7 0 1.541899 -1.033023 0.241348 7 7 0 -1.798976 2.729511 -0.403066 8 7 0 -3.482926 3.731106 0.711422 9 7 0 8.620921 0.986171 -1.665613 10 6 0 -1.547674 -0.221119 -0.144929 11 6 0 -0.889164 -1.576754 0.259139 12 6 0 -1.407288 0.798725 1.007991 13 6 0 -3.027263 -0.455953 -0.471874 14 6 0 -0.801475 -2.524457 -0.938162 15 6 0 0.471844 -1.400747 0.874606 16 6 0 -3.961824 -0.867184 0.477987 17 6 0 -3.505977 -0.269873 -1.770084 18 6 0 2.641017 -0.979568 1.066900 19 6 0 -5.299322 -1.084677 0.194691 20 6 0 -4.839750 -0.476109 -2.105847 21 6 0 -3.110448 2.639864 1.357021 22 6 0 2.392182 -1.322852 2.372490 23 6 0 -5.716747 -0.880307 -1.111876 24 6 0 3.933581 -0.568408 0.501216 25 6 0 -2.655882 3.736682 -0.357973 26 6 0 5.117459 -0.612717 1.250849 27 6 0 3.990432 -0.117245 -0.824688 28 6 0 6.322814 -0.213601 0.698905 29 6 0 5.191552 0.283486 -1.386930 30 6 0 6.367431 0.238913 -0.627069 31 6 0 7.609994 0.650978 -1.200526 32 1 0 -1.538705 -2.019636 1.021262 33 1 0 -0.345907 1.022483 1.144183 34 1 0 -1.815384 0.405589 1.939307 35 1 0 -0.137764 -2.106970 -1.696570 36 1 0 -1.789390 -2.680572 -1.379111 37 1 0 -0.406947 -3.493537 -0.621792 38 1 0 -1.036873 1.216818 -1.329794 39 1 0 -2.794829 0.038119 -2.528389 40 1 0 -5.988626 -1.401968 0.967888 41 1 0 -5.200498 -0.328862 -3.117474 42 1 0 -3.527725 2.261412 2.279961 43 1 0 3.074641 -1.355114 3.209629 44 1 0 -2.674845 4.499372 -1.124189 45 1 0 5.104031 -0.969963 2.275519 46 1 0 3.073668 -0.085957 -1.403044 47 1 0 7.234566 -0.252421 1.285433 48 1 0 5.227039 0.633169 -2.413326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429025 0.000000 3 F 8.732543 4.675546 0.000000 4 O 4.610881 4.267325 6.289843 0.000000 5 N 5.067327 3.584755 6.182869 2.934159 0.000000 6 N 2.560374 5.324348 8.704596 3.118261 4.785625 7 N 5.929257 4.713061 6.530909 2.781494 1.348967 8 N 7.147326 4.915288 6.331655 4.781018 2.188708 9 N 9.349954 12.820864 15.763667 9.517930 11.034137 10 C 3.857812 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358260 2.388550 3.834090 12 C 3.665457 2.949879 6.381481 2.403527 1.446949 13 C 5.007365 2.370545 4.134373 2.416537 2.905294 14 C 3.915885 4.121000 6.385371 2.803177 5.017307 15 C 1.749068 4.142584 7.824176 3.020893 4.294383 16 C 5.218509 1.352190 3.587912 3.733132 3.451365 17 C 6.245471 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242591 9.959078 4.387959 5.630771 19 C 6.522258 2.333582 2.342320 4.862855 4.493587 20 C 7.387963 4.108671 2.352906 4.131669 4.659336 21 C 5.947325 3.760068 6.057390 4.198782 1.342230 22 C 1.712244 5.992497 10.132496 5.132854 5.850353 23 C 7.481952 3.589845 1.337420 4.990099 4.985761 24 C 3.978312 7.617132 11.115701 5.177406 6.576549 25 C 7.068702 5.329443 6.576862 4.018812 2.086508 26 C 4.705983 8.707112 12.419512 6.546068 7.708906 27 C 4.969022 8.038250 11.052607 4.886110 6.641626 28 C 6.079708 9.978886 13.521092 7.463403 8.720335 29 C 6.287104 9.399061 12.272164 6.053618 7.789324 30 C 6.764804 10.295594 13.459753 7.256814 8.761276 31 C 8.190138 11.684645 14.718292 8.480236 9.995518 32 H 2.772008 2.352181 6.055208 3.300943 4.102424 33 H 3.282712 3.886761 7.436452 2.583463 2.072629 34 H 3.387932 2.295876 6.353744 3.350894 2.058493 35 H 4.374439 4.970759 6.948070 2.510094 5.175726 36 H 4.787459 3.943183 5.453861 3.084157 5.164524 37 H 3.825928 4.633447 7.067797 3.834427 5.931539 38 H 5.200574 4.596393 6.395971 0.976267 2.442347 39 H 6.451720 4.489805 4.497198 2.318146 3.865737 40 H 6.925035 2.571051 2.606560 5.835774 5.191503 41 H 8.343608 5.192482 2.594902 4.753176 5.460645 42 H 5.848571 3.374613 6.074827 4.870510 2.131696 43 H 2.448293 6.801332 11.091043 6.176851 6.673030 44 H 8.005506 6.333120 7.070925 4.614869 3.127565 45 H 4.438825 8.683311 12.657645 7.046664 7.962897 46 H 4.892590 7.414998 10.127133 3.951847 5.979566 47 H 6.782687 10.838718 14.515738 8.504367 9.630526 48 H 7.110080 9.876013 12.391706 6.205778 8.090205 6 7 8 9 10 6 N 0.000000 7 N 5.072808 0.000000 8 N 6.940228 2.254099 0.000000 9 N 7.604354 10.639902 12.636775 0.000000 10 C 3.217742 2.972541 4.483148 10.352311 0.000000 11 C 2.491190 4.450864 5.924992 10.035684 1.560337 12 C 3.555383 2.423311 3.604869 10.380186 1.545644 13 C 4.660358 3.414762 4.374846 11.797666 1.533370 14 C 3.017784 5.374524 7.003097 10.081430 2.547822 15 C 1.296631 4.883452 6.480953 8.863269 2.551358 16 C 5.511304 4.288400 4.629049 12.897884 2.575567 17 C 5.487195 3.711993 4.708103 12.192220 2.545282 18 C 1.375665 5.969222 7.734306 6.862216 4.425936 19 C 6.841576 5.211311 5.172820 14.195855 3.864704 20 C 6.822384 4.735162 5.242006 13.547019 3.840310 21 C 6.031513 2.196793 1.321494 12.226857 3.589336 22 C 2.312736 6.456870 7.925814 7.773998 4.803507 23 C 7.385289 5.374209 5.438704 14.469246 4.330207 24 C 2.450212 6.675044 8.575231 5.392867 5.530124 25 C 6.382056 1.323146 1.351902 11.680818 4.115543 26 C 3.739035 7.857672 9.650202 4.830780 6.820964 27 C 2.823189 6.465217 8.545204 4.833850 5.580634 28 C 4.872161 8.708601 10.569456 3.508803 7.915598 29 C 4.207666 7.471178 9.567431 3.511695 6.871271 30 C 5.065346 8.540695 10.536437 2.591367 7.943109 31 C 6.460390 9.668762 11.670287 1.162167 9.259466 32 H 3.327431 4.964962 6.078407 10.930333 2.143536 33 H 2.933262 2.723846 4.167111 9.396822 2.156988 34 H 4.027904 3.299636 3.917584 11.056626 2.192822 35 H 2.780316 5.274877 7.146444 9.288866 2.819907 36 H 4.054355 5.497432 6.953273 11.040909 2.762344 37 H 3.255325 6.380589 7.964582 10.132114 3.498197 38 H 3.765679 1.930767 4.058494 9.666383 1.931964 39 H 5.256044 3.571037 4.960645 11.487494 2.702495 40 H 7.574483 6.041672 5.717758 15.035870 4.728089 41 H 7.565543 5.319022 5.838992 13.959542 4.710706 42 H 6.380465 3.225883 2.149958 12.836798 3.995453 43 H 3.356148 7.313540 8.666738 7.746665 5.822783 44 H 7.088937 2.102278 2.147719 11.841877 4.951010 45 H 4.102513 8.277224 9.913742 5.632717 7.117901 46 H 2.438704 5.715722 7.875904 5.656007 4.791443 47 H 5.840026 9.661668 11.448258 3.487802 8.898014 48 H 4.837742 7.602676 9.758317 3.493153 7.195288 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074129 0.000000 15 C 1.504035 2.895964 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839250 4.483237 17 C 3.559971 3.641992 1.396117 3.617952 4.908801 18 C 3.670325 4.422055 5.896728 4.272903 2.218035 19 C 4.437994 4.399613 2.449868 4.856640 5.819669 20 C 4.734100 4.806556 2.440365 4.676204 6.160445 21 C 4.890737 2.532265 3.596645 6.104869 5.421446 22 C 3.911260 4.560583 6.181611 4.754336 2.436683 23 C 5.066585 5.087674 2.796963 5.185876 6.520402 24 C 4.932974 5.536312 7.029431 5.321530 3.579920 25 C 5.633358 3.472238 4.210592 6.555708 6.139634 26 C 6.163796 6.680080 8.326395 6.593959 4.726975 27 C 5.207236 5.773482 7.034717 5.363759 4.112838 28 C 7.352836 7.802231 9.426208 7.666520 5.972774 29 C 6.568496 7.038878 8.302591 6.633423 5.497893 30 C 7.532608 7.964488 9.421635 7.689356 6.300909 31 C 8.906688 9.284974 10.719490 8.994722 7.711610 32 H 1.094934 2.821455 2.624951 2.153531 2.108754 33 H 2.799010 1.093227 3.462237 4.138173 2.571659 34 H 2.758718 1.090160 2.832790 4.230012 3.102878 35 H 2.161141 4.167662 3.546117 1.090867 2.735199 36 H 2.170873 4.236717 2.702655 1.093063 3.439531 37 H 2.163939 4.698978 4.014405 1.093096 2.718685 38 H 3.217230 2.403591 2.737854 3.769075 3.739954 39 H 3.742951 3.874245 2.127766 3.615118 4.931720 40 H 5.151446 5.082649 3.426008 5.639109 6.461144 41 H 5.616613 5.716586 3.426120 5.377866 7.018625 42 H 5.077129 2.872910 3.899631 6.379129 5.602052 43 H 4.946338 5.438191 7.182979 5.796189 3.496994 44 H 6.482404 4.455074 5.010485 7.271747 6.979130 45 H 6.352351 6.865286 8.598274 6.900666 4.858527 46 H 4.548556 5.164758 6.182664 4.602078 3.699439 47 H 8.294704 8.709967 10.413198 8.642017 6.871814 48 H 7.030915 7.466399 8.549206 6.963454 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630004 6.807179 0.000000 19 C 1.384363 2.782145 7.988791 0.000000 20 C 2.756790 1.390762 8.141355 2.423641 0.000000 21 C 3.714421 4.289731 6.801750 4.473744 4.969026 22 C 6.646064 7.284090 1.372708 7.997423 8.548293 23 C 2.368036 2.386078 8.637659 1.386769 1.385813 24 C 7.901090 7.784276 1.469617 9.252405 9.152957 25 C 4.857972 4.332344 7.233976 5.526185 5.056872 26 C 9.115671 9.143699 2.510216 10.480819 10.508667 27 C 8.093068 7.557329 2.478433 9.395456 8.929852 28 C 10.307752 10.134309 3.778591 11.665636 11.512531 29 C 9.412027 8.723533 3.757901 10.697282 10.085675 30 C 10.446919 9.952364 4.270877 11.770315 11.326912 31 C 11.791064 11.168580 5.700056 13.099984 12.533397 32 H 2.737663 3.837114 4.307424 3.962274 4.801894 33 H 4.133947 4.488784 3.596650 5.466076 5.744832 34 H 2.891818 4.132062 4.747553 4.171619 5.127129 35 H 4.570471 3.837342 4.077919 5.591390 4.993585 36 H 3.384769 2.985130 5.338998 4.164536 3.833079 37 H 4.554602 4.616771 4.296720 5.514036 5.563904 38 H 4.020755 2.915576 4.908679 5.078327 4.234399 39 H 3.349589 1.084259 6.596227 3.866306 2.150505 40 H 2.152655 3.865446 8.640542 1.083350 3.409542 41 H 3.840760 2.165719 8.911888 3.398744 1.084071 42 H 3.636435 4.776059 7.073107 4.322408 5.333923 43 H 7.563847 8.323450 2.218187 8.904283 9.574159 44 H 5.746582 4.884021 7.942169 6.309432 5.514153 45 H 9.242911 9.538830 2.743591 10.610031 10.877455 46 H 7.324394 6.592441 2.662020 8.582375 7.954139 47 H 11.242288 11.166725 4.655877 12.608756 12.543521 48 H 9.749152 8.803114 4.626057 10.979847 10.132388 21 22 23 24 25 21 C 0.000000 22 C 6.856619 0.000000 23 C 5.027907 8.836934 0.000000 24 C 7.787410 2.539048 9.789187 0.000000 25 C 2.085868 7.650965 5.590515 7.917893 0.000000 26 C 8.848108 3.031420 11.092074 1.401956 9.051542 27 C 7.923635 3.772246 9.741359 1.401714 7.697016 28 C 9.877338 4.413750 12.193214 2.423510 9.866038 29 C 9.055660 4.954799 10.973653 2.423491 8.635133 30 C 9.976541 5.219106 12.145578 2.801503 9.681269 31 C 11.199311 6.624802 13.414720 4.230702 10.752658 32 H 4.928899 4.214641 4.827462 5.685282 6.023751 33 H 3.209970 3.808735 6.128323 4.610678 3.867730 34 H 2.647307 4.569328 5.117019 6.005611 4.132810 35 H 6.379161 4.855174 5.742093 4.875785 6.502387 36 H 6.126879 5.779573 4.328568 6.383515 6.555508 37 H 6.988792 4.638181 5.938277 5.353290 7.576502 38 H 3.680182 5.649359 5.132898 5.589727 3.148863 39 H 4.686694 7.264705 3.374555 7.403910 4.290616 40 H 4.977122 8.498066 2.161358 9.968089 6.266643 41 H 5.762182 9.422129 2.143135 9.827700 5.533404 42 H 1.081279 6.921041 5.115347 8.175751 3.145668 43 H 7.592584 1.080552 9.807617 2.948251 8.455357 44 H 3.131122 8.473478 6.180151 8.485024 1.081269 45 H 9.019542 2.736431 11.338947 2.163181 9.450081 46 H 7.300092 4.031004 8.831035 2.144392 6.966526 47 H 10.741962 5.077026 13.186275 3.407542 10.790490 48 H 9.367818 5.896310 11.124336 3.407547 8.717609 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131720 8.072742 7.510002 8.386002 33 H 5.703825 4.896863 6.796912 6.133196 6.987147 34 H 7.040968 6.451397 8.255438 7.757313 8.577443 35 H 6.207853 4.664888 7.145782 5.849082 6.997468 36 H 7.674457 6.346997 8.729946 7.584145 8.696131 37 H 6.505765 5.547744 7.602099 6.796656 7.734560 38 H 6.919735 5.225768 7.767028 6.298226 7.501590 39 H 8.792641 6.997607 9.675237 8.071271 9.359612 40 H 11.137689 10.219855 12.371586 11.549126 12.566166 41 H 11.208169 9.474958 12.139388 10.552935 11.846580 42 H 9.168364 8.474641 10.279034 9.663543 10.509778 43 H 2.925932 4.318184 4.261152 5.319274 5.301287 44 H 9.617395 8.113494 10.319577 8.928770 10.008067 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302531 3.269918 0.000000 34 H 9.937631 2.607887 1.781051 0.000000 35 H 8.238937 3.058901 4.231628 4.727257 0.000000 36 H 9.973943 2.502294 4.707789 4.531773 1.776983 37 H 9.043411 2.480501 4.849415 4.872997 1.774873 38 H 8.666325 4.031617 2.575997 3.457050 3.462729 39 H 10.507100 4.290947 4.522607 4.588535 3.514730 40 H 13.922610 4.492901 6.144048 4.650470 6.467531 41 H 12.990129 5.778977 6.599614 6.129392 5.550848 42 H 11.779476 4.885478 3.598459 2.547987 6.810829 43 H 6.636513 5.149126 4.649643 5.350339 5.912328 44 H 10.981524 6.956382 4.760066 5.184858 7.099871 45 H 4.581505 6.841120 5.911986 7.062823 6.674330 46 H 4.600254 5.557910 4.405735 5.942706 3.805778 47 H 2.671529 8.953386 7.688231 9.097368 8.165962 48 H 2.673887 8.037977 6.623078 8.282085 6.066565 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969681 4.804740 0.000000 39 H 3.118177 4.670084 2.432359 0.000000 40 H 4.977632 6.169026 6.054522 4.949560 0.000000 41 H 4.493117 6.262725 4.787556 2.503785 4.296846 42 H 6.390135 7.160926 4.508419 5.347933 4.604120 43 H 6.817051 5.601258 6.642721 8.325661 9.336510 44 H 7.238827 8.323603 3.674287 4.678564 7.084049 45 H 7.987601 6.718163 7.449228 9.299771 11.177816 46 H 5.511981 4.933218 4.312672 5.976709 9.459301 47 H 9.717381 8.516752 8.798567 10.733984 13.276863 48 H 7.828203 7.209792 6.383673 8.044731 11.889724 41 42 43 44 45 41 H 0.000000 42 H 6.216107 0.000000 43 H 10.467251 7.585168 0.000000 44 H 5.802064 4.162224 9.279741 0.000000 45 H 11.648120 9.216779 2.267008 10.098641 0.000000 46 H 8.453407 7.915369 4.784090 7.358561 4.293678 47 H 13.191749 11.096637 4.714174 11.250878 2.456485 48 H 10.495468 10.065983 6.340640 8.890960 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off 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 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1736201905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2665 663. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2433 767. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000102 -0.000000928 -0.000000803 2 9 0.000000049 -0.000000842 -0.000000433 3 9 0.000000049 0.000000126 -0.000000233 4 8 -0.000000105 0.000000399 0.000000081 5 7 -0.000000098 -0.000000402 0.000000863 6 7 0.000000142 0.000000035 -0.000000334 7 7 -0.000000162 -0.000000023 0.000000888 8 7 -0.000000160 -0.000000488 0.000001398 9 7 -0.000000015 0.000001181 0.000000248 10 6 0.000000124 -0.000000140 -0.000000012 11 6 0.000000016 -0.000000020 -0.000000481 12 6 -0.000000077 -0.000000411 0.000000374 13 6 -0.000000003 0.000000026 -0.000000199 14 6 0.000000160 0.000000204 -0.000000947 15 6 0.000000020 -0.000000462 -0.000000416 16 6 -0.000000036 -0.000000540 0.000000053 17 6 -0.000000021 0.000000474 -0.000000047 18 6 0.000000022 -0.000000291 -0.000000356 19 6 0.000000195 -0.000000362 -0.000000208 20 6 -0.000000096 0.000000495 -0.000000025 21 6 -0.000000129 -0.000000691 0.000001214 22 6 0.000000266 -0.000000758 -0.000000484 23 6 0.000000017 0.000000133 -0.000000385 24 6 0.000000108 0.000000053 -0.000000176 25 6 -0.000000268 0.000000022 0.000001712 26 6 0.000000040 -0.000000226 -0.000000301 27 6 -0.000000031 0.000000582 -0.000000071 28 6 -0.000000037 0.000000081 -0.000000041 29 6 -0.000000030 0.000000809 0.000000060 30 6 0.000000018 0.000000634 -0.000000051 31 6 -0.000000201 0.000000843 0.000000220 32 1 0.000000122 -0.000000442 -0.000000736 33 1 -0.000000055 -0.000000426 0.000000445 34 1 -0.000000021 -0.000000895 0.000000246 35 1 0.000000102 0.000000666 -0.000000765 36 1 0.000000118 0.000000432 -0.000000946 37 1 0.000000167 0.000000238 -0.000001276 38 1 -0.000000066 0.000000493 0.000000506 39 1 -0.000000012 0.000000788 0.000000115 40 1 0.000000068 -0.000000728 -0.000000404 41 1 -0.000000032 0.000000884 0.000000005 42 1 -0.000000129 -0.000001070 0.000000996 43 1 0.000000105 -0.000001010 -0.000000561 44 1 -0.000000258 0.000000240 0.000001778 45 1 0.000000080 -0.000000553 -0.000000461 46 1 -0.000000018 0.000000695 -0.000000053 47 1 0.000000050 -0.000000051 -0.000000178 48 1 -0.000000081 0.000001228 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001778 RMS 0.000000511 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 0.000000042 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= 1.36D-12 DEPred=-1.39D-11 R=-9.84D-02 Trust test=-9.84D-02 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.75708641D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390893D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 -0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 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2.25213 0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.889441D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740237 -1.726741 2.571931 2 9 0 -3.562982 -1.071724 1.753733 3 9 0 -7.004194 -1.083818 -1.411491 4 8 0 -0.860878 0.258420 -1.269414 5 7 0 -2.103434 2.031830 0.710577 6 7 0 1.541892 -1.033035 0.241344 7 7 0 -1.798954 2.729492 -0.403097 8 7 0 -3.482866 3.731126 0.711414 9 7 0 8.620900 0.986243 -1.665581 10 6 0 -1.547673 -0.221135 -0.144941 11 6 0 -0.889170 -1.576772 0.259130 12 6 0 -1.407270 0.798714 1.007972 13 6 0 -3.027267 -0.455959 -0.471874 14 6 0 -0.801487 -2.524479 -0.938168 15 6 0 0.471839 -1.400772 0.874597 16 6 0 -3.961824 -0.867178 0.477997 17 6 0 -3.505990 -0.269882 -1.770081 18 6 0 2.641010 -0.979586 1.066897 19 6 0 -5.299326 -1.084660 0.194712 20 6 0 -4.839767 -0.476107 -2.105832 21 6 0 -3.110396 2.639882 1.357014 22 6 0 2.392177 -1.322888 2.372482 23 6 0 -5.716760 -0.880292 -1.111853 24 6 0 3.933571 -0.568409 0.501219 25 6 0 -2.655840 3.736680 -0.357995 26 6 0 5.117448 -0.612712 1.250855 27 6 0 3.990421 -0.117233 -0.824681 28 6 0 6.322800 -0.213578 0.698919 29 6 0 5.191538 0.283516 -1.386916 30 6 0 6.367416 0.238948 -0.627052 31 6 0 7.609975 0.651034 -1.200501 32 1 0 -1.538714 -2.019649 1.021255 33 1 0 -0.345886 1.022462 1.144157 34 1 0 -1.815365 0.405585 1.939292 35 1 0 -0.137770 -2.107000 -1.696576 36 1 0 -1.789403 -2.680586 -1.379120 37 1 0 -0.406969 -3.493562 -0.621795 38 1 0 -1.036870 1.216791 -1.329819 39 1 0 -2.794844 0.038101 -2.528392 40 1 0 -5.988627 -1.401942 0.967915 41 1 0 -5.200521 -0.328861 -3.117457 42 1 0 -3.527664 2.261446 2.279964 43 1 0 3.074635 -1.355157 3.209621 44 1 0 -2.674803 4.499364 -1.124217 45 1 0 5.104020 -0.969967 2.275522 46 1 0 3.073658 -0.085950 -1.403039 47 1 0 7.234550 -0.252393 1.285449 48 1 0 5.227025 0.633208 -2.413308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429017 0.000000 3 F 8.732537 4.675545 0.000000 4 O 4.610896 4.267326 6.289843 0.000000 5 N 5.067342 3.584760 6.182870 2.934160 0.000000 6 N 2.560373 5.324337 8.704598 3.118260 4.785601 7 N 5.929275 4.713062 6.530904 2.781491 1.348967 8 N 7.147338 4.915304 6.331679 4.781024 2.188708 9 N 9.349953 12.820839 15.763669 9.517919 11.034070 10 C 3.857820 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104542 6.358262 2.388551 3.834090 12 C 3.665471 2.949880 6.381480 2.403529 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905297 14 C 3.915877 4.121006 6.385383 2.803172 5.017308 15 C 1.749067 4.142576 7.824175 3.020899 4.294379 16 C 5.218504 1.352190 3.587912 3.733133 3.451370 17 C 6.245474 3.614341 3.609503 2.743426 3.663155 18 C 2.536987 6.242576 9.959077 4.387963 5.630748 19 C 6.522251 2.333582 2.342320 4.862854 4.493590 20 C 7.387963 4.108672 2.352906 4.131668 4.659338 21 C 5.947335 3.760085 6.057411 4.198788 1.342230 22 C 1.712244 5.992483 10.132492 5.132865 5.850348 23 C 7.481948 3.589845 1.337420 4.990098 4.985763 24 C 3.978311 7.617114 11.115701 5.177405 6.576511 25 C 7.068718 5.329451 6.576871 4.018814 2.086508 26 C 4.705983 8.707092 12.419510 6.546068 7.708867 27 C 4.969022 8.038232 11.052610 4.886103 6.641578 28 C 6.079707 9.978864 13.521091 7.463400 8.720287 29 C 6.287104 9.399041 12.272167 6.053609 7.789268 30 C 6.764803 10.295572 13.459755 7.256806 8.761220 31 C 8.190137 11.684621 14.718294 8.480227 9.995456 32 H 2.772005 2.352179 6.055204 3.300942 4.102427 33 H 3.282730 3.886760 7.436451 2.583466 2.072628 34 H 3.387942 2.295875 6.353740 3.350895 2.058493 35 H 4.374430 4.970765 6.948090 2.510092 5.175725 36 H 4.787452 3.943195 5.453876 3.084145 5.164525 37 H 3.825914 4.633449 7.067805 3.834425 5.931540 38 H 5.200590 4.596394 6.395970 0.976268 2.442348 39 H 6.451725 4.489805 4.497199 2.318144 3.865738 40 H 6.925025 2.571052 2.606559 5.835774 5.191506 41 H 8.343609 5.192482 2.594902 4.753175 5.460646 42 H 5.848577 3.374639 6.074857 4.870518 2.131697 43 H 2.448293 6.801317 11.091037 6.176864 6.673028 44 H 8.005523 6.333126 7.070932 4.614869 3.127565 45 H 4.438825 8.683291 12.657641 7.046667 7.962865 46 H 4.892590 7.414982 10.127138 3.951838 5.979519 47 H 6.782687 10.838695 14.515736 8.504364 9.630477 48 H 7.110080 9.875994 12.391712 6.205765 8.090144 6 7 8 9 10 6 N 0.000000 7 N 5.072787 0.000000 8 N 6.940201 2.254099 0.000000 9 N 7.604354 10.639838 12.636678 0.000000 10 C 3.217734 2.972538 4.483155 10.352293 0.000000 11 C 2.491191 4.450861 5.924997 10.035686 1.560337 12 C 3.555360 2.423311 3.604869 10.380137 1.545644 13 C 4.660355 3.414759 4.374862 11.797655 1.533371 14 C 3.017794 5.374519 7.003107 10.081452 2.547822 15 C 1.296632 4.883450 6.480949 8.863269 2.551359 16 C 5.511298 4.288399 4.629069 12.897869 2.575567 17 C 5.487198 3.711988 4.708122 12.192220 2.545282 18 C 1.375665 5.969206 7.734276 6.862216 4.425931 19 C 6.841572 5.211308 5.172843 14.195845 3.864704 20 C 6.822388 4.735157 5.242028 13.547023 3.840310 21 C 6.031486 2.196794 1.321494 12.226770 3.589344 22 C 2.312736 6.456873 7.925801 7.773997 4.803509 23 C 7.385289 5.374205 5.438728 14.469245 4.330207 24 C 2.450213 6.675012 8.575180 5.392867 5.530114 25 C 6.382033 1.323146 1.351902 11.680734 4.115546 26 C 3.739035 7.857640 9.650147 4.830780 6.820954 27 C 2.823189 6.465172 8.545143 4.833850 5.580621 28 C 4.872162 8.708559 10.569386 3.508803 7.915586 29 C 4.207666 7.471124 9.567356 3.511695 6.871255 30 C 5.065346 8.540642 10.536358 2.591367 7.943094 31 C 6.460390 9.668702 11.670198 1.162168 9.259450 32 H 3.327432 4.964961 6.078415 10.930335 2.143536 33 H 2.933231 2.723849 4.167106 9.396765 2.156988 34 H 4.027882 3.299636 3.917584 11.056577 2.192821 35 H 2.780324 5.274872 7.146453 9.288887 2.819908 36 H 4.054363 5.497423 6.953287 11.040929 2.762342 37 H 3.255344 6.380584 7.964591 10.132155 3.498196 38 H 3.765672 1.930764 4.058498 9.666354 1.931964 39 H 5.256049 3.571031 4.960661 11.487499 2.702495 40 H 7.574478 6.041670 5.717781 15.035857 4.728089 41 H 7.565550 5.319016 5.839014 13.959553 4.710706 42 H 6.380437 3.225884 2.149958 12.836708 3.995465 43 H 3.356148 7.313547 8.666726 7.746664 5.822785 44 H 7.088915 2.102278 2.147719 11.841791 4.951011 45 H 4.102513 8.277201 9.913694 5.632716 7.117894 46 H 2.438703 5.715676 7.875849 5.656007 4.791429 47 H 5.840027 9.661627 11.448186 3.487801 8.898002 48 H 4.837742 7.602614 9.758236 3.493153 7.195271 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074134 0.000000 15 C 1.504035 2.895960 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839258 4.483233 17 C 3.559972 3.641991 1.396117 3.617958 4.908804 18 C 3.670326 4.422035 5.896724 4.272910 2.218035 19 C 4.437995 4.399612 2.449868 4.856651 5.819666 20 C 4.734102 4.806556 2.440365 4.676213 6.160448 21 C 4.890743 2.532265 3.596662 6.104879 5.421441 22 C 3.911260 4.560579 6.181610 4.754336 2.436683 23 C 5.066586 5.087673 2.796963 5.185887 6.520401 24 C 4.932975 5.536281 7.029426 5.321543 3.579921 25 C 5.633359 3.472238 4.210600 6.555710 6.139631 26 C 6.163797 6.680050 8.326389 6.593972 4.726975 27 C 5.207236 5.773443 7.034711 5.363776 4.112838 28 C 7.352838 7.802194 9.426200 7.666536 5.972775 29 C 6.568497 7.038835 8.302583 6.633442 5.497893 30 C 7.532609 7.964445 9.421626 7.689375 6.300910 31 C 8.906689 9.284928 10.719480 8.994743 7.711610 32 H 1.094934 2.821458 2.624947 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138168 2.571653 34 H 2.758717 1.090160 2.832788 4.230012 3.102870 35 H 2.161141 4.167660 3.546128 1.090867 2.735198 36 H 2.170873 4.236717 2.702660 1.093063 3.439532 37 H 2.163939 4.698977 4.014408 1.093096 2.718687 38 H 3.217230 2.403592 2.737854 3.769071 3.739959 39 H 3.742952 3.874244 2.127765 3.615121 4.931725 40 H 5.151447 5.082649 3.426008 5.639120 6.461140 41 H 5.616615 5.716585 3.426120 5.377875 7.018629 42 H 5.077138 2.872911 3.899654 6.379145 5.602046 43 H 4.946339 5.438189 7.182978 5.796188 3.496994 44 H 6.482404 4.455074 5.010490 7.271747 6.979128 45 H 6.352353 6.865262 8.598268 6.900676 4.858527 46 H 4.548557 5.164720 6.182659 4.602095 3.699439 47 H 8.294706 8.709930 10.413190 8.642033 6.871815 48 H 7.030916 7.466353 8.549198 6.963475 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629996 6.807182 0.000000 19 C 1.384363 2.782145 7.988785 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714441 4.289749 6.801719 4.473765 4.969046 22 C 6.646057 7.284093 1.372708 7.997415 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901080 7.784278 1.469617 9.252397 9.152961 25 C 4.857981 4.332352 7.233954 5.526194 5.056881 26 C 9.115659 9.143701 2.510216 10.480809 10.508670 27 C 8.093058 7.557331 2.478433 9.395450 8.929857 28 C 10.307739 10.134309 3.778591 11.665625 11.512534 29 C 9.412015 8.723535 3.757901 10.697275 10.085680 30 C 10.446906 9.952364 4.270877 11.770306 11.326916 31 C 11.791050 11.168580 5.700055 13.099974 12.533401 32 H 2.737659 3.837110 4.307425 3.962269 4.801889 33 H 4.133946 4.488785 3.596625 5.466075 5.744832 34 H 2.891815 4.132059 4.747531 4.171615 5.127126 35 H 4.570482 3.837357 4.077924 5.591405 4.993603 36 H 3.384781 2.985133 5.339003 4.164551 3.833087 37 H 4.554605 4.616774 4.296735 5.514041 5.563910 38 H 4.020756 2.915576 4.908677 5.078327 4.234398 39 H 3.349589 1.084259 6.596233 3.866306 2.150506 40 H 2.152655 3.865446 8.640533 1.083350 3.409542 41 H 3.840761 2.165719 8.911895 3.398744 1.084071 42 H 3.636463 4.776081 7.073072 4.322440 5.333950 43 H 7.563838 8.323454 2.218187 8.904273 9.574160 44 H 5.746589 4.884027 7.942150 6.309439 5.514159 45 H 9.242899 9.538831 2.743590 10.610021 10.877457 46 H 7.324385 6.592444 2.662020 8.582371 7.954146 47 H 11.242274 11.166726 4.655877 12.608744 12.543523 48 H 9.749141 8.803116 4.626057 10.979841 10.132394 21 22 23 24 25 21 C 0.000000 22 C 6.856605 0.000000 23 C 5.027928 8.836930 0.000000 24 C 7.787361 2.539047 9.789186 0.000000 25 C 2.085868 7.650961 5.590524 7.917852 0.000000 26 C 8.848054 3.031419 11.092071 1.401956 9.051498 27 C 7.923577 3.772246 9.741360 1.401714 7.696962 28 C 9.877272 4.413749 12.193211 2.423510 9.865981 29 C 9.055591 4.954799 10.973654 2.423491 8.635066 30 C 9.976468 5.219106 12.145577 2.801503 9.681202 31 C 11.199230 6.624802 13.414719 4.230702 10.752581 32 H 4.928909 4.214641 4.827457 5.685283 6.023754 33 H 3.209964 3.808732 6.128322 4.610639 3.867729 34 H 2.647307 4.569319 5.117016 6.005579 4.132810 35 H 6.379170 4.855172 5.742111 4.875796 6.502389 36 H 6.126895 5.779574 4.328582 6.383526 6.555510 37 H 6.988801 4.638183 5.938284 5.353314 7.576504 38 H 3.680186 5.649368 5.132898 5.589716 3.148864 39 H 4.686707 7.264712 3.374555 7.403916 4.290622 40 H 4.977143 8.498055 2.161357 9.968079 6.266653 41 H 5.762200 9.422133 2.143135 9.827708 5.533412 42 H 1.081279 6.921020 5.115377 8.175698 3.145668 43 H 7.592569 1.080552 9.807612 2.948251 8.455356 44 H 3.131122 8.473477 6.180158 8.484986 1.081269 45 H 9.019495 2.736430 11.338943 2.163181 9.450046 46 H 7.300040 4.031004 8.831037 2.144392 6.966474 47 H 10.741894 5.077025 13.186271 3.407542 10.790432 48 H 9.367746 5.896310 11.124338 3.407547 8.717534 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807105 6.131721 8.072744 7.510003 8.386004 33 H 5.703788 4.896814 6.796867 6.133143 6.987095 34 H 7.040935 6.451359 8.255399 7.757271 8.577400 35 H 6.207863 4.664905 7.145796 5.849101 6.997485 36 H 7.674468 6.347011 8.729960 7.584161 8.696148 37 H 6.505790 5.547774 7.602129 6.796691 7.734595 38 H 6.919725 5.225748 7.767012 6.298201 7.501567 39 H 8.792647 6.997613 9.675242 8.071276 9.359618 40 H 11.137677 10.219847 12.371572 11.549117 12.566155 41 H 11.208176 9.474968 12.139396 10.552946 11.846590 42 H 9.168305 8.474582 10.278963 9.663473 10.509703 43 H 2.925931 4.318184 4.261150 5.319274 5.301286 44 H 9.617353 8.113440 10.319521 8.928702 10.007999 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302476 3.269920 0.000000 34 H 9.937584 2.607890 1.781051 0.000000 35 H 8.238956 3.058901 4.231620 4.727255 0.000000 36 H 9.973962 2.502295 4.707784 4.531775 1.776983 37 H 9.043449 2.480500 4.849411 4.872997 1.774874 38 H 8.666299 4.031617 2.576000 3.457050 3.462727 39 H 10.507105 4.290942 4.522608 4.588532 3.514743 40 H 13.922598 4.492898 6.144047 4.650467 6.467546 41 H 12.990140 5.778973 6.599614 6.129389 5.550867 42 H 11.779392 4.885493 3.598451 2.547988 6.810842 43 H 6.636511 5.149125 4.649643 5.350332 5.912325 44 H 10.981445 6.956384 4.760066 5.184858 7.099872 45 H 4.581505 6.841121 5.911957 7.062796 6.674337 46 H 4.600254 5.557911 4.405686 5.942671 3.805796 47 H 2.671529 8.953389 7.688188 9.097330 8.165975 48 H 2.673887 8.037979 6.623022 8.282041 6.066587 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969671 4.804738 0.000000 39 H 3.118172 4.670086 2.432358 0.000000 40 H 4.977649 6.169032 6.054523 4.949560 0.000000 41 H 4.493123 6.262731 4.787555 2.503785 4.296846 42 H 6.390159 7.160940 4.508425 5.347951 4.604152 43 H 6.817050 5.601258 6.642733 8.325668 9.336496 44 H 7.238826 8.323603 3.674287 4.678567 7.084057 45 H 7.987610 6.718183 7.449223 9.299777 11.177802 46 H 5.511994 4.933248 4.312649 5.976716 9.459296 47 H 9.717396 8.516782 8.798552 10.733989 13.276849 48 H 7.828221 7.209830 6.383643 8.044736 11.889717 41 42 43 44 45 41 H 0.000000 42 H 6.216132 0.000000 43 H 10.467255 7.585146 0.000000 44 H 5.802070 4.162224 9.279742 0.000000 45 H 11.648125 9.216725 2.267006 10.098609 0.000000 46 H 8.453418 7.915317 4.784090 7.358509 4.293678 47 H 13.191756 11.096563 4.714172 11.250821 2.456485 48 H 10.495481 10.065910 6.340640 8.890883 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757726 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741350703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3505. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3130 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3505. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 1448 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000167 -0.000000937 -0.000000482 2 9 0.000000125 -0.000000909 -0.000000208 3 9 0.000000034 0.000000125 -0.000000278 4 8 -0.000000001 0.000000447 0.000000219 5 7 -0.000000165 -0.000000411 0.000000905 6 7 0.000000036 -0.000000026 -0.000000432 7 7 -0.000000112 0.000000107 0.000001248 8 7 -0.000000225 -0.000000512 0.000001634 9 7 -0.000000136 0.000001099 0.000000285 10 6 -0.000000086 0.000000030 -0.000000037 11 6 0.000000126 -0.000000247 -0.000000618 12 6 0.000000005 -0.000000527 0.000000357 13 6 0.000000023 -0.000000023 0.000000021 14 6 0.000000102 0.000000390 -0.000000882 15 6 0.000000115 -0.000000205 -0.000000566 16 6 0.000000094 -0.000000320 -0.000000497 17 6 -0.000000003 0.000000459 0.000000045 18 6 0.000000096 -0.000000232 -0.000000415 19 6 -0.000000030 -0.000000403 -0.000000367 20 6 0.000000040 0.000000529 -0.000000085 21 6 -0.000000173 -0.000000683 0.000000989 22 6 -0.000000008 -0.000000781 -0.000000508 23 6 0.000000028 0.000000039 -0.000000040 24 6 -0.000000018 0.000000031 -0.000000303 25 6 -0.000000257 -0.000000047 0.000001351 26 6 0.000000038 -0.000000158 -0.000000259 27 6 -0.000000002 0.000000508 -0.000000036 28 6 0.000000083 0.000000125 -0.000000225 29 6 -0.000000061 0.000000845 0.000000048 30 6 -0.000000071 0.000000587 0.000000090 31 6 0.000000040 0.000000936 0.000000128 32 1 0.000000134 -0.000000516 -0.000000681 33 1 -0.000000044 -0.000000484 0.000000427 34 1 0.000000027 -0.000000810 0.000000196 35 1 0.000000080 0.000000610 -0.000000761 36 1 0.000000139 0.000000407 -0.000000960 37 1 0.000000209 0.000000184 -0.000001294 38 1 -0.000000114 0.000000414 0.000000528 39 1 -0.000000077 0.000000803 0.000000086 40 1 0.000000113 -0.000000718 -0.000000405 41 1 -0.000000041 0.000000881 -0.000000016 42 1 -0.000000062 -0.000001092 0.000000904 43 1 0.000000130 -0.000001073 -0.000000507 44 1 -0.000000299 0.000000299 0.000001792 45 1 0.000000094 -0.000000589 -0.000000382 46 1 -0.000000031 0.000000720 -0.000000041 47 1 0.000000014 -0.000000086 -0.000000178 48 1 -0.000000078 0.000001212 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001792 RMS 0.000000510 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 0.000000037 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= 5.91D-12 DEPred=-8.89D-12 R=-6.65D-01 Trust test=-6.65D-01 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-2.57344989D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 -0.00000 0.00000 0.00000 0.00000 1.94473 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 -0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 -0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 -0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 0.00000 0.00000 1.92864 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92267 0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A59 2.25213 -0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 A61 2.08619 -0.00000 0.00000 -0.00000 -0.00000 2.08619 A62 2.12735 -0.00000 0.00000 -0.00000 -0.00000 2.12735 A63 2.12710 0.00000 0.00000 0.00000 0.00000 2.12710 A64 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A66 2.00426 -0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A68 2.15643 0.00000 0.00000 -0.00000 -0.00000 2.15643 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A71 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A72 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07087 -0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 -0.00000 0.00000 -0.00000 -0.00000 2.10384 A75 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A76 2.10118 -0.00000 0.00000 -0.00000 -0.00000 2.10118 A77 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 -0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 3.12695 -0.00000 0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D4 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D5 -2.79238 -0.00000 0.00000 -0.00000 -0.00000 -2.79238 D6 -0.71241 0.00000 0.00000 -0.00000 -0.00000 -0.71241 D7 1.41114 0.00000 0.00000 -0.00000 -0.00000 1.41114 D8 3.10118 -0.00000 0.00000 -0.00001 -0.00001 3.10117 D9 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D10 -0.99655 -0.00000 0.00000 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-0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 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 0.000031 0.000004 NO Predicted change in Energy=-9.444090D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726692 2.571945 2 9 0 -3.562991 -1.071733 1.753726 3 9 0 -7.004177 -1.083844 -1.411526 4 8 0 -0.860874 0.258450 -1.269392 5 7 0 -2.103463 2.031835 0.710599 6 7 0 1.541899 -1.033023 0.241348 7 7 0 -1.798978 2.729511 -0.403065 8 7 0 -3.482929 3.731105 0.711423 9 7 0 8.620922 0.986166 -1.665614 10 6 0 -1.547674 -0.221118 -0.144928 11 6 0 -0.889164 -1.576753 0.259139 12 6 0 -1.407289 0.798725 1.007992 13 6 0 -3.027263 -0.455953 -0.471874 14 6 0 -0.801474 -2.524455 -0.938163 15 6 0 0.471845 -1.400746 0.874605 16 6 0 -3.961824 -0.867184 0.477987 17 6 0 -3.505977 -0.269873 -1.770084 18 6 0 2.641017 -0.979567 1.066900 19 6 0 -5.299322 -1.084678 0.194690 20 6 0 -4.839750 -0.476109 -2.105847 21 6 0 -3.110450 2.639863 1.357022 22 6 0 2.392182 -1.322849 2.372490 23 6 0 -5.716747 -0.880308 -1.111877 24 6 0 3.933581 -0.568408 0.501216 25 6 0 -2.655884 3.736682 -0.357971 26 6 0 5.117459 -0.612716 1.250850 27 6 0 3.990433 -0.117247 -0.824689 28 6 0 6.322814 -0.213601 0.698906 29 6 0 5.191553 0.283483 -1.386931 30 6 0 6.367432 0.238911 -0.627070 31 6 0 7.609995 0.650975 -1.200527 32 1 0 -1.538705 -2.019636 1.021262 33 1 0 -0.345907 1.022483 1.144184 34 1 0 -1.815384 0.405588 1.939308 35 1 0 -0.137763 -2.106968 -1.696571 36 1 0 -1.789390 -2.680571 -1.379112 37 1 0 -0.406946 -3.493536 -0.621793 38 1 0 -1.036874 1.216820 -1.329793 39 1 0 -2.794829 0.038120 -2.528388 40 1 0 -5.988626 -1.401970 0.967887 41 1 0 -5.200497 -0.328861 -3.117474 42 1 0 -3.527727 2.261410 2.279961 43 1 0 3.074640 -1.355110 3.209630 44 1 0 -2.674848 4.499373 -1.124187 45 1 0 5.104030 -0.969959 2.275520 46 1 0 3.073669 -0.085961 -1.403046 47 1 0 7.234566 -0.252420 1.285434 48 1 0 5.227041 0.633164 -2.413328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429024 0.000000 3 F 8.732543 4.675546 0.000000 4 O 4.610880 4.267325 6.289843 0.000000 5 N 5.067325 3.584755 6.182869 2.934159 0.000000 6 N 2.560374 5.324349 8.704596 3.118261 4.785626 7 N 5.929255 4.713061 6.530909 2.781494 1.348967 8 N 7.147324 4.915288 6.331654 4.781018 2.188708 9 N 9.349954 12.820865 15.763668 9.517931 11.034141 10 C 3.857811 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358260 2.388550 3.834090 12 C 3.665455 2.949879 6.381481 2.403527 1.446949 13 C 5.007364 2.370545 4.134372 2.416537 2.905294 14 C 3.915886 4.121000 6.385371 2.803177 5.017307 15 C 1.749068 4.142584 7.824175 3.020893 4.294383 16 C 5.218508 1.352190 3.587912 3.733132 3.451366 17 C 6.245471 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242591 9.959078 4.387959 5.630772 19 C 6.522257 2.333582 2.342320 4.862855 4.493587 20 C 7.387962 4.108671 2.352906 4.131669 4.659336 21 C 5.947323 3.760068 6.057389 4.198782 1.342230 22 C 1.712244 5.992496 10.132496 5.132853 5.850352 23 C 7.481952 3.589845 1.337420 4.990099 4.985761 24 C 3.978312 7.617133 11.115701 5.177407 6.576550 25 C 7.068700 5.329443 6.576861 4.018812 2.086508 26 C 4.705983 8.707112 12.419512 6.546068 7.708907 27 C 4.969022 8.038251 11.052608 4.886111 6.641629 28 C 6.079708 9.978887 13.521092 7.463404 8.720337 29 C 6.287104 9.399062 12.272164 6.053620 7.789328 30 C 6.764804 10.295595 13.459754 7.256815 8.761279 31 C 8.190138 11.684646 14.718293 8.480238 9.995522 32 H 2.772008 2.352181 6.055208 3.300943 4.102424 33 H 3.282710 3.886761 7.436452 2.583463 2.072628 34 H 3.387929 2.295877 6.353745 3.350894 2.058493 35 H 4.374440 4.970758 6.948070 2.510094 5.175725 36 H 4.787459 3.943183 5.453860 3.084157 5.164524 37 H 3.825929 4.633448 7.067797 3.834427 5.931539 38 H 5.200572 4.596393 6.395971 0.976267 2.442348 39 H 6.451719 4.489805 4.497198 2.318146 3.865737 40 H 6.925034 2.571051 2.606560 5.835774 5.191503 41 H 8.343607 5.192482 2.594902 4.753176 5.460645 42 H 5.848569 3.374613 6.074826 4.870510 2.131696 43 H 2.448292 6.801331 11.091043 6.176850 6.673029 44 H 8.005504 6.333119 7.070924 4.614869 3.127565 45 H 4.438825 8.683311 12.657645 7.046664 7.962896 46 H 4.892590 7.414999 10.127133 3.951849 5.979570 47 H 6.782687 10.838718 14.515738 8.504367 9.630527 48 H 7.110080 9.876015 12.391707 6.205780 8.090210 6 7 8 9 10 6 N 0.000000 7 N 5.072809 0.000000 8 N 6.940229 2.254099 0.000000 9 N 7.604354 10.639906 12.636780 0.000000 10 C 3.217742 2.972541 4.483147 10.352313 0.000000 11 C 2.491190 4.450863 5.924992 10.035684 1.560337 12 C 3.555384 2.423311 3.604869 10.380189 1.545644 13 C 4.660359 3.414762 4.374845 11.797667 1.533370 14 C 3.017783 5.374524 7.003097 10.081428 2.547822 15 C 1.296631 4.883452 6.480953 8.863269 2.551358 16 C 5.511304 4.288400 4.629049 12.897885 2.575567 17 C 5.487196 3.711993 4.708102 12.192221 2.545282 18 C 1.375665 5.969222 7.734307 6.862216 4.425936 19 C 6.841576 5.211311 5.172819 14.195856 3.864704 20 C 6.822384 4.735162 5.242005 13.547020 3.840310 21 C 6.031515 2.196793 1.321494 12.226861 3.589336 22 C 2.312736 6.456868 7.925813 7.773998 4.803507 23 C 7.385289 5.374209 5.438703 14.469247 4.330207 24 C 2.450212 6.675045 8.575233 5.392867 5.530125 25 C 6.382057 1.323146 1.351902 11.680823 4.115543 26 C 3.739035 7.857672 9.650204 4.830780 6.820964 27 C 2.823189 6.465221 8.545208 4.833850 5.580636 28 C 4.872162 8.708602 10.569458 3.508803 7.915599 29 C 4.207666 7.471183 9.567435 3.511695 6.871272 30 C 5.065346 8.540698 10.536441 2.591367 7.943110 31 C 6.460390 9.668766 11.670292 1.162167 9.259468 32 H 3.327431 4.964962 6.078406 10.930333 2.143536 33 H 2.933263 2.723846 4.167111 9.396825 2.156988 34 H 4.027905 3.299636 3.917584 11.056628 2.192822 35 H 2.780315 5.274877 7.146444 9.288865 2.819907 36 H 4.054355 5.497432 6.953273 11.040908 2.762345 37 H 3.255324 6.380588 7.964582 10.132112 3.498197 38 H 3.765680 1.930767 4.058494 9.666385 1.931964 39 H 5.256044 3.571037 4.960645 11.487495 2.702495 40 H 7.574483 6.041672 5.717757 15.035871 4.728089 41 H 7.565543 5.319022 5.838991 13.959543 4.710706 42 H 6.380466 3.225883 2.149958 12.836802 3.995453 43 H 3.356148 7.313539 8.666737 7.746665 5.822782 44 H 7.088938 2.102278 2.147719 11.841882 4.951010 45 H 4.102513 8.277223 9.913741 5.632717 7.117901 46 H 2.438704 5.715727 7.875909 5.656007 4.791445 47 H 5.840026 9.661669 11.448259 3.487802 8.898014 48 H 4.837742 7.602681 9.758323 3.493153 7.195290 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074129 0.000000 15 C 1.504035 2.895964 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839250 4.483237 17 C 3.559971 3.641992 1.396117 3.617952 4.908801 18 C 3.670325 4.422055 5.896728 4.272903 2.218035 19 C 4.437994 4.399613 2.449868 4.856640 5.819669 20 C 4.734100 4.806557 2.440365 4.676204 6.160445 21 C 4.890737 2.532265 3.596644 6.104869 5.421446 22 C 3.911260 4.560582 6.181610 4.754337 2.436683 23 C 5.066585 5.087674 2.796963 5.185876 6.520401 24 C 4.932974 5.536314 7.029432 5.321530 3.579920 25 C 5.633357 3.472238 4.210592 6.555707 6.139634 26 C 6.163796 6.680081 8.326395 6.593959 4.726975 27 C 5.207236 5.773485 7.034718 5.363758 4.112838 28 C 7.352836 7.802232 9.426209 7.666520 5.972774 29 C 6.568496 7.038881 8.302592 6.633422 5.497893 30 C 7.532608 7.964490 9.421636 7.689355 6.300909 31 C 8.906688 9.284977 10.719491 8.994721 7.711610 32 H 1.094934 2.821455 2.624951 2.153531 2.108754 33 H 2.799011 1.093227 3.462237 4.138173 2.571660 34 H 2.758719 1.090160 2.832790 4.230012 3.102878 35 H 2.161141 4.167662 3.546117 1.090867 2.735199 36 H 2.170873 4.236717 2.702655 1.093063 3.439531 37 H 2.163939 4.698978 4.014405 1.093096 2.718685 38 H 3.217230 2.403591 2.737854 3.769075 3.739954 39 H 3.742951 3.874245 2.127766 3.615118 4.931720 40 H 5.151446 5.082649 3.426008 5.639109 6.461144 41 H 5.616613 5.716586 3.426120 5.377866 7.018625 42 H 5.077129 2.872910 3.899631 6.379129 5.602052 43 H 4.946339 5.438189 7.182979 5.796189 3.496994 44 H 6.482404 4.455074 5.010485 7.271746 6.979129 45 H 6.352351 6.865286 8.598274 6.900666 4.858527 46 H 4.548556 5.164761 6.182666 4.602076 3.699439 47 H 8.294704 8.709967 10.413198 8.642017 6.871814 48 H 7.030915 7.466403 8.549208 6.963452 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630005 6.807179 0.000000 19 C 1.384363 2.782145 7.988791 0.000000 20 C 2.756790 1.390762 8.141355 2.423641 0.000000 21 C 3.714420 4.289731 6.801751 4.473743 4.969026 22 C 6.646064 7.284090 1.372708 7.997423 8.548293 23 C 2.368036 2.386078 8.637659 1.386769 1.385813 24 C 7.901091 7.784277 1.469617 9.252405 9.152958 25 C 4.857972 4.332344 7.233977 5.526184 5.056871 26 C 9.115671 9.143700 2.510216 10.480819 10.508667 27 C 8.093069 7.557330 2.478433 9.395457 8.929853 28 C 10.307752 10.134309 3.778591 11.665636 11.512532 29 C 9.412028 8.723534 3.757901 10.697283 10.085676 30 C 10.446920 9.952364 4.270877 11.770316 11.326913 31 C 11.791065 11.168581 5.700056 13.099985 12.533398 32 H 2.737663 3.837114 4.307424 3.962273 4.801893 33 H 4.133947 4.488784 3.596651 5.466076 5.744832 34 H 2.891818 4.132062 4.747553 4.171619 5.127129 35 H 4.570471 3.837342 4.077919 5.591390 4.993585 36 H 3.384769 2.985130 5.338998 4.164536 3.833079 37 H 4.554602 4.616771 4.296720 5.514036 5.563904 38 H 4.020755 2.915576 4.908680 5.078327 4.234399 39 H 3.349589 1.084259 6.596227 3.866306 2.150505 40 H 2.152655 3.865446 8.640542 1.083350 3.409542 41 H 3.840760 2.165719 8.911888 3.398744 1.084071 42 H 3.636435 4.776058 7.073108 4.322408 5.333922 43 H 7.563847 8.323450 2.218187 8.904282 9.574158 44 H 5.746582 4.884021 7.942170 6.309431 5.514152 45 H 9.242911 9.538830 2.743591 10.610031 10.877455 46 H 7.324395 6.592442 2.662020 8.582377 7.954140 47 H 11.242289 11.166726 4.655877 12.608756 12.543521 48 H 9.749153 8.803116 4.626057 10.979848 10.132389 21 22 23 24 25 21 C 0.000000 22 C 6.856618 0.000000 23 C 5.027907 8.836933 0.000000 24 C 7.787412 2.539048 9.789188 0.000000 25 C 2.085868 7.650964 5.590514 7.917894 0.000000 26 C 8.848109 3.031420 11.092074 1.401956 9.051543 27 C 7.923639 3.772246 9.741360 1.401714 7.697020 28 C 9.877340 4.413750 12.193214 2.423510 9.866040 29 C 9.055664 4.954799 10.973654 2.423491 8.635138 30 C 9.976544 5.219106 12.145579 2.801503 9.681273 31 C 11.199315 6.624802 13.414721 4.230702 10.752663 32 H 4.928899 4.214642 4.827462 5.685282 6.023751 33 H 3.209970 3.808734 6.128323 4.610680 3.867730 34 H 2.647307 4.569327 5.117020 6.005612 4.132810 35 H 6.379161 4.855175 5.742093 4.875785 6.502386 36 H 6.126879 5.779574 4.328568 6.383515 6.555508 37 H 6.988792 4.638182 5.938277 5.353289 7.576501 38 H 3.680182 5.649358 5.132898 5.589728 3.148863 39 H 4.686693 7.264705 3.374555 7.403910 4.290615 40 H 4.977121 8.498065 2.161358 9.968090 6.266643 41 H 5.762181 9.422128 2.143135 9.827700 5.533404 42 H 1.081279 6.921040 5.115346 8.175752 3.145668 43 H 7.592582 1.080552 9.807617 2.948251 8.455355 44 H 3.131122 8.473477 6.180151 8.485026 1.081269 45 H 9.019542 2.736431 11.338947 2.163181 9.450080 46 H 7.300097 4.031004 8.831036 2.144392 6.966531 47 H 10.741963 5.077026 13.186275 3.407542 10.790492 48 H 9.367824 5.896310 11.124337 3.407547 8.717615 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131719 8.072742 7.510002 8.386002 33 H 5.703826 4.896866 6.796913 6.133199 6.987149 34 H 7.040968 6.451399 8.255438 7.757315 8.577445 35 H 6.207853 4.664887 7.145782 5.849081 6.997467 36 H 7.674457 6.346996 8.729946 7.584144 8.696130 37 H 6.505764 5.547741 7.602098 6.796653 7.734558 38 H 6.919735 5.225771 7.767028 6.298229 7.501591 39 H 8.792641 6.997608 9.675237 8.071272 9.359613 40 H 11.137690 10.219856 12.371586 11.549127 12.566167 41 H 11.208169 9.474959 12.139388 10.552936 11.846581 42 H 9.168365 8.474644 10.279036 9.663547 10.509782 43 H 2.925932 4.318184 4.261152 5.319274 5.301287 44 H 9.617396 8.113498 10.319579 8.928775 10.008071 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302534 3.269919 0.000000 34 H 9.937633 2.607887 1.781051 0.000000 35 H 8.238936 3.058901 4.231628 4.727257 0.000000 36 H 9.973942 2.502294 4.707789 4.531773 1.776983 37 H 9.043409 2.480501 4.849415 4.872997 1.774873 38 H 8.666327 4.031617 2.575997 3.457050 3.462729 39 H 10.507101 4.290947 4.522607 4.588535 3.514730 40 H 13.922611 4.492901 6.144048 4.650470 6.467531 41 H 12.990130 5.778977 6.599614 6.129392 5.550848 42 H 11.779480 4.885478 3.598459 2.547987 6.810829 43 H 6.636513 5.149126 4.649642 5.350338 5.912328 44 H 10.981529 6.956382 4.760066 5.184858 7.099870 45 H 4.581505 6.841120 5.911986 7.062823 6.674331 46 H 4.600254 5.557910 4.405738 5.942709 3.805776 47 H 2.671529 8.953386 7.688232 9.097369 8.165962 48 H 2.673887 8.037977 6.623082 8.282088 6.066563 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969681 4.804739 0.000000 39 H 3.118177 4.670084 2.432359 0.000000 40 H 4.977632 6.169026 6.054523 4.949560 0.000000 41 H 4.493117 6.262725 4.787556 2.503785 4.296846 42 H 6.390134 7.160926 4.508419 5.347933 4.604120 43 H 6.817051 5.601259 6.642720 8.325660 9.336509 44 H 7.238827 8.323603 3.674287 4.678563 7.084049 45 H 7.987601 6.718164 7.449228 9.299771 11.177816 46 H 5.511980 4.933215 4.312675 5.976710 9.459303 47 H 9.717381 8.516751 8.798568 10.733984 13.276864 48 H 7.828202 7.209789 6.383677 8.044732 11.889725 41 42 43 44 45 41 H 0.000000 42 H 6.216106 0.000000 43 H 10.467251 7.585167 0.000000 44 H 5.802063 4.162224 9.279739 0.000000 45 H 11.648120 9.216778 2.267008 10.098641 0.000000 46 H 8.453408 7.915373 4.784090 7.358566 4.293678 47 H 13.191749 11.096638 4.714174 11.250879 2.456485 48 H 10.495469 10.065988 6.340640 8.890967 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757733 0.0628112 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1736096487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1619 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1448 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000092 -0.000000946 -0.000000792 2 9 0.000000047 -0.000000848 -0.000000427 3 9 0.000000030 0.000000124 -0.000000238 4 8 -0.000000093 0.000000407 0.000000076 5 7 -0.000000103 -0.000000401 0.000000836 6 7 0.000000108 0.000000019 -0.000000342 7 7 -0.000000199 -0.000000023 0.000000918 8 7 -0.000000194 -0.000000476 0.000001374 9 7 -0.000000053 0.000001165 0.000000269 10 6 0.000000116 -0.000000115 -0.000000000 11 6 0.000000038 -0.000000037 -0.000000467 12 6 -0.000000073 -0.000000400 0.000000353 13 6 -0.000000012 0.000000027 -0.000000225 14 6 0.000000163 0.000000202 -0.000000957 15 6 0.000000080 -0.000000422 -0.000000416 16 6 0.000000000 -0.000000522 0.000000063 17 6 -0.000000026 0.000000476 -0.000000041 18 6 -0.000000023 -0.000000291 -0.000000379 19 6 0.000000182 -0.000000370 -0.000000183 20 6 -0.000000074 0.000000498 -0.000000038 21 6 -0.000000085 -0.000000712 0.000001202 22 6 0.000000243 -0.000000754 -0.000000470 23 6 0.000000023 0.000000138 -0.000000412 24 6 0.000000100 0.000000044 -0.000000180 25 6 -0.000000232 0.000000038 0.000001711 26 6 0.000000091 -0.000000211 -0.000000289 27 6 -0.000000031 0.000000595 -0.000000125 28 6 -0.000000043 0.000000078 -0.000000069 29 6 -0.000000009 0.000000810 0.000000084 30 6 0.000000015 0.000000628 -0.000000041 31 6 -0.000000175 0.000000859 0.000000198 32 1 0.000000128 -0.000000449 -0.000000731 33 1 -0.000000049 -0.000000436 0.000000447 34 1 -0.000000023 -0.000000899 0.000000239 35 1 0.000000097 0.000000661 -0.000000758 36 1 0.000000119 0.000000430 -0.000000947 37 1 0.000000164 0.000000237 -0.000001275 38 1 -0.000000076 0.000000475 0.000000525 39 1 -0.000000020 0.000000789 0.000000117 40 1 0.000000063 -0.000000731 -0.000000395 41 1 -0.000000034 0.000000881 0.000000010 42 1 -0.000000140 -0.000001065 0.000001006 43 1 0.000000126 -0.000001016 -0.000000542 44 1 -0.000000264 0.000000231 0.000001795 45 1 0.000000075 -0.000000563 -0.000000446 46 1 -0.000000020 0.000000697 -0.000000045 47 1 0.000000042 -0.000000054 -0.000000178 48 1 -0.000000088 0.000001229 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001795 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000038 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= -5.46D-12 DEPred=-9.44D-12 R= 5.78D-01 Trust test= 5.78D-01 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.42937912D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390893D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 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 0.000136 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-8.459228D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740238 -1.726737 2.571932 2 9 0 -3.562983 -1.071725 1.753733 3 9 0 -7.004193 -1.083820 -1.411494 4 8 0 -0.860877 0.258421 -1.269412 5 7 0 -2.103436 2.031830 0.710578 6 7 0 1.541892 -1.033034 0.241345 7 7 0 -1.798955 2.729493 -0.403095 8 7 0 -3.482870 3.731125 0.711413 9 7 0 8.620901 0.986239 -1.665584 10 6 0 -1.547673 -0.221134 -0.144940 11 6 0 -0.889170 -1.576771 0.259132 12 6 0 -1.407272 0.798715 1.007974 13 6 0 -3.027267 -0.455959 -0.471874 14 6 0 -0.801486 -2.524478 -0.938166 15 6 0 0.471839 -1.400771 0.874598 16 6 0 -3.961824 -0.867179 0.477996 17 6 0 -3.505989 -0.269881 -1.770081 18 6 0 2.641010 -0.979584 1.066897 19 6 0 -5.299326 -1.084661 0.194710 20 6 0 -4.839765 -0.476107 -2.105833 21 6 0 -3.110400 2.639881 1.357014 22 6 0 2.392177 -1.322885 2.372483 23 6 0 -5.716759 -0.880293 -1.111855 24 6 0 3.933572 -0.568408 0.501219 25 6 0 -2.655841 3.736680 -0.357995 26 6 0 5.117449 -0.612715 1.250854 27 6 0 3.990421 -0.117231 -0.824680 28 6 0 6.322801 -0.213583 0.698917 29 6 0 5.191538 0.283517 -1.386916 30 6 0 6.367416 0.238946 -0.627053 31 6 0 7.609976 0.651031 -1.200503 32 1 0 -1.538714 -2.019648 1.021256 33 1 0 -0.345888 1.022463 1.144160 34 1 0 -1.815367 0.405586 1.939293 35 1 0 -0.137770 -2.106999 -1.696574 36 1 0 -1.789402 -2.680586 -1.379118 37 1 0 -0.406968 -3.493561 -0.621792 38 1 0 -1.036869 1.216793 -1.329816 39 1 0 -2.794842 0.038102 -2.528392 40 1 0 -5.988628 -1.401944 0.967913 41 1 0 -5.200519 -0.328861 -3.117459 42 1 0 -3.527669 2.261444 2.279963 43 1 0 3.074636 -1.355153 3.209622 44 1 0 -2.674804 4.499365 -1.124216 45 1 0 5.104022 -0.969972 2.275520 46 1 0 3.073658 -0.085945 -1.403038 47 1 0 7.234552 -0.252400 1.285445 48 1 0 5.227024 0.633211 -2.413308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429019 0.000000 3 F 8.732539 4.675545 0.000000 4 O 4.610894 4.267326 6.289843 0.000000 5 N 5.067341 3.584760 6.182870 2.934159 0.000000 6 N 2.560373 5.324338 8.704598 3.118260 4.785602 7 N 5.929273 4.713063 6.530905 2.781491 1.348967 8 N 7.147337 4.915304 6.331678 4.781023 2.188708 9 N 9.349953 12.820841 15.763668 9.517919 11.034074 10 C 3.857820 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104542 6.358262 2.388551 3.834090 12 C 3.665470 2.949880 6.381480 2.403529 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905297 14 C 3.915877 4.121004 6.385382 2.803173 5.017308 15 C 1.749067 4.142577 7.824176 3.020899 4.294379 16 C 5.218505 1.352190 3.587912 3.733133 3.451370 17 C 6.245474 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242577 9.959077 4.387962 5.630750 19 C 6.522252 2.333582 2.342320 4.862854 4.493590 20 C 7.387963 4.108672 2.352906 4.131668 4.659337 21 C 5.947335 3.760085 6.057409 4.198787 1.342230 22 C 1.712244 5.992485 10.132492 5.132864 5.850348 23 C 7.481949 3.589845 1.337420 4.990098 4.985763 24 C 3.978311 7.617116 11.115701 5.177405 6.576514 25 C 7.068717 5.329452 6.576872 4.018814 2.086508 26 C 4.705983 8.707094 12.419510 6.546068 7.708871 27 C 4.969022 8.038233 11.052609 4.886102 6.641579 28 C 6.079707 9.978867 13.521091 7.463400 8.720291 29 C 6.287104 9.399043 12.272166 6.053608 7.789270 30 C 6.764803 10.295574 13.459754 7.256806 8.761223 31 C 8.190137 11.684623 14.718293 8.480227 9.995459 32 H 2.772005 2.352179 6.055205 3.300942 4.102426 33 H 3.282729 3.886760 7.436451 2.583467 2.072628 34 H 3.387942 2.295875 6.353740 3.350895 2.058493 35 H 4.374430 4.970764 6.948088 2.510093 5.175725 36 H 4.787453 3.943193 5.453875 3.084146 5.164525 37 H 3.825915 4.633448 7.067804 3.834425 5.931540 38 H 5.200589 4.596394 6.395970 0.976268 2.442347 39 H 6.451725 4.489805 4.497199 2.318144 3.865737 40 H 6.925027 2.571052 2.606559 5.835774 5.191507 41 H 8.343610 5.192482 2.594902 4.753175 5.460646 42 H 5.848578 3.374638 6.074855 4.870517 2.131697 43 H 2.448293 6.801319 11.091038 6.176862 6.673028 44 H 8.005522 6.333127 7.070933 4.614869 3.127565 45 H 4.438825 8.683294 12.657642 7.046667 7.962870 46 H 4.892590 7.414982 10.127136 3.951836 5.979519 47 H 6.782687 10.838698 14.515736 8.504364 9.630483 48 H 7.110079 9.875995 12.391711 6.205764 8.090145 6 7 8 9 10 6 N 0.000000 7 N 5.072788 0.000000 8 N 6.940202 2.254099 0.000000 9 N 7.604354 10.639840 12.636683 0.000000 10 C 3.217734 2.972539 4.483155 10.352294 0.000000 11 C 2.491191 4.450861 5.924997 10.035686 1.560337 12 C 3.555362 2.423311 3.604869 10.380141 1.545644 13 C 4.660355 3.414760 4.374862 11.797656 1.533371 14 C 3.017793 5.374520 7.003106 10.081450 2.547822 15 C 1.296632 4.883450 6.480949 8.863269 2.551359 16 C 5.511298 4.288400 4.629069 12.897870 2.575567 17 C 5.487198 3.711989 4.708120 12.192219 2.545282 18 C 1.375665 5.969206 7.734278 6.862216 4.425931 19 C 6.841572 5.211309 5.172842 14.195845 3.864705 20 C 6.822387 4.735158 5.242027 13.547022 3.840311 21 C 6.031488 2.196794 1.321494 12.226775 3.589344 22 C 2.312736 6.456872 7.925802 7.773997 4.803509 23 C 7.385289 5.374206 5.438727 14.469244 4.330207 24 C 2.450213 6.675013 8.575183 5.392867 5.530115 25 C 6.382034 1.323146 1.351902 11.680738 4.115546 26 C 3.739035 7.857643 9.650152 4.830780 6.820955 27 C 2.823189 6.465172 8.545144 4.833850 5.580621 28 C 4.872162 8.708562 10.569392 3.508802 7.915587 29 C 4.207666 7.471124 9.567358 3.511695 6.871255 30 C 5.065346 8.540644 10.536363 2.591367 7.943095 31 C 6.460390 9.668705 11.670202 1.162168 9.259450 32 H 3.327432 4.964961 6.078415 10.930335 2.143536 33 H 2.933233 2.723849 4.167106 9.396769 2.156988 34 H 4.027884 3.299636 3.917584 11.056581 2.192821 35 H 2.780323 5.274873 7.146453 9.288885 2.819908 36 H 4.054362 5.497424 6.953286 11.040927 2.762342 37 H 3.255343 6.380585 7.964590 10.132153 3.498196 38 H 3.765671 1.930764 4.058497 9.666355 1.931964 39 H 5.256048 3.571031 4.960659 11.487497 2.702495 40 H 7.574479 6.041671 5.717780 15.035858 4.728089 41 H 7.565549 5.319016 5.839012 13.959551 4.710706 42 H 6.380439 3.225884 2.149958 12.836715 3.995464 43 H 3.356149 7.313546 8.666727 7.746664 5.822785 44 H 7.088916 2.102278 2.147719 11.841794 4.951012 45 H 4.102513 8.277204 9.913700 5.632716 7.117895 46 H 2.438704 5.715674 7.875848 5.656007 4.791428 47 H 5.840027 9.661631 11.448193 3.487801 8.898003 48 H 4.837743 7.602614 9.758237 3.493153 7.195271 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074134 0.000000 15 C 1.504035 2.895960 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839257 4.483234 17 C 3.559972 3.641991 1.396117 3.617958 4.908804 18 C 3.670325 4.422037 5.896725 4.272910 2.218035 19 C 4.437995 4.399612 2.449868 4.856649 5.819667 20 C 4.734102 4.806556 2.440365 4.676213 6.160448 21 C 4.890742 2.532265 3.596661 6.104879 5.421442 22 C 3.911260 4.560580 6.181610 4.754336 2.436683 23 C 5.066586 5.087673 2.796963 5.185886 6.520402 24 C 4.932975 5.536284 7.029426 5.321542 3.579921 25 C 5.633359 3.472238 4.210600 6.555710 6.139631 26 C 6.163797 6.680054 8.326389 6.593970 4.726975 27 C 5.207237 5.773445 7.034710 5.363776 4.112838 28 C 7.352838 7.802198 9.426201 7.666534 5.972774 29 C 6.568497 7.038837 8.302583 6.633442 5.497893 30 C 7.532609 7.964448 9.421627 7.689374 6.300909 31 C 8.906689 9.284931 10.719480 8.994741 7.711610 32 H 1.094934 2.821457 2.624947 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138169 2.571654 34 H 2.758717 1.090160 2.832787 4.230012 3.102872 35 H 2.161141 4.167660 3.546127 1.090867 2.735198 36 H 2.170873 4.236717 2.702659 1.093063 3.439532 37 H 2.163939 4.698977 4.014407 1.093096 2.718687 38 H 3.217230 2.403591 2.737854 3.769072 3.739958 39 H 3.742952 3.874244 2.127765 3.615122 4.931724 40 H 5.151446 5.082649 3.426008 5.639118 6.461141 41 H 5.616616 5.716585 3.426120 5.377875 7.018629 42 H 5.077138 2.872911 3.899652 6.379144 5.602047 43 H 4.946339 5.438189 7.182978 5.796188 3.496994 44 H 6.482404 4.455074 5.010491 7.271747 6.979128 45 H 6.352352 6.865266 8.598269 6.900674 4.858527 46 H 4.548557 5.164720 6.182658 4.602096 3.699439 47 H 8.294706 8.709935 10.413190 8.642031 6.871815 48 H 7.030917 7.466354 8.549197 6.963475 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629997 6.807181 0.000000 19 C 1.384363 2.782145 7.988785 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714440 4.289747 6.801721 4.473764 4.969044 22 C 6.646058 7.284093 1.372708 7.997416 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901081 7.784278 1.469617 9.252398 9.152960 25 C 4.857982 4.332352 7.233955 5.526195 5.056881 26 C 9.115660 9.143701 2.510216 10.480810 10.508669 27 C 8.093058 7.557330 2.478433 9.395450 8.929856 28 C 10.307740 10.134309 3.778591 11.665626 11.512534 29 C 9.412015 8.723533 3.757901 10.697275 10.085679 30 C 10.446906 9.952364 4.270877 11.770306 11.326915 31 C 11.791051 11.168579 5.700055 13.099974 12.533400 32 H 2.737659 3.837110 4.307425 3.962270 4.801890 33 H 4.133946 4.488784 3.596627 5.466075 5.744832 34 H 2.891815 4.132059 4.747533 4.171615 5.127125 35 H 4.570481 3.837356 4.077923 5.591403 4.993602 36 H 3.384780 2.985133 5.339003 4.164550 3.833087 37 H 4.554604 4.616775 4.296734 5.514040 5.563910 38 H 4.020757 2.915576 4.908677 5.078327 4.234399 39 H 3.349589 1.084259 6.596232 3.866306 2.150506 40 H 2.152655 3.865446 8.640534 1.083350 3.409542 41 H 3.840761 2.165719 8.911894 3.398744 1.084071 42 H 3.636462 4.776079 7.073076 4.322438 5.333947 43 H 7.563840 8.323453 2.218187 8.904274 9.574160 44 H 5.746590 4.884027 7.942150 6.309440 5.514159 45 H 9.242901 9.538831 2.743590 10.610022 10.877457 46 H 7.324385 6.592443 2.662021 8.582371 7.954144 47 H 11.242276 11.166726 4.655877 12.608746 12.543523 48 H 9.749140 8.803115 4.626057 10.979840 10.132393 21 22 23 24 25 21 C 0.000000 22 C 6.856606 0.000000 23 C 5.027927 8.836931 0.000000 24 C 7.787364 2.539047 9.789186 0.000000 25 C 2.085868 7.650961 5.590525 7.917853 0.000000 26 C 8.848059 3.031419 11.092072 1.401956 9.051502 27 C 7.923579 3.772246 9.741359 1.401714 7.696962 28 C 9.877278 4.413749 12.193211 2.423510 9.865985 29 C 9.055594 4.954799 10.973653 2.423491 8.635067 30 C 9.976473 5.219105 12.145576 2.801503 9.681204 31 C 11.199235 6.624801 13.414718 4.230702 10.752584 32 H 4.928909 4.214641 4.827458 5.685283 6.023754 33 H 3.209965 3.808732 6.128322 4.610642 3.867729 34 H 2.647307 4.569321 5.117015 6.005583 4.132810 35 H 6.379169 4.855172 5.742109 4.875795 6.502390 36 H 6.126894 5.779574 4.328581 6.383525 6.555511 37 H 6.988801 4.638183 5.938283 5.353313 7.576504 38 H 3.680186 5.649367 5.132898 5.589715 3.148864 39 H 4.686706 7.264712 3.374555 7.403915 4.290621 40 H 4.977142 8.498056 2.161358 9.968080 6.266654 41 H 5.762199 9.422133 2.143135 9.827707 5.533412 42 H 1.081279 6.921023 5.115374 8.175703 3.145668 43 H 7.592570 1.080552 9.807613 2.948251 8.455355 44 H 3.131122 8.473476 6.180159 8.484986 1.081269 45 H 9.019502 2.736430 11.338944 2.163181 9.450050 46 H 7.300040 4.031004 8.831036 2.144392 6.966473 47 H 10.741901 5.077025 13.186272 3.407542 10.790437 48 H 9.367747 5.896310 11.124336 3.407547 8.717534 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807105 6.131721 8.072744 7.510003 8.386004 33 H 5.703792 4.896816 6.796872 6.133146 6.987099 34 H 7.040940 6.451361 8.255404 7.757274 8.577404 35 H 6.207861 4.664905 7.145794 5.849101 6.997484 36 H 7.674467 6.347011 8.729959 7.584161 8.696147 37 H 6.505787 5.547774 7.602126 6.796691 7.734593 38 H 6.919725 5.225747 7.767012 6.298200 7.501567 39 H 8.792646 6.997611 9.675241 8.071275 9.359616 40 H 11.137678 10.219848 12.371574 11.549117 12.566155 41 H 11.208175 9.474967 12.139395 10.552944 11.846588 42 H 9.168311 8.474585 10.278970 9.663476 10.509708 43 H 2.925931 4.318184 4.261150 5.319274 5.301286 44 H 9.617356 8.113439 10.319524 8.928702 10.008001 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302480 3.269920 0.000000 34 H 9.937588 2.607889 1.781051 0.000000 35 H 8.238955 3.058901 4.231621 4.727256 0.000000 36 H 9.973960 2.502295 4.707785 4.531775 1.776983 37 H 9.043447 2.480500 4.849411 4.872996 1.774874 38 H 8.666299 4.031617 2.576000 3.457050 3.462728 39 H 10.507103 4.290943 4.522607 4.588532 3.514743 40 H 13.922598 4.492898 6.144047 4.650467 6.467544 41 H 12.990138 5.778974 6.599614 6.129388 5.550866 42 H 11.779398 4.885492 3.598452 2.547988 6.810841 43 H 6.636511 5.149126 4.649643 5.350334 5.912325 44 H 10.981448 6.956384 4.760066 5.184858 7.099872 45 H 4.581505 6.841121 5.911962 7.062801 6.674335 46 H 4.600254 5.557911 4.405687 5.942671 3.805797 47 H 2.671529 8.953388 7.688193 9.097335 8.165973 48 H 2.673887 8.037979 6.623024 8.282043 6.066587 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969673 4.804738 0.000000 39 H 3.118174 4.670087 2.432358 0.000000 40 H 4.977647 6.169031 6.054523 4.949560 0.000000 41 H 4.493123 6.262732 4.787556 2.503785 4.296846 42 H 6.390157 7.160939 4.508424 5.347949 4.604151 43 H 6.817050 5.601258 6.642732 8.325668 9.336498 44 H 7.238827 8.323604 3.674287 4.678567 7.084058 45 H 7.987608 6.718179 7.449224 9.299776 11.177804 46 H 5.511995 4.933249 4.312646 5.976714 9.459296 47 H 9.717394 8.516779 8.798553 10.733988 13.276851 48 H 7.828221 7.209830 6.383642 8.044734 11.889716 41 42 43 44 45 41 H 0.000000 42 H 6.216129 0.000000 43 H 10.467254 7.585148 0.000000 44 H 5.802070 4.162224 9.279741 0.000000 45 H 11.648124 9.216733 2.267006 10.098613 0.000000 46 H 8.453416 7.915317 4.784090 7.358507 4.293678 47 H 13.191755 11.096571 4.714173 11.250826 2.456485 48 H 10.495478 10.065912 6.340639 8.890882 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757726 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740855466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1621 723. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1448 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000173 -0.000000920 -0.000000490 2 9 0.000000125 -0.000000908 -0.000000207 3 9 0.000000046 0.000000126 -0.000000277 4 8 -0.000000007 0.000000453 0.000000218 5 7 -0.000000152 -0.000000386 0.000000875 6 7 0.000000037 -0.000000019 -0.000000422 7 7 -0.000000105 0.000000117 0.000001271 8 7 -0.000000215 -0.000000484 0.000001677 9 7 -0.000000112 0.000001110 0.000000271 10 6 -0.000000086 0.000000023 -0.000000044 11 6 0.000000132 -0.000000255 -0.000000626 12 6 -0.000000005 -0.000000532 0.000000377 13 6 0.000000035 -0.000000024 0.000000042 14 6 0.000000096 0.000000403 -0.000000872 15 6 0.000000084 -0.000000228 -0.000000567 16 6 0.000000084 -0.000000328 -0.000000501 17 6 -0.000000004 0.000000457 0.000000033 18 6 0.000000153 -0.000000223 -0.000000388 19 6 -0.000000036 -0.000000402 -0.000000384 20 6 0.000000035 0.000000529 -0.000000085 21 6 -0.000000196 -0.000000701 0.000001000 22 6 -0.000000003 -0.000000785 -0.000000533 23 6 0.000000027 0.000000038 -0.000000017 24 6 -0.000000017 0.000000034 -0.000000300 25 6 -0.000000250 -0.000000098 0.000001300 26 6 -0.000000005 -0.000000162 -0.000000268 27 6 -0.000000002 0.000000494 -0.000000000 28 6 0.000000080 0.000000123 -0.000000209 29 6 -0.000000081 0.000000842 0.000000037 30 6 -0.000000070 0.000000591 0.000000083 31 6 0.000000034 0.000000929 0.000000139 32 1 0.000000126 -0.000000515 -0.000000685 33 1 -0.000000046 -0.000000481 0.000000422 34 1 0.000000027 -0.000000807 0.000000208 35 1 0.000000082 0.000000611 -0.000000764 36 1 0.000000136 0.000000406 -0.000000961 37 1 0.000000211 0.000000185 -0.000001295 38 1 -0.000000110 0.000000414 0.000000513 39 1 -0.000000075 0.000000803 0.000000080 40 1 0.000000118 -0.000000714 -0.000000409 41 1 -0.000000039 0.000000882 -0.000000015 42 1 -0.000000061 -0.000001093 0.000000904 43 1 0.000000121 -0.000001074 -0.000000518 44 1 -0.000000304 0.000000306 0.000001792 45 1 0.000000098 -0.000000583 -0.000000391 46 1 -0.000000028 0.000000719 -0.000000043 47 1 0.000000022 -0.000000084 -0.000000174 48 1 -0.000000074 0.000001213 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001792 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000035 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= 2.73D-11 DEPred=-8.46D-12 R=-3.23D+00 Trust test=-3.23D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.33841852D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 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-0.00000 -3.13561 D102 0.01473 -0.00000 0.00000 -0.00000 -0.00000 0.01473 D103 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D112 -0.00704 -0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14036 0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.635570D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726691 2.571944 2 9 0 -3.562991 -1.071734 1.753725 3 9 0 -7.004177 -1.083844 -1.411526 4 8 0 -0.860874 0.258450 -1.269392 5 7 0 -2.103464 2.031835 0.710599 6 7 0 1.541900 -1.033023 0.241348 7 7 0 -1.798978 2.729511 -0.403064 8 7 0 -3.482929 3.731104 0.711424 9 7 0 8.620923 0.986165 -1.665614 10 6 0 -1.547674 -0.221118 -0.144929 11 6 0 -0.889164 -1.576753 0.259138 12 6 0 -1.407289 0.798725 1.007992 13 6 0 -3.027263 -0.455952 -0.471874 14 6 0 -0.801474 -2.524455 -0.938163 15 6 0 0.471845 -1.400746 0.874605 16 6 0 -3.961824 -0.867185 0.477987 17 6 0 -3.505978 -0.269872 -1.770084 18 6 0 2.641017 -0.979567 1.066900 19 6 0 -5.299322 -1.084678 0.194691 20 6 0 -4.839750 -0.476109 -2.105847 21 6 0 -3.110450 2.639862 1.357023 22 6 0 2.392182 -1.322848 2.372490 23 6 0 -5.716747 -0.880308 -1.111876 24 6 0 3.933582 -0.568408 0.501216 25 6 0 -2.655884 3.736682 -0.357971 26 6 0 5.117459 -0.612715 1.250850 27 6 0 3.990433 -0.117248 -0.824690 28 6 0 6.322814 -0.213600 0.698906 29 6 0 5.191554 0.283481 -1.386932 30 6 0 6.367432 0.238910 -0.627070 31 6 0 7.609996 0.650974 -1.200527 32 1 0 -1.538705 -2.019636 1.021261 33 1 0 -0.345908 1.022483 1.144184 34 1 0 -1.815384 0.405588 1.939308 35 1 0 -0.137763 -2.106967 -1.696571 36 1 0 -1.789389 -2.680571 -1.379113 37 1 0 -0.406945 -3.493535 -0.621794 38 1 0 -1.036874 1.216820 -1.329793 39 1 0 -2.794829 0.038121 -2.528388 40 1 0 -5.988626 -1.401970 0.967887 41 1 0 -5.200498 -0.328861 -3.117474 42 1 0 -3.527727 2.261410 2.279962 43 1 0 3.074640 -1.355109 3.209630 44 1 0 -2.674849 4.499372 -1.124187 45 1 0 5.104030 -0.969957 2.275521 46 1 0 3.073670 -0.085962 -1.403046 47 1 0 7.234566 -0.252418 1.285434 48 1 0 5.227042 0.633162 -2.413328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429024 0.000000 3 F 8.732542 4.675546 0.000000 4 O 4.610880 4.267325 6.289843 0.000000 5 N 5.067324 3.584755 6.182869 2.934159 0.000000 6 N 2.560374 5.324349 8.704596 3.118262 4.785627 7 N 5.929253 4.713061 6.530909 2.781494 1.348967 8 N 7.147323 4.915288 6.331654 4.781018 2.188708 9 N 9.349954 12.820865 15.763668 9.517932 11.034142 10 C 3.857811 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358260 2.388550 3.834090 12 C 3.665454 2.949879 6.381481 2.403528 1.446949 13 C 5.007364 2.370545 4.134372 2.416537 2.905294 14 C 3.915886 4.121000 6.385371 2.803177 5.017307 15 C 1.749068 4.142583 7.824175 3.020893 4.294383 16 C 5.218508 1.352190 3.587912 3.733132 3.451366 17 C 6.245470 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242591 9.959078 4.387959 5.630771 19 C 6.522257 2.333582 2.342320 4.862855 4.493587 20 C 7.387962 4.108671 2.352906 4.131669 4.659336 21 C 5.947322 3.760068 6.057389 4.198782 1.342230 22 C 1.712244 5.992496 10.132495 5.132853 5.850351 23 C 7.481951 3.589845 1.337420 4.990099 4.985761 24 C 3.978312 7.617133 11.115701 5.177407 6.576551 25 C 7.068699 5.329443 6.576861 4.018812 2.086508 26 C 4.705983 8.707112 12.419512 6.546069 7.708907 27 C 4.969022 8.038251 11.052608 4.886112 6.641630 28 C 6.079707 9.978887 13.521093 7.463404 8.720337 29 C 6.287104 9.399063 12.272165 6.053620 7.789329 30 C 6.764804 10.295595 13.459754 7.256815 8.761280 31 C 8.190138 11.684646 14.718293 8.480239 9.995522 32 H 2.772008 2.352181 6.055208 3.300943 4.102424 33 H 3.282709 3.886761 7.436452 2.583463 2.072628 34 H 3.387928 2.295877 6.353745 3.350894 2.058493 35 H 4.374440 4.970759 6.948070 2.510094 5.175725 36 H 4.787460 3.943184 5.453861 3.084157 5.164524 37 H 3.825930 4.633448 7.067797 3.834426 5.931539 38 H 5.200572 4.596393 6.395971 0.976267 2.442348 39 H 6.451719 4.489805 4.497198 2.318146 3.865737 40 H 6.925034 2.571051 2.606560 5.835774 5.191503 41 H 8.343607 5.192482 2.594902 4.753175 5.460645 42 H 5.848568 3.374613 6.074826 4.870510 2.131696 43 H 2.448292 6.801331 11.091042 6.176850 6.673028 44 H 8.005503 6.333119 7.070923 4.614869 3.127565 45 H 4.438825 8.683310 12.657644 7.046664 7.962895 46 H 4.892590 7.415000 10.127134 3.951850 5.979572 47 H 6.782687 10.838718 14.515738 8.504367 9.630527 48 H 7.110080 9.876015 12.391708 6.205781 8.090211 6 7 8 9 10 6 N 0.000000 7 N 5.072809 0.000000 8 N 6.940229 2.254099 0.000000 9 N 7.604354 10.639907 12.636781 0.000000 10 C 3.217743 2.972541 4.483147 10.352313 0.000000 11 C 2.491190 4.450863 5.924992 10.035684 1.560337 12 C 3.555384 2.423311 3.604869 10.380189 1.545644 13 C 4.660359 3.414762 4.374845 11.797668 1.533370 14 C 3.017783 5.374524 7.003097 10.081428 2.547822 15 C 1.296631 4.883452 6.480953 8.863269 2.551358 16 C 5.511304 4.288400 4.629049 12.897885 2.575567 17 C 5.487196 3.711993 4.708102 12.192221 2.545282 18 C 1.375665 5.969222 7.734307 6.862216 4.425936 19 C 6.841576 5.211311 5.172819 14.195857 3.864704 20 C 6.822384 4.735162 5.242005 13.547020 3.840310 21 C 6.031515 2.196793 1.321494 12.226862 3.589336 22 C 2.312736 6.456868 7.925812 7.773998 4.803506 23 C 7.385289 5.374209 5.438703 14.469248 4.330207 24 C 2.450212 6.675046 8.575233 5.392867 5.530125 25 C 6.382058 1.323146 1.351902 11.680824 4.115543 26 C 3.739035 7.857672 9.650203 4.830780 6.820964 27 C 2.823189 6.465222 8.545210 4.833850 5.580636 28 C 4.872162 8.708602 10.569458 3.508803 7.915599 29 C 4.207666 7.471184 9.567437 3.511695 6.871273 30 C 5.065346 8.540699 10.536442 2.591367 7.943110 31 C 6.460390 9.668767 11.670293 1.162167 9.259468 32 H 3.327431 4.964962 6.078406 10.930333 2.143536 33 H 2.933264 2.723846 4.167111 9.396826 2.156988 34 H 4.027906 3.299636 3.917584 11.056628 2.192822 35 H 2.780315 5.274877 7.146444 9.288864 2.819907 36 H 4.054355 5.497431 6.953273 11.040907 2.762345 37 H 3.255323 6.380588 7.964582 10.132111 3.498197 38 H 3.765681 1.930767 4.058494 9.666386 1.931964 39 H 5.256045 3.571037 4.960645 11.487496 2.702495 40 H 7.574483 6.041672 5.717757 15.035872 4.728089 41 H 7.565543 5.319022 5.838991 13.959543 4.710706 42 H 6.380466 3.225883 2.149958 12.836803 3.995453 43 H 3.356148 7.313538 8.666735 7.746665 5.822782 44 H 7.088939 2.102278 2.147719 11.841884 4.951010 45 H 4.102513 8.277222 9.913740 5.632717 7.117901 46 H 2.438704 5.715729 7.875911 5.656007 4.791446 47 H 5.840026 9.661669 11.448259 3.487802 8.898014 48 H 4.837742 7.602684 9.758326 3.493153 7.195291 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074129 0.000000 15 C 1.504035 2.895964 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839250 4.483237 17 C 3.559971 3.641992 1.396117 3.617952 4.908801 18 C 3.670325 4.422055 5.896728 4.272903 2.218035 19 C 4.437994 4.399613 2.449868 4.856640 5.819669 20 C 4.734100 4.806557 2.440365 4.676204 6.160445 21 C 4.890737 2.532265 3.596644 6.104869 5.421446 22 C 3.911260 4.560581 6.181610 4.754337 2.436683 23 C 5.066585 5.087674 2.796963 5.185876 6.520401 24 C 4.932974 5.536314 7.029432 5.321530 3.579920 25 C 5.633357 3.472238 4.210591 6.555707 6.139634 26 C 6.163796 6.680081 8.326395 6.593959 4.726975 27 C 5.207236 5.773485 7.034719 5.363757 4.112838 28 C 7.352836 7.802232 9.426209 7.666520 5.972774 29 C 6.568496 7.038882 8.302593 6.633421 5.497893 30 C 7.532608 7.964490 9.421636 7.689355 6.300909 31 C 8.906688 9.284977 10.719492 8.994720 7.711610 32 H 1.094934 2.821455 2.624951 2.153531 2.108754 33 H 2.799011 1.093227 3.462237 4.138173 2.571660 34 H 2.758719 1.090160 2.832790 4.230012 3.102878 35 H 2.161141 4.167662 3.546117 1.090867 2.735199 36 H 2.170873 4.236717 2.702655 1.093063 3.439531 37 H 2.163939 4.698978 4.014405 1.093096 2.718685 38 H 3.217230 2.403591 2.737854 3.769075 3.739954 39 H 3.742951 3.874245 2.127766 3.615118 4.931720 40 H 5.151446 5.082649 3.426008 5.639109 6.461144 41 H 5.616613 5.716586 3.426120 5.377866 7.018625 42 H 5.077129 2.872910 3.899631 6.379129 5.602052 43 H 4.946339 5.438188 7.182978 5.796190 3.496994 44 H 6.482404 4.455074 5.010484 7.271746 6.979129 45 H 6.352351 6.865285 8.598274 6.900667 4.858527 46 H 4.548556 5.164762 6.182666 4.602076 3.699439 47 H 8.294704 8.709967 10.413198 8.642017 6.871815 48 H 7.030915 7.466404 8.549209 6.963451 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630005 6.807179 0.000000 19 C 1.384363 2.782145 7.988791 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714420 4.289731 6.801751 4.473743 4.969026 22 C 6.646064 7.284090 1.372708 7.997423 8.548293 23 C 2.368036 2.386078 8.637659 1.386769 1.385813 24 C 7.901091 7.784277 1.469617 9.252405 9.152958 25 C 4.857972 4.332343 7.233977 5.526184 5.056871 26 C 9.115671 9.143700 2.510216 10.480819 10.508667 27 C 8.093069 7.557330 2.478433 9.395457 8.929854 28 C 10.307752 10.134309 3.778591 11.665636 11.512532 29 C 9.412028 8.723535 3.757900 10.697283 10.085676 30 C 10.446920 9.952365 4.270877 11.770316 11.326914 31 C 11.791065 11.168582 5.700056 13.099985 12.533399 32 H 2.737663 3.837114 4.307424 3.962273 4.801893 33 H 4.133947 4.488784 3.596651 5.466076 5.744832 34 H 2.891819 4.132062 4.747553 4.171619 5.127129 35 H 4.570471 3.837342 4.077919 5.591390 4.993585 36 H 3.384769 2.985130 5.338998 4.164536 3.833079 37 H 4.554602 4.616771 4.296720 5.514036 5.563904 38 H 4.020755 2.915576 4.908680 5.078327 4.234399 39 H 3.349589 1.084259 6.596227 3.866306 2.150505 40 H 2.152655 3.865446 8.640542 1.083350 3.409542 41 H 3.840760 2.165719 8.911889 3.398744 1.084071 42 H 3.636435 4.776058 7.073108 4.322408 5.333922 43 H 7.563846 8.323450 2.218187 8.904282 9.574158 44 H 5.746582 4.884020 7.942170 6.309431 5.514152 45 H 9.242911 9.538830 2.743591 10.610031 10.877455 46 H 7.324396 6.592443 2.662020 8.582377 7.954141 47 H 11.242289 11.166726 4.655877 12.608756 12.543521 48 H 9.749154 8.803117 4.626057 10.979849 10.132390 21 22 23 24 25 21 C 0.000000 22 C 6.856617 0.000000 23 C 5.027907 8.836933 0.000000 24 C 7.787412 2.539048 9.789188 0.000000 25 C 2.085868 7.650963 5.590514 7.917895 0.000000 26 C 8.848108 3.031419 11.092074 1.401956 9.051543 27 C 7.923640 3.772246 9.741360 1.401714 7.697022 28 C 9.877340 4.413750 12.193214 2.423510 9.866040 29 C 9.055666 4.954799 10.973654 2.423491 8.635140 30 C 9.976545 5.219106 12.145579 2.801503 9.681274 31 C 11.199316 6.624802 13.414722 4.230702 10.752664 32 H 4.928899 4.214642 4.827462 5.685282 6.023751 33 H 3.209970 3.808733 6.128323 4.610680 3.867730 34 H 2.647307 4.569327 5.117020 6.005612 4.132810 35 H 6.379161 4.855175 5.742093 4.875785 6.502386 36 H 6.126879 5.779574 4.328568 6.383515 6.555507 37 H 6.988792 4.638182 5.938277 5.353288 7.576501 38 H 3.680182 5.649357 5.132898 5.589728 3.148863 39 H 4.686693 7.264705 3.374555 7.403911 4.290615 40 H 4.977121 8.498065 2.161358 9.968090 6.266643 41 H 5.762181 9.422128 2.143135 9.827701 5.533403 42 H 1.081279 6.921039 5.115346 8.175753 3.145668 43 H 7.592581 1.080552 9.807617 2.948251 8.455354 44 H 3.131122 8.473476 6.180150 8.485027 1.081269 45 H 9.019541 2.736431 11.338947 2.163181 9.450080 46 H 7.300099 4.031004 8.831036 2.144392 6.966533 47 H 10.741963 5.077026 13.186275 3.407542 10.790492 48 H 9.367826 5.896310 11.124338 3.407547 8.717618 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453296 1.429200 32 H 6.807104 6.131719 8.072742 7.510001 8.386002 33 H 5.703826 4.896867 6.796913 6.133200 6.987150 34 H 7.040968 6.451399 8.255438 7.757316 8.577445 35 H 6.207853 4.664886 7.145782 5.849080 6.997467 36 H 7.674457 6.346996 8.729946 7.584143 8.696130 37 H 6.505764 5.547740 7.602097 6.796652 7.734557 38 H 6.919735 5.225772 7.767029 6.298230 7.501592 39 H 8.792641 6.997608 9.675237 8.071272 9.359614 40 H 11.137689 10.219857 12.371586 11.549127 12.566167 41 H 11.208170 9.474959 12.139389 10.552937 11.846581 42 H 9.168365 8.474645 10.279036 9.663548 10.509782 43 H 2.925932 4.318184 4.261152 5.319274 5.301287 44 H 9.617396 8.113499 10.319579 8.928777 10.008072 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302535 3.269919 0.000000 34 H 9.937633 2.607887 1.781051 0.000000 35 H 8.238936 3.058901 4.231628 4.727257 0.000000 36 H 9.973942 2.502294 4.707789 4.531773 1.776983 37 H 9.043408 2.480501 4.849415 4.872997 1.774873 38 H 8.666328 4.031618 2.575997 3.457050 3.462729 39 H 10.507102 4.290947 4.522607 4.588535 3.514730 40 H 13.922611 4.492901 6.144048 4.650470 6.467531 41 H 12.990131 5.778977 6.599614 6.129392 5.550848 42 H 11.779481 4.885478 3.598459 2.547987 6.810829 43 H 6.636513 5.149127 4.649641 5.350337 5.912329 44 H 10.981531 6.956382 4.760066 5.184858 7.099870 45 H 4.581505 6.841120 5.911985 7.062822 6.674331 46 H 4.600254 5.557910 4.405740 5.942710 3.805774 47 H 2.671529 8.953386 7.688231 9.097368 8.165962 48 H 2.673887 8.037977 6.623083 8.282089 6.066562 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969681 4.804739 0.000000 39 H 3.118177 4.670084 2.432359 0.000000 40 H 4.977632 6.169027 6.054523 4.949560 0.000000 41 H 4.493117 6.262725 4.787556 2.503785 4.296846 42 H 6.390135 7.160926 4.508419 5.347933 4.604120 43 H 6.817052 5.601260 6.642720 8.325660 9.336509 44 H 7.238827 8.323602 3.674287 4.678563 7.084048 45 H 7.987602 6.718164 7.449227 9.299771 11.177816 46 H 5.511979 4.933213 4.312677 5.976711 9.459303 47 H 9.717381 8.516751 8.798568 10.733984 13.276864 48 H 7.828201 7.209787 6.383678 8.044733 11.889726 41 42 43 44 45 41 H 0.000000 42 H 6.216106 0.000000 43 H 10.467250 7.585166 0.000000 44 H 5.802063 4.162224 9.279738 0.000000 45 H 11.648120 9.216777 2.267008 10.098640 0.000000 46 H 8.453408 7.915374 4.784090 7.358568 4.293678 47 H 13.191749 11.096637 4.714174 11.250879 2.456485 48 H 10.495470 10.065989 6.340640 8.890970 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757734 0.0628112 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1736218298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1634 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3214 621. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000096 -0.000000968 -0.000000784 2 9 0.000000047 -0.000000851 -0.000000424 3 9 0.000000023 0.000000124 -0.000000241 4 8 -0.000000080 0.000000407 0.000000080 5 7 -0.000000090 -0.000000416 0.000000839 6 7 0.000000098 0.000000009 -0.000000352 7 7 -0.000000240 -0.000000046 0.000000916 8 7 -0.000000229 -0.000000493 0.000001334 9 7 -0.000000071 0.000001158 0.000000280 10 6 0.000000103 -0.000000101 0.000000008 11 6 0.000000044 -0.000000044 -0.000000466 12 6 -0.000000069 -0.000000395 0.000000343 13 6 -0.000000018 0.000000023 -0.000000233 14 6 0.000000163 0.000000200 -0.000000959 15 6 0.000000096 -0.000000394 -0.000000416 16 6 0.000000011 -0.000000512 0.000000055 17 6 -0.000000027 0.000000477 -0.000000037 18 6 -0.000000046 -0.000000298 -0.000000383 19 6 0.000000175 -0.000000371 -0.000000181 20 6 -0.000000068 0.000000500 -0.000000039 21 6 -0.000000056 -0.000000704 0.000001198 22 6 0.000000229 -0.000000745 -0.000000458 23 6 0.000000027 0.000000136 -0.000000415 24 6 0.000000094 0.000000039 -0.000000183 25 6 -0.000000198 0.000000085 0.000001746 26 6 0.000000123 -0.000000205 -0.000000282 27 6 -0.000000027 0.000000603 -0.000000152 28 6 -0.000000041 0.000000080 -0.000000084 29 6 0.000000003 0.000000814 0.000000094 30 6 0.000000015 0.000000625 -0.000000033 31 6 -0.000000171 0.000000864 0.000000190 32 1 0.000000134 -0.000000450 -0.000000728 33 1 -0.000000047 -0.000000439 0.000000449 34 1 -0.000000023 -0.000000897 0.000000231 35 1 0.000000096 0.000000660 -0.000000758 36 1 0.000000121 0.000000431 -0.000000947 37 1 0.000000164 0.000000235 -0.000001276 38 1 -0.000000082 0.000000472 0.000000534 39 1 -0.000000023 0.000000789 0.000000121 40 1 0.000000062 -0.000000733 -0.000000391 41 1 -0.000000036 0.000000880 0.000000009 42 1 -0.000000142 -0.000001064 0.000001008 43 1 0.000000130 -0.000001018 -0.000000537 44 1 -0.000000267 0.000000228 0.000001798 45 1 0.000000074 -0.000000566 -0.000000439 46 1 -0.000000021 0.000000699 -0.000000044 47 1 0.000000034 -0.000000057 -0.000000180 48 1 -0.000000090 0.000001229 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001798 RMS 0.000000511 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 0.000000037 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= -3.27D-11 DEPred=-8.64D-12 R= 3.79D+00 Trust test= 3.79D+00 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.42347237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390893D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94473 -0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 -0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05250 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12695 D3 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D4 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D5 -2.79238 0.00000 0.00000 0.00000 0.00000 -2.79238 D6 -0.71241 0.00000 0.00000 0.00000 0.00000 -0.71241 D7 1.41114 -0.00000 0.00000 0.00000 0.00000 1.41114 D8 3.10117 0.00000 0.00000 0.00001 0.00001 3.10118 D9 0.00207 0.00000 0.00000 0.00000 0.00000 0.00207 D10 -0.99656 0.00000 0.00000 0.00001 0.00001 -0.99655 D11 1.08634 0.00000 0.00000 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-0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-8.509506D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740238 -1.726736 2.571933 2 9 0 -3.562984 -1.071726 1.753732 3 9 0 -7.004192 -1.083821 -1.411495 4 8 0 -0.860877 0.258422 -1.269411 5 7 0 -2.103437 2.031830 0.710579 6 7 0 1.541892 -1.033034 0.241345 7 7 0 -1.798955 2.729494 -0.403095 8 7 0 -3.482871 3.731125 0.711412 9 7 0 8.620901 0.986237 -1.665585 10 6 0 -1.547673 -0.221134 -0.144939 11 6 0 -0.889170 -1.576770 0.259133 12 6 0 -1.407273 0.798715 1.007975 13 6 0 -3.027267 -0.455959 -0.471874 14 6 0 -0.801486 -2.524478 -0.938165 15 6 0 0.471839 -1.400770 0.874599 16 6 0 -3.961824 -0.867179 0.477996 17 6 0 -3.505988 -0.269881 -1.770081 18 6 0 2.641010 -0.979584 1.066898 19 6 0 -5.299326 -1.084662 0.194709 20 6 0 -4.839765 -0.476107 -2.105834 21 6 0 -3.110401 2.639881 1.357013 22 6 0 2.392178 -1.322883 2.372484 23 6 0 -5.716758 -0.880294 -1.111856 24 6 0 3.933572 -0.568408 0.501219 25 6 0 -2.655842 3.736681 -0.357994 26 6 0 5.117450 -0.612717 1.250853 27 6 0 3.990421 -0.117230 -0.824680 28 6 0 6.322802 -0.213584 0.698916 29 6 0 5.191538 0.283517 -1.386916 30 6 0 6.367417 0.238946 -0.627054 31 6 0 7.609976 0.651030 -1.200504 32 1 0 -1.538714 -2.019647 1.021257 33 1 0 -0.345889 1.022463 1.144161 34 1 0 -1.815369 0.405586 1.939293 35 1 0 -0.137770 -2.106999 -1.696573 36 1 0 -1.789402 -2.680586 -1.379117 37 1 0 -0.406968 -3.493561 -0.621791 38 1 0 -1.036869 1.216793 -1.329815 39 1 0 -2.794842 0.038102 -2.528392 40 1 0 -5.988628 -1.401945 0.967912 41 1 0 -5.200518 -0.328861 -3.117459 42 1 0 -3.527672 2.261444 2.279962 43 1 0 3.074636 -1.355151 3.209622 44 1 0 -2.674804 4.499366 -1.124216 45 1 0 5.104023 -0.969974 2.275519 46 1 0 3.073657 -0.085943 -1.403037 47 1 0 7.234553 -0.252402 1.285444 48 1 0 5.227024 0.633213 -2.413308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429019 0.000000 3 F 8.732539 4.675545 0.000000 4 O 4.610894 4.267326 6.289843 0.000000 5 N 5.067341 3.584760 6.182870 2.934159 0.000000 6 N 2.560373 5.324338 8.704598 3.118259 4.785603 7 N 5.929273 4.713064 6.530906 2.781491 1.348967 8 N 7.147337 4.915305 6.331678 4.781023 2.188708 9 N 9.349953 12.820842 15.763668 9.517919 11.034076 10 C 3.857820 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104542 6.358262 2.388551 3.834090 12 C 3.665470 2.949880 6.381480 2.403529 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905297 14 C 3.915877 4.121004 6.385381 2.803173 5.017308 15 C 1.749067 4.142577 7.824176 3.020898 4.294379 16 C 5.218506 1.352190 3.587912 3.733133 3.451370 17 C 6.245474 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242578 9.959077 4.387962 5.630751 19 C 6.522253 2.333582 2.342320 4.862854 4.493590 20 C 7.387964 4.108672 2.352906 4.131668 4.659337 21 C 5.947336 3.760085 6.057409 4.198787 1.342230 22 C 1.712244 5.992485 10.132493 5.132863 5.850349 23 C 7.481950 3.589845 1.337420 4.990098 4.985763 24 C 3.978311 7.617117 11.115701 5.177404 6.576515 25 C 7.068717 5.329453 6.576872 4.018814 2.086508 26 C 4.705983 8.707095 12.419510 6.546068 7.708873 27 C 4.969022 8.038233 11.052609 4.886101 6.641579 28 C 6.079707 9.978868 13.521091 7.463400 8.720293 29 C 6.287104 9.399043 12.272166 6.053608 7.789271 30 C 6.764803 10.295575 13.459754 7.256806 8.761224 31 C 8.190137 11.684624 14.718292 8.480226 9.995461 32 H 2.772005 2.352179 6.055205 3.300942 4.102426 33 H 3.282728 3.886760 7.436451 2.583467 2.072628 34 H 3.387943 2.295875 6.353739 3.350895 2.058493 35 H 4.374430 4.970763 6.948087 2.510093 5.175726 36 H 4.787453 3.943193 5.453874 3.084147 5.164524 37 H 3.825915 4.633447 7.067803 3.834425 5.931540 38 H 5.200588 4.596395 6.395971 0.976268 2.442347 39 H 6.451725 4.489805 4.497199 2.318144 3.865737 40 H 6.925028 2.571052 2.606559 5.835774 5.191507 41 H 8.343610 5.192482 2.594902 4.753175 5.460646 42 H 5.848579 3.374638 6.074853 4.870517 2.131697 43 H 2.448293 6.801320 11.091038 6.176862 6.673028 44 H 8.005521 6.333128 7.070934 4.614869 3.127565 45 H 4.438825 8.683295 12.657642 7.046667 7.962872 46 H 4.892590 7.414983 10.127136 3.951835 5.979518 47 H 6.782687 10.838699 14.515736 8.504364 9.630485 48 H 7.110079 9.875995 12.391710 6.205764 8.090145 6 7 8 9 10 6 N 0.000000 7 N 5.072788 0.000000 8 N 6.940203 2.254099 0.000000 9 N 7.604354 10.639841 12.636685 0.000000 10 C 3.217734 2.972539 4.483154 10.352295 0.000000 11 C 2.491190 4.450861 5.924997 10.035686 1.560337 12 C 3.555362 2.423311 3.604869 10.380142 1.545644 13 C 4.660355 3.414760 4.374861 11.797656 1.533371 14 C 3.017793 5.374520 7.003106 10.081450 2.547822 15 C 1.296632 4.883450 6.480949 8.863269 2.551359 16 C 5.511298 4.288400 4.629069 12.897870 2.575567 17 C 5.487197 3.711989 4.708120 12.192218 2.545282 18 C 1.375665 5.969206 7.734279 6.862216 4.425931 19 C 6.841572 5.211310 5.172842 14.195845 3.864705 20 C 6.822387 4.735158 5.242026 13.547021 3.840311 21 C 6.031489 2.196794 1.321494 12.226777 3.589343 22 C 2.312736 6.456871 7.925803 7.773997 4.803509 23 C 7.385289 5.374206 5.438726 14.469244 4.330207 24 C 2.450213 6.675014 8.575185 5.392867 5.530115 25 C 6.382034 1.323146 1.351902 11.680738 4.115546 26 C 3.739035 7.857644 9.650154 4.830780 6.820956 27 C 2.823189 6.465171 8.545145 4.833850 5.580621 28 C 4.872162 8.708563 10.569394 3.508802 7.915587 29 C 4.207666 7.471124 9.567358 3.511695 6.871255 30 C 5.065346 8.540645 10.536364 2.591367 7.943095 31 C 6.460390 9.668705 11.670204 1.162168 9.259451 32 H 3.327432 4.964961 6.078415 10.930335 2.143536 33 H 2.933235 2.723849 4.167106 9.396771 2.156988 34 H 4.027885 3.299636 3.917584 11.056583 2.192821 35 H 2.780322 5.274873 7.146453 9.288885 2.819908 36 H 4.054362 5.497424 6.953286 11.040927 2.762342 37 H 3.255342 6.380585 7.964590 10.132152 3.498196 38 H 3.765671 1.930764 4.058497 9.666355 1.931964 39 H 5.256048 3.571031 4.960658 11.487496 2.702495 40 H 7.574479 6.041672 5.717781 15.035858 4.728089 41 H 7.565549 5.319017 5.839011 13.959550 4.710706 42 H 6.380440 3.225884 2.149958 12.836717 3.995464 43 H 3.356149 7.313545 8.666727 7.746663 5.822785 44 H 7.088916 2.102278 2.147719 11.841794 4.951012 45 H 4.102513 8.277206 9.913703 5.632716 7.117896 46 H 2.438704 5.715673 7.875847 5.656007 4.791428 47 H 5.840027 9.661632 11.448195 3.487801 8.898004 48 H 4.837743 7.602613 9.758237 3.493153 7.195271 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074134 0.000000 15 C 1.504035 2.895960 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839256 4.483234 17 C 3.559973 3.641991 1.396117 3.617958 4.908804 18 C 3.670325 4.422037 5.896725 4.272910 2.218035 19 C 4.437995 4.399612 2.449868 4.856649 5.819667 20 C 4.734102 4.806556 2.440365 4.676213 6.160448 21 C 4.890742 2.532265 3.596661 6.104878 5.421442 22 C 3.911260 4.560580 6.181610 4.754336 2.436683 23 C 5.066587 5.087673 2.796963 5.185886 6.520402 24 C 4.932975 5.536285 7.029426 5.321542 3.579921 25 C 5.633359 3.472238 4.210600 6.555711 6.139631 26 C 6.163797 6.680055 8.326390 6.593969 4.726975 27 C 5.207237 5.773446 7.034710 5.363776 4.112838 28 C 7.352837 7.802199 9.426201 7.666534 5.972774 29 C 6.568497 7.038838 8.302583 6.633442 5.497893 30 C 7.532609 7.964449 9.421627 7.689374 6.300909 31 C 8.906689 9.284932 10.719480 8.994741 7.711610 32 H 1.094934 2.821457 2.624948 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138169 2.571654 34 H 2.758717 1.090160 2.832787 4.230012 3.102872 35 H 2.161141 4.167660 3.546127 1.090867 2.735198 36 H 2.170873 4.236716 2.702659 1.093063 3.439532 37 H 2.163939 4.698977 4.014407 1.093096 2.718687 38 H 3.217230 2.403591 2.737855 3.769072 3.739957 39 H 3.742952 3.874244 2.127765 3.615122 4.931724 40 H 5.151446 5.082649 3.426008 5.639118 6.461141 41 H 5.616616 5.716585 3.426120 5.377875 7.018629 42 H 5.077138 2.872911 3.899652 6.379144 5.602048 43 H 4.946339 5.438189 7.182979 5.796188 3.496994 44 H 6.482404 4.455074 5.010491 7.271748 6.979128 45 H 6.352352 6.865268 8.598270 6.900673 4.858527 46 H 4.548557 5.164720 6.182657 4.602097 3.699439 47 H 8.294706 8.709936 10.413191 8.642030 6.871815 48 H 7.030917 7.466355 8.549197 6.963475 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629997 6.807181 0.000000 19 C 1.384363 2.782145 7.988785 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714440 4.289746 6.801722 4.473764 4.969044 22 C 6.646058 7.284093 1.372708 7.997417 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901081 7.784277 1.469617 9.252398 9.152960 25 C 4.857982 4.332352 7.233955 5.526195 5.056881 26 C 9.115661 9.143701 2.510216 10.480810 10.508669 27 C 8.093058 7.557329 2.478433 9.395450 8.929856 28 C 10.307741 10.134309 3.778591 11.665627 11.512533 29 C 9.412016 8.723533 3.757901 10.697274 10.085678 30 C 10.446907 9.952363 4.270877 11.770306 11.326915 31 C 11.791051 11.168579 5.700055 13.099974 12.533400 32 H 2.737660 3.837111 4.307425 3.962270 4.801891 33 H 4.133946 4.488784 3.596628 5.466075 5.744832 34 H 2.891815 4.132059 4.747534 4.171615 5.127125 35 H 4.570481 3.837356 4.077923 5.591403 4.993602 36 H 3.384779 2.985133 5.339003 4.164549 3.833087 37 H 4.554604 4.616775 4.296734 5.514040 5.563910 38 H 4.020757 2.915576 4.908676 5.078328 4.234399 39 H 3.349589 1.084259 6.596232 3.866306 2.150506 40 H 2.152655 3.865446 8.640535 1.083350 3.409542 41 H 3.840761 2.165719 8.911894 3.398744 1.084071 42 H 3.636461 4.776078 7.073077 4.322437 5.333946 43 H 7.563840 8.323453 2.218187 8.904275 9.574160 44 H 5.746591 4.884027 7.942150 6.309441 5.514160 45 H 9.242902 9.538831 2.743590 10.610023 10.877457 46 H 7.324385 6.592442 2.662021 8.582370 7.954143 47 H 11.242277 11.166726 4.655877 12.608746 12.543522 48 H 9.749140 8.803114 4.626057 10.979840 10.132392 21 22 23 24 25 21 C 0.000000 22 C 6.856607 0.000000 23 C 5.027927 8.836931 0.000000 24 C 7.787366 2.539047 9.789186 0.000000 25 C 2.085868 7.650961 5.590525 7.917854 0.000000 26 C 8.848062 3.031419 11.092072 1.401956 9.051503 27 C 7.923580 3.772246 9.741358 1.401714 7.696962 28 C 9.877281 4.413749 12.193211 2.423510 9.865986 29 C 9.055595 4.954799 10.973652 2.423491 8.635067 30 C 9.976475 5.219105 12.145576 2.801503 9.681205 31 C 11.199237 6.624801 13.414718 4.230702 10.752585 32 H 4.928908 4.214641 4.827459 5.685283 6.023755 33 H 3.209965 3.808732 6.128322 4.610643 3.867729 34 H 2.647307 4.569322 5.117015 6.005584 4.132810 35 H 6.379169 4.855172 5.742109 4.875795 6.502390 36 H 6.126893 5.779574 4.328580 6.383525 6.555511 37 H 6.988800 4.638183 5.938283 5.353313 7.576504 38 H 3.680185 5.649366 5.132898 5.589715 3.148864 39 H 4.686705 7.264711 3.374555 7.403914 4.290621 40 H 4.977142 8.498057 2.161358 9.968081 6.266655 41 H 5.762198 9.422133 2.143135 9.827707 5.533413 42 H 1.081279 6.921024 5.115373 8.175704 3.145668 43 H 7.592571 1.080552 9.807614 2.948251 8.455354 44 H 3.131122 8.473476 6.180160 8.484987 1.081269 45 H 9.019505 2.736430 11.338944 2.163181 9.450052 46 H 7.300039 4.031004 8.831035 2.144392 6.966472 47 H 10.741904 5.077025 13.186272 3.407542 10.790439 48 H 9.367748 5.896310 11.124336 3.407547 8.717534 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807105 6.131721 8.072743 7.510003 8.386004 33 H 5.703794 4.896817 6.796874 6.133147 6.987101 34 H 7.040942 6.451362 8.255406 7.757275 8.577405 35 H 6.207861 4.664905 7.145794 5.849101 6.997484 36 H 7.674466 6.347011 8.729958 7.584161 8.696146 37 H 6.505786 5.547775 7.602125 6.796691 7.734592 38 H 6.919725 5.225746 7.767012 6.298199 7.501567 39 H 8.792645 6.997610 9.675240 8.071274 9.359616 40 H 11.137679 10.219848 12.371574 11.549117 12.566156 41 H 11.208175 9.474966 12.139395 10.552944 11.846588 42 H 9.168314 8.474586 10.278973 9.663478 10.509710 43 H 2.925931 4.318183 4.261150 5.319274 5.301286 44 H 9.617357 8.113439 10.319525 8.928702 10.008001 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302482 3.269919 0.000000 34 H 9.937590 2.607889 1.781051 0.000000 35 H 8.238955 3.058901 4.231621 4.727256 0.000000 36 H 9.973960 2.502295 4.707785 4.531774 1.776983 37 H 9.043447 2.480500 4.849412 4.872996 1.774874 38 H 8.666299 4.031617 2.576000 3.457050 3.462728 39 H 10.507102 4.290944 4.522607 4.588532 3.514743 40 H 13.922599 4.492899 6.144048 4.650467 6.467543 41 H 12.990137 5.778974 6.599614 6.129388 5.550866 42 H 11.779400 4.885492 3.598452 2.547988 6.810841 43 H 6.636511 5.149126 4.649643 5.350334 5.912325 44 H 10.981448 6.956384 4.760066 5.184858 7.099872 45 H 4.581505 6.841121 5.911964 7.062803 6.674334 46 H 4.600254 5.557911 4.405687 5.942672 3.805798 47 H 2.671529 8.953388 7.688195 9.097338 8.165972 48 H 2.673887 8.037979 6.623025 8.282043 6.066587 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969673 4.804738 0.000000 39 H 3.118174 4.670087 2.432358 0.000000 40 H 4.977646 6.169031 6.054524 4.949560 0.000000 41 H 4.493123 6.262732 4.787556 2.503785 4.296846 42 H 6.390156 7.160938 4.508424 5.347948 4.604150 43 H 6.817050 5.601258 6.642731 8.325667 9.336499 44 H 7.238827 8.323604 3.674287 4.678567 7.084059 45 H 7.987607 6.718178 7.449224 9.299776 11.177805 46 H 5.511995 4.933250 4.312645 5.976713 9.459295 47 H 9.717393 8.516777 8.798553 10.733988 13.276851 48 H 7.828221 7.209831 6.383641 8.044733 11.889716 41 42 43 44 45 41 H 0.000000 42 H 6.216128 0.000000 43 H 10.467254 7.585150 0.000000 44 H 5.802071 4.162224 9.279740 0.000000 45 H 11.648124 9.216736 2.267007 10.098614 0.000000 46 H 8.453415 7.915317 4.784090 7.358505 4.293678 47 H 13.191755 11.096575 4.714173 11.250827 2.456485 48 H 10.495477 10.065913 6.340639 8.890881 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740605268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1619 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2257. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2296 2158. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000202 -0.000000870 -0.000000526 2 9 0.000000103 -0.000000898 -0.000000278 3 9 0.000000006 0.000000114 -0.000000295 4 8 -0.000000010 0.000000465 0.000000224 5 7 -0.000000171 -0.000000362 0.000000870 6 7 0.000000024 -0.000000007 -0.000000468 7 7 -0.000000046 0.000000102 0.000001368 8 7 -0.000000177 -0.000000446 0.000001695 9 7 -0.000000066 0.000001127 0.000000250 10 6 -0.000000120 0.000000015 -0.000000057 11 6 0.000000120 -0.000000265 -0.000000615 12 6 -0.000000031 -0.000000508 0.000000377 13 6 -0.000000013 -0.000000040 0.000000067 14 6 0.000000080 0.000000385 -0.000000861 15 6 0.000000032 -0.000000273 -0.000000522 16 6 0.000000126 -0.000000328 -0.000000477 17 6 0.000000044 0.000000460 0.000000080 18 6 0.000000189 -0.000000229 -0.000000294 19 6 0.000000013 -0.000000403 -0.000000355 20 6 0.000000031 0.000000535 -0.000000118 21 6 -0.000000172 -0.000000769 0.000000963 22 6 -0.000000025 -0.000000809 -0.000000530 23 6 0.000000044 0.000000036 0.000000009 24 6 -0.000000012 0.000000041 -0.000000308 25 6 -0.000000340 -0.000000102 0.000001247 26 6 0.000000075 -0.000000148 -0.000000254 27 6 0.000000051 0.000000524 -0.000000066 28 6 0.000000097 0.000000188 -0.000000397 29 6 0.000000100 0.000000838 0.000000127 30 6 0.000000019 0.000000613 0.000000034 31 6 -0.000000294 0.000000819 0.000000293 32 1 0.000000139 -0.000000505 -0.000000702 33 1 -0.000000035 -0.000000481 0.000000422 34 1 0.000000032 -0.000000807 0.000000212 35 1 0.000000092 0.000000617 -0.000000776 36 1 0.000000145 0.000000406 -0.000000959 37 1 0.000000211 0.000000195 -0.000001301 38 1 -0.000000106 0.000000411 0.000000495 39 1 -0.000000080 0.000000810 0.000000073 40 1 0.000000115 -0.000000717 -0.000000416 41 1 -0.000000043 0.000000883 -0.000000020 42 1 -0.000000067 -0.000001092 0.000000895 43 1 0.000000115 -0.000001071 -0.000000533 44 1 -0.000000299 0.000000310 0.000001794 45 1 0.000000083 -0.000000579 -0.000000387 46 1 -0.000000052 0.000000715 -0.000000044 47 1 -0.000000029 -0.000000091 -0.000000177 48 1 -0.000000101 0.000001188 0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001794 RMS 0.000000512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000050 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= 5.00D-12 DEPred=-8.51D-12 R=-5.88D-01 Trust test=-5.88D-01 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-4.91160511D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.874817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740242 -1.726667 2.571950 2 9 0 -3.562995 -1.071741 1.753721 3 9 0 -7.004169 -1.083858 -1.411543 4 8 0 -0.860872 0.258465 -1.269381 5 7 0 -2.103478 2.031837 0.710611 6 7 0 1.541903 -1.033018 0.241349 7 7 0 -1.798989 2.729521 -0.403048 8 7 0 -3.482957 3.731096 0.711432 9 7 0 8.620933 0.986128 -1.665630 10 6 0 -1.547675 -0.221110 -0.144923 11 6 0 -0.889160 -1.576744 0.259141 12 6 0 -1.407298 0.798730 1.008002 13 6 0 -3.027262 -0.455949 -0.471874 14 6 0 -0.801467 -2.524443 -0.938162 15 6 0 0.471847 -1.400734 0.874608 16 6 0 -3.961824 -0.867189 0.477982 17 6 0 -3.505972 -0.269867 -1.770085 18 6 0 2.641021 -0.979558 1.066901 19 6 0 -5.299320 -1.084688 0.194680 20 6 0 -4.839743 -0.476108 -2.105853 21 6 0 -3.110474 2.639854 1.357028 22 6 0 2.392184 -1.322829 2.372494 23 6 0 -5.716742 -0.880315 -1.111888 24 6 0 3.933586 -0.568407 0.501214 25 6 0 -2.655904 3.736684 -0.357957 26 6 0 5.117464 -0.612711 1.250849 27 6 0 3.990440 -0.117261 -0.824696 28 6 0 6.322820 -0.213606 0.698901 29 6 0 5.191562 0.283460 -1.386941 30 6 0 6.367440 0.238891 -0.627079 31 6 0 7.610005 0.650945 -1.200539 32 1 0 -1.538700 -2.019631 1.021263 33 1 0 -0.345918 1.022493 1.144197 34 1 0 -1.815394 0.405588 1.939316 35 1 0 -0.137759 -2.106951 -1.696570 36 1 0 -1.789383 -2.680563 -1.379111 37 1 0 -0.406934 -3.493522 -0.621796 38 1 0 -1.036877 1.216834 -1.329780 39 1 0 -2.794823 0.038132 -2.528386 40 1 0 -5.988625 -1.401987 0.967873 41 1 0 -5.200487 -0.328859 -3.117481 42 1 0 -3.527755 2.261394 2.279963 43 1 0 3.074642 -1.355087 3.209634 44 1 0 -2.674868 4.499378 -1.124170 45 1 0 5.104033 -0.969944 2.275523 46 1 0 3.073677 -0.085977 -1.403053 47 1 0 7.234571 -0.252422 1.285430 48 1 0 5.227052 0.633130 -2.413341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429026 0.000000 3 F 8.732544 4.675546 0.000000 4 O 4.610873 4.267325 6.289844 0.000000 5 N 5.067315 3.584754 6.182869 2.934158 0.000000 6 N 2.560374 5.324354 8.704596 3.118263 4.785639 7 N 5.929243 4.713062 6.530912 2.781495 1.348967 8 N 7.147315 4.915283 6.331645 4.781016 2.188708 9 N 9.349954 12.820877 15.763668 9.517938 11.034175 10 C 3.857806 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358259 2.388550 3.834090 12 C 3.665446 2.949879 6.381481 2.403527 1.446949 13 C 5.007362 2.370545 4.134373 2.416537 2.905293 14 C 3.915891 4.120996 6.385365 2.803178 5.017307 15 C 1.749068 4.142587 7.824175 3.020890 4.294385 16 C 5.218509 1.352190 3.587912 3.733132 3.451365 17 C 6.245468 3.614341 3.609503 2.743427 3.663152 18 C 2.536987 6.242598 9.959079 4.387958 5.630782 19 C 6.522259 2.333582 2.342320 4.862855 4.493587 20 C 7.387961 4.108671 2.352906 4.131669 4.659335 21 C 5.947315 3.760063 6.057382 4.198779 1.342230 22 C 1.712244 5.992502 10.132497 5.132848 5.850352 23 C 7.481952 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617142 11.115702 5.177409 6.576569 25 C 7.068690 5.329441 6.576859 4.018811 2.086508 26 C 4.705983 8.707121 12.419513 6.546069 7.708923 27 C 4.969022 8.038261 11.052608 4.886118 6.641658 28 C 6.079708 9.978896 13.521093 7.463406 8.720358 29 C 6.287104 9.399074 12.272164 6.053628 7.789362 30 C 6.764804 10.295606 13.459754 7.256820 8.761308 31 C 8.190138 11.684657 14.718293 8.480244 9.995554 32 H 2.772010 2.352181 6.055210 3.300943 4.102423 33 H 3.282698 3.886762 7.436453 2.583462 2.072628 34 H 3.387922 2.295878 6.353746 3.350894 2.058493 35 H 4.374445 4.970755 6.948060 2.510094 5.175725 36 H 4.787463 3.943177 5.453853 3.084162 5.164523 37 H 3.825938 4.633446 7.067792 3.834427 5.931539 38 H 5.200563 4.596393 6.395971 0.976267 2.442348 39 H 6.451716 4.489805 4.497198 2.318147 3.865736 40 H 6.925037 2.571051 2.606560 5.835774 5.191503 41 H 8.343606 5.192482 2.594902 4.753176 5.460645 42 H 5.848563 3.374605 6.074815 4.870507 2.131696 43 H 2.448292 6.801337 11.091045 6.176844 6.673027 44 H 8.005493 6.333118 7.070922 4.614868 3.127565 45 H 4.438826 8.683318 12.657646 7.046661 7.962905 46 H 4.892590 7.415010 10.127133 3.951859 5.979602 47 H 6.782687 10.838727 14.515739 8.504368 9.630546 48 H 7.110080 9.876027 12.391707 6.205791 8.090248 6 7 8 9 10 6 N 0.000000 7 N 5.072820 0.000000 8 N 6.940243 2.254099 0.000000 9 N 7.604353 10.639939 12.636828 0.000000 10 C 3.217747 2.972542 4.483144 10.352322 0.000000 11 C 2.491189 4.450864 5.924990 10.035683 1.560337 12 C 3.555396 2.423311 3.604869 10.380214 1.545644 13 C 4.660361 3.414763 4.374839 11.797673 1.533370 14 C 3.017778 5.374526 7.003092 10.081416 2.547822 15 C 1.296631 4.883453 6.480955 8.863268 2.551358 16 C 5.511307 4.288402 4.629043 12.897893 2.575566 17 C 5.487195 3.711995 4.708094 12.192222 2.545281 18 C 1.375665 5.969230 7.734321 6.862215 4.425939 19 C 6.841578 5.211313 5.172812 14.195862 3.864704 20 C 6.822383 4.735165 5.241996 13.547019 3.840310 21 C 6.031529 2.196793 1.321494 12.226904 3.589332 22 C 2.312736 6.456865 7.925816 7.773998 4.803505 23 C 7.385289 5.374212 5.438695 14.469249 4.330206 24 C 2.450212 6.675061 8.575257 5.392867 5.530130 25 C 6.382069 1.323146 1.351902 11.680866 4.115542 26 C 3.739035 7.857685 9.650226 4.830780 6.820968 27 C 2.823189 6.465249 8.545244 4.833850 5.580645 28 C 4.872161 8.708621 10.569489 3.508802 7.915605 29 C 4.207666 7.471216 9.567478 3.511694 6.871282 30 C 5.065346 8.540726 10.536481 2.591367 7.943119 31 C 6.460389 9.668797 11.670336 1.162168 9.259477 32 H 3.327430 4.964963 6.078403 10.930331 2.143536 33 H 2.933279 2.723844 4.167112 9.396854 2.156988 34 H 4.027918 3.299636 3.917584 11.056653 2.192823 35 H 2.780311 5.274878 7.146440 9.288853 2.819906 36 H 4.054351 5.497435 6.953267 11.040896 2.762346 37 H 3.255314 6.380590 7.964578 10.132090 3.498197 38 H 3.765685 1.930769 4.058493 9.666401 1.931964 39 H 5.256043 3.571039 4.960637 11.487495 2.702496 40 H 7.574486 6.041674 5.717750 15.035878 4.728088 41 H 7.565541 5.319024 5.838982 13.959539 4.710706 42 H 6.380481 3.225883 2.149958 12.836847 3.995449 43 H 3.356148 7.313533 8.666739 7.746666 5.822780 44 H 7.088949 2.102279 2.147719 11.841927 4.951009 45 H 4.102513 8.277228 9.913756 5.632716 7.117903 46 H 2.438704 5.715760 7.875947 5.656006 4.791456 47 H 5.840026 9.661685 11.448288 3.487802 8.898019 48 H 4.837742 7.602722 9.758373 3.493152 7.195302 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074126 0.000000 15 C 1.504035 2.895967 3.866445 2.483986 0.000000 16 C 3.161111 3.095451 1.394543 3.839246 4.483238 17 C 3.559971 3.641992 1.396117 3.617949 4.908800 18 C 3.670325 4.422065 5.896730 4.272900 2.218035 19 C 4.437993 4.399613 2.449868 4.856635 5.819670 20 C 4.734099 4.806557 2.440365 4.676200 6.160444 21 C 4.890734 2.532265 3.596638 6.104864 5.421449 22 C 3.911260 4.560583 6.181610 4.754338 2.436683 23 C 5.066584 5.087675 2.796963 5.185871 6.520401 24 C 4.932974 5.536329 7.029435 5.321524 3.579920 25 C 5.633357 3.472238 4.210589 6.555706 6.139635 26 C 6.163796 6.680094 8.326398 6.593955 4.726975 27 C 5.207235 5.773508 7.034724 5.363747 4.112838 28 C 7.352836 7.802249 9.426213 7.666513 5.972774 29 C 6.568495 7.038907 8.302599 6.633409 5.497893 30 C 7.532607 7.964513 9.421641 7.689345 6.300909 31 C 8.906687 9.285001 10.719497 8.994709 7.711609 32 H 1.094934 2.821454 2.624952 2.153531 2.108754 33 H 2.799012 1.093227 3.462237 4.138176 2.571663 34 H 2.758719 1.090160 2.832791 4.230013 3.102882 35 H 2.161141 4.167664 3.546112 1.090867 2.735200 36 H 2.170873 4.236718 2.702652 1.093063 3.439531 37 H 2.163939 4.698978 4.014404 1.093096 2.718684 38 H 3.217230 2.403591 2.737854 3.769076 3.739952 39 H 3.742951 3.874245 2.127766 3.615117 4.931718 40 H 5.151445 5.082650 3.426008 5.639103 6.461146 41 H 5.616613 5.716586 3.426120 5.377862 7.018623 42 H 5.077125 2.872910 3.899622 6.379123 5.602055 43 H 4.946339 5.438188 7.182978 5.796191 3.496994 44 H 6.482403 4.455074 5.010483 7.271745 6.979130 45 H 6.352352 6.865293 8.598276 6.900665 4.858528 46 H 4.548556 5.164788 6.182672 4.602063 3.699439 47 H 8.294704 8.709982 10.413202 8.642011 6.871814 48 H 7.030914 7.466432 8.549215 6.963437 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630009 6.807178 0.000000 19 C 1.384363 2.782145 7.988795 0.000000 20 C 2.756790 1.390762 8.141355 2.423641 0.000000 21 C 3.714414 4.289723 6.801765 4.473736 4.969018 22 C 6.646067 7.284088 1.372708 7.997426 8.548292 23 C 2.368036 2.386079 8.637660 1.386769 1.385813 24 C 7.901096 7.784277 1.469617 9.252409 9.152957 25 C 4.857969 4.332340 7.233987 5.526182 5.056867 26 C 9.115676 9.143699 2.510216 10.480823 10.508666 27 C 8.093076 7.557331 2.478433 9.395461 8.929853 28 C 10.307759 10.134309 3.778591 11.665641 11.512531 29 C 9.412035 8.723536 3.757901 10.697288 10.085676 30 C 10.446927 9.952366 4.270877 11.770321 11.326913 31 C 11.791072 11.168582 5.700055 13.099990 12.533397 32 H 2.737664 3.837116 4.307424 3.962275 4.801895 33 H 4.133947 4.488783 3.596663 5.466076 5.744832 34 H 2.891820 4.132063 4.747564 4.171621 5.127130 35 H 4.570466 3.837335 4.077917 5.591382 4.993577 36 H 3.384763 2.985129 5.338995 4.164528 3.833075 37 H 4.554599 4.616769 4.296713 5.514032 5.563902 38 H 4.020755 2.915576 4.908681 5.078327 4.234399 39 H 3.349589 1.084259 6.596225 3.866306 2.150505 40 H 2.152655 3.865446 8.640546 1.083350 3.409542 41 H 3.840760 2.165719 8.911886 3.398744 1.084071 42 H 3.636424 4.776049 7.073124 4.322397 5.333911 43 H 7.563850 8.323448 2.218187 8.904286 9.574157 44 H 5.746580 4.884018 7.942179 6.309430 5.514149 45 H 9.242915 9.538829 2.743591 10.610035 10.877454 46 H 7.324402 6.592444 2.662020 8.582381 7.954140 47 H 11.242294 11.166725 4.655877 12.608761 12.543520 48 H 9.749161 8.803118 4.626057 10.979853 10.132389 21 22 23 24 25 21 C 0.000000 22 C 6.856623 0.000000 23 C 5.027899 8.836934 0.000000 24 C 7.787435 2.539048 9.789189 0.000000 25 C 2.085868 7.650963 5.590511 7.917915 0.000000 26 C 8.848131 3.031420 11.092076 1.401956 9.051560 27 C 7.923673 3.772246 9.741361 1.401714 7.697053 28 C 9.877369 4.413750 12.193216 2.423510 9.866065 29 C 9.055704 4.954799 10.973656 2.423491 8.635178 30 C 9.976581 5.219106 12.145580 2.801503 9.681308 31 C 11.199356 6.624802 13.414723 4.230702 10.752703 32 H 4.928895 4.214642 4.827463 5.685281 6.023749 33 H 3.209972 3.808734 6.128323 4.610700 3.867730 34 H 2.647307 4.569330 5.117021 6.005629 4.132810 35 H 6.379157 4.855177 5.742084 4.875780 6.502384 36 H 6.126873 5.779575 4.328562 6.383510 6.555507 37 H 6.988789 4.638183 5.938274 5.353276 7.576500 38 H 3.680181 5.649353 5.132899 5.589735 3.148862 39 H 4.686687 7.264701 3.374555 7.403908 4.290611 40 H 4.977115 8.498070 2.161358 9.968095 6.266641 41 H 5.762173 9.422126 2.143135 9.827698 5.533400 42 H 1.081279 6.921048 5.115334 8.175778 3.145668 43 H 7.592586 1.080552 9.807618 2.948252 8.455353 44 H 3.131122 8.473475 6.180149 8.485045 1.081269 45 H 9.019557 2.736432 11.338949 2.163181 9.450090 46 H 7.300132 4.031004 8.831037 2.144392 6.966568 47 H 10.741990 5.077026 13.186277 3.407542 10.790514 48 H 9.367868 5.896310 11.124338 3.407547 8.717662 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807103 6.131719 8.072741 7.510001 8.386001 33 H 5.703842 4.896895 6.796933 6.133231 6.987176 34 H 7.040982 6.451421 8.255456 7.757340 8.577467 35 H 6.207850 4.664876 7.145777 5.849068 6.997457 36 H 7.674453 6.346987 8.729940 7.584133 8.696121 37 H 6.505755 5.547721 7.602084 6.796631 7.734539 38 H 6.919739 5.225786 7.767036 6.298246 7.501605 39 H 8.792639 6.997607 9.675235 8.071272 9.359612 40 H 11.137695 10.219862 12.371592 11.549133 12.566173 41 H 11.208167 9.474956 12.139385 10.552933 11.846577 42 H 9.168390 8.474678 10.279067 9.663587 10.509820 43 H 2.925933 4.318184 4.261152 5.319275 5.301288 44 H 9.617412 8.113530 10.319603 8.928815 10.008106 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786071 0.000000 33 H 8.302563 3.269918 0.000000 34 H 9.937657 2.607886 1.781051 0.000000 35 H 8.238925 3.058901 4.231632 4.727259 0.000000 36 H 9.973932 2.502293 4.707791 4.531772 1.776983 37 H 9.043388 2.480502 4.849417 4.872998 1.774873 38 H 8.666343 4.031618 2.575996 3.457050 3.462729 39 H 10.507100 4.290949 4.522606 4.588536 3.514724 40 H 13.922618 4.492902 6.144049 4.650472 6.467524 41 H 12.990127 5.778979 6.599613 6.129394 5.550839 42 H 11.779522 4.885472 3.598462 2.547987 6.810824 43 H 6.636513 5.149127 4.649639 5.350339 5.912331 44 H 10.981570 6.956381 4.760066 5.184858 7.099869 45 H 4.581505 6.841120 5.911994 7.062832 6.674331 46 H 4.600254 5.557909 4.405771 5.942733 3.805761 47 H 2.671529 8.953385 7.688249 9.097385 8.165957 48 H 2.673887 8.037975 6.623116 8.282115 6.066548 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969685 4.804740 0.000000 39 H 3.118180 4.670084 2.432359 0.000000 40 H 4.977623 6.169023 6.054523 4.949560 0.000000 41 H 4.493114 6.262722 4.787556 2.503784 4.296846 42 H 6.390125 7.160921 4.508417 5.347925 4.604109 43 H 6.817052 5.601261 6.642714 8.325656 9.336514 44 H 7.238827 8.323602 3.674287 4.678560 7.084047 45 H 7.987600 6.718160 7.449227 9.299768 11.177821 46 H 5.511969 4.933192 4.312695 5.976711 9.459308 47 H 9.717376 8.516739 8.798573 10.733982 13.276870 48 H 7.828189 7.209764 6.383699 8.044733 11.889731 41 42 43 44 45 41 H 0.000000 42 H 6.216095 0.000000 43 H 10.467249 7.585174 0.000000 44 H 5.802061 4.162224 9.279735 0.000000 45 H 11.648117 9.216796 2.267008 10.098648 0.000000 46 H 8.453405 7.915407 4.784090 7.358602 4.293678 47 H 13.191746 11.096668 4.714175 11.250901 2.456484 48 H 10.495466 10.066031 6.340640 8.891016 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757737 0.0628111 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1733196406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2532 2090. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1640 861. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000016 -0.000001012 -0.000000822 2 9 0.000000066 -0.000000851 -0.000000366 3 9 0.000000091 0.000000138 -0.000000199 4 8 -0.000000107 0.000000378 0.000000043 5 7 -0.000000118 -0.000000404 0.000000816 6 7 0.000000145 0.000000011 -0.000000313 7 7 -0.000000246 -0.000000025 0.000000694 8 7 -0.000000239 -0.000000563 0.000001280 9 7 -0.000000074 0.000001159 0.000000289 10 6 0.000000224 -0.000000129 0.000000013 11 6 0.000000037 0.000000031 -0.000000433 12 6 -0.000000035 -0.000000400 0.000000329 13 6 0.000000035 0.000000066 -0.000000361 14 6 0.000000202 0.000000160 -0.000001007 15 6 0.000000167 -0.000000400 -0.000000392 16 6 -0.000000095 -0.000000566 0.000000157 17 6 -0.000000091 0.000000480 -0.000000111 18 6 -0.000000150 -0.000000293 -0.000000529 19 6 0.000000157 -0.000000361 -0.000000190 20 6 -0.000000111 0.000000474 0.000000039 21 6 -0.000000101 -0.000000639 0.000001340 22 6 0.000000301 -0.000000730 -0.000000415 23 6 0.000000015 0.000000162 -0.000000554 24 6 0.000000113 0.000000043 -0.000000168 25 6 -0.000000117 0.000000078 0.000001887 26 6 0.000000101 -0.000000233 -0.000000282 27 6 -0.000000095 0.000000612 -0.000000146 28 6 -0.000000073 0.000000041 0.000000062 29 6 -0.000000095 0.000000807 0.000000063 30 6 0.000000026 0.000000639 -0.000000049 31 6 -0.000000045 0.000000908 0.000000116 32 1 0.000000117 -0.000000449 -0.000000716 33 1 -0.000000059 -0.000000427 0.000000462 34 1 -0.000000046 -0.000000925 0.000000237 35 1 0.000000082 0.000000665 -0.000000733 36 1 0.000000108 0.000000437 -0.000000945 37 1 0.000000150 0.000000240 -0.000001264 38 1 -0.000000071 0.000000496 0.000000568 39 1 -0.000000008 0.000000776 0.000000150 40 1 0.000000053 -0.000000735 -0.000000387 41 1 -0.000000027 0.000000879 0.000000029 42 1 -0.000000158 -0.000001053 0.000001026 43 1 0.000000154 -0.000001004 -0.000000511 44 1 -0.000000257 0.000000208 0.000001786 45 1 0.000000068 -0.000000572 -0.000000448 46 1 0.000000005 0.000000688 -0.000000030 47 1 0.000000067 -0.000000049 -0.000000174 48 1 -0.000000085 0.000001242 0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001887 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000061 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= -1.05D-11 DEPred=-1.87D-11 R= 5.58D-01 Trust test= 5.58D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-6.74530766D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390897D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 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A59 2.25213 0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 -0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 -0.00000 0.00000 -0.00000 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D85 0.00233 -0.00000 0.00000 -0.00000 -0.00000 0.00233 D86 -3.13412 0.00000 0.00000 0.00000 0.00000 -3.13412 D87 3.13798 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D88 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D89 -3.03442 -0.00000 0.00000 -0.00000 -0.00000 -3.03442 D90 0.10804 0.00000 0.00000 -0.00000 -0.00000 0.10804 D91 0.11334 0.00000 0.00000 0.00000 0.00000 0.11334 D92 -3.02738 0.00000 0.00000 0.00000 0.00000 -3.02738 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 0.00168 0.00000 0.00000 0.00000 0.00000 0.00168 D95 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D96 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D97 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D98 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D99 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D100 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D101 -3.13562 0.00000 0.00000 0.00000 0.00000 -3.13561 D102 0.01473 0.00000 0.00000 0.00000 0.00000 0.01473 D103 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 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 0.000050 0.000004 NO Predicted change in Energy=-2.424093D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740238 -1.726744 2.571931 2 9 0 -3.562984 -1.071725 1.753733 3 9 0 -7.004194 -1.083816 -1.411492 4 8 0 -0.860877 0.258416 -1.269413 5 7 0 -2.103432 2.031829 0.710575 6 7 0 1.541891 -1.033036 0.241345 7 7 0 -1.798950 2.729490 -0.403100 8 7 0 -3.482859 3.731129 0.711410 9 7 0 8.620896 0.986251 -1.665581 10 6 0 -1.547673 -0.221137 -0.144941 11 6 0 -0.889171 -1.576774 0.259132 12 6 0 -1.407270 0.798713 1.007972 13 6 0 -3.027267 -0.455961 -0.471874 14 6 0 -0.801489 -2.524483 -0.938164 15 6 0 0.471838 -1.400775 0.874598 16 6 0 -3.961824 -0.867179 0.477997 17 6 0 -3.505989 -0.269882 -1.770081 18 6 0 2.641009 -0.979587 1.066897 19 6 0 -5.299327 -1.084660 0.194711 20 6 0 -4.839767 -0.476106 -2.105833 21 6 0 -3.110392 2.639885 1.357012 22 6 0 2.392177 -1.322889 2.372483 23 6 0 -5.716760 -0.880291 -1.111854 24 6 0 3.933570 -0.568408 0.501219 25 6 0 -2.655832 3.736681 -0.357998 26 6 0 5.117448 -0.612716 1.250853 27 6 0 3.990418 -0.117227 -0.824679 28 6 0 6.322799 -0.213580 0.698917 29 6 0 5.191535 0.283524 -1.386914 30 6 0 6.367413 0.238952 -0.627052 31 6 0 7.609972 0.651040 -1.200501 32 1 0 -1.538715 -2.019649 1.021258 33 1 0 -0.345886 1.022459 1.144158 34 1 0 -1.815367 0.405585 1.939291 35 1 0 -0.137771 -2.107006 -1.696572 36 1 0 -1.789405 -2.680590 -1.379116 37 1 0 -0.406973 -3.493566 -0.621789 38 1 0 -1.036867 1.216788 -1.329818 39 1 0 -2.794843 0.038100 -2.528392 40 1 0 -5.988629 -1.401941 0.967914 41 1 0 -5.200521 -0.328860 -3.117458 42 1 0 -3.527662 2.261450 2.279962 43 1 0 3.074636 -1.355158 3.209621 44 1 0 -2.674793 4.499365 -1.124220 45 1 0 5.104021 -0.969976 2.275518 46 1 0 3.073654 -0.085940 -1.403036 47 1 0 7.234550 -0.252398 1.285445 48 1 0 5.227020 0.633221 -2.413305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429020 0.000000 3 F 8.732540 4.675545 0.000000 4 O 4.610896 4.267326 6.289843 0.000000 5 N 5.067344 3.584762 6.182870 2.934159 0.000000 6 N 2.560373 5.324336 8.704598 3.118258 4.785599 7 N 5.929276 4.713065 6.530906 2.781490 1.348967 8 N 7.147340 4.915309 6.331683 4.781024 2.188708 9 N 9.349953 12.820838 15.763666 9.517915 11.034063 10 C 3.857821 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358262 2.388551 3.834090 12 C 3.665474 2.949881 6.381479 2.403529 1.446949 13 C 5.007368 2.370545 4.134372 2.416537 2.905298 14 C 3.915876 4.121004 6.385383 2.803173 5.017308 15 C 1.749067 4.142576 7.824176 3.020899 4.294379 16 C 5.218506 1.352190 3.587912 3.733133 3.451371 17 C 6.245476 3.614342 3.609503 2.743426 3.663154 18 C 2.536987 6.242576 9.959077 4.387961 5.630747 19 C 6.522254 2.333582 2.342320 4.862854 4.493591 20 C 7.387965 4.108672 2.352906 4.131668 4.659337 21 C 5.947338 3.760090 6.057413 4.198788 1.342230 22 C 1.712244 5.992485 10.132493 5.132864 5.850348 23 C 7.481950 3.589845 1.337420 4.990098 4.985763 24 C 3.978311 7.617115 11.115700 5.177403 6.576508 25 C 7.068719 5.329456 6.576876 4.018814 2.086508 26 C 4.705983 8.707093 12.419510 6.546066 7.708867 27 C 4.969022 8.038231 11.052608 4.886098 6.641570 28 C 6.079707 9.978865 13.521090 7.463398 8.720284 29 C 6.287104 9.399040 12.272165 6.053604 7.789260 30 C 6.764803 10.295572 13.459753 7.256803 8.761214 31 C 8.190137 11.684620 14.718291 8.480223 9.995449 32 H 2.772005 2.352178 6.055206 3.300942 4.102426 33 H 3.282731 3.886760 7.436451 2.583468 2.072628 34 H 3.387946 2.295874 6.353738 3.350895 2.058493 35 H 4.374428 4.970764 6.948090 2.510093 5.175726 36 H 4.787452 3.943193 5.453876 3.084145 5.164524 37 H 3.825912 4.633446 7.067805 3.834425 5.931540 38 H 5.200590 4.596395 6.395971 0.976268 2.442347 39 H 6.451726 4.489805 4.497199 2.318144 3.865736 40 H 6.925028 2.571052 2.606559 5.835774 5.191508 41 H 8.343611 5.192483 2.594902 4.753174 5.460645 42 H 5.848582 3.374644 6.074859 4.870519 2.131697 43 H 2.448293 6.801319 11.091039 6.176863 6.673028 44 H 8.005524 6.333131 7.070937 4.614869 3.127565 45 H 4.438825 8.683294 12.657641 7.046666 7.962867 46 H 4.892590 7.414980 10.127135 3.951832 5.979508 47 H 6.782687 10.838696 14.515735 8.504362 9.630477 48 H 7.110079 9.875991 12.391709 6.205760 8.090133 6 7 8 9 10 6 N 0.000000 7 N 5.072784 0.000000 8 N 6.940198 2.254099 0.000000 9 N 7.604354 10.639827 12.636666 0.000000 10 C 3.217733 2.972539 4.483156 10.352291 0.000000 11 C 2.491191 4.450860 5.924998 10.035686 1.560337 12 C 3.555359 2.423311 3.604869 10.380134 1.545644 13 C 4.660354 3.414761 4.374865 11.797653 1.533371 14 C 3.017795 5.374519 7.003108 10.081454 2.547822 15 C 1.296632 4.883449 6.480949 8.863269 2.551359 16 C 5.511297 4.288401 4.629074 12.897867 2.575568 17 C 5.487197 3.711988 4.708123 12.192216 2.545282 18 C 1.375665 5.969202 7.734273 6.862215 4.425930 19 C 6.841572 5.211310 5.172848 14.195843 3.864705 20 C 6.822387 4.735157 5.242031 13.547020 3.840311 21 C 6.031484 2.196794 1.321494 12.226761 3.589345 22 C 2.312736 6.456871 7.925801 7.773996 4.803509 23 C 7.385289 5.374206 5.438731 14.469242 4.330207 24 C 2.450213 6.675006 8.575175 5.392866 5.530112 25 C 6.382029 1.323146 1.351902 11.680720 4.115547 26 C 3.739035 7.857637 9.650144 4.830779 6.820954 27 C 2.823189 6.465161 8.545132 4.833850 5.580617 28 C 4.872162 8.708554 10.569381 3.508802 7.915585 29 C 4.207666 7.471112 9.567343 3.511695 6.871251 30 C 5.065346 8.540633 10.536349 2.591367 7.943091 31 C 6.460390 9.668692 11.670186 1.162168 9.259447 32 H 3.327432 4.964961 6.078417 10.930335 2.143536 33 H 2.933230 2.723850 4.167105 9.396761 2.156988 34 H 4.027882 3.299636 3.917584 11.056576 2.192821 35 H 2.780324 5.274873 7.146455 9.288888 2.819909 36 H 4.054363 5.497423 6.953289 11.040930 2.762342 37 H 3.255346 6.380585 7.964592 10.132160 3.498196 38 H 3.765668 1.930763 4.058498 9.666347 1.931964 39 H 5.256048 3.571030 4.960660 11.487494 2.702494 40 H 7.574478 6.041673 5.717787 15.035856 4.728090 41 H 7.565549 5.319016 5.839015 13.959549 4.710706 42 H 6.380436 3.225884 2.149958 12.836701 3.995466 43 H 3.356149 7.313545 8.666725 7.746663 5.822786 44 H 7.088911 2.102278 2.147719 11.841774 4.951012 45 H 4.102513 8.277201 9.913694 5.632716 7.117894 46 H 2.438704 5.715662 7.875835 5.656007 4.791424 47 H 5.840027 9.661623 11.448182 3.487801 8.898001 48 H 4.837743 7.602599 9.758220 3.493153 7.195267 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522310 2.527556 0.000000 14 C 1.529497 3.898468 3.074134 0.000000 15 C 1.504035 2.895960 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394544 3.839257 4.483234 17 C 3.559973 3.641990 1.396117 3.617960 4.908804 18 C 3.670325 4.422034 5.896724 4.272911 2.218035 19 C 4.437995 4.399612 2.449868 4.856650 5.819667 20 C 4.734103 4.806555 2.440365 4.676215 6.160449 21 C 4.890744 2.532265 3.596664 6.104881 5.421441 22 C 3.911260 4.560580 6.181610 4.754336 2.436683 23 C 5.066587 5.087673 2.796963 5.185888 6.520402 24 C 4.932975 5.536280 7.029424 5.321544 3.579921 25 C 5.633360 3.472238 4.210603 6.555712 6.139631 26 C 6.163797 6.680051 8.326388 6.593972 4.726975 27 C 5.207237 5.773439 7.034708 5.363780 4.112839 28 C 7.352838 7.802194 9.426199 7.666536 5.972774 29 C 6.568498 7.038830 8.302580 6.633446 5.497893 30 C 7.532609 7.964442 9.421624 7.689377 6.300909 31 C 8.906689 9.284924 10.719477 8.994745 7.711610 32 H 1.094934 2.821457 2.624948 2.153531 2.108753 33 H 2.799007 1.093227 3.462237 4.138169 2.571653 34 H 2.758717 1.090160 2.832786 4.230011 3.102872 35 H 2.161141 4.167660 3.546128 1.090867 2.735197 36 H 2.170873 4.236716 2.702659 1.093063 3.439532 37 H 2.163939 4.698976 4.014407 1.093096 2.718688 38 H 3.217230 2.403591 2.737855 3.769072 3.739957 39 H 3.742953 3.874243 2.127765 3.615123 4.931725 40 H 5.151447 5.082649 3.426008 5.639119 6.461141 41 H 5.616617 5.716584 3.426120 5.377877 7.018630 42 H 5.077140 2.872911 3.899656 6.379147 5.602048 43 H 4.946339 5.438190 7.182979 5.796188 3.496994 44 H 6.482405 4.455074 5.010494 7.271748 6.979127 45 H 6.352352 6.865264 8.598269 6.900674 4.858527 46 H 4.548557 5.164713 6.182655 4.602101 3.699440 47 H 8.294706 8.709931 10.413189 8.642033 6.871815 48 H 7.030917 7.466346 8.549194 6.963480 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629996 6.807181 0.000000 19 C 1.384363 2.782145 7.988785 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714445 4.289749 6.801717 4.473769 4.969047 22 C 6.646058 7.284094 1.372708 7.997417 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901079 7.784277 1.469617 9.252397 9.152960 25 C 4.857986 4.332354 7.233950 5.526199 5.056884 26 C 9.115659 9.143700 2.510216 10.480809 10.508669 27 C 8.093056 7.557328 2.478433 9.395448 8.929855 28 C 10.307739 10.134308 3.778591 11.665625 11.512533 29 C 9.412013 8.723531 3.757901 10.697272 10.085677 30 C 10.446904 9.952362 4.270877 11.770304 11.326914 31 C 11.791048 11.168577 5.700055 13.099972 12.533398 32 H 2.737659 3.837111 4.307425 3.962270 4.801891 33 H 4.133946 4.488785 3.596623 5.466075 5.744832 34 H 2.891814 4.132057 4.747532 4.171613 5.127123 35 H 4.570482 3.837359 4.077923 5.591404 4.993605 36 H 3.384780 2.985134 5.339004 4.164550 3.833089 37 H 4.554603 4.616776 4.296737 5.514040 5.563912 38 H 4.020757 2.915577 4.908674 5.078328 4.234399 39 H 3.349589 1.084259 6.596232 3.866306 2.150506 40 H 2.152655 3.865446 8.640534 1.083350 3.409542 41 H 3.840761 2.165719 8.911894 3.398744 1.084071 42 H 3.636467 4.776082 7.073072 4.322443 5.333950 43 H 7.563840 8.323454 2.218187 8.904275 9.574161 44 H 5.746594 4.884029 7.942144 6.309444 5.514163 45 H 9.242901 9.538830 2.743590 10.610022 10.877456 46 H 7.324383 6.592440 2.662021 8.582369 7.954143 47 H 11.242275 11.166725 4.655877 12.608745 12.543522 48 H 9.749137 8.803112 4.626057 10.979838 10.132390 21 22 23 24 25 21 C 0.000000 22 C 6.856605 0.000000 23 C 5.027931 8.836931 0.000000 24 C 7.787357 2.539047 9.789185 0.000000 25 C 2.085868 7.650959 5.590528 7.917845 0.000000 26 C 8.848053 3.031419 11.092071 1.401956 9.051494 27 C 7.923569 3.772246 9.741357 1.401714 7.696950 28 C 9.877269 4.413749 12.193210 2.423510 9.865974 29 C 9.055581 4.954799 10.973651 2.423491 8.635052 30 C 9.976461 5.219105 12.145575 2.801503 9.681190 31 C 11.199222 6.624801 13.414716 4.230701 10.752568 32 H 4.928910 4.214641 4.827459 5.685283 6.023755 33 H 3.209964 3.808731 6.128322 4.610637 3.867728 34 H 2.647307 4.569323 5.117013 6.005580 4.132810 35 H 6.379171 4.855171 5.742111 4.875796 6.502391 36 H 6.126896 5.779574 4.328582 6.383527 6.555512 37 H 6.988802 4.638183 5.938284 5.353318 7.576505 38 H 3.680186 5.649366 5.132899 5.589711 3.148864 39 H 4.686707 7.264712 3.374555 7.403914 4.290622 40 H 4.977148 8.498057 2.161357 9.968079 6.266659 41 H 5.762201 9.422133 2.143135 9.827707 5.533415 42 H 1.081279 6.921022 5.115379 8.175696 3.145668 43 H 7.592569 1.080552 9.807614 2.948251 8.455353 44 H 3.131122 8.473474 6.180163 8.484977 1.081269 45 H 9.019498 2.736430 11.338944 2.163181 9.450045 46 H 7.300029 4.031004 8.831034 2.144392 6.966459 47 H 10.741893 5.077025 13.186271 3.407542 10.790427 48 H 9.367733 5.896309 11.124334 3.407547 8.717517 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807105 6.131721 8.072744 7.510004 8.386005 33 H 5.703789 4.896809 6.796867 6.133138 6.987092 34 H 7.040938 6.451357 8.255401 7.757268 8.577399 35 H 6.207862 4.664908 7.145796 5.849104 6.997487 36 H 7.674468 6.347014 8.729960 7.584164 8.696149 37 H 6.505791 5.547782 7.602131 6.796699 7.734600 38 H 6.919721 5.225739 7.767007 6.298192 7.501560 39 H 8.792645 6.997609 9.675239 8.071272 9.359614 40 H 11.137678 10.219846 12.371573 11.549115 12.566154 41 H 11.208175 9.474966 12.139394 10.552943 11.846587 42 H 9.168306 8.474575 10.278962 9.663465 10.509698 43 H 2.925931 4.318183 4.261150 5.319273 5.301285 44 H 9.617347 8.113426 10.319512 8.928686 10.007986 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302473 3.269918 0.000000 34 H 9.937583 2.607888 1.781051 0.000000 35 H 8.238958 3.058901 4.231621 4.727255 0.000000 36 H 9.973963 2.502295 4.707784 4.531774 1.776984 37 H 9.043454 2.480499 4.849411 4.872996 1.774874 38 H 8.666292 4.031617 2.576001 3.457049 3.462729 39 H 10.507101 4.290944 4.522608 4.588530 3.514745 40 H 13.922596 4.492899 6.144047 4.650466 6.467545 41 H 12.990136 5.778975 6.599614 6.129386 5.550870 42 H 11.779386 4.885494 3.598451 2.547989 6.810844 43 H 6.636510 5.149126 4.649642 5.350335 5.912324 44 H 10.981430 6.956385 4.760065 5.184858 7.099873 45 H 4.581505 6.841121 5.911959 7.062801 6.674334 46 H 4.600254 5.557912 4.405679 5.942666 3.805802 47 H 2.671529 8.953388 7.688189 9.097333 8.165973 48 H 2.673887 8.037979 6.623015 8.282036 6.066592 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969672 4.804739 0.000000 39 H 3.118174 4.670088 2.432358 0.000000 40 H 4.977647 6.169030 6.054524 4.949560 0.000000 41 H 4.493125 6.262734 4.787556 2.503786 4.296846 42 H 6.390160 7.160941 4.508425 5.347951 4.604157 43 H 6.817050 5.601259 6.642731 8.325668 9.336499 44 H 7.238828 8.323605 3.674287 4.678568 7.084063 45 H 7.987608 6.718181 7.449221 9.299776 11.177804 46 H 5.511998 4.933257 4.312638 5.976711 9.459294 47 H 9.717395 8.516783 8.798548 10.733987 13.276850 48 H 7.828225 7.209839 6.383633 8.044731 11.889714 41 42 43 44 45 41 H 0.000000 42 H 6.216132 0.000000 43 H 10.467255 7.585148 0.000000 44 H 5.802073 4.162224 9.279739 0.000000 45 H 11.648124 9.216729 2.267006 10.098607 0.000000 46 H 8.453415 7.915308 4.784090 7.358492 4.293678 47 H 13.191755 11.096563 4.714172 11.250814 2.456485 48 H 10.495477 10.065900 6.340639 8.890863 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757723 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741325368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1634 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1634 1441. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000195 -0.000000874 -0.000000400 2 9 0.000000137 -0.000000916 -0.000000183 3 9 0.000000029 0.000000123 -0.000000299 4 8 0.000000003 0.000000480 0.000000253 5 7 -0.000000129 -0.000000413 0.000000871 6 7 -0.000000009 -0.000000014 -0.000000386 7 7 -0.000000054 0.000000211 0.000001462 8 7 -0.000000150 -0.000000391 0.000001824 9 7 -0.000000101 0.000001108 0.000000254 10 6 -0.000000149 0.000000048 -0.000000055 11 6 0.000000164 -0.000000334 -0.000000678 12 6 -0.000000007 -0.000000586 0.000000409 13 6 0.000000048 -0.000000043 0.000000176 14 6 0.000000073 0.000000479 -0.000000834 15 6 0.000000069 -0.000000208 -0.000000670 16 6 0.000000142 -0.000000280 -0.000000639 17 6 -0.000000001 0.000000453 0.000000044 18 6 0.000000246 -0.000000205 -0.000000366 19 6 -0.000000085 -0.000000413 -0.000000427 20 6 0.000000080 0.000000546 -0.000000125 21 6 -0.000000260 -0.000000704 0.000000882 22 6 -0.000000032 -0.000000801 -0.000000587 23 6 0.000000020 0.000000013 0.000000114 24 6 -0.000000048 0.000000031 -0.000000315 25 6 -0.000000342 -0.000000236 0.000001087 26 6 -0.000000062 -0.000000146 -0.000000277 27 6 0.000000033 0.000000454 0.000000066 28 6 0.000000117 0.000000153 -0.000000300 29 6 -0.000000056 0.000000846 0.000000038 30 6 -0.000000099 0.000000586 0.000000101 31 6 0.000000006 0.000000914 0.000000175 32 1 0.000000111 -0.000000530 -0.000000677 33 1 -0.000000050 -0.000000494 0.000000406 34 1 0.000000045 -0.000000778 0.000000207 35 1 0.000000080 0.000000593 -0.000000770 36 1 0.000000137 0.000000395 -0.000000967 37 1 0.000000228 0.000000169 -0.000001303 38 1 -0.000000115 0.000000390 0.000000485 39 1 -0.000000082 0.000000811 0.000000055 40 1 0.000000136 -0.000000708 -0.000000412 41 1 -0.000000039 0.000000881 -0.000000025 42 1 -0.000000033 -0.000001110 0.000000883 43 1 0.000000107 -0.000001094 -0.000000523 44 1 -0.000000317 0.000000330 0.000001804 45 1 0.000000108 -0.000000582 -0.000000386 46 1 -0.000000035 0.000000728 -0.000000049 47 1 0.000000013 -0.000000090 -0.000000170 48 1 -0.000000071 0.000001205 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001824 RMS 0.000000517 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 0.000000056 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= 2.82D-11 DEPred=-2.42D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-5.85336267D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 -0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 -0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 0.00000 0.00000 0.00000 0.00000 1.94474 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18966 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 -0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05250 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 -0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 0.00000 0.00000 1.92864 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92267 0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A59 2.25213 -0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 A61 2.08619 -0.00000 0.00000 -0.00000 -0.00000 2.08619 A62 2.12735 -0.00000 0.00000 -0.00000 -0.00000 2.12735 A63 2.12710 0.00000 0.00000 0.00000 0.00000 2.12710 A64 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A66 2.00426 -0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A68 2.15643 -0.00000 0.00000 -0.00000 -0.00000 2.15643 A69 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A71 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A72 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 -0.00000 0.00000 -0.00000 -0.00000 2.10384 A75 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A76 2.10118 -0.00000 0.00000 -0.00000 -0.00000 2.10118 A77 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 3.12695 -0.00000 0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D5 -2.79238 -0.00000 0.00000 -0.00000 -0.00000 -2.79238 D6 -0.71241 -0.00000 0.00000 -0.00000 -0.00000 -0.71241 D7 1.41114 0.00000 0.00000 -0.00000 -0.00000 1.41114 D8 3.10118 -0.00000 0.00000 -0.00001 -0.00001 3.10117 D9 0.00207 -0.00000 0.00000 -0.00000 -0.00000 0.00207 D10 -0.99655 -0.00000 0.00000 -0.00001 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-0.00000 -0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.994773D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726675 2.571948 2 9 0 -3.562993 -1.071738 1.753723 3 9 0 -7.004173 -1.083851 -1.411535 4 8 0 -0.860873 0.258459 -1.269386 5 7 0 -2.103472 2.031835 0.710606 6 7 0 1.541902 -1.033020 0.241348 7 7 0 -1.798985 2.729517 -0.403054 8 7 0 -3.482945 3.731099 0.711429 9 7 0 8.620929 0.986142 -1.665623 10 6 0 -1.547675 -0.221113 -0.144925 11 6 0 -0.889162 -1.576748 0.259139 12 6 0 -1.407294 0.798728 1.007998 13 6 0 -3.027263 -0.455951 -0.471874 14 6 0 -0.801470 -2.524448 -0.938164 15 6 0 0.471846 -1.400739 0.874606 16 6 0 -3.961824 -0.867187 0.477984 17 6 0 -3.505975 -0.269869 -1.770084 18 6 0 2.641019 -0.979561 1.066900 19 6 0 -5.299321 -1.084684 0.194685 20 6 0 -4.839746 -0.476108 -2.105850 21 6 0 -3.110464 2.639856 1.357026 22 6 0 2.392183 -1.322836 2.372492 23 6 0 -5.716744 -0.880311 -1.111883 24 6 0 3.933584 -0.568407 0.501215 25 6 0 -2.655897 3.736682 -0.357963 26 6 0 5.117462 -0.612711 1.250850 27 6 0 3.990438 -0.117256 -0.824693 28 6 0 6.322818 -0.213603 0.698904 29 6 0 5.191559 0.283468 -1.386937 30 6 0 6.367437 0.238899 -0.627075 31 6 0 7.610001 0.650957 -1.200534 32 1 0 -1.538702 -2.019634 1.021261 33 1 0 -0.345913 1.022488 1.144191 34 1 0 -1.815389 0.405587 1.939312 35 1 0 -0.137761 -2.106957 -1.696571 36 1 0 -1.789385 -2.680566 -1.379113 37 1 0 -0.406938 -3.493527 -0.621796 38 1 0 -1.036876 1.216828 -1.329786 39 1 0 -2.794826 0.038128 -2.528387 40 1 0 -5.988625 -1.401979 0.967879 41 1 0 -5.200492 -0.328859 -3.117478 42 1 0 -3.527743 2.261399 2.279963 43 1 0 3.074640 -1.355094 3.209632 44 1 0 -2.674861 4.499375 -1.124176 45 1 0 5.104031 -0.969947 2.275523 46 1 0 3.073675 -0.085973 -1.403051 47 1 0 7.234568 -0.252419 1.285433 48 1 0 5.227048 0.633141 -2.413336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429024 0.000000 3 F 8.732543 4.675546 0.000000 4 O 4.610875 4.267325 6.289843 0.000000 5 N 5.067316 3.584754 6.182868 2.934159 0.000000 6 N 2.560374 5.324352 8.704596 3.118263 4.785634 7 N 5.929245 4.713061 6.530910 2.781494 1.348967 8 N 7.147316 4.915285 6.331648 4.781017 2.188708 9 N 9.349954 12.820872 15.763669 9.517936 11.034161 10 C 3.857807 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358259 2.388550 3.834090 12 C 3.665447 2.949879 6.381481 2.403527 1.446949 13 C 5.007362 2.370545 4.134373 2.416537 2.905293 14 C 3.915890 4.120998 6.385368 2.803177 5.017307 15 C 1.749068 4.142585 7.824175 3.020891 4.294383 16 C 5.218507 1.352190 3.587912 3.733132 3.451365 17 C 6.245468 3.614341 3.609503 2.743427 3.663152 18 C 2.536987 6.242594 9.959079 4.387958 5.630777 19 C 6.522257 2.333582 2.342320 4.862855 4.493586 20 C 7.387961 4.108671 2.352906 4.131669 4.659335 21 C 5.947315 3.760064 6.057384 4.198780 1.342230 22 C 1.712244 5.992498 10.132496 5.132849 5.850350 23 C 7.481951 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617137 11.115702 5.177408 6.576561 25 C 7.068692 5.329441 6.576858 4.018811 2.086508 26 C 4.705983 8.707116 12.419512 6.546068 7.708915 27 C 4.969022 8.038257 11.052608 4.886116 6.641647 28 C 6.079708 9.978892 13.521093 7.463405 8.720349 29 C 6.287104 9.399069 12.272165 6.053625 7.789349 30 C 6.764804 10.295601 13.459755 7.256819 8.761296 31 C 8.190138 11.684652 14.718293 8.480242 9.995541 32 H 2.772009 2.352182 6.055209 3.300943 4.102423 33 H 3.282700 3.886761 7.436452 2.583463 2.072628 34 H 3.387922 2.295877 6.353745 3.350894 2.058493 35 H 4.374443 4.970757 6.948065 2.510094 5.175725 36 H 4.787463 3.943181 5.453857 3.084160 5.164524 37 H 3.825936 4.633447 7.067795 3.834427 5.931539 38 H 5.200565 4.596393 6.395971 0.976267 2.442348 39 H 6.451716 4.489805 4.497198 2.318147 3.865737 40 H 6.925035 2.571051 2.606560 5.835774 5.191502 41 H 8.343606 5.192482 2.594902 4.753176 5.460645 42 H 5.848562 3.374607 6.074819 4.870508 2.131696 43 H 2.448292 6.801333 11.091043 6.176846 6.673025 44 H 8.005495 6.333118 7.070921 4.614868 3.127565 45 H 4.438825 8.683314 12.657645 7.046662 7.962899 46 H 4.892590 7.415006 10.127134 3.951856 5.979591 47 H 6.782687 10.838722 14.515739 8.504368 9.630537 48 H 7.110080 9.876022 12.391708 6.205787 8.090234 6 7 8 9 10 6 N 0.000000 7 N 5.072816 0.000000 8 N 6.940237 2.254099 0.000000 9 N 7.604353 10.639927 12.636809 0.000000 10 C 3.217745 2.972542 4.483145 10.352319 0.000000 11 C 2.491190 4.450864 5.924990 10.035684 1.560337 12 C 3.555391 2.423311 3.604869 10.380204 1.545644 13 C 4.660360 3.414763 4.374841 11.797671 1.533370 14 C 3.017780 5.374525 7.003094 10.081421 2.547822 15 C 1.296631 4.883452 6.480954 8.863269 2.551358 16 C 5.511306 4.288401 4.629045 12.897890 2.575567 17 C 5.487196 3.711994 4.708097 12.192222 2.545282 18 C 1.375665 5.969226 7.734314 6.862216 4.425937 19 C 6.841577 5.211312 5.172814 14.195860 3.864704 20 C 6.822384 4.735163 5.241999 13.547020 3.840310 21 C 6.031523 2.196793 1.321494 12.226887 3.589334 22 C 2.312736 6.456865 7.925813 7.773998 4.803505 23 C 7.385289 5.374210 5.438697 14.469249 4.330206 24 C 2.450212 6.675054 8.575246 5.392867 5.530128 25 C 6.382064 1.323146 1.351902 11.680850 4.115542 26 C 3.739035 7.857679 9.650215 4.830780 6.820966 27 C 2.823189 6.465238 8.545230 4.833850 5.580642 28 C 4.872161 8.708613 10.569475 3.508803 7.915602 29 C 4.207666 7.471204 9.567462 3.511694 6.871279 30 C 5.065346 8.540715 10.536465 2.591367 7.943115 31 C 6.460389 9.668785 11.670319 1.162168 9.259473 32 H 3.327430 4.964962 6.078404 10.930332 2.143536 33 H 2.933273 2.723845 4.167112 9.396842 2.156988 34 H 4.027912 3.299636 3.917584 11.056643 2.192823 35 H 2.780312 5.274877 7.146441 9.288858 2.819906 36 H 4.054352 5.497434 6.953270 11.040901 2.762345 37 H 3.255317 6.380589 7.964580 10.132098 3.498197 38 H 3.765683 1.930768 4.058493 9.666395 1.931964 39 H 5.256044 3.571038 4.960641 11.487496 2.702496 40 H 7.574485 6.041673 5.717752 15.035876 4.728089 41 H 7.565542 5.319023 5.838985 13.959542 4.710706 42 H 6.380474 3.225883 2.149958 12.836829 3.995450 43 H 3.356148 7.313533 8.666735 7.746666 5.822780 44 H 7.088945 2.102278 2.147719 11.841911 4.951009 45 H 4.102513 8.277224 9.913747 5.632717 7.117901 46 H 2.438704 5.715749 7.875933 5.656006 4.791452 47 H 5.840026 9.661677 11.448274 3.487802 8.898017 48 H 4.837742 7.602708 9.758355 3.493152 7.195298 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074128 0.000000 15 C 1.504035 2.895965 3.866445 2.483986 0.000000 16 C 3.161111 3.095450 1.394543 3.839248 4.483237 17 C 3.559971 3.641992 1.396117 3.617950 4.908800 18 C 3.670325 4.422060 5.896729 4.272901 2.218035 19 C 4.437994 4.399613 2.449868 4.856638 5.819670 20 C 4.734100 4.806556 2.440365 4.676202 6.160445 21 C 4.890735 2.532265 3.596640 6.104866 5.421447 22 C 3.911260 4.560581 6.181609 4.754338 2.436683 23 C 5.066585 5.087674 2.796963 5.185874 6.520401 24 C 4.932974 5.536322 7.029434 5.321526 3.579920 25 C 5.633356 3.472238 4.210589 6.555706 6.139634 26 C 6.163796 6.680087 8.326397 6.593957 4.726975 27 C 5.207235 5.773499 7.034722 5.363751 4.112838 28 C 7.352836 7.802241 9.426211 7.666516 5.972774 29 C 6.568496 7.038897 8.302597 6.633414 5.497893 30 C 7.532608 7.964503 9.421639 7.689349 6.300909 31 C 8.906687 9.284991 10.719495 8.994714 7.711610 32 H 1.094934 2.821455 2.624952 2.153531 2.108754 33 H 2.799011 1.093227 3.462237 4.138175 2.571661 34 H 2.758719 1.090160 2.832791 4.230012 3.102879 35 H 2.161141 4.167663 3.546115 1.090867 2.735200 36 H 2.170873 4.236718 2.702654 1.093063 3.439531 37 H 2.163939 4.698978 4.014405 1.093096 2.718684 38 H 3.217230 2.403591 2.737854 3.769076 3.739953 39 H 3.742951 3.874245 2.127766 3.615117 4.931719 40 H 5.151445 5.082649 3.426008 5.639106 6.461145 41 H 5.616613 5.716586 3.426120 5.377864 7.018624 42 H 5.077127 2.872910 3.899625 6.379125 5.602053 43 H 4.946339 5.438186 7.182978 5.796191 3.496994 44 H 6.482403 4.455074 5.010482 7.271745 6.979129 45 H 6.352352 6.865288 8.598274 6.900666 4.858527 46 H 4.548556 5.164778 6.182670 4.602068 3.699439 47 H 8.294704 8.709975 10.413200 8.642014 6.871814 48 H 7.030915 7.466421 8.549213 6.963442 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630007 6.807179 0.000000 19 C 1.384363 2.782145 7.988793 0.000000 20 C 2.756790 1.390762 8.141355 2.423641 0.000000 21 C 3.714416 4.289726 6.801758 4.473738 4.969020 22 C 6.646065 7.284088 1.372708 7.997424 8.548292 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901094 7.784277 1.469616 9.252408 9.152958 25 C 4.857969 4.332340 7.233983 5.526181 5.056867 26 C 9.115674 9.143700 2.510216 10.480821 10.508667 27 C 8.093073 7.557331 2.478432 9.395460 8.929854 28 C 10.307756 10.134310 3.778591 11.665639 11.512531 29 C 9.412033 8.723536 3.757900 10.697286 10.085677 30 C 10.446924 9.952366 4.270877 11.770319 11.326914 31 C 11.791070 11.168583 5.700055 13.099988 12.533399 32 H 2.737664 3.837115 4.307424 3.962274 4.801894 33 H 4.133947 4.488784 3.596657 5.466076 5.744832 34 H 2.891819 4.132063 4.747559 4.171620 5.127130 35 H 4.570468 3.837338 4.077918 5.591386 4.993581 36 H 3.384766 2.985130 5.338996 4.164533 3.833078 37 H 4.554601 4.616770 4.296716 5.514035 5.563903 38 H 4.020755 2.915576 4.908680 5.078327 4.234399 39 H 3.349589 1.084259 6.596226 3.866306 2.150505 40 H 2.152655 3.865446 8.640544 1.083350 3.409542 41 H 3.840760 2.165719 8.911887 3.398743 1.084071 42 H 3.636428 4.776052 7.073116 4.322400 5.333915 43 H 7.563847 8.323448 2.218187 8.904283 9.574157 44 H 5.746580 4.884018 7.942175 6.309429 5.514149 45 H 9.242913 9.538829 2.743591 10.610033 10.877454 46 H 7.324400 6.592444 2.662020 8.582380 7.954141 47 H 11.242292 11.166726 4.655877 12.608758 12.543521 48 H 9.749159 8.803118 4.626057 10.979852 10.132390 21 22 23 24 25 21 C 0.000000 22 C 6.856619 0.000000 23 C 5.027901 8.836933 0.000000 24 C 7.787425 2.539048 9.789188 0.000000 25 C 2.085868 7.650961 5.590511 7.917906 0.000000 26 C 8.848120 3.031420 11.092075 1.401956 9.051552 27 C 7.923659 3.772246 9.741361 1.401714 7.697041 28 C 9.877356 4.413750 12.193215 2.423510 9.866054 29 C 9.055688 4.954799 10.973656 2.423491 8.635163 30 C 9.976566 5.219106 12.145580 2.801503 9.681295 31 C 11.199340 6.624802 13.414723 4.230702 10.752688 32 H 4.928897 4.214642 4.827463 5.685282 6.023749 33 H 3.209972 3.808732 6.128323 4.610691 3.867730 34 H 2.647307 4.569327 5.117020 6.005621 4.132810 35 H 6.379159 4.855177 5.742089 4.875782 6.502385 36 H 6.126876 5.779575 4.328566 6.383512 6.555506 37 H 6.988790 4.638184 5.938276 5.353281 7.576500 38 H 3.680181 5.649354 5.132899 5.589732 3.148862 39 H 4.686689 7.264702 3.374555 7.403910 4.290612 40 H 4.977116 8.498067 2.161358 9.968092 6.266640 41 H 5.762176 9.422127 2.143135 9.827699 5.533400 42 H 1.081279 6.921042 5.115338 8.175767 3.145668 43 H 7.592581 1.080552 9.807617 2.948252 8.455352 44 H 3.131122 8.473474 6.180148 8.485038 1.081269 45 H 9.019548 2.736431 11.338948 2.163181 9.450084 46 H 7.300120 4.031004 8.831038 2.144392 6.966555 47 H 10.741977 5.077026 13.186276 3.407542 10.790504 48 H 9.367852 5.896310 11.124339 3.407547 8.717646 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807103 6.131719 8.072741 7.510001 8.386002 33 H 5.703834 4.896883 6.796924 6.133218 6.987165 34 H 7.040975 6.451412 8.255448 7.757330 8.577457 35 H 6.207852 4.664880 7.145779 5.849073 6.997461 36 H 7.674455 6.346991 8.729942 7.584137 8.696125 37 H 6.505759 5.547728 7.602090 6.796639 7.734546 38 H 6.919737 5.225780 7.767033 6.298240 7.501600 39 H 8.792640 6.997608 9.675236 8.071273 9.359614 40 H 11.137692 10.219860 12.371589 11.549131 12.566171 41 H 11.208168 9.474958 12.139387 10.552935 11.846580 42 H 9.168378 8.474665 10.279053 9.663571 10.509804 43 H 2.925932 4.318184 4.261152 5.319275 5.301287 44 H 9.617405 8.113519 10.319593 8.928801 10.008093 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302551 3.269918 0.000000 34 H 9.937647 2.607886 1.781051 0.000000 35 H 8.238929 3.058901 4.231630 4.727258 0.000000 36 H 9.973936 2.502293 4.707790 4.531773 1.776983 37 H 9.043396 2.480502 4.849416 4.872998 1.774873 38 H 8.666337 4.031618 2.575996 3.457050 3.462729 39 H 10.507102 4.290948 4.522607 4.588536 3.514727 40 H 13.922615 4.492902 6.144048 4.650471 6.467527 41 H 12.990129 5.778978 6.599613 6.129393 5.550843 42 H 11.779505 4.885474 3.598461 2.547987 6.810826 43 H 6.636513 5.149127 4.649638 5.350336 5.912331 44 H 10.981555 6.956381 4.760066 5.184858 7.099869 45 H 4.581505 6.841120 5.911989 7.062826 6.674332 46 H 4.600254 5.557910 4.405759 5.942724 3.805766 47 H 2.671529 8.953386 7.688241 9.097377 8.165960 48 H 2.673887 8.037976 6.623103 8.282104 6.066553 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969684 4.804740 0.000000 39 H 3.118178 4.670084 2.432359 0.000000 40 H 4.977628 6.169025 6.054523 4.949560 0.000000 41 H 4.493116 6.262724 4.787556 2.503784 4.296846 42 H 6.390129 7.160923 4.508418 5.347928 4.604112 43 H 6.817053 5.601262 6.642715 8.325657 9.336511 44 H 7.238827 8.323602 3.674287 4.678560 7.084046 45 H 7.987601 6.718162 7.449226 9.299770 11.177818 46 H 5.511973 4.933200 4.312689 5.976712 9.459306 47 H 9.717379 8.516745 8.798571 10.733983 13.276867 48 H 7.828193 7.209772 6.383691 8.044734 11.889730 41 42 43 44 45 41 H 0.000000 42 H 6.216099 0.000000 43 H 10.467249 7.585168 0.000000 44 H 5.802060 4.162224 9.279734 0.000000 45 H 11.648118 9.216786 2.267008 10.098644 0.000000 46 H 8.453407 7.915394 4.784090 7.358590 4.293677 47 H 13.191748 11.096654 4.714174 11.250891 2.456484 48 H 10.495469 10.066015 6.340640 8.890999 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757736 0.0628111 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735318557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2651. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 345 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2651. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3153 597. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000117 -0.000001029 -0.000000868 2 9 0.000000026 -0.000000843 -0.000000473 3 9 0.000000009 0.000000123 -0.000000235 4 8 -0.000000083 0.000000389 0.000000054 5 7 -0.000000080 -0.000000393 0.000000865 6 7 0.000000122 -0.000000011 -0.000000395 7 7 -0.000000365 -0.000000196 0.000000764 8 7 -0.000000353 -0.000000599 0.000001177 9 7 -0.000000086 0.000001161 0.000000298 10 6 0.000000115 -0.000000114 0.000000029 11 6 0.000000019 -0.000000001 -0.000000429 12 6 -0.000000086 -0.000000336 0.000000323 13 6 -0.000000052 0.000000023 -0.000000312 14 6 0.000000172 0.000000147 -0.000000972 15 6 0.000000071 -0.000000388 -0.000000332 16 6 -0.000000003 -0.000000537 0.000000145 17 6 -0.000000011 0.000000476 -0.000000018 18 6 -0.000000095 -0.000000328 -0.000000340 19 6 0.000000236 -0.000000363 -0.000000128 20 6 -0.000000088 0.000000495 -0.000000030 21 6 0.000000054 -0.000000694 0.000001271 22 6 0.000000245 -0.000000712 -0.000000414 23 6 0.000000032 0.000000152 -0.000000489 24 6 0.000000117 0.000000035 -0.000000163 25 6 -0.000000043 0.000000275 0.000001956 26 6 0.000000182 -0.000000213 -0.000000269 27 6 -0.000000044 0.000000633 -0.000000214 28 6 -0.000000075 0.000000049 -0.000000013 29 6 -0.000000012 0.000000814 0.000000085 30 6 0.000000031 0.000000624 -0.000000039 31 6 -0.000000136 0.000000880 0.000000154 32 1 0.000000156 -0.000000434 -0.000000743 33 1 -0.000000043 -0.000000427 0.000000459 34 1 -0.000000031 -0.000000911 0.000000223 35 1 0.000000105 0.000000675 -0.000000764 36 1 0.000000123 0.000000441 -0.000000941 37 1 0.000000151 0.000000244 -0.000001271 38 1 -0.000000081 0.000000491 0.000000546 39 1 -0.000000017 0.000000783 0.000000131 40 1 0.000000048 -0.000000736 -0.000000388 41 1 -0.000000040 0.000000880 0.000000006 42 1 -0.000000159 -0.000001047 0.000001026 43 1 0.000000127 -0.000001004 -0.000000551 44 1 -0.000000262 0.000000211 0.000001789 45 1 0.000000069 -0.000000564 -0.000000448 46 1 -0.000000026 0.000000696 -0.000000048 47 1 0.000000038 -0.000000052 -0.000000183 48 1 -0.000000093 0.000001239 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001956 RMS 0.000000518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000056 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= -2.73D-12 DEPred=-1.99D-11 R= 1.37D-01 Trust test= 1.37D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-6.57021835D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390895D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.138554D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740238 -1.726746 2.571931 2 9 0 -3.562983 -1.071725 1.753733 3 9 0 -7.004195 -1.083816 -1.411490 4 8 0 -0.860877 0.258416 -1.269414 5 7 0 -2.103431 2.031829 0.710575 6 7 0 1.541891 -1.033037 0.241345 7 7 0 -1.798950 2.729490 -0.403101 8 7 0 -3.482859 3.731129 0.711409 9 7 0 8.620895 0.986253 -1.665580 10 6 0 -1.547673 -0.221137 -0.144941 11 6 0 -0.889171 -1.576774 0.259132 12 6 0 -1.407270 0.798713 1.007971 13 6 0 -3.027267 -0.455961 -0.471874 14 6 0 -0.801489 -2.524483 -0.938165 15 6 0 0.471838 -1.400775 0.874598 16 6 0 -3.961824 -0.867178 0.477997 17 6 0 -3.505990 -0.269883 -1.770081 18 6 0 2.641009 -0.979587 1.066897 19 6 0 -5.299327 -1.084659 0.194712 20 6 0 -4.839767 -0.476107 -2.105832 21 6 0 -3.110392 2.639885 1.357011 22 6 0 2.392177 -1.322890 2.372483 23 6 0 -5.716760 -0.880291 -1.111853 24 6 0 3.933570 -0.568408 0.501219 25 6 0 -2.655831 3.736681 -0.357999 26 6 0 5.117448 -0.612717 1.250853 27 6 0 3.990418 -0.117226 -0.824679 28 6 0 6.322799 -0.213581 0.698917 29 6 0 5.191534 0.283525 -1.386913 30 6 0 6.367413 0.238953 -0.627051 31 6 0 7.609971 0.651041 -1.200500 32 1 0 -1.538715 -2.019649 1.021258 33 1 0 -0.345886 1.022459 1.144158 34 1 0 -1.815367 0.405585 1.939291 35 1 0 -0.137771 -2.107007 -1.696572 36 1 0 -1.789405 -2.680590 -1.379116 37 1 0 -0.406973 -3.493567 -0.621789 38 1 0 -1.036867 1.216788 -1.329819 39 1 0 -2.794844 0.038099 -2.528392 40 1 0 -5.988628 -1.401941 0.967915 41 1 0 -5.200521 -0.328860 -3.117457 42 1 0 -3.527661 2.261451 2.279961 43 1 0 3.074636 -1.355159 3.209621 44 1 0 -2.674792 4.499365 -1.124221 45 1 0 5.104022 -0.969977 2.275518 46 1 0 3.073654 -0.085939 -1.403035 47 1 0 7.234551 -0.252399 1.285445 48 1 0 5.227019 0.633223 -2.413304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429019 0.000000 3 F 8.732540 4.675545 0.000000 4 O 4.610897 4.267326 6.289843 0.000000 5 N 5.067345 3.584762 6.182870 2.934159 0.000000 6 N 2.560373 5.324336 8.704598 3.118259 4.785599 7 N 5.929277 4.713065 6.530905 2.781490 1.348967 8 N 7.147341 4.915309 6.331683 4.781024 2.188708 9 N 9.349953 12.820837 15.763667 9.517915 11.034062 10 C 3.857822 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358262 2.388551 3.834090 12 C 3.665475 2.949881 6.381479 2.403529 1.446949 13 C 5.007368 2.370545 4.134372 2.416537 2.905298 14 C 3.915875 4.121004 6.385383 2.803173 5.017308 15 C 1.749067 4.142576 7.824176 3.020899 4.294379 16 C 5.218506 1.352190 3.587912 3.733133 3.451371 17 C 6.245476 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242576 9.959077 4.387962 5.630747 19 C 6.522253 2.333582 2.342320 4.862854 4.493591 20 C 7.387965 4.108672 2.352906 4.131668 4.659337 21 C 5.947339 3.760090 6.057413 4.198788 1.342230 22 C 1.712244 5.992484 10.132493 5.132865 5.850348 23 C 7.481950 3.589845 1.337420 4.990098 4.985763 24 C 3.978311 7.617114 11.115701 5.177403 6.576507 25 C 7.068721 5.329456 6.576876 4.018814 2.086508 26 C 4.705983 8.707093 12.419510 6.546067 7.708867 27 C 4.969022 8.038230 11.052608 4.886099 6.641569 28 C 6.079707 9.978864 13.521090 7.463398 8.720284 29 C 6.287104 9.399039 12.272165 6.053604 7.789258 30 C 6.764803 10.295571 13.459753 7.256803 8.761213 31 C 8.190137 11.684619 14.718291 8.480223 9.995448 32 H 2.772005 2.352178 6.055205 3.300942 4.102427 33 H 3.282732 3.886760 7.436451 2.583468 2.072628 34 H 3.387947 2.295874 6.353738 3.350895 2.058493 35 H 4.374428 4.970764 6.948091 2.510093 5.175726 36 H 4.787451 3.943193 5.453876 3.084145 5.164524 37 H 3.825912 4.633446 7.067804 3.834425 5.931540 38 H 5.200591 4.596395 6.395971 0.976268 2.442347 39 H 6.451727 4.489805 4.497199 2.318144 3.865736 40 H 6.925028 2.571052 2.606559 5.835774 5.191508 41 H 8.343611 5.192483 2.594902 4.753174 5.460645 42 H 5.848583 3.374644 6.074859 4.870519 2.131697 43 H 2.448293 6.801319 11.091038 6.176864 6.673028 44 H 8.005525 6.333131 7.070938 4.614869 3.127565 45 H 4.438825 8.683293 12.657642 7.046667 7.962868 46 H 4.892590 7.414979 10.127135 3.951832 5.979507 47 H 6.782687 10.838696 14.515736 8.504363 9.630476 48 H 7.110079 9.875991 12.391709 6.205759 8.090131 6 7 8 9 10 6 N 0.000000 7 N 5.072784 0.000000 8 N 6.940198 2.254099 0.000000 9 N 7.604354 10.639826 12.636665 0.000000 10 C 3.217733 2.972538 4.483156 10.352290 0.000000 11 C 2.491191 4.450860 5.924998 10.035686 1.560337 12 C 3.555359 2.423311 3.604869 10.380133 1.545644 13 C 4.660355 3.414760 4.374865 11.797653 1.533371 14 C 3.017795 5.374519 7.003108 10.081455 2.547822 15 C 1.296632 4.883450 6.480949 8.863269 2.551359 16 C 5.511297 4.288401 4.629074 12.897867 2.575568 17 C 5.487198 3.711988 4.708123 12.192216 2.545282 18 C 1.375665 5.969203 7.734273 6.862215 4.425930 19 C 6.841571 5.211310 5.172847 14.195843 3.864705 20 C 6.822387 4.735157 5.242030 13.547020 3.840311 21 C 6.031484 2.196794 1.321494 12.226760 3.589345 22 C 2.312736 6.456872 7.925801 7.773997 4.803509 23 C 7.385289 5.374206 5.438731 14.469242 4.330207 24 C 2.450213 6.675006 8.575175 5.392866 5.530113 25 C 6.382029 1.323146 1.351902 11.680719 4.115548 26 C 3.739035 7.857638 9.650144 4.830779 6.820954 27 C 2.823190 6.465160 8.545131 4.833850 5.580617 28 C 4.872162 8.708554 10.569381 3.508802 7.915585 29 C 4.207666 7.471111 9.567342 3.511695 6.871251 30 C 5.065346 8.540633 10.536348 2.591367 7.943091 31 C 6.460390 9.668691 11.670185 1.162168 9.259446 32 H 3.327432 4.964961 6.078417 10.930335 2.143536 33 H 2.933230 2.723850 4.167105 9.396760 2.156988 34 H 4.027882 3.299636 3.917584 11.056574 2.192821 35 H 2.780324 5.274873 7.146455 9.288889 2.819909 36 H 4.054363 5.497423 6.953288 11.040931 2.762341 37 H 3.255346 6.380584 7.964592 10.132161 3.498196 38 H 3.765668 1.930763 4.058497 9.666346 1.931964 39 H 5.256048 3.571030 4.960660 11.487495 2.702494 40 H 7.574478 6.041673 5.717786 15.035855 4.728090 41 H 7.565549 5.319015 5.839015 13.959550 4.710707 42 H 6.380436 3.225884 2.149958 12.836700 3.995466 43 H 3.356149 7.313546 8.666725 7.746663 5.822786 44 H 7.088911 2.102278 2.147719 11.841773 4.951012 45 H 4.102513 8.277202 9.913695 5.632716 7.117895 46 H 2.438704 5.715661 7.875833 5.656007 4.791424 47 H 5.840027 9.661624 11.448182 3.487801 8.898001 48 H 4.837743 7.602598 9.758219 3.493153 7.195266 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522310 2.527556 0.000000 14 C 1.529497 3.898468 3.074134 0.000000 15 C 1.504035 2.895960 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394544 3.839257 4.483233 17 C 3.559973 3.641990 1.396117 3.617960 4.908804 18 C 3.670325 4.422034 5.896724 4.272911 2.218035 19 C 4.437995 4.399612 2.449868 4.856650 5.819667 20 C 4.734103 4.806555 2.440365 4.676215 6.160449 21 C 4.890744 2.532265 3.596664 6.104881 5.421442 22 C 3.911260 4.560580 6.181610 4.754336 2.436683 23 C 5.066587 5.087673 2.796963 5.185888 6.520402 24 C 4.932975 5.536280 7.029425 5.321545 3.579921 25 C 5.633360 3.472238 4.210603 6.555712 6.139631 26 C 6.163797 6.680051 8.326389 6.593972 4.726975 27 C 5.207237 5.773438 7.034708 5.363780 4.112839 28 C 7.352838 7.802193 9.426199 7.666537 5.972774 29 C 6.568498 7.038829 8.302580 6.633447 5.497893 30 C 7.532609 7.964442 9.421624 7.689377 6.300910 31 C 8.906689 9.284923 10.719477 8.994745 7.711610 32 H 1.094934 2.821457 2.624947 2.153531 2.108753 33 H 2.799007 1.093227 3.462237 4.138169 2.571653 34 H 2.758717 1.090160 2.832786 4.230012 3.102872 35 H 2.161141 4.167660 3.546128 1.090867 2.735197 36 H 2.170873 4.236716 2.702659 1.093063 3.439532 37 H 2.163939 4.698976 4.014407 1.093096 2.718688 38 H 3.217230 2.403591 2.737855 3.769072 3.739957 39 H 3.742952 3.874243 2.127765 3.615123 4.931725 40 H 5.151447 5.082649 3.426008 5.639119 6.461141 41 H 5.616617 5.716584 3.426120 5.377877 7.018630 42 H 5.077140 2.872911 3.899656 6.379147 5.602048 43 H 4.946339 5.438190 7.182979 5.796188 3.496994 44 H 6.482405 4.455074 5.010494 7.271748 6.979127 45 H 6.352352 6.865265 8.598269 6.900674 4.858527 46 H 4.548557 5.164712 6.182655 4.602101 3.699439 47 H 8.294706 8.709931 10.413189 8.642033 6.871815 48 H 7.030917 7.466345 8.549194 6.963480 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629996 6.807181 0.000000 19 C 1.384363 2.782145 7.988784 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714445 4.289750 6.801717 4.473769 4.969047 22 C 6.646058 7.284094 1.372708 7.997416 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901079 7.784277 1.469617 9.252397 9.152960 25 C 4.857986 4.332355 7.233950 5.526199 5.056884 26 C 9.115659 9.143700 2.510216 10.480809 10.508669 27 C 8.093055 7.557328 2.478433 9.395448 8.929855 28 C 10.307738 10.134308 3.778591 11.665625 11.512533 29 C 9.412013 8.723532 3.757901 10.697272 10.085678 30 C 10.446904 9.952362 4.270877 11.770304 11.326914 31 C 11.791047 11.168577 5.700055 13.099971 12.533398 32 H 2.737659 3.837111 4.307425 3.962270 4.801891 33 H 4.133946 4.488785 3.596623 5.466075 5.744832 34 H 2.891814 4.132057 4.747532 4.171614 5.127124 35 H 4.570482 3.837359 4.077923 5.591405 4.993605 36 H 3.384780 2.985134 5.339004 4.164550 3.833088 37 H 4.554603 4.616775 4.296737 5.514040 5.563911 38 H 4.020757 2.915577 4.908674 5.078328 4.234399 39 H 3.349589 1.084259 6.596232 3.866306 2.150506 40 H 2.152655 3.865446 8.640534 1.083350 3.409542 41 H 3.840761 2.165719 8.911894 3.398744 1.084071 42 H 3.636467 4.776082 7.073072 4.322443 5.333950 43 H 7.563840 8.323454 2.218187 8.904274 9.574161 44 H 5.746594 4.884030 7.942144 6.309445 5.514163 45 H 9.242901 9.538831 2.743590 10.610022 10.877457 46 H 7.324382 6.592441 2.662021 8.582368 7.954143 47 H 11.242274 11.166725 4.655877 12.608744 12.543522 48 H 9.749137 8.803112 4.626057 10.979837 10.132391 21 22 23 24 25 21 C 0.000000 22 C 6.856605 0.000000 23 C 5.027931 8.836931 0.000000 24 C 7.787357 2.539047 9.789185 0.000000 25 C 2.085868 7.650959 5.590529 7.917845 0.000000 26 C 8.848053 3.031419 11.092071 1.401956 9.051494 27 C 7.923568 3.772246 9.741357 1.401714 7.696949 28 C 9.877269 4.413749 12.193210 2.423510 9.865974 29 C 9.055580 4.954799 10.973651 2.423491 8.635051 30 C 9.976460 5.219105 12.145575 2.801503 9.681189 31 C 11.199221 6.624801 13.414716 4.230701 10.752567 32 H 4.928910 4.214641 4.827459 5.685283 6.023756 33 H 3.209964 3.808731 6.128322 4.610637 3.867728 34 H 2.647307 4.569322 5.117013 6.005580 4.132810 35 H 6.379171 4.855171 5.742112 4.875797 6.502391 36 H 6.126896 5.779574 4.328582 6.383527 6.555512 37 H 6.988802 4.638183 5.938284 5.353318 7.576505 38 H 3.680186 5.649367 5.132899 5.589711 3.148864 39 H 4.686707 7.264713 3.374555 7.403914 4.290623 40 H 4.977148 8.498056 2.161357 9.968079 6.266659 41 H 5.762201 9.422134 2.143135 9.827707 5.533415 42 H 1.081279 6.921022 5.115379 8.175696 3.145668 43 H 7.592569 1.080552 9.807614 2.948251 8.455354 44 H 3.131122 8.473475 6.180164 8.484977 1.081269 45 H 9.019498 2.736430 11.338944 2.163181 9.450046 46 H 7.300027 4.031004 8.831035 2.144392 6.966458 47 H 10.741892 5.077025 13.186271 3.407542 10.790427 48 H 9.367731 5.896309 11.124334 3.407547 8.717515 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807105 6.131721 8.072744 7.510004 8.386005 33 H 5.703789 4.896808 6.796866 6.133137 6.987091 34 H 7.040938 6.451356 8.255400 7.757267 8.577398 35 H 6.207862 4.664908 7.145796 5.849105 6.997487 36 H 7.674468 6.347014 8.729961 7.584165 8.696149 37 H 6.505791 5.547782 7.602132 6.796700 7.734600 38 H 6.919722 5.225739 7.767007 6.298192 7.501560 39 H 8.792646 6.997609 9.675240 8.071273 9.359615 40 H 11.137678 10.219846 12.371572 11.549115 12.566153 41 H 11.208176 9.474966 12.139395 10.552944 11.846588 42 H 9.168305 8.474574 10.278962 9.663464 10.509696 43 H 2.925931 4.318183 4.261150 5.319273 5.301285 44 H 9.617347 8.113425 10.319512 8.928684 10.007985 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302472 3.269919 0.000000 34 H 9.937582 2.607888 1.781051 0.000000 35 H 8.238958 3.058901 4.231621 4.727255 0.000000 36 H 9.973964 2.502295 4.707784 4.531774 1.776984 37 H 9.043455 2.480499 4.849411 4.872996 1.774874 38 H 8.666291 4.031617 2.576000 3.457049 3.462729 39 H 10.507101 4.290944 4.522608 4.588530 3.514745 40 H 13.922596 4.492898 6.144047 4.650466 6.467545 41 H 12.990137 5.778975 6.599614 6.129387 5.550870 42 H 11.779384 4.885495 3.598450 2.547989 6.810844 43 H 6.636511 5.149126 4.649643 5.350335 5.912324 44 H 10.981428 6.956385 4.760065 5.184858 7.099874 45 H 4.581505 6.841121 5.911960 7.062801 6.674334 46 H 4.600254 5.557912 4.405677 5.942665 3.805802 47 H 2.671529 8.953388 7.688188 9.097333 8.165974 48 H 2.673887 8.037979 6.623014 8.282035 6.066592 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969672 4.804738 0.000000 39 H 3.118174 4.670088 2.432358 0.000000 40 H 4.977648 6.169030 6.054524 4.949560 0.000000 41 H 4.493125 6.262733 4.787556 2.503786 4.296846 42 H 6.390160 7.160941 4.508425 5.347951 4.604157 43 H 6.817050 5.601259 6.642732 8.325668 9.336498 44 H 7.238828 8.323605 3.674287 4.678568 7.084063 45 H 7.987608 6.718181 7.449222 9.299776 11.177804 46 H 5.511999 4.933258 4.312638 5.976712 9.459293 47 H 9.717395 8.516783 8.798549 10.733987 13.276849 48 H 7.828225 7.209840 6.383632 8.044731 11.889714 41 42 43 44 45 41 H 0.000000 42 H 6.216132 0.000000 43 H 10.467255 7.585148 0.000000 44 H 5.802073 4.162224 9.279739 0.000000 45 H 11.648125 9.216729 2.267007 10.098608 0.000000 46 H 8.453416 7.915306 4.784090 7.358491 4.293678 47 H 13.191755 11.096563 4.714172 11.250814 2.456485 48 H 10.495477 10.065898 6.340639 8.890861 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757723 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741268455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1327 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3495 3070. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000170 -0.000000815 -0.000000398 2 9 0.000000144 -0.000000919 -0.000000147 3 9 0.000000055 0.000000127 -0.000000291 4 8 0.000000007 0.000000472 0.000000246 5 7 -0.000000178 -0.000000392 0.000000815 6 7 -0.000000009 0.000000024 -0.000000398 7 7 0.000000085 0.000000337 0.000001523 8 7 -0.000000003 -0.000000297 0.000001944 9 7 -0.000000101 0.000001108 0.000000254 10 6 -0.000000122 0.000000042 -0.000000067 11 6 0.000000163 -0.000000316 -0.000000672 12 6 0.000000012 -0.000000611 0.000000412 13 6 0.000000073 -0.000000032 0.000000145 14 6 0.000000074 0.000000473 -0.000000845 15 6 0.000000088 -0.000000266 -0.000000651 16 6 0.000000121 -0.000000289 -0.000000621 17 6 -0.000000013 0.000000455 0.000000017 18 6 0.000000262 -0.000000173 -0.000000375 19 6 -0.000000119 -0.000000414 -0.000000450 20 6 0.000000069 0.000000541 -0.000000109 21 6 -0.000000350 -0.000000760 0.000000894 22 6 -0.000000053 -0.000000857 -0.000000601 23 6 0.000000026 0.000000016 0.000000100 24 6 -0.000000045 0.000000037 -0.000000325 25 6 -0.000000495 -0.000000401 0.000000944 26 6 -0.000000082 -0.000000149 -0.000000285 27 6 0.000000021 0.000000453 0.000000067 28 6 0.000000106 0.000000145 -0.000000272 29 6 -0.000000086 0.000000845 0.000000033 30 6 -0.000000096 0.000000588 0.000000099 31 6 0.000000036 0.000000925 0.000000161 32 1 0.000000108 -0.000000531 -0.000000671 33 1 -0.000000050 -0.000000498 0.000000408 34 1 0.000000039 -0.000000783 0.000000221 35 1 0.000000078 0.000000594 -0.000000765 36 1 0.000000139 0.000000393 -0.000000968 37 1 0.000000227 0.000000173 -0.000001303 38 1 -0.000000119 0.000000388 0.000000485 39 1 -0.000000086 0.000000810 0.000000062 40 1 0.000000137 -0.000000708 -0.000000411 41 1 -0.000000035 0.000000881 -0.000000013 42 1 -0.000000042 -0.000001107 0.000000885 43 1 0.000000124 -0.000001096 -0.000000511 44 1 -0.000000311 0.000000334 0.000001805 45 1 0.000000106 -0.000000583 -0.000000379 46 1 -0.000000026 0.000000727 -0.000000043 47 1 0.000000024 -0.000000092 -0.000000166 48 1 -0.000000071 0.000001205 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001944 RMS 0.000000521 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 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -2.27D-12 DEPred=-2.14D-11 R= 1.06D-01 Trust test= 1.06D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-7.94263884D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 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0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 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-0.00000 -0.00000 -3.13561 D102 0.01473 -0.00000 0.00000 -0.00000 -0.00000 0.01473 D103 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D112 -0.00704 -0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14036 0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.249905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726676 2.571947 2 9 0 -3.562992 -1.071737 1.753723 3 9 0 -7.004174 -1.083850 -1.411533 4 8 0 -0.860874 0.258457 -1.269388 5 7 0 -2.103470 2.031835 0.710605 6 7 0 1.541901 -1.033020 0.241348 7 7 0 -1.798984 2.729516 -0.403056 8 7 0 -3.482942 3.731100 0.711430 9 7 0 8.620929 0.986145 -1.665621 10 6 0 -1.547675 -0.221114 -0.144926 11 6 0 -0.889162 -1.576749 0.259138 12 6 0 -1.407293 0.798727 1.007997 13 6 0 -3.027263 -0.455951 -0.471874 14 6 0 -0.801470 -2.524448 -0.938165 15 6 0 0.471846 -1.400740 0.874606 16 6 0 -3.961824 -0.867187 0.477984 17 6 0 -3.505976 -0.269869 -1.770084 18 6 0 2.641019 -0.979561 1.066900 19 6 0 -5.299321 -1.084683 0.194686 20 6 0 -4.839747 -0.476108 -2.105849 21 6 0 -3.110461 2.639857 1.357026 22 6 0 2.392182 -1.322837 2.372492 23 6 0 -5.716745 -0.880311 -1.111881 24 6 0 3.933584 -0.568407 0.501215 25 6 0 -2.655896 3.736682 -0.357964 26 6 0 5.117461 -0.612711 1.250850 27 6 0 3.990437 -0.117255 -0.824693 28 6 0 6.322817 -0.213602 0.698905 29 6 0 5.191559 0.283469 -1.386936 30 6 0 6.367437 0.238900 -0.627074 31 6 0 7.610001 0.650958 -1.200532 32 1 0 -1.538702 -2.019635 1.021260 33 1 0 -0.345912 1.022488 1.144189 34 1 0 -1.815388 0.405587 1.939311 35 1 0 -0.137760 -2.106958 -1.696572 36 1 0 -1.789385 -2.680567 -1.379114 37 1 0 -0.406939 -3.493528 -0.621797 38 1 0 -1.036876 1.216827 -1.329787 39 1 0 -2.794827 0.038127 -2.528388 40 1 0 -5.988625 -1.401978 0.967881 41 1 0 -5.200494 -0.328859 -3.117477 42 1 0 -3.527740 2.261401 2.279964 43 1 0 3.074640 -1.355095 3.209632 44 1 0 -2.674861 4.499374 -1.124178 45 1 0 5.104031 -0.969948 2.275523 46 1 0 3.073675 -0.085971 -1.403050 47 1 0 7.234568 -0.252419 1.285434 48 1 0 5.227048 0.633143 -2.413335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732542 4.675546 0.000000 4 O 4.610875 4.267325 6.289843 0.000000 5 N 5.067316 3.584754 6.182868 2.934159 0.000000 6 N 2.560374 5.324351 8.704596 3.118263 4.785632 7 N 5.929245 4.713061 6.530910 2.781495 1.348967 8 N 7.147315 4.915285 6.331649 4.781017 2.188708 9 N 9.349954 12.820871 15.763669 9.517936 11.034159 10 C 3.857807 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358259 2.388550 3.834090 12 C 3.665447 2.949879 6.381481 2.403527 1.446949 13 C 5.007361 2.370545 4.134373 2.416537 2.905293 14 C 3.915890 4.120999 6.385369 2.803177 5.017307 15 C 1.749068 4.142584 7.824175 3.020891 4.294383 16 C 5.218506 1.352190 3.587912 3.733132 3.451365 17 C 6.245468 3.614341 3.609503 2.743427 3.663152 18 C 2.536987 6.242593 9.959078 4.387959 5.630775 19 C 6.522256 2.333582 2.342320 4.862855 4.493587 20 C 7.387960 4.108671 2.352906 4.131669 4.659335 21 C 5.947314 3.760065 6.057385 4.198781 1.342230 22 C 1.712244 5.992497 10.132495 5.132850 5.850349 23 C 7.481950 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617136 11.115702 5.177409 6.576559 25 C 7.068691 5.329441 6.576857 4.018811 2.086508 26 C 4.705983 8.707115 12.419512 6.546069 7.708913 27 C 4.969022 8.038256 11.052609 4.886116 6.641644 28 C 6.079708 9.978890 13.521093 7.463406 8.720347 29 C 6.287104 9.399068 12.272166 6.053625 7.789346 30 C 6.764804 10.295600 13.459755 7.256819 8.761294 31 C 8.190138 11.684651 14.718294 8.480242 9.995539 32 H 2.772009 2.352182 6.055209 3.300943 4.102423 33 H 3.282700 3.886761 7.436452 2.583463 2.072628 34 H 3.387921 2.295877 6.353745 3.350894 2.058493 35 H 4.374443 4.970757 6.948067 2.510094 5.175725 36 H 4.787463 3.943182 5.453859 3.084159 5.164524 37 H 3.825936 4.633448 7.067796 3.834426 5.931539 38 H 5.200566 4.596393 6.395971 0.976267 2.442348 39 H 6.451716 4.489805 4.497198 2.318147 3.865737 40 H 6.925033 2.571051 2.606560 5.835774 5.191502 41 H 8.343606 5.192482 2.594902 4.753176 5.460645 42 H 5.848561 3.374608 6.074820 4.870508 2.131696 43 H 2.448292 6.801332 11.091042 6.176847 6.673025 44 H 8.005495 6.333117 7.070920 4.614868 3.127565 45 H 4.438825 8.683312 12.657645 7.046663 7.962898 46 H 4.892590 7.415005 10.127135 3.951856 5.979588 47 H 6.782687 10.838721 14.515739 8.504368 9.630535 48 H 7.110080 9.876021 12.391709 6.205787 8.090231 6 7 8 9 10 6 N 0.000000 7 N 5.072815 0.000000 8 N 6.940235 2.254099 0.000000 9 N 7.604353 10.639924 12.636805 0.000000 10 C 3.217745 2.972542 4.483146 10.352318 0.000000 11 C 2.491190 4.450864 5.924991 10.035684 1.560337 12 C 3.555389 2.423311 3.604869 10.380202 1.545644 13 C 4.660360 3.414763 4.374842 11.797671 1.533370 14 C 3.017780 5.374525 7.003095 10.081421 2.547822 15 C 1.296631 4.883452 6.480953 8.863269 2.551358 16 C 5.511306 4.288401 4.629046 12.897889 2.575567 17 C 5.487196 3.711994 4.708099 12.192223 2.545281 18 C 1.375665 5.969225 7.734312 6.862216 4.425937 19 C 6.841577 5.211312 5.172815 14.195860 3.864704 20 C 6.822384 4.735164 5.242001 13.547021 3.840310 21 C 6.031521 2.196793 1.321494 12.226884 3.589334 22 C 2.312736 6.456864 7.925811 7.773998 4.803505 23 C 7.385289 5.374210 5.438699 14.469249 4.330206 24 C 2.450212 6.675053 8.575244 5.392867 5.530127 25 C 6.382063 1.323146 1.351902 11.680847 4.115542 26 C 3.739035 7.857677 9.650213 4.830780 6.820966 27 C 2.823189 6.465236 8.545227 4.833850 5.580641 28 C 4.872161 8.708611 10.569472 3.508803 7.915602 29 C 4.207666 7.471201 9.567458 3.511695 6.871278 30 C 5.065346 8.540713 10.536461 2.591367 7.943115 31 C 6.460389 9.668783 11.670315 1.162168 9.259473 32 H 3.327430 4.964963 6.078405 10.930332 2.143536 33 H 2.933270 2.723845 4.167111 9.396840 2.156988 34 H 4.027910 3.299636 3.917584 11.056640 2.192823 35 H 2.780313 5.274877 7.146442 9.288858 2.819906 36 H 4.054353 5.497434 6.953271 11.040901 2.762345 37 H 3.255318 6.380589 7.964580 10.132099 3.498197 38 H 3.765683 1.930768 4.058494 9.666395 1.931964 39 H 5.256045 3.571039 4.960642 11.487497 2.702496 40 H 7.574484 6.041673 5.717753 15.035875 4.728089 41 H 7.565543 5.319023 5.838987 13.959543 4.710706 42 H 6.380472 3.225883 2.149958 12.836825 3.995451 43 H 3.356148 7.313533 8.666734 7.746666 5.822780 44 H 7.088944 2.102279 2.147719 11.841909 4.951009 45 H 4.102513 8.277223 9.913745 5.632717 7.117901 46 H 2.438704 5.715746 7.875930 5.656006 4.791452 47 H 5.840026 9.661676 11.448271 3.487802 8.898017 48 H 4.837742 7.602705 9.758351 3.493152 7.195297 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074128 0.000000 15 C 1.504035 2.895965 3.866445 2.483986 0.000000 16 C 3.161111 3.095450 1.394543 3.839249 4.483237 17 C 3.559971 3.641992 1.396117 3.617951 4.908800 18 C 3.670325 4.422059 5.896729 4.272902 2.218035 19 C 4.437994 4.399613 2.449868 4.856639 5.819669 20 C 4.734100 4.806557 2.440365 4.676203 6.160445 21 C 4.890735 2.532265 3.596641 6.104867 5.421446 22 C 3.911260 4.560580 6.181609 4.754338 2.436683 23 C 5.066585 5.087674 2.796963 5.185875 6.520401 24 C 4.932974 5.536320 7.029434 5.321526 3.579920 25 C 5.633356 3.472238 4.210589 6.555706 6.139633 26 C 6.163796 6.680086 8.326397 6.593957 4.726975 27 C 5.207235 5.773497 7.034722 5.363751 4.112838 28 C 7.352836 7.802239 9.426211 7.666516 5.972774 29 C 6.568495 7.038894 8.302597 6.633414 5.497893 30 C 7.532607 7.964501 9.421639 7.689349 6.300909 31 C 8.906687 9.284989 10.719495 8.994714 7.711610 32 H 1.094934 2.821455 2.624951 2.153531 2.108754 33 H 2.799011 1.093227 3.462237 4.138174 2.571660 34 H 2.758719 1.090160 2.832791 4.230012 3.102878 35 H 2.161141 4.167662 3.546115 1.090867 2.735200 36 H 2.170873 4.236718 2.702654 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718684 38 H 3.217230 2.403591 2.737854 3.769075 3.739953 39 H 3.742951 3.874246 2.127766 3.615117 4.931719 40 H 5.151445 5.082649 3.426008 5.639107 6.461145 41 H 5.616613 5.716586 3.426120 5.377865 7.018624 42 H 5.077127 2.872910 3.899627 6.379126 5.602052 43 H 4.946339 5.438186 7.182977 5.796191 3.496994 44 H 6.482403 4.455074 5.010482 7.271745 6.979129 45 H 6.352351 6.865287 8.598274 6.900666 4.858527 46 H 4.548556 5.164775 6.182670 4.602068 3.699439 47 H 8.294704 8.709973 10.413200 8.642014 6.871814 48 H 7.030914 7.466418 8.549213 6.963443 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630006 6.807179 0.000000 19 C 1.384363 2.782145 7.988793 0.000000 20 C 2.756790 1.390762 8.141355 2.423641 0.000000 21 C 3.714416 4.289727 6.801756 4.473739 4.969021 22 C 6.646064 7.284088 1.372708 7.997423 8.548292 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901093 7.784277 1.469616 9.252407 9.152958 25 C 4.857969 4.332340 7.233982 5.526181 5.056867 26 C 9.115673 9.143700 2.510216 10.480820 10.508667 27 C 8.093073 7.557332 2.478433 9.395460 8.929854 28 C 10.307755 10.134310 3.778591 11.665638 11.512532 29 C 9.412032 8.723537 3.757900 10.697286 10.085678 30 C 10.446923 9.952366 4.270877 11.770319 11.326914 31 C 11.791069 11.168583 5.700055 13.099988 12.533400 32 H 2.737663 3.837114 4.307424 3.962274 4.801894 33 H 4.133947 4.488784 3.596655 5.466076 5.744832 34 H 2.891819 4.132063 4.747557 4.171620 5.127130 35 H 4.570469 3.837340 4.077918 5.591388 4.993582 36 H 3.384768 2.985130 5.338997 4.164534 3.833079 37 H 4.554602 4.616771 4.296716 5.514036 5.563904 38 H 4.020755 2.915576 4.908680 5.078327 4.234399 39 H 3.349589 1.084259 6.596227 3.866306 2.150505 40 H 2.152655 3.865446 8.640544 1.083350 3.409542 41 H 3.840760 2.165719 8.911888 3.398743 1.084071 42 H 3.636429 4.776054 7.073114 4.322402 5.333917 43 H 7.563846 8.323448 2.218187 8.904282 9.574157 44 H 5.746579 4.884018 7.942174 6.309428 5.514148 45 H 9.242912 9.538829 2.743591 10.610032 10.877455 46 H 7.324399 6.592445 2.662020 8.582380 7.954142 47 H 11.242291 11.166726 4.655877 12.608758 12.543521 48 H 9.749158 8.803119 4.626057 10.979852 10.132391 21 22 23 24 25 21 C 0.000000 22 C 6.856617 0.000000 23 C 5.027902 8.836933 0.000000 24 C 7.787422 2.539048 9.789188 0.000000 25 C 2.085868 7.650961 5.590510 7.917905 0.000000 26 C 8.848118 3.031420 11.092075 1.401956 9.051551 27 C 7.923656 3.772246 9.741361 1.401714 7.697039 28 C 9.877353 4.413750 12.193215 2.423510 9.866053 29 C 9.055685 4.954799 10.973656 2.423491 8.635161 30 C 9.976563 5.219106 12.145580 2.801503 9.681293 31 C 11.199336 6.624802 13.414723 4.230702 10.752685 32 H 4.928897 4.214642 4.827462 5.685282 6.023749 33 H 3.209971 3.808731 6.128323 4.610688 3.867730 34 H 2.647307 4.569326 5.117020 6.005619 4.132810 35 H 6.379159 4.855176 5.742090 4.875782 6.502384 36 H 6.126877 5.779575 4.328567 6.383512 6.555506 37 H 6.988791 4.638183 5.938277 5.353282 7.576500 38 H 3.680182 5.649354 5.132898 5.589732 3.148862 39 H 4.686690 7.264703 3.374555 7.403911 4.290612 40 H 4.977117 8.498066 2.161358 9.968092 6.266640 41 H 5.762177 9.422127 2.143135 9.827700 5.533399 42 H 1.081279 6.921040 5.115340 8.175763 3.145668 43 H 7.592580 1.080552 9.807616 2.948252 8.455352 44 H 3.131122 8.473474 6.180147 8.485036 1.081269 45 H 9.019546 2.736431 11.338947 2.163181 9.450083 46 H 7.300117 4.031004 8.831038 2.144392 6.966553 47 H 10.741975 5.077026 13.186276 3.407542 10.790503 48 H 9.367849 5.896310 11.124340 3.407547 8.717643 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807103 6.131719 8.072741 7.510001 8.386002 33 H 5.703832 4.896880 6.796922 6.133215 6.987162 34 H 7.040973 6.451410 8.255445 7.757328 8.577455 35 H 6.207852 4.664880 7.145780 5.849073 6.997462 36 H 7.674455 6.346991 8.729943 7.584138 8.696125 37 H 6.505759 5.547729 7.602090 6.796640 7.734547 38 H 6.919737 5.225780 7.767033 6.298239 7.501599 39 H 8.792641 6.997609 9.675237 8.071274 9.359615 40 H 11.137691 10.219859 12.371588 11.549130 12.566170 41 H 11.208169 9.474959 12.139388 10.552937 11.846581 42 H 9.168374 8.474661 10.279049 9.663567 10.509800 43 H 2.925932 4.318184 4.261152 5.319275 5.301287 44 H 9.617404 8.113517 10.319592 8.928799 10.008091 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302548 3.269919 0.000000 34 H 9.937644 2.607887 1.781051 0.000000 35 H 8.238930 3.058901 4.231629 4.727258 0.000000 36 H 9.973936 2.502293 4.707790 4.531773 1.776983 37 H 9.043397 2.480502 4.849415 4.872998 1.774873 38 H 8.666337 4.031618 2.575997 3.457050 3.462729 39 H 10.507103 4.290948 4.522607 4.588536 3.514728 40 H 13.922615 4.492901 6.144048 4.650471 6.467529 41 H 12.990131 5.778978 6.599613 6.129393 5.550845 42 H 11.779501 4.885475 3.598460 2.547987 6.810826 43 H 6.636513 5.149127 4.649638 5.350335 5.912330 44 H 10.981553 6.956381 4.760066 5.184858 7.099869 45 H 4.581505 6.841120 5.911987 7.062824 6.674332 46 H 4.600254 5.557910 4.405756 5.942722 3.805766 47 H 2.671529 8.953386 7.688239 9.097374 8.165960 48 H 2.673887 8.037976 6.623100 8.282102 6.066554 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969683 4.804739 0.000000 39 H 3.118178 4.670084 2.432359 0.000000 40 H 4.977629 6.169026 6.054523 4.949560 0.000000 41 H 4.493117 6.262725 4.787556 2.503784 4.296846 42 H 6.390131 7.160923 4.508418 5.347929 4.604114 43 H 6.817052 5.601262 6.642716 8.325658 9.336510 44 H 7.238826 8.323602 3.674287 4.678560 7.084046 45 H 7.987601 6.718162 7.449227 9.299770 11.177817 46 H 5.511973 4.933201 4.312688 5.976713 9.459306 47 H 9.717379 8.516745 8.798571 10.733984 13.276866 48 H 7.828194 7.209773 6.383691 8.044735 11.889730 41 42 43 44 45 41 H 0.000000 42 H 6.216101 0.000000 43 H 10.467249 7.585166 0.000000 44 H 5.802060 4.162224 9.279735 0.000000 45 H 11.648119 9.216783 2.267008 10.098643 0.000000 46 H 8.453409 7.915391 4.784090 7.358588 4.293677 47 H 13.191748 11.096650 4.714174 11.250890 2.456484 48 H 10.495470 10.066011 6.340640 8.890997 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757736 0.0628112 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735841765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2812. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2415 750. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2812. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2280 79. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000125 -0.000001113 -0.000000869 2 9 0.000000027 -0.000000845 -0.000000471 3 9 0.000000012 0.000000122 -0.000000235 4 8 -0.000000086 0.000000390 0.000000060 5 7 -0.000000017 -0.000000390 0.000000896 6 7 0.000000119 -0.000000065 -0.000000370 7 7 -0.000000523 -0.000000332 0.000000627 8 7 -0.000000529 -0.000000738 0.000001013 9 7 -0.000000083 0.000001160 0.000000297 10 6 0.000000114 -0.000000110 0.000000027 11 6 0.000000027 -0.000000006 -0.000000431 12 6 -0.000000084 -0.000000321 0.000000319 13 6 -0.000000042 0.000000028 -0.000000305 14 6 0.000000177 0.000000151 -0.000000967 15 6 0.000000087 -0.000000309 -0.000000353 16 6 -0.000000009 -0.000000539 0.000000146 17 6 -0.000000023 0.000000475 -0.000000033 18 6 -0.000000107 -0.000000350 -0.000000367 19 6 0.000000234 -0.000000362 -0.000000133 20 6 -0.000000087 0.000000493 -0.000000028 21 6 0.000000117 -0.000000605 0.000001313 22 6 0.000000256 -0.000000647 -0.000000410 23 6 0.000000028 0.000000153 -0.000000490 24 6 0.000000111 0.000000024 -0.000000165 25 6 0.000000168 0.000000464 0.000002170 26 6 0.000000185 -0.000000209 -0.000000271 27 6 -0.000000038 0.000000633 -0.000000214 28 6 -0.000000065 0.000000058 -0.000000043 29 6 0.000000007 0.000000814 0.000000101 30 6 0.000000034 0.000000624 -0.000000042 31 6 -0.000000175 0.000000870 0.000000171 32 1 0.000000149 -0.000000440 -0.000000741 33 1 -0.000000045 -0.000000421 0.000000457 34 1 -0.000000033 -0.000000910 0.000000224 35 1 0.000000101 0.000000674 -0.000000759 36 1 0.000000116 0.000000442 -0.000000942 37 1 0.000000150 0.000000244 -0.000001271 38 1 -0.000000081 0.000000497 0.000000555 39 1 -0.000000015 0.000000783 0.000000131 40 1 0.000000049 -0.000000736 -0.000000387 41 1 -0.000000040 0.000000879 0.000000007 42 1 -0.000000158 -0.000001052 0.000001032 43 1 0.000000128 -0.000000998 -0.000000543 44 1 -0.000000269 0.000000198 0.000001789 45 1 0.000000069 -0.000000563 -0.000000445 46 1 -0.000000020 0.000000696 -0.000000044 47 1 0.000000032 -0.000000052 -0.000000184 48 1 -0.000000094 0.000001237 0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002170 RMS 0.000000526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000066 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= -7.73D-12 DEPred=-2.25D-11 R= 3.44D-01 Trust test= 3.44D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.03837898D-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= 2.34390894D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94474 -0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 -0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18966 0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05250 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92864 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00001 0.00001 3.12695 D3 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D4 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D5 -2.79238 0.00000 0.00000 0.00000 0.00000 -2.79238 D6 -0.71241 0.00000 0.00000 0.00000 0.00000 -0.71241 D7 1.41114 0.00000 0.00000 0.00000 0.00000 1.41114 D8 3.10117 0.00000 0.00000 0.00002 0.00002 3.10119 D9 0.00207 0.00000 0.00000 0.00000 0.00000 0.00208 D10 -0.99656 0.00000 0.00000 0.00001 0.00001 -0.99655 D11 1.08634 0.00000 0.00000 0.00001 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0.00000 0.00000 0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.582581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726747 2.571931 2 9 0 -3.562984 -1.071724 1.753733 3 9 0 -7.004194 -1.083816 -1.411491 4 8 0 -0.860877 0.258416 -1.269413 5 7 0 -2.103432 2.031829 0.710575 6 7 0 1.541891 -1.033037 0.241345 7 7 0 -1.798950 2.729490 -0.403101 8 7 0 -3.482860 3.731128 0.711408 9 7 0 8.620895 0.986253 -1.665580 10 6 0 -1.547673 -0.221137 -0.144941 11 6 0 -0.889171 -1.576774 0.259133 12 6 0 -1.407270 0.798713 1.007972 13 6 0 -3.027267 -0.455961 -0.471874 14 6 0 -0.801489 -2.524483 -0.938164 15 6 0 0.471838 -1.400775 0.874599 16 6 0 -3.961824 -0.867178 0.477997 17 6 0 -3.505989 -0.269883 -1.770081 18 6 0 2.641009 -0.979588 1.066897 19 6 0 -5.299327 -1.084659 0.194712 20 6 0 -4.839766 -0.476107 -2.105832 21 6 0 -3.110392 2.639885 1.357011 22 6 0 2.392178 -1.322891 2.372483 23 6 0 -5.716760 -0.880291 -1.111853 24 6 0 3.933570 -0.568409 0.501219 25 6 0 -2.655831 3.736682 -0.357998 26 6 0 5.117448 -0.612718 1.250853 27 6 0 3.990418 -0.117226 -0.824679 28 6 0 6.322799 -0.213581 0.698916 29 6 0 5.191534 0.283525 -1.386913 30 6 0 6.367413 0.238953 -0.627052 31 6 0 7.609971 0.651042 -1.200500 32 1 0 -1.538715 -2.019649 1.021258 33 1 0 -0.345886 1.022460 1.144158 34 1 0 -1.815367 0.405586 1.939291 35 1 0 -0.137772 -2.107007 -1.696572 36 1 0 -1.789406 -2.680589 -1.379116 37 1 0 -0.406974 -3.493567 -0.621788 38 1 0 -1.036867 1.216788 -1.329818 39 1 0 -2.794843 0.038099 -2.528392 40 1 0 -5.988629 -1.401940 0.967915 41 1 0 -5.200520 -0.328861 -3.117458 42 1 0 -3.527663 2.261450 2.279961 43 1 0 3.074637 -1.355160 3.209621 44 1 0 -2.674792 4.499365 -1.124221 45 1 0 5.104022 -0.969979 2.275517 46 1 0 3.073654 -0.085939 -1.403035 47 1 0 7.234551 -0.252399 1.285444 48 1 0 5.227019 0.633224 -2.413304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732540 4.675545 0.000000 4 O 4.610897 4.267326 6.289843 0.000000 5 N 5.067347 3.584762 6.182870 2.934159 0.000000 6 N 2.560373 5.324337 8.704598 3.118259 4.785599 7 N 5.929279 4.713064 6.530905 2.781490 1.348967 8 N 7.147344 4.915308 6.331681 4.781023 2.188708 9 N 9.349953 12.820838 15.763666 9.517914 11.034062 10 C 3.857823 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358262 2.388551 3.834090 12 C 3.665476 2.949881 6.381479 2.403529 1.446949 13 C 5.007369 2.370545 4.134372 2.416537 2.905298 14 C 3.915875 4.121004 6.385383 2.803173 5.017308 15 C 1.749067 4.142577 7.824176 3.020899 4.294379 16 C 5.218507 1.352190 3.587912 3.733133 3.451371 17 C 6.245476 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242576 9.959077 4.387962 5.630748 19 C 6.522254 2.333582 2.342320 4.862854 4.493591 20 C 7.387965 4.108672 2.352906 4.131668 4.659337 21 C 5.947342 3.760089 6.057413 4.198788 1.342230 22 C 1.712244 5.992485 10.132493 5.132865 5.850350 23 C 7.481951 3.589845 1.337420 4.990098 4.985763 24 C 3.978311 7.617115 11.115700 5.177403 6.576508 25 C 7.068722 5.329456 6.576877 4.018815 2.086508 26 C 4.705983 8.707093 12.419510 6.546067 7.708868 27 C 4.969022 8.038230 11.052608 4.886098 6.641569 28 C 6.079707 9.978865 13.521090 7.463398 8.720285 29 C 6.287104 9.399040 12.272164 6.053604 7.789259 30 C 6.764803 10.295571 13.459753 7.256802 8.761213 31 C 8.190137 11.684620 14.718291 8.480222 9.995448 32 H 2.772005 2.352178 6.055205 3.300942 4.102427 33 H 3.282734 3.886760 7.436451 2.583468 2.072628 34 H 3.387949 2.295874 6.353738 3.350895 2.058493 35 H 4.374428 4.970764 6.948090 2.510094 5.175726 36 H 4.787451 3.943193 5.453875 3.084145 5.164524 37 H 3.825911 4.633446 7.067803 3.834426 5.931540 38 H 5.200592 4.596395 6.395971 0.976268 2.442347 39 H 6.451727 4.489805 4.497199 2.318144 3.865736 40 H 6.925029 2.571052 2.606559 5.835774 5.191508 41 H 8.343611 5.192482 2.594902 4.753174 5.460645 42 H 5.848585 3.374643 6.074858 4.870518 2.131697 43 H 2.448293 6.801320 11.091039 6.176863 6.673029 44 H 8.005527 6.333131 7.070938 4.614870 3.127565 45 H 4.438825 8.683294 12.657642 7.046666 7.962869 46 H 4.892590 7.414979 10.127135 3.951831 5.979507 47 H 6.782687 10.838696 14.515735 8.504362 9.630477 48 H 7.110079 9.875991 12.391708 6.205759 8.090131 6 7 8 9 10 6 N 0.000000 7 N 5.072784 0.000000 8 N 6.940199 2.254099 0.000000 9 N 7.604354 10.639827 12.636665 0.000000 10 C 3.217733 2.972538 4.483156 10.352290 0.000000 11 C 2.491191 4.450860 5.924998 10.035686 1.560337 12 C 3.555359 2.423311 3.604869 10.380133 1.545644 13 C 4.660355 3.414760 4.374864 11.797652 1.533371 14 C 3.017795 5.374519 7.003108 10.081455 2.547822 15 C 1.296632 4.883450 6.480950 8.863269 2.551359 16 C 5.511297 4.288400 4.629072 12.897867 2.575568 17 C 5.487197 3.711987 4.708122 12.192215 2.545282 18 C 1.375665 5.969204 7.734274 6.862215 4.425930 19 C 6.841572 5.211309 5.172846 14.195842 3.864705 20 C 6.822387 4.735156 5.242029 13.547019 3.840311 21 C 6.031485 2.196794 1.321494 12.226760 3.589345 22 C 2.312736 6.456873 7.925803 7.773996 4.803510 23 C 7.385289 5.374205 5.438730 14.469242 4.330207 24 C 2.450213 6.675007 8.575176 5.392866 5.530113 25 C 6.382030 1.323146 1.351902 11.680718 4.115548 26 C 3.739035 7.857639 9.650146 4.830779 6.820954 27 C 2.823190 6.465161 8.545132 4.833850 5.580617 28 C 4.872162 8.708555 10.569383 3.508802 7.915585 29 C 4.207666 7.471111 9.567342 3.511694 6.871251 30 C 5.065346 8.540633 10.536349 2.591367 7.943091 31 C 6.460390 9.668692 11.670186 1.162168 9.259446 32 H 3.327432 4.964961 6.078416 10.930335 2.143536 33 H 2.933231 2.723850 4.167105 9.396760 2.156988 34 H 4.027883 3.299636 3.917584 11.056574 2.192821 35 H 2.780324 5.274873 7.146454 9.288889 2.819909 36 H 4.054363 5.497422 6.953287 11.040931 2.762341 37 H 3.255346 6.380584 7.964591 10.132162 3.498196 38 H 3.765669 1.930763 4.058497 9.666346 1.931964 39 H 5.256048 3.571029 4.960660 11.487494 2.702494 40 H 7.574478 6.041672 5.717785 15.035855 4.728090 41 H 7.565549 5.319015 5.839014 13.959549 4.710707 42 H 6.380437 3.225884 2.149958 12.836700 3.995466 43 H 3.356149 7.313547 8.666727 7.746663 5.822786 44 H 7.088911 2.102278 2.147719 11.841772 4.951013 45 H 4.102513 8.277203 9.913698 5.632716 7.117895 46 H 2.438704 5.715661 7.875834 5.656007 4.791424 47 H 5.840027 9.661625 11.448184 3.487801 8.898002 48 H 4.837743 7.602598 9.758219 3.493153 7.195266 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522310 2.527556 0.000000 14 C 1.529497 3.898468 3.074134 0.000000 15 C 1.504035 2.895961 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394544 3.839257 4.483234 17 C 3.559973 3.641990 1.396117 3.617959 4.908804 18 C 3.670325 4.422035 5.896724 4.272911 2.218035 19 C 4.437995 4.399612 2.449868 4.856649 5.819667 20 C 4.734103 4.806555 2.440365 4.676214 6.160449 21 C 4.890744 2.532265 3.596664 6.104880 5.421442 22 C 3.911260 4.560581 6.181611 4.754336 2.436683 23 C 5.066587 5.087673 2.796963 5.185887 6.520402 24 C 4.932975 5.536280 7.029424 5.321545 3.579921 25 C 5.633360 3.472238 4.210603 6.555712 6.139631 26 C 6.163797 6.680051 8.326389 6.593972 4.726975 27 C 5.207237 5.773438 7.034708 5.363780 4.112839 28 C 7.352838 7.802194 9.426199 7.666537 5.972774 29 C 6.568498 7.038829 8.302580 6.633447 5.497893 30 C 7.532609 7.964442 9.421624 7.689378 6.300910 31 C 8.906689 9.284923 10.719477 8.994745 7.711610 32 H 1.094934 2.821457 2.624948 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138169 2.571654 34 H 2.758717 1.090160 2.832786 4.230012 3.102872 35 H 2.161141 4.167660 3.546128 1.090867 2.735197 36 H 2.170873 4.236716 2.702658 1.093063 3.439532 37 H 2.163939 4.698977 4.014407 1.093096 2.718688 38 H 3.217230 2.403591 2.737855 3.769072 3.739957 39 H 3.742952 3.874243 2.127765 3.615122 4.931725 40 H 5.151447 5.082649 3.426008 5.639118 6.461141 41 H 5.616616 5.716584 3.426120 5.377876 7.018630 42 H 5.077140 2.872911 3.899655 6.379146 5.602048 43 H 4.946339 5.438191 7.182979 5.796188 3.496994 44 H 6.482405 4.455074 5.010494 7.271749 6.979127 45 H 6.352352 6.865266 8.598269 6.900674 4.858527 46 H 4.548557 5.164712 6.182654 4.602101 3.699439 47 H 8.294706 8.709931 10.413189 8.642033 6.871815 48 H 7.030917 7.466345 8.549193 6.963481 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629996 6.807181 0.000000 19 C 1.384363 2.782145 7.988785 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714444 4.289749 6.801718 4.473768 4.969047 22 C 6.646058 7.284094 1.372708 7.997417 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901080 7.784277 1.469617 9.252397 9.152960 25 C 4.857986 4.332356 7.233951 5.526199 5.056885 26 C 9.115660 9.143700 2.510216 10.480809 10.508669 27 C 8.093055 7.557328 2.478433 9.395448 8.929854 28 C 10.307739 10.134308 3.778591 11.665625 11.512532 29 C 9.412013 8.723531 3.757901 10.697272 10.085677 30 C 10.446904 9.952361 4.270877 11.770304 11.326914 31 C 11.791047 11.168576 5.700055 13.099971 12.533398 32 H 2.737659 3.837111 4.307425 3.962270 4.801891 33 H 4.133946 4.488785 3.596625 5.466075 5.744832 34 H 2.891814 4.132058 4.747533 4.171614 5.127124 35 H 4.570482 3.837358 4.077923 5.591404 4.993604 36 H 3.384779 2.985133 5.339004 4.164549 3.833087 37 H 4.554603 4.616775 4.296737 5.514039 5.563910 38 H 4.020757 2.915577 4.908674 5.078328 4.234399 39 H 3.349589 1.084259 6.596232 3.866306 2.150506 40 H 2.152655 3.865446 8.640534 1.083350 3.409542 41 H 3.840761 2.165719 8.911894 3.398744 1.084071 42 H 3.636466 4.776081 7.073073 4.322442 5.333950 43 H 7.563840 8.323454 2.218187 8.904275 9.574161 44 H 5.746594 4.884030 7.942145 6.309445 5.514163 45 H 9.242901 9.538831 2.743590 10.610022 10.877457 46 H 7.324382 6.592440 2.662021 8.582368 7.954142 47 H 11.242275 11.166724 4.655877 12.608745 12.543522 48 H 9.749137 8.803111 4.626057 10.979837 10.132390 21 22 23 24 25 21 C 0.000000 22 C 6.856607 0.000000 23 C 5.027930 8.836932 0.000000 24 C 7.787358 2.539047 9.789185 0.000000 25 C 2.085868 7.650960 5.590529 7.917845 0.000000 26 C 8.848054 3.031419 11.092071 1.401956 9.051495 27 C 7.923568 3.772246 9.741357 1.401714 7.696949 28 C 9.877270 4.413749 12.193210 2.423510 9.865974 29 C 9.055580 4.954799 10.973651 2.423491 8.635051 30 C 9.976461 5.219105 12.145574 2.801503 9.681189 31 C 11.199221 6.624801 13.414716 4.230701 10.752566 32 H 4.928910 4.214641 4.827459 5.685283 6.023756 33 H 3.209964 3.808733 6.128322 4.610638 3.867728 34 H 2.647307 4.569324 5.117014 6.005580 4.132810 35 H 6.379171 4.855171 5.742111 4.875797 6.502392 36 H 6.126895 5.779574 4.328581 6.383527 6.555512 37 H 6.988802 4.638183 5.938283 5.353318 7.576506 38 H 3.680186 5.649367 5.132899 5.589711 3.148864 39 H 4.686707 7.264712 3.374555 7.403914 4.290624 40 H 4.977147 8.498057 2.161357 9.968080 6.266659 41 H 5.762201 9.422134 2.143135 9.827706 5.533416 42 H 1.081279 6.921024 5.115378 8.175697 3.145668 43 H 7.592571 1.080552 9.807614 2.948251 8.455355 44 H 3.131122 8.473476 6.180164 8.484978 1.081269 45 H 9.019500 2.736430 11.338944 2.163181 9.450047 46 H 7.300028 4.031004 8.831034 2.144392 6.966458 47 H 10.741894 5.077025 13.186271 3.407542 10.790428 48 H 9.367731 5.896309 11.124334 3.407547 8.717514 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429199 32 H 6.807105 6.131721 8.072744 7.510004 8.386005 33 H 5.703790 4.896808 6.796867 6.133137 6.987092 34 H 7.040939 6.451356 8.255401 7.757267 8.577399 35 H 6.207862 4.664909 7.145796 5.849105 6.997487 36 H 7.674468 6.347014 8.729961 7.584165 8.696150 37 H 6.505791 5.547783 7.602132 6.796700 7.734601 38 H 6.919722 5.225739 7.767007 6.298191 7.501560 39 H 8.792645 6.997608 9.675239 8.071272 9.359614 40 H 11.137678 10.219846 12.371573 11.549115 12.566153 41 H 11.208175 9.474965 12.139394 10.552943 11.846587 42 H 9.168307 8.474575 10.278963 9.663464 10.509697 43 H 2.925931 4.318183 4.261150 5.319273 5.301285 44 H 9.617348 8.113425 10.319513 8.928684 10.007985 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302472 3.269919 0.000000 34 H 9.937582 2.607888 1.781051 0.000000 35 H 8.238958 3.058901 4.231621 4.727256 0.000000 36 H 9.973964 2.502295 4.707784 4.531774 1.776983 37 H 9.043456 2.480499 4.849412 4.872996 1.774874 38 H 8.666291 4.031617 2.576000 3.457049 3.462729 39 H 10.507100 4.290944 4.522608 4.588531 3.514744 40 H 13.922596 4.492899 6.144047 4.650466 6.467545 41 H 12.990136 5.778975 6.599614 6.129387 5.550869 42 H 11.779385 4.885494 3.598451 2.547989 6.810844 43 H 6.636510 5.149126 4.649644 5.350336 5.912323 44 H 10.981428 6.956385 4.760065 5.184858 7.099874 45 H 4.581505 6.841121 5.911961 7.062802 6.674333 46 H 4.600254 5.557912 4.405677 5.942665 3.805803 47 H 2.671529 8.953388 7.688189 9.097333 8.165974 48 H 2.673887 8.037979 6.623014 8.282035 6.066593 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969672 4.804739 0.000000 39 H 3.118173 4.670087 2.432358 0.000000 40 H 4.977647 6.169030 6.054524 4.949560 0.000000 41 H 4.493124 6.262732 4.787556 2.503785 4.296846 42 H 6.390159 7.160941 4.508424 5.347951 4.604155 43 H 6.817050 5.601258 6.642732 8.325668 9.336499 44 H 7.238828 8.323605 3.674287 4.678569 7.084063 45 H 7.987608 6.718181 7.449222 9.299776 11.177805 46 H 5.511999 4.933259 4.312637 5.976711 9.459293 47 H 9.717396 8.516784 8.798549 10.733987 13.276850 48 H 7.828226 7.209841 6.383631 8.044730 11.889713 41 42 43 44 45 41 H 0.000000 42 H 6.216132 0.000000 43 H 10.467255 7.585150 0.000000 44 H 5.802074 4.162224 9.279740 0.000000 45 H 11.648125 9.216731 2.267007 10.098609 0.000000 46 H 8.453415 7.915306 4.784090 7.358491 4.293678 47 H 13.191754 11.096564 4.714172 11.250815 2.456485 48 H 10.495476 10.065898 6.340639 8.890860 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757723 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740957120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2589. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2589. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2433 767. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000136 -0.000000712 -0.000000378 2 9 0.000000144 -0.000000916 -0.000000151 3 9 0.000000052 0.000000127 -0.000000291 4 8 0.000000014 0.000000470 0.000000241 5 7 -0.000000239 -0.000000429 0.000000781 6 7 -0.000000006 0.000000089 -0.000000385 7 7 0.000000292 0.000000528 0.000001702 8 7 0.000000244 -0.000000111 0.000002133 9 7 -0.000000097 0.000001109 0.000000251 10 6 -0.000000112 0.000000028 -0.000000066 11 6 0.000000151 -0.000000304 -0.000000669 12 6 0.000000016 -0.000000638 0.000000417 13 6 0.000000064 -0.000000035 0.000000139 14 6 0.000000073 0.000000463 -0.000000857 15 6 0.000000103 -0.000000357 -0.000000664 16 6 0.000000123 -0.000000292 -0.000000611 17 6 -0.000000013 0.000000458 0.000000020 18 6 0.000000251 -0.000000146 -0.000000382 19 6 -0.000000119 -0.000000415 -0.000000449 20 6 0.000000066 0.000000541 -0.000000105 21 6 -0.000000445 -0.000000849 0.000000827 22 6 -0.000000037 -0.000000933 -0.000000614 23 6 0.000000033 0.000000016 0.000000092 24 6 -0.000000044 0.000000052 -0.000000318 25 6 -0.000000803 -0.000000645 0.000000687 26 6 -0.000000093 -0.000000155 -0.000000286 27 6 0.000000013 0.000000450 0.000000076 28 6 0.000000097 0.000000135 -0.000000234 29 6 -0.000000112 0.000000840 0.000000017 30 6 -0.000000097 0.000000591 0.000000095 31 6 0.000000067 0.000000932 0.000000148 32 1 0.000000107 -0.000000523 -0.000000669 33 1 -0.000000046 -0.000000504 0.000000411 34 1 0.000000039 -0.000000788 0.000000221 35 1 0.000000080 0.000000595 -0.000000768 36 1 0.000000144 0.000000391 -0.000000966 37 1 0.000000229 0.000000173 -0.000001303 38 1 -0.000000118 0.000000382 0.000000476 39 1 -0.000000085 0.000000811 0.000000065 40 1 0.000000136 -0.000000709 -0.000000410 41 1 -0.000000035 0.000000881 -0.000000013 42 1 -0.000000043 -0.000001106 0.000000879 43 1 0.000000123 -0.000001104 -0.000000515 44 1 -0.000000300 0.000000346 0.000001810 45 1 0.000000109 -0.000000583 -0.000000384 46 1 -0.000000025 0.000000727 -0.000000045 47 1 0.000000032 -0.000000092 -0.000000164 48 1 -0.000000068 0.000001208 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002133 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000503 RMS 0.000000076 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= -1.32D-11 DEPred=-2.58D-11 R= 5.11D-01 Trust test= 5.11D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.49334105D-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= 2.34390883D-03 Quartic linear search produced a step of -0.32910. 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 3.30526 0.00000 0.00000 -0.00000 0.00000 3.30526 R2 3.23567 -0.00000 -0.00000 0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 -0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 -0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 -0.00000 0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 -0.00000 0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 -0.00000 -0.00000 0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 -0.00000 0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 -0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 -0.00000 -0.00000 0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 -0.00000 0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 -0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 -0.00000 0.00000 2.06913 R22 2.06590 -0.00000 -0.00000 0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 -0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 -0.00000 0.00000 -0.00000 2.63531 R25 2.63828 -0.00000 0.00000 -0.00000 0.00000 2.63828 R26 2.06144 -0.00000 -0.00000 0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 -0.00000 0.00000 2.61607 R30 2.62816 -0.00000 -0.00000 0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 -0.00000 0.00000 0.00000 2.59404 R33 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 -0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 -0.00000 0.00000 2.61881 R37 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 -0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 0.00000 2.04195 R40 2.64931 -0.00000 -0.00000 0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 -0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 -0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 -0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 -0.00000 -0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 -0.00000 -0.00000 0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 -0.00000 -0.00000 -0.00000 1.56185 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Maximum Force 0.000001 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=-1.457774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740238 -1.726740 2.571932 2 9 0 -3.562982 -1.071730 1.753731 3 9 0 -7.004193 -1.083823 -1.411493 4 8 0 -0.860878 0.258421 -1.269412 5 7 0 -2.103436 2.031830 0.710577 6 7 0 1.541891 -1.033029 0.241346 7 7 0 -1.798953 2.729494 -0.403096 8 7 0 -3.482865 3.731129 0.711413 9 7 0 8.620900 0.986234 -1.665586 10 6 0 -1.547673 -0.221134 -0.144941 11 6 0 -0.889170 -1.576770 0.259132 12 6 0 -1.407273 0.798715 1.007973 13 6 0 -3.027267 -0.455960 -0.471874 14 6 0 -0.801485 -2.524479 -0.938165 15 6 0 0.471839 -1.400769 0.874599 16 6 0 -3.961823 -0.867182 0.477995 17 6 0 -3.505990 -0.269880 -1.770081 18 6 0 2.641009 -0.979582 1.066898 19 6 0 -5.299325 -1.084665 0.194710 20 6 0 -4.839766 -0.476106 -2.105833 21 6 0 -3.110398 2.639884 1.357013 22 6 0 2.392177 -1.322887 2.372483 23 6 0 -5.716759 -0.880295 -1.111855 24 6 0 3.933571 -0.568406 0.501220 25 6 0 -2.655839 3.736681 -0.357996 26 6 0 5.117449 -0.612713 1.250855 27 6 0 3.990420 -0.117229 -0.824679 28 6 0 6.322800 -0.213581 0.698917 29 6 0 5.191537 0.283518 -1.386916 30 6 0 6.367416 0.238947 -0.627053 31 6 0 7.609975 0.651028 -1.200504 32 1 0 -1.538714 -2.019647 1.021257 33 1 0 -0.345889 1.022462 1.144162 34 1 0 -1.815371 0.405585 1.939291 35 1 0 -0.137766 -2.107002 -1.696572 36 1 0 -1.789401 -2.680585 -1.379119 37 1 0 -0.406970 -3.493562 -0.621790 38 1 0 -1.036869 1.216793 -1.329816 39 1 0 -2.794844 0.038105 -2.528391 40 1 0 -5.988626 -1.401950 0.967912 41 1 0 -5.200521 -0.328858 -3.117458 42 1 0 -3.527668 2.261447 2.279962 43 1 0 3.074637 -1.355158 3.209622 44 1 0 -2.674800 4.499367 -1.124217 45 1 0 5.104021 -0.969969 2.275521 46 1 0 3.073657 -0.085943 -1.403036 47 1 0 7.234552 -0.252399 1.285445 48 1 0 5.227023 0.633211 -2.413308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429017 0.000000 3 F 8.732538 4.675545 0.000000 4 O 4.610896 4.267326 6.289843 0.000000 5 N 5.067344 3.584764 6.182871 2.934159 0.000000 6 N 2.560374 5.324335 8.704597 3.118258 4.785598 7 N 5.929275 4.713067 6.530909 2.781491 1.348967 8 N 7.147340 4.915313 6.331685 4.781024 2.188708 9 N 9.349953 12.820840 15.763668 9.517919 11.034075 10 C 3.857822 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104539 6.358261 2.388551 3.834089 12 C 3.665473 2.949881 6.381479 2.403529 1.446949 13 C 5.007368 2.370545 4.134372 2.416537 2.905298 14 C 3.915875 4.121001 6.385383 2.803174 5.017308 15 C 1.749067 4.142574 7.824175 3.020899 4.294378 16 C 5.218505 1.352190 3.587912 3.733133 3.451372 17 C 6.245476 3.614341 3.609503 2.743426 3.663153 18 C 2.536987 6.242575 9.959077 4.387962 5.630748 19 C 6.522252 2.333582 2.342320 4.862854 4.493593 20 C 7.387964 4.108672 2.352906 4.131669 4.659336 21 C 5.947338 3.760092 6.057413 4.198788 1.342230 22 C 1.712244 5.992483 10.132492 5.132865 5.850350 23 C 7.481949 3.589845 1.337420 4.990099 4.985764 24 C 3.978312 7.617114 11.115701 5.177405 6.576512 25 C 7.068719 5.329458 6.576876 4.018813 2.086508 26 C 4.705983 8.707093 12.419510 6.546068 7.708870 27 C 4.969022 8.038231 11.052609 4.886101 6.641577 28 C 6.079707 9.978865 13.521091 7.463400 8.720291 29 C 6.287104 9.399041 12.272166 6.053607 7.789269 30 C 6.764803 10.295572 13.459754 7.256806 8.761222 31 C 8.190137 11.684622 14.718293 8.480226 9.995459 32 H 2.772005 2.352175 6.055204 3.300942 4.102426 33 H 3.282730 3.886760 7.436451 2.583469 2.072629 34 H 3.387947 2.295874 6.353736 3.350895 2.058493 35 H 4.374427 4.970763 6.948092 2.510096 5.175727 36 H 4.787452 3.943191 5.453875 3.084144 5.164524 37 H 3.825912 4.633442 7.067802 3.834427 5.931540 38 H 5.200590 4.596396 6.395972 0.976267 2.442347 39 H 6.451727 4.489805 4.497199 2.318145 3.865734 40 H 6.925026 2.571052 2.606559 5.835774 5.191510 41 H 8.343611 5.192482 2.594902 4.753175 5.460644 42 H 5.848582 3.374646 6.074857 4.870518 2.131697 43 H 2.448293 6.801318 11.091038 6.176865 6.673031 44 H 8.005524 6.333133 7.070939 4.614869 3.127565 45 H 4.438825 8.683293 12.657641 7.046667 7.962869 46 H 4.892589 7.414980 10.127136 3.951835 5.979516 47 H 6.782687 10.838696 14.515736 8.504364 9.630482 48 H 7.110079 9.875993 12.391710 6.205764 8.090144 6 7 8 9 10 6 N 0.000000 7 N 5.072783 0.000000 8 N 6.940198 2.254099 0.000000 9 N 7.604353 10.639839 12.636681 0.000000 10 C 3.217732 2.972539 4.483156 10.352294 0.000000 11 C 2.491190 4.450861 5.924998 10.035685 1.560337 12 C 3.555359 2.423311 3.604869 10.380142 1.545644 13 C 4.660354 3.414762 4.374866 11.797655 1.533371 14 C 3.017794 5.374520 7.003109 10.081448 2.547823 15 C 1.296632 4.883449 6.480948 8.863269 2.551359 16 C 5.511296 4.288403 4.629076 12.897869 2.575567 17 C 5.487198 3.711989 4.708122 12.192219 2.545282 18 C 1.375665 5.969204 7.734275 6.862215 4.425931 19 C 6.841570 5.211313 5.172850 14.195845 3.864705 20 C 6.822387 4.735159 5.242030 13.547022 3.840311 21 C 6.031484 2.196793 1.321494 12.226775 3.589345 22 C 2.312736 6.456872 7.925803 7.773997 4.803510 23 C 7.385288 5.374209 5.438733 14.469244 4.330207 24 C 2.450213 6.675010 8.575179 5.392867 5.530114 25 C 6.382029 1.323146 1.351902 11.680736 4.115547 26 C 3.739035 7.857640 9.650148 4.830780 6.820955 27 C 2.823189 6.465168 8.545140 4.833850 5.580620 28 C 4.872162 8.708559 10.569389 3.508802 7.915587 29 C 4.207666 7.471121 9.567354 3.511695 6.871254 30 C 5.065346 8.540642 10.536359 2.591367 7.943094 31 C 6.460389 9.668703 11.670200 1.162168 9.259450 32 H 3.327432 4.964961 6.078416 10.930334 2.143536 33 H 2.933229 2.723850 4.167105 9.396771 2.156989 34 H 4.027883 3.299636 3.917584 11.056584 2.192821 35 H 2.780322 5.274875 7.146457 9.288881 2.819910 36 H 4.054362 5.497423 6.953288 11.040923 2.762341 37 H 3.255347 6.380586 7.964592 10.132153 3.498196 38 H 3.765668 1.930763 4.058497 9.666354 1.931964 39 H 5.256049 3.571029 4.960658 11.487498 2.702495 40 H 7.574476 6.041676 5.717790 15.035857 4.728089 41 H 7.565550 5.319017 5.839014 13.959552 4.710706 42 H 6.380436 3.225883 2.149958 12.836715 3.995465 43 H 3.356149 7.313548 8.666729 7.746664 5.822787 44 H 7.088911 2.102278 2.147719 11.841791 4.951012 45 H 4.102513 8.277202 9.913697 5.632716 7.117895 46 H 2.438703 5.715670 7.875844 5.656007 4.791427 47 H 5.840027 9.661629 11.448189 3.487801 8.898003 48 H 4.837742 7.602611 9.758234 3.493153 7.195270 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074134 0.000000 15 C 1.504035 2.895959 3.866445 2.483987 0.000000 16 C 3.161110 3.095451 1.394543 3.839255 4.483232 17 C 3.559974 3.641990 1.396117 3.617961 4.908804 18 C 3.670325 4.422036 5.896724 4.272909 2.218035 19 C 4.437994 4.399612 2.449868 4.856648 5.819665 20 C 4.734103 4.806555 2.440365 4.676216 6.160448 21 C 4.890743 2.532265 3.596663 6.104880 5.421441 22 C 3.911260 4.560582 6.181610 4.754335 2.436683 23 C 5.066586 5.087673 2.796963 5.185887 6.520401 24 C 4.932974 5.536283 7.029425 5.321542 3.579920 25 C 5.633359 3.472238 4.210602 6.555711 6.139630 26 C 6.163797 6.680054 8.326389 6.593970 4.726975 27 C 5.207236 5.773444 7.034710 5.363775 4.112838 28 C 7.352837 7.802198 9.426201 7.666533 5.972774 29 C 6.568496 7.038837 8.302582 6.633441 5.497893 30 C 7.532608 7.964449 9.421626 7.689373 6.300909 31 C 8.906688 9.284932 10.719480 8.994739 7.711610 32 H 1.094934 2.821456 2.624947 2.153531 2.108753 33 H 2.799007 1.093227 3.462237 4.138169 2.571652 34 H 2.758717 1.090160 2.832785 4.230011 3.102872 35 H 2.161141 4.167661 3.546130 1.090867 2.735196 36 H 2.170873 4.236716 2.702659 1.093063 3.439532 37 H 2.163939 4.698976 4.014407 1.093096 2.718688 38 H 3.217230 2.403591 2.737855 3.769073 3.739957 39 H 3.742954 3.874243 2.127765 3.615126 4.931726 40 H 5.151445 5.082650 3.426008 5.639116 6.461139 41 H 5.616617 5.716584 3.426120 5.377879 7.018630 42 H 5.077139 2.872911 3.899654 6.379146 5.602047 43 H 4.946338 5.438193 7.182980 5.796185 3.496994 44 H 6.482404 4.455074 5.010493 7.271748 6.979126 45 H 6.352352 6.865266 8.598269 6.900673 4.858527 46 H 4.548556 5.164719 6.182657 4.602096 3.699439 47 H 8.294705 8.709935 10.413190 8.642030 6.871815 48 H 7.030915 7.466354 8.549197 6.963474 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629996 6.807182 0.000000 19 C 1.384363 2.782145 7.988784 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714445 4.289747 6.801719 4.473770 4.969045 22 C 6.646057 7.284095 1.372708 7.997416 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901080 7.784278 1.469617 9.252397 9.152961 25 C 4.857986 4.332352 7.233952 5.526200 5.056882 26 C 9.115660 9.143701 2.510216 10.480809 10.508670 27 C 8.093057 7.557330 2.478433 9.395449 8.929856 28 C 10.307739 10.134310 3.778591 11.665626 11.512534 29 C 9.412014 8.723534 3.757901 10.697274 10.085679 30 C 10.446906 9.952364 4.270877 11.770306 11.326916 31 C 11.791050 11.168580 5.700055 13.099973 12.533400 32 H 2.737657 3.837111 4.307424 3.962268 4.801890 33 H 4.133946 4.488785 3.596625 5.466075 5.744833 34 H 2.891813 4.132056 4.747534 4.171612 5.127122 35 H 4.570482 3.837362 4.077920 5.591405 4.993608 36 H 3.384779 2.985135 5.339002 4.164549 3.833089 37 H 4.554600 4.616776 4.296736 5.514036 5.563911 38 H 4.020758 2.915577 4.908675 5.078329 4.234400 39 H 3.349589 1.084259 6.596234 3.866306 2.150506 40 H 2.152655 3.865446 8.640533 1.083350 3.409542 41 H 3.840761 2.165719 8.911895 3.398744 1.084071 42 H 3.636467 4.776079 7.073074 4.322443 5.333947 43 H 7.563840 8.323455 2.218187 8.904274 9.574161 44 H 5.746595 4.884028 7.942147 6.309446 5.514162 45 H 9.242900 9.538832 2.743591 10.610021 10.877457 46 H 7.324383 6.592443 2.662020 8.582369 7.954144 47 H 11.242275 11.166726 4.655877 12.608745 12.543523 48 H 9.749139 8.803115 4.626057 10.979839 10.132392 21 22 23 24 25 21 C 0.000000 22 C 6.856608 0.000000 23 C 5.027930 8.836931 0.000000 24 C 7.787362 2.539048 9.789186 0.000000 25 C 2.085868 7.650962 5.590528 7.917850 0.000000 26 C 8.848057 3.031419 11.092072 1.401956 9.051499 27 C 7.923577 3.772246 9.741358 1.401714 7.696959 28 C 9.877276 4.413749 12.193211 2.423510 9.865982 29 C 9.055592 4.954799 10.973652 2.423491 8.635064 30 C 9.976471 5.219106 12.145576 2.801503 9.681202 31 C 11.199234 6.624802 13.414718 4.230701 10.752582 32 H 4.928909 4.214641 4.827458 5.685283 6.023755 33 H 3.209964 3.808733 6.128322 4.610641 3.867730 34 H 2.647307 4.569325 5.117012 6.005584 4.132810 35 H 6.379172 4.855168 5.742113 4.875792 6.502392 36 H 6.126895 5.779573 4.328581 6.383524 6.555510 37 H 6.988801 4.638182 5.938282 5.353316 7.576505 38 H 3.680185 5.649367 5.132900 5.589713 3.148863 39 H 4.686704 7.264714 3.374555 7.403916 4.290618 40 H 4.977149 8.498055 2.161357 9.968079 6.266661 41 H 5.762198 9.422134 2.143135 9.827708 5.533412 42 H 1.081279 6.921025 5.115377 8.175701 3.145668 43 H 7.592574 1.080552 9.807614 2.948251 8.455358 44 H 3.131122 8.473477 6.180164 8.484982 1.081269 45 H 9.019500 2.736430 11.338944 2.163181 9.450048 46 H 7.300037 4.031004 8.831036 2.144392 6.966469 47 H 10.741900 5.077026 13.186271 3.407542 10.790435 48 H 9.367745 5.896310 11.124336 3.407547 8.717531 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807105 6.131720 8.072743 7.510003 8.386004 33 H 5.703792 4.896816 6.796872 6.133146 6.987100 34 H 7.040942 6.451362 8.255406 7.757275 8.577406 35 H 6.207858 4.664902 7.145791 5.849098 6.997481 36 H 7.674466 6.347009 8.729957 7.584158 8.696144 37 H 6.505789 5.547777 7.602128 6.796693 7.734595 38 H 6.919724 5.225744 7.767011 6.298198 7.501566 39 H 8.792647 6.997612 9.675242 8.071275 9.359617 40 H 11.137677 10.219846 12.371573 11.549116 12.566154 41 H 11.208176 9.474967 12.139396 10.552945 11.846589 42 H 9.168310 8.474582 10.278969 9.663475 10.509707 43 H 2.925931 4.318184 4.261151 5.319274 5.301287 44 H 9.617352 8.113435 10.319521 8.928698 10.007998 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302482 3.269917 0.000000 34 H 9.937591 2.607887 1.781051 0.000000 35 H 8.238951 3.058901 4.231622 4.727256 0.000000 36 H 9.973957 2.502296 4.707783 4.531773 1.776983 37 H 9.043448 2.480499 4.849411 4.872995 1.774874 38 H 8.666298 4.031617 2.576001 3.457049 3.462731 39 H 10.507104 4.290945 4.522608 4.588529 3.514751 40 H 13.922597 4.492896 6.144047 4.650465 6.467545 41 H 12.990139 5.778975 6.599614 6.129385 5.550873 42 H 11.779397 4.885493 3.598450 2.547988 6.810844 43 H 6.636512 5.149125 4.649645 5.350339 5.912320 44 H 10.981445 6.956384 4.760067 5.184858 7.099875 45 H 4.581505 6.841121 5.911961 7.062803 6.674331 46 H 4.600254 5.557910 4.405686 5.942671 3.805795 47 H 2.671529 8.953388 7.688194 9.097338 8.165969 48 H 2.673887 8.037978 6.623025 8.282044 6.066584 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969671 4.804739 0.000000 39 H 3.118176 4.670091 2.432358 0.000000 40 H 4.977646 6.169026 6.054525 4.949560 0.000000 41 H 4.493126 6.262734 4.787557 2.503785 4.296845 42 H 6.390159 7.160939 4.508424 5.347947 4.604157 43 H 6.817049 5.601256 6.642733 8.325670 9.336497 44 H 7.238827 8.323605 3.674286 4.678565 7.084066 45 H 7.987607 6.718181 7.449222 9.299778 11.177803 46 H 5.511993 4.933252 4.312644 5.976714 9.459294 47 H 9.717392 8.516780 8.798552 10.733989 13.276850 48 H 7.828218 7.209832 6.383640 8.044734 11.889715 41 42 43 44 45 41 H 0.000000 42 H 6.216128 0.000000 43 H 10.467256 7.585152 0.000000 44 H 5.802071 4.162224 9.279744 0.000000 45 H 11.648126 9.216732 2.267006 10.098610 0.000000 46 H 8.453417 7.915315 4.784090 7.358502 4.293677 47 H 13.191756 11.096570 4.714173 11.250822 2.456485 48 H 10.495479 10.065911 6.340640 8.890878 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757724 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740117343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1621 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1327 383. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000203 -0.000000995 -0.000000583 2 9 0.000000090 -0.000000900 -0.000000232 3 9 0.000000024 0.000000126 -0.000000284 4 8 -0.000000021 0.000000445 0.000000224 5 7 0.000000064 -0.000000235 0.000000924 6 7 0.000000026 -0.000000205 -0.000000372 7 7 -0.000000426 -0.000000137 0.000000973 8 7 -0.000000486 -0.000000679 0.000001409 9 7 -0.000000132 0.000001136 0.000000293 10 6 -0.000000078 -0.000000029 -0.000000016 11 6 0.000000106 -0.000000211 -0.000000607 12 6 -0.000000096 -0.000000547 0.000000377 13 6 0.000000056 0.000000016 -0.000000000 14 6 0.000000102 0.000000421 -0.000000863 15 6 0.000000060 -0.000000155 -0.000000568 16 6 0.000000103 -0.000000361 -0.000000381 17 6 -0.000000024 0.000000442 -0.000000022 18 6 0.000000181 -0.000000209 -0.000000327 19 6 -0.000000034 -0.000000399 -0.000000351 20 6 0.000000031 0.000000526 -0.000000101 21 6 -0.000000152 -0.000000630 0.000001080 22 6 0.000000050 -0.000000733 -0.000000555 23 6 0.000000038 0.000000072 -0.000000085 24 6 0.000000010 -0.000000009 -0.000000261 25 6 0.000000171 0.000000173 0.000001674 26 6 -0.000000036 -0.000000169 -0.000000292 27 6 -0.000000008 0.000000485 -0.000000004 28 6 0.000000030 0.000000057 -0.000000105 29 6 -0.000000156 0.000000846 -0.000000003 30 6 -0.000000110 0.000000584 0.000000097 31 6 0.000000167 0.000000957 0.000000063 32 1 0.000000148 -0.000000544 -0.000000705 33 1 -0.000000055 -0.000000439 0.000000380 34 1 0.000000042 -0.000000806 0.000000256 35 1 0.000000077 0.000000628 -0.000000775 36 1 0.000000117 0.000000397 -0.000000957 37 1 0.000000216 0.000000200 -0.000001299 38 1 -0.000000114 0.000000437 0.000000486 39 1 -0.000000065 0.000000792 0.000000076 40 1 0.000000112 -0.000000711 -0.000000387 41 1 -0.000000033 0.000000878 -0.000000001 42 1 -0.000000074 -0.000001084 0.000000972 43 1 0.000000120 -0.000001048 -0.000000518 44 1 -0.000000319 0.000000271 0.000001802 45 1 0.000000106 -0.000000563 -0.000000401 46 1 -0.000000017 0.000000738 -0.000000049 47 1 0.000000052 -0.000000072 -0.000000164 48 1 -0.000000066 0.000001246 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001802 RMS 0.000000513 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 0.000000038 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 3.73D-11 DEPred=-1.46D-11 R=-2.56D+00 Trust test=-2.56D+00 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-2.92465647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 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0.01473 0.00000 0.00000 0.00000 0.00000 0.01473 D103 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.071916D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726720 2.571937 2 9 0 -3.562987 -1.071723 1.753731 3 9 0 -7.004186 -1.083829 -1.411506 4 8 0 -0.860875 0.258432 -1.269404 5 7 0 -2.103446 2.031832 0.710586 6 7 0 1.541896 -1.033032 0.241346 7 7 0 -1.798965 2.729500 -0.403085 8 7 0 -3.482895 3.731115 0.711416 9 7 0 8.620908 0.986214 -1.665595 10 6 0 -1.547673 -0.221127 -0.144935 11 6 0 -0.889168 -1.576764 0.259135 12 6 0 -1.407277 0.798720 1.007981 13 6 0 -3.027265 -0.455956 -0.471873 14 6 0 -0.801482 -2.524469 -0.938164 15 6 0 0.471841 -1.400762 0.874601 16 6 0 -3.961824 -0.867178 0.477993 17 6 0 -3.505983 -0.269880 -1.770082 18 6 0 2.641013 -0.979579 1.066898 19 6 0 -5.299325 -1.084665 0.194703 20 6 0 -4.839758 -0.476110 -2.105839 21 6 0 -3.110420 2.639873 1.357016 22 6 0 2.392179 -1.322871 2.372486 23 6 0 -5.716754 -0.880298 -1.111863 24 6 0 3.933576 -0.568409 0.501218 25 6 0 -2.655859 3.736681 -0.357986 26 6 0 5.117454 -0.612720 1.250851 27 6 0 3.990425 -0.117234 -0.824683 28 6 0 6.322807 -0.213593 0.698911 29 6 0 5.191543 0.283507 -1.386920 30 6 0 6.367422 0.238933 -0.627059 31 6 0 7.609983 0.651011 -1.200511 32 1 0 -1.538710 -2.019643 1.021259 33 1 0 -0.345895 1.022472 1.144167 34 1 0 -1.815372 0.405588 1.939299 35 1 0 -0.137767 -2.106988 -1.696572 36 1 0 -1.789398 -2.680580 -1.379115 37 1 0 -0.406961 -3.493552 -0.621792 38 1 0 -1.036871 1.216803 -1.329808 39 1 0 -2.794836 0.038105 -2.528391 40 1 0 -5.988627 -1.401949 0.967904 41 1 0 -5.200509 -0.328865 -3.117465 42 1 0 -3.527692 2.261430 2.279962 43 1 0 3.074638 -1.355135 3.209626 44 1 0 -2.674823 4.499367 -1.124206 45 1 0 5.104027 -0.969975 2.275518 46 1 0 3.073661 -0.085946 -1.403038 47 1 0 7.234559 -0.252413 1.285439 48 1 0 5.227029 0.633200 -2.413313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732540 4.675546 0.000000 4 O 4.610889 4.267325 6.289843 0.000000 5 N 5.067336 3.584755 6.182869 2.934159 0.000000 6 N 2.560374 5.324343 8.704597 3.118261 4.785613 7 N 5.929267 4.713059 6.530904 2.781492 1.348967 8 N 7.147333 4.915292 6.331664 4.781021 2.188708 9 N 9.349954 12.820850 15.763668 9.517923 11.034099 10 C 3.857817 2.896539 5.667626 1.402176 2.473182 11 C 2.833110 3.104544 6.358261 2.388551 3.834090 12 C 3.665465 2.949879 6.381480 2.403528 1.446949 13 C 5.007366 2.370545 4.134372 2.416536 2.905295 14 C 3.915881 4.121005 6.385377 2.803174 5.017307 15 C 1.749067 4.142581 7.824175 3.020897 4.294381 16 C 5.218507 1.352190 3.587912 3.733132 3.451366 17 C 6.245472 3.614341 3.609503 2.743426 3.663155 18 C 2.536987 6.242583 9.959078 4.387961 5.630759 19 C 6.522255 2.333582 2.342320 4.862854 4.493587 20 C 7.387962 4.108671 2.352906 4.131668 4.659337 21 C 5.947331 3.760073 6.057400 4.198785 1.342230 22 C 1.712244 5.992490 10.132493 5.132860 5.850350 23 C 7.481950 3.589845 1.337420 4.990098 4.985761 24 C 3.978311 7.617123 11.115701 5.177406 6.576529 25 C 7.068712 5.329445 6.576866 4.018814 2.086508 26 C 4.705983 8.707102 12.419511 6.546069 7.708887 27 C 4.969022 8.038240 11.052608 4.886105 6.641597 28 C 6.079707 9.978875 13.521091 7.463402 8.720310 29 C 6.287104 9.399050 12.272165 6.053611 7.789290 30 C 6.764803 10.295582 13.459754 7.256809 8.761244 31 C 8.190138 11.684632 14.718292 8.480230 9.995483 32 H 2.772006 2.352183 6.055206 3.300943 4.102426 33 H 3.282723 3.886760 7.436452 2.583465 2.072628 34 H 3.387937 2.295875 6.353743 3.350894 2.058493 35 H 4.374434 4.970764 6.948081 2.510093 5.175725 36 H 4.787456 3.943192 5.453868 3.084150 5.164524 37 H 3.825921 4.633451 7.067800 3.834426 5.931540 38 H 5.200583 4.596393 6.395970 0.976267 2.442348 39 H 6.451722 4.489805 4.497199 2.318145 3.865739 40 H 6.925030 2.571051 2.606560 5.835774 5.191502 41 H 8.343608 5.192482 2.594902 4.753175 5.460647 42 H 5.848574 3.374622 6.074842 4.870514 2.131697 43 H 2.448293 6.801324 11.091039 6.176857 6.673028 44 H 8.005516 6.333120 7.070926 4.614870 3.127565 45 H 4.438825 8.683302 12.657643 7.046667 7.962884 46 H 4.892589 7.414988 10.127134 3.951839 5.979535 47 H 6.782687 10.838706 14.515737 8.504366 9.630502 48 H 7.110079 9.876001 12.391708 6.205769 8.090166 6 7 8 9 10 6 N 0.000000 7 N 5.072799 0.000000 8 N 6.940215 2.254099 0.000000 9 N 7.604354 10.639865 12.636721 0.000000 10 C 3.217738 2.972539 4.483151 10.352301 0.000000 11 C 2.491190 4.450862 5.924994 10.035685 1.560337 12 C 3.555371 2.423311 3.604869 10.380157 1.545644 13 C 4.660357 3.414759 4.374853 11.797659 1.533370 14 C 3.017789 5.374521 7.003101 10.081443 2.547822 15 C 1.296632 4.883452 6.480951 8.863269 2.551359 16 C 5.511301 4.288397 4.629056 12.897875 2.575567 17 C 5.487196 3.711990 4.708113 12.192218 2.545281 18 C 1.375665 5.969215 7.734291 6.862216 4.425933 19 C 6.841574 5.211307 5.172827 14.195849 3.864704 20 C 6.822386 4.735159 5.242017 13.547020 3.840310 21 C 6.031500 2.196794 1.321494 12.226808 3.589340 22 C 2.312736 6.456872 7.925808 7.773997 4.803508 23 C 7.385289 5.374205 5.438713 14.469245 4.330207 24 C 2.450213 6.675028 8.575204 5.392867 5.530118 25 C 6.382045 1.323146 1.351902 11.680770 4.115545 26 C 3.739035 7.857658 9.650176 4.830780 6.820959 27 C 2.823189 6.465190 8.545168 4.833850 5.580626 28 C 4.872162 8.708580 10.569421 3.508803 7.915592 29 C 4.207666 7.471146 9.567387 3.511695 6.871260 30 C 5.065346 8.540666 10.536394 2.591367 7.943100 31 C 6.460390 9.668728 11.670238 1.162168 9.259456 32 H 3.327431 4.964962 6.078411 10.930334 2.143536 33 H 2.933247 2.723848 4.167108 9.396788 2.156988 34 H 4.027892 3.299636 3.917584 11.056597 2.192822 35 H 2.780319 5.274874 7.146449 9.288878 2.819908 36 H 4.054359 5.497426 6.953279 11.040920 2.762343 37 H 3.255335 6.380586 7.964586 10.132139 3.498196 38 H 3.765676 1.930766 4.058497 9.666365 1.931964 39 H 5.256046 3.571035 4.960655 11.487495 2.702495 40 H 7.574481 6.041668 5.717764 15.035863 4.728089 41 H 7.565546 5.319019 5.839004 13.959547 4.710706 42 H 6.380450 3.225883 2.149958 12.836747 3.995458 43 H 3.356148 7.313544 8.666731 7.746664 5.822784 44 H 7.088927 2.102278 2.147719 11.841828 4.951011 45 H 4.102513 8.277217 9.913722 5.632717 7.117898 46 H 2.438704 5.715691 7.875868 5.656007 4.791433 47 H 5.840026 9.661649 11.448223 3.487802 8.898008 48 H 4.837743 7.602637 9.758267 3.493153 7.195277 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074132 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161112 3.095450 1.394543 3.839255 4.483235 17 C 3.559971 3.641992 1.396117 3.617954 4.908802 18 C 3.670325 4.422044 5.896726 4.272907 2.218035 19 C 4.437995 4.399612 2.449868 4.856647 5.819668 20 C 4.734100 4.806557 2.440365 4.676207 6.160446 21 C 4.890740 2.532265 3.596653 6.104874 5.421444 22 C 3.911260 4.560580 6.181610 4.754337 2.436683 23 C 5.066586 5.087674 2.796963 5.185882 6.520401 24 C 4.932974 5.536295 7.029428 5.321538 3.579921 25 C 5.633359 3.472238 4.210596 6.555709 6.139633 26 C 6.163796 6.680065 8.326392 6.593965 4.726975 27 C 5.207236 5.773458 7.034712 5.363770 4.112838 28 C 7.352837 7.802211 9.426204 7.666528 5.972774 29 C 6.568497 7.038851 8.302585 6.633435 5.497893 30 C 7.532609 7.964463 9.421630 7.689367 6.300909 31 C 8.906689 9.284947 10.719484 8.994734 7.711610 32 H 1.094934 2.821457 2.624949 2.153531 2.108753 33 H 2.799010 1.093227 3.462237 4.138171 2.571657 34 H 2.758718 1.090160 2.832789 4.230012 3.102874 35 H 2.161141 4.167661 3.546123 1.090867 2.735198 36 H 2.170873 4.236717 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769073 3.739957 39 H 3.742950 3.874246 2.127765 3.615117 4.931722 40 H 5.151447 5.082649 3.426008 5.639116 6.461143 41 H 5.616613 5.716586 3.426120 5.377869 7.018627 42 H 5.077133 2.872910 3.899642 6.379137 5.602049 43 H 4.946339 5.438189 7.182978 5.796189 3.496994 44 H 6.482404 4.455074 5.010487 7.271747 6.979130 45 H 6.352352 6.865276 8.598272 6.900669 4.858527 46 H 4.548557 5.164732 6.182659 4.602091 3.699439 47 H 8.294705 8.709948 10.413194 8.642025 6.871815 48 H 7.030916 7.466369 8.549200 6.963468 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630000 6.807180 0.000000 19 C 1.384363 2.782145 7.988788 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714429 4.289741 6.801734 4.473752 4.969037 22 C 6.646060 7.284091 1.372708 7.997419 8.548293 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901085 7.784277 1.469617 9.252401 9.152959 25 C 4.857975 4.332350 7.233965 5.526187 5.056877 26 C 9.115665 9.143700 2.510216 10.480814 10.508668 27 C 8.093062 7.557329 2.478433 9.395452 8.929854 28 C 10.307745 10.134309 3.778591 11.665630 11.512532 29 C 9.412020 8.723532 3.757901 10.697277 10.085677 30 C 10.446911 9.952363 4.270877 11.770310 11.326914 31 C 11.791056 11.168579 5.700055 13.099978 12.533399 32 H 2.737662 3.837111 4.307425 3.962272 4.801890 33 H 4.133946 4.488784 3.596637 5.466075 5.744832 34 H 2.891817 4.132062 4.747540 4.171618 5.127128 35 H 4.570478 3.837349 4.077921 5.591399 4.993594 36 H 3.384777 2.985129 5.339001 4.164545 3.833081 37 H 4.554604 4.616771 4.296729 5.514039 5.563906 38 H 4.020755 2.915576 4.908679 5.078327 4.234398 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640538 1.083350 3.409542 41 H 3.840761 2.165719 8.911891 3.398744 1.084071 42 H 3.636447 4.776071 7.073088 4.322422 5.333937 43 H 7.563842 8.323451 2.218187 8.904277 9.574158 44 H 5.746583 4.884025 7.942160 6.309433 5.514156 45 H 9.242906 9.538830 2.743590 10.610026 10.877456 46 H 7.324388 6.592441 2.662020 8.582372 7.954141 47 H 11.242281 11.166725 4.655877 12.608750 12.543522 48 H 9.749144 8.803113 4.626057 10.979842 10.132390 21 22 23 24 25 21 C 0.000000 22 C 6.856611 0.000000 23 C 5.027917 8.836932 0.000000 24 C 7.787383 2.539047 9.789186 0.000000 25 C 2.085868 7.650963 5.590519 7.917871 0.000000 26 C 8.848081 3.031419 11.092073 1.401956 9.051521 27 C 7.923601 3.772246 9.741358 1.401714 7.696984 28 C 9.877304 4.413749 12.193212 2.423510 9.866009 29 C 9.055619 4.954799 10.973652 2.423491 8.635093 30 C 9.976500 5.219106 12.145577 2.801503 9.681231 31 C 11.199266 6.624802 13.414719 4.230702 10.752614 32 H 4.928904 4.214641 4.827459 5.685283 6.023753 33 H 3.209967 3.808734 6.128323 4.610657 3.867729 34 H 2.647307 4.569322 5.117018 6.005593 4.132810 35 H 6.379166 4.855173 5.742103 4.875791 6.502389 36 H 6.126887 5.779574 4.328575 6.383521 6.555509 37 H 6.988796 4.638183 5.938280 5.353304 7.576503 38 H 3.680185 5.649364 5.132898 5.589721 3.148864 39 H 4.686703 7.264708 3.374555 7.403912 4.290622 40 H 4.977129 8.498060 2.161357 9.968084 6.266645 41 H 5.762193 9.422130 2.143135 9.827704 5.533411 42 H 1.081279 6.921029 5.115361 8.175722 3.145668 43 H 7.592574 1.080552 9.807614 2.948251 8.455355 44 H 3.131122 8.473478 6.180153 8.485004 1.081269 45 H 9.019522 2.736431 11.338945 2.163181 9.450067 46 H 7.300058 4.031003 8.831035 2.144392 6.966492 47 H 10.741928 5.077026 13.186273 3.407542 10.790462 48 H 9.367773 5.896309 11.124336 3.407547 8.717562 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131721 8.072743 7.510003 8.386004 33 H 5.703807 4.896833 6.796888 6.133163 6.987117 34 H 7.040951 6.451373 8.255416 7.757287 8.577417 35 H 6.207857 4.664899 7.145789 5.849094 6.997478 36 H 7.674462 6.347006 8.729953 7.584156 8.696141 37 H 6.505777 5.547764 7.602115 6.796679 7.734581 38 H 6.919730 5.225755 7.767019 6.298210 7.501576 39 H 8.792644 6.997608 9.675239 8.071272 9.359614 40 H 11.137683 10.219851 12.371579 11.549120 12.566160 41 H 11.208172 9.474962 12.139392 10.552940 11.846584 42 H 9.168334 8.474605 10.278997 9.663501 10.509736 43 H 2.925932 4.318183 4.261151 5.319274 5.301286 44 H 9.617376 8.113462 10.319549 8.928730 10.008030 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302499 3.269921 0.000000 34 H 9.937603 2.607889 1.781051 0.000000 35 H 8.238948 3.058901 4.231624 4.727256 0.000000 36 H 9.973954 2.502295 4.707787 4.531775 1.776983 37 H 9.043434 2.480500 4.849414 4.872997 1.774873 38 H 8.666309 4.031618 2.575998 3.457050 3.462728 39 H 10.507101 4.290943 4.522608 4.588535 3.514735 40 H 13.922603 4.492901 6.144048 4.650469 6.467540 41 H 12.990134 5.778974 6.599614 6.129392 5.550857 42 H 11.779429 4.885485 3.598455 2.547987 6.810835 43 H 6.636512 5.149126 4.649643 5.350333 5.912326 44 H 10.981480 6.956383 4.760065 5.184858 7.099872 45 H 4.581505 6.841120 5.911974 7.062810 6.674332 46 H 4.600254 5.557911 4.405702 5.942682 3.805791 47 H 2.671529 8.953387 7.688209 9.097348 8.165968 48 H 2.673887 8.037978 6.623042 8.282056 6.066580 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969675 4.804739 0.000000 39 H 3.118171 4.670082 2.432359 0.000000 40 H 4.977643 6.169031 6.054522 4.949560 0.000000 41 H 4.493117 6.262726 4.787556 2.503785 4.296846 42 H 6.390146 7.160932 4.508422 5.347944 4.604133 43 H 6.817051 5.601260 6.642727 8.325664 9.336503 44 H 7.238826 8.323603 3.674288 4.678568 7.084049 45 H 7.987604 6.718171 7.449228 9.299774 11.177810 46 H 5.511991 4.933239 4.312655 5.976711 9.459298 47 H 9.717388 8.516767 8.798560 10.733986 13.276856 48 H 7.828215 7.209817 6.383652 8.044731 11.889719 41 42 43 44 45 41 H 0.000000 42 H 6.216121 0.000000 43 H 10.467252 7.585154 0.000000 44 H 5.802069 4.162224 9.279741 0.000000 45 H 11.648122 9.216754 2.267008 10.098630 0.000000 46 H 8.453412 7.915335 4.784089 7.358527 4.293677 47 H 13.191752 11.096599 4.714174 11.250851 2.456485 48 H 10.495473 10.065937 6.340639 8.890912 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757729 0.0628114 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1739766450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2621 2187. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2311 1783. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000076 -0.000000841 -0.000000628 2 9 0.000000090 -0.000000877 -0.000000331 3 9 0.000000054 0.000000130 -0.000000246 4 8 0.000000020 0.000000420 0.000000117 5 7 -0.000000121 -0.000000569 0.000000806 6 7 0.000000028 0.000000147 -0.000000355 7 7 0.000000059 0.000000318 0.000001354 8 7 0.000000129 -0.000000168 0.000001693 9 7 -0.000000071 0.000001130 0.000000266 10 6 0.000000030 -0.000000037 0.000000017 11 6 0.000000078 -0.000000143 -0.000000518 12 6 -0.000000019 -0.000000486 0.000000356 13 6 0.000000007 -0.000000010 -0.000000133 14 6 0.000000126 0.000000258 -0.000000958 15 6 0.000000154 -0.000000420 -0.000000516 16 6 0.000000018 -0.000000448 -0.000000150 17 6 -0.000000053 0.000000477 -0.000000047 18 6 -0.000000003 -0.000000290 -0.000000410 19 6 0.000000089 -0.000000387 -0.000000258 20 6 -0.000000021 0.000000520 -0.000000041 21 6 -0.000000244 -0.000000798 0.000000974 22 6 0.000000144 -0.000000828 -0.000000487 23 6 0.000000011 0.000000091 -0.000000281 24 6 0.000000045 0.000000069 -0.000000223 25 6 -0.000000694 -0.000000314 0.000001216 26 6 0.000000138 -0.000000175 -0.000000280 27 6 0.000000012 0.000000584 -0.000000152 28 6 0.000000007 0.000000132 -0.000000199 29 6 0.000000051 0.000000818 0.000000127 30 6 0.000000027 0.000000625 -0.000000020 31 6 -0.000000274 0.000000847 0.000000257 32 1 0.000000117 -0.000000454 -0.000000708 33 1 -0.000000046 -0.000000485 0.000000429 34 1 -0.000000001 -0.000000862 0.000000222 35 1 0.000000094 0.000000641 -0.000000765 36 1 0.000000143 0.000000417 -0.000000942 37 1 0.000000183 0.000000215 -0.000001282 38 1 -0.000000123 0.000000422 0.000000546 39 1 -0.000000038 0.000000805 0.000000114 40 1 0.000000086 -0.000000729 -0.000000392 41 1 -0.000000039 0.000000881 -0.000000002 42 1 -0.000000110 -0.000001074 0.000000977 43 1 0.000000137 -0.000001069 -0.000000531 44 1 -0.000000266 0.000000272 0.000001816 45 1 0.000000085 -0.000000580 -0.000000414 46 1 -0.000000023 0.000000697 -0.000000043 47 1 0.000000005 -0.000000078 -0.000000183 48 1 -0.000000097 0.000001207 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001816 RMS 0.000000515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000042 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= -3.32D-11 DEPred=-6.07D-12 R= 5.47D+00 Trust test= 5.47D+00 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-3.99653232D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390889D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 -0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 -0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 -0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93100 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 -0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 -0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92863 0.00000 0.00000 0.00000 0.00000 1.92864 A55 2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 0.00000 0.00000 2.12710 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 -0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A71 2.07382 0.00000 0.00000 -0.00000 -0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 -0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 3.12694 -0.00000 0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D5 -2.79238 0.00000 0.00000 0.00000 0.00000 -2.79238 D6 -0.71241 -0.00000 0.00000 0.00000 0.00000 -0.71241 D7 1.41114 -0.00000 0.00000 0.00000 0.00000 1.41114 D8 3.10118 -0.00000 0.00000 -0.00000 -0.00000 3.10118 D9 0.00208 -0.00000 0.00000 -0.00000 -0.00000 0.00207 D10 -0.99656 0.00000 0.00000 0.00000 0.00000 -0.99655 D11 1.08635 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0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 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 0.000010 0.000004 NO Predicted change in Energy=-5.792376D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740236 -1.726733 2.571932 2 9 0 -3.562982 -1.071727 1.753732 3 9 0 -7.004193 -1.083822 -1.411492 4 8 0 -0.860878 0.258423 -1.269412 5 7 0 -2.103436 2.031830 0.710579 6 7 0 1.541892 -1.033031 0.241345 7 7 0 -1.798955 2.729495 -0.403094 8 7 0 -3.482871 3.731125 0.711414 9 7 0 8.620903 0.986231 -1.665584 10 6 0 -1.547673 -0.221133 -0.144941 11 6 0 -0.889170 -1.576770 0.259130 12 6 0 -1.407272 0.798715 1.007973 13 6 0 -3.027267 -0.455959 -0.471874 14 6 0 -0.801484 -2.524476 -0.938168 15 6 0 0.471839 -1.400768 0.874598 16 6 0 -3.961823 -0.867180 0.477996 17 6 0 -3.505990 -0.269880 -1.770081 18 6 0 2.641010 -0.979582 1.066898 19 6 0 -5.299325 -1.084663 0.194711 20 6 0 -4.839767 -0.476107 -2.105832 21 6 0 -3.110401 2.639880 1.357014 22 6 0 2.392176 -1.322883 2.372484 23 6 0 -5.716759 -0.880295 -1.111854 24 6 0 3.933572 -0.568407 0.501220 25 6 0 -2.655845 3.736679 -0.357995 26 6 0 5.117449 -0.612714 1.250855 27 6 0 3.990422 -0.117231 -0.824680 28 6 0 6.322801 -0.213583 0.698918 29 6 0 5.191540 0.283515 -1.386916 30 6 0 6.367418 0.238944 -0.627053 31 6 0 7.609978 0.651025 -1.200503 32 1 0 -1.538713 -2.019648 1.021254 33 1 0 -0.345888 1.022463 1.144158 34 1 0 -1.815367 0.405586 1.939293 35 1 0 -0.137768 -2.106996 -1.696575 36 1 0 -1.789400 -2.680585 -1.379120 37 1 0 -0.406965 -3.493559 -0.621795 38 1 0 -1.036870 1.216794 -1.329817 39 1 0 -2.794845 0.038104 -2.528392 40 1 0 -5.988626 -1.401947 0.967914 41 1 0 -5.200521 -0.328860 -3.117457 42 1 0 -3.527670 2.261442 2.279963 43 1 0 3.074635 -1.355152 3.209622 44 1 0 -2.674808 4.499364 -1.124216 45 1 0 5.104021 -0.969970 2.275521 46 1 0 3.073659 -0.085945 -1.403038 47 1 0 7.234552 -0.252401 1.285446 48 1 0 5.227026 0.633208 -2.413308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429015 0.000000 3 F 8.732536 4.675545 0.000000 4 O 4.610894 4.267325 6.289843 0.000000 5 N 5.067338 3.584761 6.182870 2.934159 0.000000 6 N 2.560374 5.324336 8.704598 3.118260 4.785601 7 N 5.929270 4.713064 6.530907 2.781491 1.348967 8 N 7.147334 4.915306 6.331678 4.781023 2.188708 9 N 9.349953 12.820841 15.763671 9.517921 11.034078 10 C 3.857819 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358261 2.388551 3.834090 12 C 3.665467 2.949880 6.381480 2.403528 1.446949 13 C 5.007365 2.370545 4.134372 2.416537 2.905297 14 C 3.915878 4.121004 6.385383 2.803173 5.017308 15 C 1.749067 4.142574 7.824175 3.020899 4.294378 16 C 5.218502 1.352190 3.587912 3.733133 3.451370 17 C 6.245473 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242575 9.959077 4.387963 5.630749 19 C 6.522250 2.333582 2.342320 4.862855 4.493591 20 C 7.387962 4.108671 2.352906 4.131669 4.659337 21 C 5.947331 3.760085 6.057408 4.198787 1.342230 22 C 1.712244 5.992482 10.132491 5.132864 5.850347 23 C 7.481947 3.589845 1.337420 4.990099 4.985763 24 C 3.978311 7.617114 11.115702 5.177406 6.576514 25 C 7.068714 5.329452 6.576870 4.018813 2.086508 26 C 4.705983 8.707092 12.419511 6.546069 7.708872 27 C 4.969022 8.038232 11.052611 4.886104 6.641580 28 C 6.079707 9.978865 13.521092 7.463401 8.720292 29 C 6.287104 9.399042 12.272168 6.053610 7.789272 30 C 6.764803 10.295573 13.459756 7.256808 8.761225 31 C 8.190137 11.684622 14.718295 8.480229 9.995462 32 H 2.772005 2.352178 6.055204 3.300942 4.102427 33 H 3.282726 3.886760 7.436451 2.583466 2.072628 34 H 3.387938 2.295875 6.353740 3.350894 2.058493 35 H 4.374431 4.970764 6.948090 2.510092 5.175725 36 H 4.787454 3.943194 5.453877 3.084146 5.164525 37 H 3.825917 4.633448 7.067805 3.834425 5.931540 38 H 5.200587 4.596394 6.395971 0.976267 2.442347 39 H 6.451725 4.489805 4.497199 2.318146 3.865737 40 H 6.925024 2.571052 2.606559 5.835774 5.191507 41 H 8.343609 5.192482 2.594902 4.753175 5.460646 42 H 5.848574 3.374638 6.074853 4.870517 2.131697 43 H 2.448293 6.801316 11.091036 6.176863 6.673027 44 H 8.005519 6.333127 7.070931 4.614869 3.127565 45 H 4.438825 8.683292 12.657641 7.046667 7.962870 46 H 4.892590 7.414982 10.127138 3.951838 5.979520 47 H 6.782687 10.838696 14.515737 8.504366 9.630484 48 H 7.110079 9.875995 12.391713 6.205767 8.090148 6 7 8 9 10 6 N 0.000000 7 N 5.072787 0.000000 8 N 6.940201 2.254099 0.000000 9 N 7.604353 10.639845 12.636689 0.000000 10 C 3.217734 2.972539 4.483154 10.352296 0.000000 11 C 2.491190 4.450861 5.924997 10.035685 1.560337 12 C 3.555360 2.423311 3.604869 10.380143 1.545644 13 C 4.660355 3.414761 4.374862 11.797657 1.533371 14 C 3.017793 5.374520 7.003107 10.081447 2.547822 15 C 1.296632 4.883450 6.480948 8.863269 2.551358 16 C 5.511297 4.288401 4.629069 12.897871 2.575567 17 C 5.487199 3.711990 4.708120 12.192221 2.545282 18 C 1.375665 5.969206 7.734277 6.862215 4.425931 19 C 6.841571 5.211311 5.172843 14.195847 3.864704 20 C 6.822388 4.735159 5.242026 13.547025 3.840311 21 C 6.031487 2.196793 1.321494 12.226780 3.589343 22 C 2.312736 6.456871 7.925801 7.773997 4.803509 23 C 7.385289 5.374207 5.438727 14.469246 4.330207 24 C 2.450213 6.675014 8.575184 5.392867 5.530115 25 C 6.382033 1.323146 1.351902 11.680745 4.115545 26 C 3.739035 7.857644 9.650152 4.830780 6.820956 27 C 2.823189 6.465174 8.545147 4.833850 5.580622 28 C 4.872162 8.708563 10.569394 3.508802 7.915588 29 C 4.207666 7.471127 9.567361 3.511694 6.871256 30 C 5.065346 8.540647 10.536366 2.591367 7.943096 31 C 6.460390 9.668708 11.670207 1.162168 9.259452 32 H 3.327432 4.964962 6.078415 10.930334 2.143536 33 H 2.933231 2.723849 4.167106 9.396771 2.156988 34 H 4.027882 3.299636 3.917584 11.056582 2.192821 35 H 2.780323 5.274873 7.146453 9.288882 2.819909 36 H 4.054362 5.497425 6.953287 11.040924 2.762343 37 H 3.255342 6.380585 7.964590 10.132148 3.498196 38 H 3.765671 1.930764 4.058497 9.666358 1.931964 39 H 5.256050 3.571032 4.960658 11.487501 2.702495 40 H 7.574477 6.041673 5.717782 15.035859 4.728089 41 H 7.565550 5.319018 5.839011 13.959555 4.710706 42 H 6.380438 3.225883 2.149958 12.836718 3.995463 43 H 3.356149 7.313545 8.666726 7.746664 5.822785 44 H 7.088916 2.102278 2.147719 11.841802 4.951011 45 H 4.102513 8.277204 9.913700 5.632716 7.117895 46 H 2.438704 5.715677 7.875850 5.656006 4.791429 47 H 5.840027 9.661632 11.448194 3.487801 8.898004 48 H 4.837742 7.602618 9.758242 3.493153 7.195272 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074135 0.000000 15 C 1.504035 2.895959 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394543 3.839257 4.483232 17 C 3.559973 3.641991 1.396117 3.617960 4.908804 18 C 3.670325 4.422036 5.896725 4.272909 2.218035 19 C 4.437994 4.399612 2.449868 4.856650 5.819666 20 C 4.734102 4.806556 2.440365 4.676215 6.160448 21 C 4.890742 2.532265 3.596660 6.104878 5.421440 22 C 3.911260 4.560578 6.181609 4.754336 2.436683 23 C 5.066586 5.087673 2.796963 5.185888 6.520401 24 C 4.932975 5.536284 7.029426 5.321541 3.579921 25 C 5.633358 3.472238 4.210598 6.555709 6.139631 26 C 6.163797 6.680053 8.326390 6.593969 4.726975 27 C 5.207236 5.773446 7.034711 5.363774 4.112838 28 C 7.352837 7.802198 9.426202 7.666532 5.972774 29 C 6.568497 7.038838 8.302584 6.633440 5.497893 30 C 7.532609 7.964449 9.421628 7.689372 6.300909 31 C 8.906689 9.284933 10.719482 8.994738 7.711610 32 H 1.094934 2.821458 2.624947 2.153531 2.108753 33 H 2.799007 1.093227 3.462237 4.138168 2.571652 34 H 2.758717 1.090160 2.832788 4.230012 3.102870 35 H 2.161141 4.167659 3.546128 1.090867 2.735198 36 H 2.170873 4.236717 2.702661 1.093063 3.439532 37 H 2.163939 4.698976 4.014408 1.093096 2.718687 38 H 3.217230 2.403591 2.737854 3.769072 3.739957 39 H 3.742953 3.874244 2.127765 3.615123 4.931726 40 H 5.151446 5.082649 3.426008 5.639119 6.461139 41 H 5.616616 5.716585 3.426120 5.377877 7.018630 42 H 5.077137 2.872911 3.899651 6.379144 5.602045 43 H 4.946338 5.438188 7.182978 5.796187 3.496994 44 H 6.482404 4.455074 5.010490 7.271747 6.979127 45 H 6.352352 6.865265 8.598269 6.900673 4.858527 46 H 4.548557 5.164721 6.182659 4.602094 3.699439 47 H 8.294705 8.709935 10.413191 8.642029 6.871815 48 H 7.030916 7.466356 8.549199 6.963472 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629996 6.807182 0.000000 19 C 1.384363 2.782145 7.988784 0.000000 20 C 2.756790 1.390762 8.141359 2.423641 0.000000 21 C 3.714440 4.289745 6.801720 4.473764 4.969042 22 C 6.646056 7.284093 1.372708 7.997415 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901080 7.784279 1.469617 9.252398 9.152962 25 C 4.857981 4.332349 7.233955 5.526194 5.056878 26 C 9.115660 9.143702 2.510216 10.480809 10.508671 27 C 8.093058 7.557332 2.478433 9.395450 8.929858 28 C 10.307740 10.134311 3.778591 11.665626 11.512535 29 C 9.412016 8.723536 3.757901 10.697276 10.085682 30 C 10.446907 9.952366 4.270877 11.770307 11.326918 31 C 11.791051 11.168582 5.700055 13.099975 12.533403 32 H 2.737659 3.837110 4.307424 3.962269 4.801889 33 H 4.133946 4.488784 3.596625 5.466075 5.744832 34 H 2.891815 4.132059 4.747531 4.171615 5.127125 35 H 4.570482 3.837358 4.077923 5.591405 4.993605 36 H 3.384781 2.985135 5.339002 4.164552 3.833089 37 H 4.554605 4.616776 4.296733 5.514041 5.563912 38 H 4.020757 2.915576 4.908677 5.078328 4.234399 39 H 3.349589 1.084259 6.596234 3.866306 2.150506 40 H 2.152655 3.865446 8.640533 1.083350 3.409542 41 H 3.840761 2.165719 8.911895 3.398744 1.084071 42 H 3.636461 4.776077 7.073074 4.322437 5.333945 43 H 7.563838 8.323454 2.218187 8.904272 9.574160 44 H 5.746589 4.884025 7.942150 6.309440 5.514157 45 H 9.242900 9.538832 2.743591 10.610021 10.877457 46 H 7.324386 6.592445 2.662020 8.582372 7.954147 47 H 11.242276 11.166727 4.655877 12.608745 12.543524 48 H 9.749142 8.803118 4.626057 10.979842 10.132396 21 22 23 24 25 21 C 0.000000 22 C 6.856605 0.000000 23 C 5.027926 8.836930 0.000000 24 C 7.787365 2.539047 9.789186 0.000000 25 C 2.085868 7.650961 5.590523 7.917856 0.000000 26 C 8.848060 3.031419 11.092072 1.401956 9.051504 27 C 7.923581 3.772246 9.741360 1.401714 7.696966 28 C 9.877280 4.413749 12.193212 2.423510 9.865989 29 C 9.055597 4.954799 10.973655 2.423491 8.635072 30 C 9.976476 5.219106 12.145578 2.801503 9.681210 31 C 11.199239 6.624801 13.414720 4.230701 10.752590 32 H 4.928908 4.214641 4.827457 5.685283 6.023754 33 H 3.209965 3.808730 6.128322 4.610642 3.867730 34 H 2.647307 4.569319 5.117015 6.005582 4.132810 35 H 6.379169 4.855172 5.742111 4.875794 6.502388 36 H 6.126894 5.779573 4.328583 6.383524 6.555510 37 H 6.988800 4.638182 5.938285 5.353311 7.576503 38 H 3.680185 5.649367 5.132899 5.589717 3.148863 39 H 4.686704 7.264713 3.374555 7.403917 4.290618 40 H 4.977142 8.498054 2.161357 9.968079 6.266653 41 H 5.762197 9.422133 2.143135 9.827709 5.533409 42 H 1.081279 6.921021 5.115373 8.175702 3.145668 43 H 7.592569 1.080552 9.807612 2.948251 8.455356 44 H 3.131122 8.473476 6.180158 8.484989 1.081269 45 H 9.019502 2.736430 11.338944 2.163181 9.450052 46 H 7.300042 4.031004 8.831038 2.144392 6.966476 47 H 10.741903 5.077025 13.186272 3.407542 10.790441 48 H 9.367751 5.896310 11.124339 3.407547 8.717540 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807105 6.131721 8.072743 7.510003 8.386004 33 H 5.703792 4.896817 6.796872 6.133147 6.987100 34 H 7.040939 6.451361 8.255403 7.757274 8.577404 35 H 6.207860 4.664903 7.145793 5.849098 6.997482 36 H 7.674466 6.347009 8.729957 7.584159 8.696144 37 H 6.505785 5.547771 7.602123 6.796687 7.734589 38 H 6.919727 5.225749 7.767014 6.298203 7.501570 39 H 8.792648 6.997614 9.675244 8.071278 9.359620 40 H 11.137677 10.219848 12.371573 11.549117 12.566155 41 H 11.208177 9.474970 12.139397 10.552948 11.846591 42 H 9.168311 8.474586 10.278971 9.663478 10.509710 43 H 2.925931 4.318184 4.261150 5.319274 5.301286 44 H 9.617359 8.113444 10.319529 8.928708 10.008007 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302482 3.269920 0.000000 34 H 9.937589 2.607890 1.781051 0.000000 35 H 8.238952 3.058901 4.231619 4.727255 0.000000 36 H 9.973958 2.502295 4.707784 4.531776 1.776983 37 H 9.043443 2.480500 4.849410 4.872996 1.774874 38 H 8.666303 4.031617 2.576000 3.457050 3.462728 39 H 10.507107 4.290944 4.522607 4.588532 3.514745 40 H 13.922599 4.492897 6.144047 4.650467 6.467545 41 H 12.990141 5.778973 6.599614 6.129388 5.550869 42 H 11.779401 4.885492 3.598452 2.547988 6.810841 43 H 6.636511 5.149125 4.649642 5.350332 5.912324 44 H 10.981455 6.956384 4.760067 5.184858 7.099871 45 H 4.581505 6.841121 5.911961 7.062799 6.674334 46 H 4.600254 5.557911 4.405687 5.942672 3.805795 47 H 2.671529 8.953388 7.688194 9.097335 8.165971 48 H 2.673887 8.037978 6.623025 8.282044 6.066584 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969672 4.804738 0.000000 39 H 3.118175 4.670089 2.432358 0.000000 40 H 4.977649 6.169032 6.054524 4.949560 0.000000 41 H 4.493126 6.262734 4.787556 2.503785 4.296846 42 H 6.390157 7.160938 4.508423 5.347947 4.604150 43 H 6.817050 5.601257 6.642732 8.325669 9.336495 44 H 7.238826 8.323603 3.674286 4.678564 7.084058 45 H 7.987607 6.718178 7.449225 9.299779 11.177802 46 H 5.511993 4.933246 4.312649 5.976717 9.459296 47 H 9.717392 8.516776 8.798555 10.733991 13.276849 48 H 7.828219 7.209826 6.383646 8.044738 11.889717 41 42 43 44 45 41 H 0.000000 42 H 6.216127 0.000000 43 H 10.467255 7.585147 0.000000 44 H 5.802067 4.162224 9.279742 0.000000 45 H 11.648126 9.216731 2.267007 10.098615 0.000000 46 H 8.453419 7.915319 4.784090 7.358511 4.293678 47 H 13.191757 11.096572 4.714173 11.250830 2.456485 48 H 10.495482 10.065915 6.340640 8.890889 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757727 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741673423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2813. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2298 1761. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2813. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2930 1154. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.84D-09 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000218 -0.000001098 -0.000000639 2 9 0.000000066 -0.000000887 -0.000000330 3 9 0.000000018 0.000000116 -0.000000279 4 8 -0.000000081 0.000000432 0.000000172 5 7 -0.000000011 -0.000000262 0.000000887 6 7 0.000000055 -0.000000185 -0.000000399 7 7 -0.000000519 -0.000000299 0.000000841 8 7 -0.000000645 -0.000000828 0.000001177 9 7 -0.000000101 0.000001130 0.000000278 10 6 -0.000000049 -0.000000025 -0.000000028 11 6 0.000000114 -0.000000204 -0.000000544 12 6 -0.000000063 -0.000000419 0.000000376 13 6 0.000000031 0.000000002 -0.000000059 14 6 0.000000112 0.000000346 -0.000000866 15 6 0.000000038 -0.000000126 -0.000000514 16 6 0.000000107 -0.000000388 -0.000000250 17 6 0.000000004 0.000000457 0.000000014 18 6 0.000000142 -0.000000261 -0.000000302 19 6 0.000000047 -0.000000394 -0.000000301 20 6 0.000000018 0.000000523 -0.000000094 21 6 0.000000006 -0.000000579 0.000001221 22 6 0.000000069 -0.000000647 -0.000000530 23 6 0.000000024 0.000000083 -0.000000141 24 6 0.000000017 -0.000000006 -0.000000248 25 6 0.000000330 0.000000384 0.000001945 26 6 0.000000005 -0.000000174 -0.000000271 27 6 -0.000000023 0.000000514 -0.000000035 28 6 0.000000020 0.000000065 -0.000000110 29 6 -0.000000114 0.000000840 0.000000015 30 6 -0.000000054 0.000000585 0.000000059 31 6 0.000000073 0.000000947 0.000000102 32 1 0.000000148 -0.000000503 -0.000000720 33 1 -0.000000043 -0.000000445 0.000000426 34 1 0.000000003 -0.000000820 0.000000224 35 1 0.000000091 0.000000635 -0.000000770 36 1 0.000000115 0.000000417 -0.000000960 37 1 0.000000193 0.000000208 -0.000001295 38 1 -0.000000099 0.000000469 0.000000492 39 1 -0.000000050 0.000000798 0.000000081 40 1 0.000000096 -0.000000720 -0.000000399 41 1 -0.000000039 0.000000879 -0.000000005 42 1 -0.000000104 -0.000001091 0.000000973 43 1 0.000000108 -0.000001038 -0.000000537 44 1 -0.000000309 0.000000249 0.000001789 45 1 0.000000092 -0.000000563 -0.000000413 46 1 -0.000000028 0.000000724 -0.000000046 47 1 0.000000043 -0.000000071 -0.000000170 48 1 -0.000000073 0.000001232 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001945 RMS 0.000000518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000051 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 1.77D-11 DEPred=-5.79D-12 R=-3.06D+00 Trust test=-3.06D+00 RLast= 3.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-6.90553253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 -0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 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 0.000075 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.064183D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726712 2.571940 2 9 0 -3.562989 -1.071727 1.753729 3 9 0 -7.004181 -1.083835 -1.411516 4 8 0 -0.860874 0.258439 -1.269398 5 7 0 -2.103454 2.031834 0.710591 6 7 0 1.541897 -1.033028 0.241347 7 7 0 -1.798971 2.729504 -0.403077 8 7 0 -3.482911 3.731110 0.711417 9 7 0 8.620913 0.986196 -1.665604 10 6 0 -1.547674 -0.221123 -0.144931 11 6 0 -0.889166 -1.576759 0.259138 12 6 0 -1.407283 0.798723 1.007986 13 6 0 -3.027264 -0.455954 -0.471873 14 6 0 -0.801479 -2.524463 -0.938162 15 6 0 0.471843 -1.400756 0.874604 16 6 0 -3.961824 -0.867180 0.477990 17 6 0 -3.505980 -0.269877 -1.770083 18 6 0 2.641015 -0.979575 1.066899 19 6 0 -5.299324 -1.084670 0.194697 20 6 0 -4.839754 -0.476109 -2.105843 21 6 0 -3.110433 2.639869 1.357018 22 6 0 2.392181 -1.322864 2.372488 23 6 0 -5.716750 -0.880302 -1.111870 24 6 0 3.933578 -0.568409 0.501217 25 6 0 -2.655869 3.736682 -0.357980 26 6 0 5.117457 -0.612719 1.250850 27 6 0 3.990428 -0.117240 -0.824685 28 6 0 6.322810 -0.213596 0.698908 29 6 0 5.191547 0.283497 -1.386925 30 6 0 6.367426 0.238924 -0.627064 31 6 0 7.609987 0.650997 -1.200519 32 1 0 -1.538708 -2.019640 1.021262 33 1 0 -0.345901 1.022478 1.144175 34 1 0 -1.815378 0.405589 1.939303 35 1 0 -0.137767 -2.106980 -1.696570 36 1 0 -1.789396 -2.680576 -1.379112 37 1 0 -0.406956 -3.493545 -0.621791 38 1 0 -1.036872 1.216810 -1.329801 39 1 0 -2.794832 0.038111 -2.528390 40 1 0 -5.988627 -1.401957 0.967896 41 1 0 -5.200503 -0.328864 -3.117470 42 1 0 -3.527708 2.261422 2.279961 43 1 0 3.074640 -1.355128 3.209627 44 1 0 -2.674833 4.499370 -1.124198 45 1 0 5.104029 -0.969969 2.275518 46 1 0 3.073664 -0.085952 -1.403041 47 1 0 7.234562 -0.252416 1.285436 48 1 0 5.227033 0.633186 -2.413319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429026 0.000000 3 F 8.732543 4.675546 0.000000 4 O 4.610887 4.267325 6.289843 0.000000 5 N 5.067335 3.584755 6.182868 2.934159 0.000000 6 N 2.560374 5.324346 8.704597 3.118261 4.785620 7 N 5.929266 4.713060 6.530905 2.781492 1.348967 8 N 7.147334 4.915290 6.331658 4.781019 2.188708 9 N 9.349954 12.820856 15.763666 9.517925 11.034116 10 C 3.857816 2.896539 5.667626 1.402176 2.473181 11 C 2.833110 3.104544 6.358260 2.388551 3.834090 12 C 3.665465 2.949879 6.381481 2.403528 1.446949 13 C 5.007367 2.370545 4.134372 2.416536 2.905295 14 C 3.915882 4.121002 6.385373 2.803175 5.017307 15 C 1.749067 4.142583 7.824176 3.020895 4.294383 16 C 5.218510 1.352190 3.587912 3.733132 3.451366 17 C 6.245473 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242588 9.959078 4.387960 5.630766 19 C 6.522258 2.333582 2.342320 4.862854 4.493587 20 C 7.387964 4.108671 2.352906 4.131668 4.659336 21 C 5.947332 3.760071 6.057395 4.198784 1.342230 22 C 1.712244 5.992495 10.132495 5.132857 5.850353 23 C 7.481952 3.589845 1.337420 4.990098 4.985761 24 C 3.978311 7.617128 11.115701 5.177406 6.576539 25 C 7.068711 5.329445 6.576865 4.018813 2.086508 26 C 4.705983 8.707107 12.419511 6.546068 7.708897 27 C 4.969022 8.038245 11.052607 4.886107 6.641611 28 C 6.079707 9.978881 13.521091 7.463402 8.720322 29 C 6.287104 9.399055 12.272163 6.053614 7.789306 30 C 6.764803 10.295588 13.459753 7.256811 8.761259 31 C 8.190138 11.684638 14.718291 8.480232 9.995499 32 H 2.772007 2.352182 6.055207 3.300943 4.102425 33 H 3.282722 3.886761 7.436452 2.583464 2.072628 34 H 3.387938 2.295876 6.353744 3.350894 2.058493 35 H 4.374435 4.970761 6.948074 2.510094 5.175725 36 H 4.787456 3.943187 5.453863 3.084153 5.164523 37 H 3.825922 4.633449 7.067797 3.834426 5.931539 38 H 5.200581 4.596393 6.395970 0.976267 2.442348 39 H 6.451721 4.489805 4.497199 2.318145 3.865738 40 H 6.925034 2.571051 2.606560 5.835773 5.191502 41 H 8.343609 5.192482 2.594902 4.753175 5.460646 42 H 5.848578 3.374618 6.074834 4.870512 2.131697 43 H 2.448293 6.801329 11.091042 6.176855 6.673031 44 H 8.005515 6.333120 7.070926 4.614869 3.127565 45 H 4.438825 8.683307 12.657644 7.046665 7.962891 46 H 4.892590 7.414993 10.127133 3.951843 5.979550 47 H 6.782687 10.838712 14.515737 8.504366 9.630513 48 H 7.110079 9.876007 12.391706 6.205772 8.090184 6 7 8 9 10 6 N 0.000000 7 N 5.072804 0.000000 8 N 6.940222 2.254099 0.000000 9 N 7.604354 10.639882 12.636745 0.000000 10 C 3.217740 2.972539 4.483149 10.352305 0.000000 11 C 2.491190 4.450862 5.924993 10.035685 1.560337 12 C 3.555378 2.423311 3.604869 10.380170 1.545644 13 C 4.660358 3.414760 4.374848 11.797662 1.533370 14 C 3.017786 5.374522 7.003098 10.081438 2.547822 15 C 1.296632 4.883453 6.480953 8.863269 2.551359 16 C 5.511303 4.288397 4.629052 12.897879 2.575567 17 C 5.487196 3.711990 4.708107 12.192218 2.545281 18 C 1.375665 5.969219 7.734300 6.862216 4.425935 19 C 6.841575 5.211307 5.172822 14.195851 3.864704 20 C 6.822384 4.735159 5.242010 13.547018 3.840310 21 C 6.031507 2.196794 1.321494 12.226830 3.589338 22 C 2.312736 6.456873 7.925813 7.773998 4.803508 23 C 7.385289 5.374205 5.438707 14.469244 4.330207 24 C 2.450213 6.675036 8.575218 5.392867 5.530121 25 C 6.382051 1.323146 1.351902 11.680790 4.115545 26 C 3.739035 7.857665 9.650190 4.830780 6.820961 27 C 2.823189 6.465203 8.545186 4.833850 5.580630 28 C 4.872162 8.708590 10.569438 3.508803 7.915594 29 C 4.207666 7.471161 9.567408 3.511695 6.871265 30 C 5.065346 8.540679 10.536415 2.591367 7.943104 31 C 6.460390 9.668744 11.670261 1.162168 9.259461 32 H 3.327431 4.964962 6.078408 10.930334 2.143536 33 H 2.933255 2.723847 4.167109 9.396804 2.156988 34 H 4.027899 3.299636 3.917584 11.056610 2.192822 35 H 2.780318 5.274875 7.146446 9.288873 2.819907 36 H 4.054357 5.497427 6.953274 11.040916 2.762343 37 H 3.255331 6.380587 7.964583 10.132129 3.498196 38 H 3.765678 1.930766 4.058495 9.666373 1.931964 39 H 5.256044 3.571035 4.960649 11.487493 2.702495 40 H 7.574482 6.041669 5.717760 15.035866 4.728089 41 H 7.565544 5.319019 5.838996 13.959543 4.710706 42 H 6.380458 3.225883 2.149958 12.836771 3.995456 43 H 3.356148 7.313544 8.666738 7.746665 5.822784 44 H 7.088932 2.102278 2.147719 11.841849 4.951010 45 H 4.102513 8.277221 9.913733 5.632717 7.117900 46 H 2.438704 5.715706 7.875886 5.656007 4.791438 47 H 5.840026 9.661658 11.448240 3.487802 8.898011 48 H 4.837742 7.602655 9.758291 3.493153 7.195282 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074129 0.000000 15 C 1.504035 2.895964 3.866445 2.483987 0.000000 16 C 3.161112 3.095450 1.394543 3.839252 4.483236 17 C 3.559971 3.641992 1.396117 3.617952 4.908801 18 C 3.670325 4.422051 5.896727 4.272906 2.218035 19 C 4.437994 4.399613 2.449868 4.856643 5.819669 20 C 4.734100 4.806556 2.440365 4.676205 6.160446 21 C 4.890738 2.532265 3.596649 6.104871 5.421446 22 C 3.911260 4.560583 6.181611 4.754337 2.436683 23 C 5.066585 5.087674 2.796963 5.185878 6.520402 24 C 4.932974 5.536304 7.029429 5.321535 3.579921 25 C 5.633358 3.472238 4.210595 6.555709 6.139634 26 C 6.163796 6.680073 8.326393 6.593963 4.726975 27 C 5.207236 5.773470 7.034714 5.363765 4.112838 28 C 7.352837 7.802221 9.426206 7.666525 5.972774 29 C 6.568496 7.038864 8.302588 6.633430 5.497893 30 C 7.532608 7.964475 9.421632 7.689363 6.300909 31 C 8.906689 9.284959 10.719486 8.994729 7.711610 32 H 1.094934 2.821456 2.624950 2.153531 2.108754 33 H 2.799011 1.093227 3.462237 4.138173 2.571660 34 H 2.758719 1.090160 2.832790 4.230012 3.102877 35 H 2.161141 4.167662 3.546120 1.090867 2.735199 36 H 2.170873 4.236717 2.702655 1.093063 3.439531 37 H 2.163939 4.698978 4.014405 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769074 3.739956 39 H 3.742950 3.874245 2.127765 3.615116 4.931720 40 H 5.151446 5.082649 3.426008 5.639112 6.461144 41 H 5.616613 5.716586 3.426120 5.377866 7.018626 42 H 5.077131 2.872910 3.899637 6.379133 5.602052 43 H 4.946339 5.438191 7.182979 5.796189 3.496994 44 H 6.482404 4.455074 5.010486 7.271746 6.979130 45 H 6.352352 6.865281 8.598273 6.900669 4.858527 46 H 4.548557 5.164745 6.182661 4.602085 3.699439 47 H 8.294705 8.709957 10.413195 8.642022 6.871815 48 H 7.030916 7.466383 8.549202 6.963462 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630003 6.807179 0.000000 19 C 1.384363 2.782145 7.988790 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714425 4.289736 6.801743 4.473748 4.969032 22 C 6.646063 7.284091 1.372708 7.997422 8.548294 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901088 7.784276 1.469617 9.252403 9.152958 25 C 4.857974 4.332348 7.233971 5.526187 5.056876 26 C 9.115668 9.143699 2.510216 10.480816 10.508667 27 C 8.093064 7.557328 2.478433 9.395454 8.929852 28 C 10.307749 10.134308 3.778591 11.665633 11.512531 29 C 9.412023 8.723532 3.757901 10.697279 10.085675 30 C 10.446915 9.952362 4.270877 11.770312 11.326912 31 C 11.791059 11.168578 5.700055 13.099980 12.533397 32 H 2.737663 3.837112 4.307425 3.962273 4.801892 33 H 4.133947 4.488784 3.596645 5.466075 5.744832 34 H 2.891818 4.132062 4.747548 4.171619 5.127129 35 H 4.570474 3.837345 4.077920 5.591394 4.993588 36 H 3.384772 2.985128 5.339000 4.164539 3.833079 37 H 4.554602 4.616770 4.296725 5.514036 5.563904 38 H 4.020755 2.915575 4.908680 5.078327 4.234398 39 H 3.349589 1.084259 6.596228 3.866306 2.150506 40 H 2.152655 3.865446 8.640541 1.083350 3.409542 41 H 3.840761 2.165719 8.911889 3.398744 1.084071 42 H 3.636441 4.776065 7.073099 4.322415 5.333930 43 H 7.563846 8.323451 2.218187 8.904281 9.574159 44 H 5.746583 4.884024 7.942165 6.309432 5.514155 45 H 9.242909 9.538830 2.743590 10.610029 10.877455 46 H 7.324390 6.592440 2.662020 8.582373 7.954139 47 H 11.242285 11.166725 4.655877 12.608753 12.543520 48 H 9.749147 8.803113 4.626057 10.979844 10.132387 21 22 23 24 25 21 C 0.000000 22 C 6.856617 0.000000 23 C 5.027912 8.836933 0.000000 24 C 7.787397 2.539047 9.789187 0.000000 25 C 2.085868 7.650965 5.590518 7.917881 0.000000 26 C 8.848095 3.031419 11.092073 1.401956 9.051531 27 C 7.923618 3.772246 9.741358 1.401714 7.696999 28 C 9.877320 4.413750 12.193213 2.423510 9.866022 29 C 9.055638 4.954799 10.973652 2.423491 8.635111 30 C 9.976519 5.219106 12.145577 2.801503 9.681248 31 C 11.199287 6.624802 13.414719 4.230702 10.752633 32 H 4.928902 4.214641 4.827461 5.685282 6.023752 33 H 3.209969 3.808736 6.128323 4.610668 3.867729 34 H 2.647307 4.569327 5.117019 6.005603 4.132810 35 H 6.379163 4.855174 5.742097 4.875789 6.502388 36 H 6.126882 5.779574 4.328570 6.383519 6.555508 37 H 6.988794 4.638182 5.938277 5.353298 7.576503 38 H 3.680184 5.649362 5.132898 5.589724 3.148864 39 H 4.686698 7.264707 3.374555 7.403910 4.290620 40 H 4.977125 8.498064 2.161358 9.968087 6.266645 41 H 5.762187 9.422129 2.143135 9.827701 5.533408 42 H 1.081279 6.921037 5.115354 8.175737 3.145668 43 H 7.592582 1.080552 9.807617 2.948251 8.455358 44 H 3.131122 8.473479 6.180153 8.485014 1.081269 45 H 9.019533 2.736431 11.338947 2.163181 9.450073 46 H 7.300075 4.031004 8.831034 2.144392 6.966508 47 H 10.741944 5.077026 13.186274 3.407542 10.790474 48 H 9.367794 5.896309 11.124334 3.407547 8.717583 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131720 8.072743 7.510002 8.386003 33 H 5.703816 4.896847 6.796900 6.133179 6.987131 34 H 7.040960 6.451385 8.255427 7.757299 8.577430 35 H 6.207856 4.664894 7.145787 5.849089 6.997474 36 H 7.674461 6.347003 8.729951 7.584151 8.696137 37 H 6.505773 5.547755 7.602109 6.796669 7.734572 38 H 6.919732 5.225761 7.767023 6.298217 7.501582 39 H 8.792641 6.997606 9.675237 8.071270 9.359612 40 H 11.137687 10.219853 12.371582 11.549123 12.566163 41 H 11.208170 9.474959 12.139389 10.552936 11.846581 42 H 9.168350 8.474623 10.279015 9.663521 10.509756 43 H 2.925932 4.318183 4.261151 5.319274 5.301287 44 H 9.617384 8.113476 10.319561 8.928747 10.008046 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302514 3.269920 0.000000 34 H 9.937616 2.607888 1.781051 0.000000 35 H 8.238944 3.058901 4.231626 4.727257 0.000000 36 H 9.973950 2.502294 4.707788 4.531774 1.776983 37 H 9.043425 2.480501 4.849415 4.872997 1.774873 38 H 8.666316 4.031618 2.575998 3.457050 3.462729 39 H 10.507099 4.290945 4.522607 4.588535 3.514731 40 H 13.922606 4.492901 6.144048 4.650470 6.467535 41 H 12.990130 5.778976 6.599614 6.129392 5.550851 42 H 11.779451 4.885482 3.598457 2.547987 6.810832 43 H 6.636512 5.149126 4.649645 5.350338 5.912327 44 H 10.981499 6.956383 4.760065 5.184858 7.099871 45 H 4.581505 6.841120 5.911981 7.062817 6.674332 46 H 4.600254 5.557911 4.405718 5.942694 3.805785 47 H 2.671529 8.953387 7.688220 9.097358 8.165966 48 H 2.673887 8.037978 6.623059 8.282069 6.066574 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969678 4.804739 0.000000 39 H 3.118173 4.670082 2.432359 0.000000 40 H 4.977636 6.169028 6.054522 4.949560 0.000000 41 H 4.493116 6.262724 4.787555 2.503785 4.296846 42 H 6.390140 7.160929 4.508421 5.347939 4.604127 43 H 6.817051 5.601259 6.642725 8.325662 9.336507 44 H 7.238826 8.323603 3.674287 4.678566 7.084049 45 H 7.987603 6.718169 7.449228 9.299772 11.177814 46 H 5.511987 4.933230 4.312663 5.976709 9.459299 47 H 9.717386 8.516761 8.798563 10.733984 13.276860 48 H 7.828210 7.209807 6.383662 8.044729 11.889721 41 42 43 44 45 41 H 0.000000 42 H 6.216114 0.000000 43 H 10.467252 7.585164 0.000000 44 H 5.802067 4.162224 9.279742 0.000000 45 H 11.648120 9.216767 2.267008 10.098635 0.000000 46 H 8.453408 7.915351 4.784090 7.358543 4.293678 47 H 13.191749 11.096618 4.714174 11.250862 2.456485 48 H 10.495469 10.065959 6.340640 8.890933 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757730 0.0628114 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1737531217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1327 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2865 1666. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 3 cycles NFock= 3 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 -0.000000055 -0.000000740 -0.000000583 2 9 0.000000098 -0.000000867 -0.000000323 3 9 0.000000085 0.000000139 -0.000000226 4 8 0.000000013 0.000000404 0.000000120 5 7 -0.000000173 -0.000000614 0.000000757 6 7 0.000000035 0.000000166 -0.000000241 7 7 0.000000302 0.000000572 0.000001402 8 7 0.000000455 -0.000000015 0.000001860 9 7 -0.000000094 0.000001138 0.000000278 10 6 0.000000129 -0.000000083 -0.000000035 11 6 0.000000091 -0.000000082 -0.000000496 12 6 -0.000000006 -0.000000557 0.000000347 13 6 0.000000038 0.000000030 -0.000000158 14 6 0.000000160 0.000000244 -0.000000974 15 6 0.000000264 -0.000000513 -0.000000602 16 6 -0.000000024 -0.000000491 -0.000000023 17 6 -0.000000121 0.000000481 -0.000000137 18 6 -0.000000081 -0.000000208 -0.000000592 19 6 0.000000043 -0.000000381 -0.000000298 20 6 -0.000000056 0.000000498 0.000000008 21 6 -0.000000442 -0.000000799 0.000000981 22 6 0.000000222 -0.000000928 -0.000000505 23 6 0.000000037 0.000000112 -0.000000359 24 6 0.000000048 0.000000077 -0.000000222 25 6 -0.000001045 -0.000000586 0.000001019 26 6 0.000000069 -0.000000198 -0.000000299 27 6 -0.000000017 0.000000572 -0.000000099 28 6 -0.000000002 0.000000110 -0.000000120 29 6 -0.000000034 0.000000805 0.000000099 30 6 -0.000000033 0.000000627 -0.000000016 31 6 -0.000000108 0.000000878 0.000000183 32 1 0.000000089 -0.000000455 -0.000000690 33 1 -0.000000031 -0.000000467 0.000000447 34 1 -0.000000019 -0.000000901 0.000000247 35 1 0.000000083 0.000000639 -0.000000749 36 1 0.000000127 0.000000415 -0.000000951 37 1 0.000000177 0.000000226 -0.000001281 38 1 -0.000000108 0.000000430 0.000000554 39 1 -0.000000035 0.000000790 0.000000133 40 1 0.000000083 -0.000000728 -0.000000388 41 1 -0.000000025 0.000000879 0.000000025 42 1 -0.000000111 -0.000001086 0.000000976 43 1 0.000000169 -0.000001060 -0.000000479 44 1 -0.000000246 0.000000262 0.000001825 45 1 0.000000086 -0.000000584 -0.000000409 46 1 0.000000003 0.000000698 -0.000000030 47 1 0.000000042 -0.000000070 -0.000000172 48 1 -0.000000084 0.000001218 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001860 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000511 RMS 0.000000070 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 2.68D-11 DEPred=-1.06D-11 R=-2.52D+00 Trust test=-2.52D+00 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.24594086D-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= 2.34390892D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 -0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 -0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00882 D85 0.00233 -0.00000 0.00000 -0.00000 -0.00000 0.00232 D86 -3.13412 0.00000 0.00000 0.00000 0.00000 -3.13412 D87 3.13798 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D88 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D89 -3.03442 -0.00000 0.00000 -0.00000 -0.00000 -3.03442 D90 0.10804 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D91 0.11334 0.00000 0.00000 -0.00000 -0.00000 0.11334 D92 -3.02738 0.00000 0.00000 -0.00000 -0.00000 -3.02738 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 0.00168 0.00000 0.00000 0.00000 0.00000 0.00168 D95 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D96 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D97 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D98 -0.00264 -0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D100 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D101 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D102 0.01473 0.00000 0.00000 0.00000 0.00000 0.01473 D103 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D104 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D112 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.773833D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740235 -1.726734 2.571932 2 9 0 -3.562981 -1.071726 1.753733 3 9 0 -7.004194 -1.083819 -1.411490 4 8 0 -0.860878 0.258420 -1.269414 5 7 0 -2.103434 2.031829 0.710577 6 7 0 1.541892 -1.033033 0.241344 7 7 0 -1.798953 2.729493 -0.403096 8 7 0 -3.482865 3.731127 0.711414 9 7 0 8.620901 0.986237 -1.665582 10 6 0 -1.547673 -0.221135 -0.144942 11 6 0 -0.889170 -1.576772 0.259130 12 6 0 -1.407271 0.798714 1.007972 13 6 0 -3.027267 -0.455960 -0.471874 14 6 0 -0.801485 -2.524479 -0.938168 15 6 0 0.471839 -1.400771 0.874597 16 6 0 -3.961824 -0.867179 0.477997 17 6 0 -3.505991 -0.269881 -1.770081 18 6 0 2.641009 -0.979583 1.066897 19 6 0 -5.299326 -1.084661 0.194712 20 6 0 -4.839768 -0.476107 -2.105832 21 6 0 -3.110397 2.639881 1.357013 22 6 0 2.392176 -1.322884 2.372483 23 6 0 -5.716760 -0.880293 -1.111852 24 6 0 3.933571 -0.568407 0.501220 25 6 0 -2.655842 3.736678 -0.357998 26 6 0 5.117448 -0.612716 1.250854 27 6 0 3.990420 -0.117228 -0.824679 28 6 0 6.322800 -0.213583 0.698918 29 6 0 5.191538 0.283519 -1.386914 30 6 0 6.367416 0.238947 -0.627051 31 6 0 7.609976 0.651030 -1.200501 32 1 0 -1.538714 -2.019649 1.021254 33 1 0 -0.345886 1.022461 1.144157 34 1 0 -1.815366 0.405584 1.939291 35 1 0 -0.137769 -2.107000 -1.696576 36 1 0 -1.789401 -2.680588 -1.379120 37 1 0 -0.406966 -3.493562 -0.621794 38 1 0 -1.036870 1.216791 -1.329819 39 1 0 -2.794845 0.038102 -2.528392 40 1 0 -5.988627 -1.401944 0.967916 41 1 0 -5.200523 -0.328860 -3.117456 42 1 0 -3.527665 2.261445 2.279964 43 1 0 3.074634 -1.355152 3.209622 44 1 0 -2.674805 4.499363 -1.124219 45 1 0 5.104021 -0.969974 2.275520 46 1 0 3.073657 -0.085941 -1.403036 47 1 0 7.234552 -0.252402 1.285446 48 1 0 5.227024 0.633215 -2.413306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429014 0.000000 3 F 8.732536 4.675546 0.000000 4 O 4.610893 4.267326 6.289843 0.000000 5 N 5.067336 3.584761 6.182870 2.934159 0.000000 6 N 2.560374 5.324335 8.704598 3.118259 4.785599 7 N 5.929269 4.713065 6.530907 2.781492 1.348967 8 N 7.147331 4.915307 6.331681 4.781024 2.188708 9 N 9.349953 12.820839 15.763670 9.517920 11.034072 10 C 3.857818 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358262 2.388551 3.834090 12 C 3.665465 2.949880 6.381479 2.403528 1.446949 13 C 5.007364 2.370545 4.134372 2.416537 2.905298 14 C 3.915879 4.121005 6.385385 2.803173 5.017308 15 C 1.749067 4.142574 7.824175 3.020898 4.294377 16 C 5.218502 1.352190 3.587912 3.733133 3.451370 17 C 6.245473 3.614342 3.609503 2.743427 3.663155 18 C 2.536987 6.242574 9.959077 4.387962 5.630746 19 C 6.522249 2.333582 2.342320 4.862855 4.493591 20 C 7.387962 4.108672 2.352906 4.131669 4.659337 21 C 5.947329 3.760086 6.057410 4.198788 1.342230 22 C 1.712244 5.992481 10.132491 5.132864 5.850345 23 C 7.481947 3.589845 1.337420 4.990099 4.985763 24 C 3.978311 7.617113 11.115701 5.177405 6.576510 25 C 7.068713 5.329452 6.576869 4.018813 2.086508 26 C 4.705983 8.707091 12.419510 6.546068 7.708869 27 C 4.969022 8.038231 11.052611 4.886102 6.641575 28 C 6.079707 9.978864 13.521092 7.463400 8.720289 29 C 6.287104 9.399041 12.272168 6.053608 7.789266 30 C 6.764803 10.295572 13.459756 7.256806 8.761220 31 C 8.190137 11.684621 14.718295 8.480227 9.995457 32 H 2.772005 2.352178 6.055204 3.300942 4.102427 33 H 3.282723 3.886760 7.436451 2.583466 2.072629 34 H 3.387936 2.295875 6.353739 3.350895 2.058493 35 H 4.374432 4.970765 6.948091 2.510092 5.175725 36 H 4.787454 3.943196 5.453878 3.084146 5.164526 37 H 3.825917 4.633449 7.067807 3.834425 5.931540 38 H 5.200587 4.596394 6.395971 0.976267 2.442347 39 H 6.451725 4.489805 4.497199 2.318146 3.865737 40 H 6.925023 2.571052 2.606559 5.835774 5.191507 41 H 8.343608 5.192482 2.594902 4.753176 5.460646 42 H 5.848571 3.374640 6.074856 4.870518 2.131697 43 H 2.448293 6.801315 11.091036 6.176862 6.673024 44 H 8.005517 6.333127 7.070930 4.614869 3.127565 45 H 4.438825 8.683291 12.657641 7.046667 7.962868 46 H 4.892590 7.414981 10.127138 3.951836 5.979514 47 H 6.782687 10.838695 14.515736 8.504365 9.630481 48 H 7.110079 9.875993 12.391713 6.205764 8.090141 6 7 8 9 10 6 N 0.000000 7 N 5.072785 0.000000 8 N 6.940199 2.254099 0.000000 9 N 7.604354 10.639838 12.636680 0.000000 10 C 3.217733 2.972540 4.483156 10.352294 0.000000 11 C 2.491190 4.450861 5.924998 10.035686 1.560337 12 C 3.555358 2.423311 3.604870 10.380139 1.545644 13 C 4.660355 3.414762 4.374864 11.797656 1.533371 14 C 3.017793 5.374520 7.003108 10.081449 2.547822 15 C 1.296632 4.883449 6.480947 8.863269 2.551358 16 C 5.511297 4.288402 4.629071 12.897870 2.575567 17 C 5.487198 3.711990 4.708122 12.192221 2.545282 18 C 1.375665 5.969203 7.734273 6.862215 4.425930 19 C 6.841571 5.211311 5.172845 14.195846 3.864705 20 C 6.822388 4.735160 5.242029 13.547025 3.840311 21 C 6.031484 2.196793 1.321494 12.226772 3.589344 22 C 2.312736 6.456869 7.925798 7.773997 4.803508 23 C 7.385289 5.374208 5.438730 14.469246 4.330207 24 C 2.450213 6.675010 8.575178 5.392867 5.530114 25 C 6.382031 1.323146 1.351902 11.680738 4.115545 26 C 3.739035 7.857641 9.650147 4.830780 6.820955 27 C 2.823189 6.465168 8.545139 4.833850 5.580620 28 C 4.872162 8.708559 10.569388 3.508802 7.915586 29 C 4.207666 7.471121 9.567353 3.511695 6.871255 30 C 5.065346 8.540641 10.536358 2.591367 7.943094 31 C 6.460390 9.668702 11.670198 1.162168 9.259450 32 H 3.327432 4.964962 6.078416 10.930335 2.143536 33 H 2.933229 2.723849 4.167106 9.396766 2.156988 34 H 4.027880 3.299637 3.917584 11.056579 2.192821 35 H 2.780323 5.274873 7.146454 9.288885 2.819908 36 H 4.054362 5.497426 6.953290 11.040927 2.762343 37 H 3.255343 6.380585 7.964592 10.132151 3.498196 38 H 3.765670 1.930765 4.058498 9.666356 1.931964 39 H 5.256050 3.571033 4.960660 11.487501 2.702495 40 H 7.574477 6.041673 5.717784 15.035858 4.728089 41 H 7.565550 5.319018 5.839015 13.959555 4.710707 42 H 6.380435 3.225883 2.149958 12.836710 3.995464 43 H 3.356149 7.313543 8.666722 7.746663 5.822785 44 H 7.088914 2.102278 2.147719 11.841794 4.951011 45 H 4.102513 8.277202 9.913696 5.632716 7.117895 46 H 2.438704 5.715670 7.875842 5.656006 4.791427 47 H 5.840027 9.661629 11.448189 3.487802 8.898003 48 H 4.837743 7.602610 9.758232 3.493153 7.195270 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522310 2.527556 0.000000 14 C 1.529497 3.898467 3.074135 0.000000 15 C 1.504035 2.895958 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839258 4.483232 17 C 3.559973 3.641991 1.396117 3.617961 4.908804 18 C 3.670325 4.422033 5.896724 4.272910 2.218035 19 C 4.437995 4.399612 2.449868 4.856652 5.819666 20 C 4.734103 4.806556 2.440365 4.676216 6.160448 21 C 4.890742 2.532265 3.596661 6.104879 5.421439 22 C 3.911260 4.560576 6.181609 4.754336 2.436683 23 C 5.066587 5.087673 2.796963 5.185889 6.520401 24 C 4.932974 5.536281 7.029425 5.321542 3.579920 25 C 5.633358 3.472238 4.210598 6.555709 6.139630 26 C 6.163796 6.680051 8.326389 6.593969 4.726975 27 C 5.207237 5.773441 7.034710 5.363776 4.112838 28 C 7.352837 7.802196 9.426201 7.666533 5.972774 29 C 6.568497 7.038834 8.302583 6.633442 5.497893 30 C 7.532609 7.964446 9.421627 7.689373 6.300909 31 C 8.906689 9.284929 10.719481 8.994741 7.711610 32 H 1.094934 2.821457 2.624947 2.153531 2.108753 33 H 2.799007 1.093227 3.462237 4.138167 2.571650 34 H 2.758717 1.090160 2.832787 4.230012 3.102869 35 H 2.161141 4.167659 3.546128 1.090867 2.735198 36 H 2.170873 4.236717 2.702661 1.093063 3.439532 37 H 2.163939 4.698976 4.014409 1.093096 2.718687 38 H 3.217230 2.403591 2.737854 3.769072 3.739957 39 H 3.742953 3.874244 2.127765 3.615124 4.931725 40 H 5.151446 5.082649 3.426008 5.639120 6.461139 41 H 5.616616 5.716585 3.426120 5.377878 7.018630 42 H 5.077138 2.872911 3.899653 6.379145 5.602045 43 H 4.946338 5.438186 7.182977 5.796188 3.496994 44 H 6.482404 4.455074 5.010490 7.271746 6.979126 45 H 6.352351 6.865264 8.598269 6.900672 4.858527 46 H 4.548557 5.164716 6.182658 4.602097 3.699439 47 H 8.294705 8.709933 10.413190 8.642030 6.871814 48 H 7.030917 7.466351 8.549198 6.963475 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629995 6.807182 0.000000 19 C 1.384363 2.782145 7.988784 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714441 4.289747 6.801717 4.473765 4.969044 22 C 6.646055 7.284093 1.372708 7.997414 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901079 7.784279 1.469617 9.252397 9.152962 25 C 4.857980 4.332349 7.233953 5.526193 5.056877 26 C 9.115659 9.143702 2.510216 10.480809 10.508670 27 C 8.093057 7.557332 2.478433 9.395450 8.929858 28 C 10.307739 10.134311 3.778591 11.665626 11.512535 29 C 9.412015 8.723536 3.757901 10.697275 10.085681 30 C 10.446906 9.952366 4.270877 11.770306 11.326918 31 C 11.791050 11.168582 5.700055 13.099974 12.533403 32 H 2.737659 3.837110 4.307424 3.962269 4.801890 33 H 4.133946 4.488785 3.596622 5.466075 5.744832 34 H 2.891815 4.132059 4.747529 4.171615 5.127125 35 H 4.570483 3.837359 4.077923 5.591406 4.993606 36 H 3.384783 2.985136 5.339003 4.164553 3.833091 37 H 4.554606 4.616777 4.296734 5.514043 5.563913 38 H 4.020756 2.915576 4.908676 5.078328 4.234399 39 H 3.349589 1.084259 6.596234 3.866306 2.150506 40 H 2.152655 3.865446 8.640532 1.083350 3.409542 41 H 3.840761 2.165719 8.911895 3.398744 1.084071 42 H 3.636464 4.776080 7.073070 4.322440 5.333948 43 H 7.563837 8.323453 2.218187 8.904272 9.574159 44 H 5.746589 4.884025 7.942148 6.309439 5.514157 45 H 9.242899 9.538832 2.743590 10.610020 10.877457 46 H 7.324385 6.592444 2.662020 8.582371 7.954147 47 H 11.242275 11.166727 4.655877 12.608745 12.543524 48 H 9.749140 8.803117 4.626057 10.979841 10.132396 21 22 23 24 25 21 C 0.000000 22 C 6.856602 0.000000 23 C 5.027928 8.836929 0.000000 24 C 7.787360 2.539047 9.789186 0.000000 25 C 2.085868 7.650959 5.590522 7.917852 0.000000 26 C 8.848056 3.031419 11.092072 1.401956 9.051501 27 C 7.923575 3.772246 9.741360 1.401714 7.696960 28 C 9.877275 4.413749 12.193212 2.423510 9.865985 29 C 9.055589 4.954799 10.973654 2.423491 8.635065 30 C 9.976469 5.219105 12.145577 2.801503 9.681204 31 C 11.199232 6.624801 13.414720 4.230702 10.752584 32 H 4.928909 4.214641 4.827457 5.685283 6.023754 33 H 3.209965 3.808728 6.128322 4.610638 3.867731 34 H 2.647307 4.569317 5.117015 6.005579 4.132810 35 H 6.379169 4.855172 5.742113 4.875795 6.502388 36 H 6.126896 5.779574 4.328585 6.383525 6.555510 37 H 6.988801 4.638183 5.938286 5.353313 7.576503 38 H 3.680185 5.649366 5.132898 5.589715 3.148863 39 H 4.686706 7.264713 3.374555 7.403917 4.290618 40 H 4.977144 8.498053 2.161358 9.968079 6.266652 41 H 5.762199 9.422133 2.143135 9.827709 5.533408 42 H 1.081279 6.921017 5.115376 8.175697 3.145668 43 H 7.592566 1.080552 9.807612 2.948251 8.455353 44 H 3.131122 8.473475 6.180157 8.484985 1.081269 45 H 9.019499 2.736430 11.338943 2.163181 9.450051 46 H 7.300035 4.031004 8.831038 2.144392 6.966469 47 H 10.741898 5.077025 13.186272 3.407542 10.790438 48 H 9.367743 5.896309 11.124339 3.407547 8.717532 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807105 6.131721 8.072743 7.510003 8.386004 33 H 5.703789 4.896811 6.796869 6.133141 6.987096 34 H 7.040937 6.451358 8.255401 7.757270 8.577401 35 H 6.207861 4.664905 7.145794 5.849101 6.997484 36 H 7.674466 6.347012 8.729958 7.584161 8.696146 37 H 6.505785 5.547775 7.602125 6.796691 7.734592 38 H 6.919726 5.225746 7.767013 6.298200 7.501567 39 H 8.792648 6.997614 9.675244 8.071278 9.359619 40 H 11.137676 10.219847 12.371572 11.549117 12.566155 41 H 11.208177 9.474970 12.139398 10.552948 11.846592 42 H 9.168306 8.474579 10.278966 9.663471 10.509703 43 H 2.925931 4.318183 4.261150 5.319274 5.301286 44 H 9.617356 8.113437 10.319525 8.928701 10.008001 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302477 3.269919 0.000000 34 H 9.937585 2.607889 1.781051 0.000000 35 H 8.238955 3.058901 4.231619 4.727255 0.000000 36 H 9.973960 2.502295 4.707784 4.531775 1.776983 37 H 9.043446 2.480500 4.849410 4.872996 1.774874 38 H 8.666300 4.031617 2.576000 3.457050 3.462727 39 H 10.507107 4.290943 4.522608 4.588532 3.514745 40 H 13.922598 4.492897 6.144047 4.650466 6.467546 41 H 12.990142 5.778973 6.599614 6.129388 5.550870 42 H 11.779393 4.885493 3.598451 2.547988 6.810842 43 H 6.636511 5.149125 4.649640 5.350330 5.912325 44 H 10.981448 6.956383 4.760067 5.184858 7.099871 45 H 4.581505 6.841120 5.911959 7.062798 6.674334 46 H 4.600254 5.557912 4.405681 5.942668 3.805799 47 H 2.671529 8.953388 7.688191 9.097333 8.165972 48 H 2.673887 8.037979 6.623019 8.282039 6.066588 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969672 4.804738 0.000000 39 H 3.118176 4.670089 2.432358 0.000000 40 H 4.977650 6.169034 6.054523 4.949560 0.000000 41 H 4.493127 6.262735 4.787556 2.503785 4.296846 42 H 6.390160 7.160940 4.508424 5.347950 4.604153 43 H 6.817050 5.601258 6.642731 8.325669 9.336495 44 H 7.238826 8.323603 3.674286 4.678564 7.084057 45 H 7.987606 6.718177 7.449224 9.299778 11.177802 46 H 5.511996 4.933251 4.312645 5.976716 9.459295 47 H 9.717393 8.516776 8.798554 10.733991 13.276849 48 H 7.828222 7.209830 6.383641 8.044737 11.889717 41 42 43 44 45 41 H 0.000000 42 H 6.216130 0.000000 43 H 10.467255 7.585143 0.000000 44 H 5.802067 4.162224 9.279740 0.000000 45 H 11.648126 9.216728 2.267006 10.098613 0.000000 46 H 8.453419 7.915312 4.784090 7.358503 4.293677 47 H 13.191758 11.096567 4.714173 11.250827 2.456485 48 H 10.495483 10.065907 6.340639 8.890880 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757727 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1742769466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2535 999. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2358 2250. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000329 -0.000001239 -0.000000650 2 9 0.000000079 -0.000000895 -0.000000291 3 9 0.000000008 0.000000115 -0.000000289 4 8 -0.000000108 0.000000445 0.000000197 5 7 -0.000000009 -0.000000175 0.000001016 6 7 0.000000093 -0.000000228 -0.000000481 7 7 -0.000000765 -0.000000624 0.000000611 8 7 -0.000001045 -0.000001151 0.000001022 9 7 -0.000000076 0.000001132 0.000000264 10 6 -0.000000113 0.000000009 -0.000000030 11 6 0.000000093 -0.000000246 -0.000000600 12 6 -0.000000063 -0.000000389 0.000000378 13 6 0.000000009 -0.000000022 0.000000005 14 6 0.000000093 0.000000382 -0.000000838 15 6 -0.000000072 -0.000000011 -0.000000463 16 6 0.000000099 -0.000000347 -0.000000458 17 6 0.000000073 0.000000450 0.000000113 18 6 0.000000197 -0.000000333 -0.000000237 19 6 0.000000081 -0.000000389 -0.000000303 20 6 0.000000030 0.000000531 -0.000000122 21 6 0.000000176 -0.000000463 0.000001265 22 6 0.000000021 -0.000000530 -0.000000483 23 6 0.000000002 0.000000052 -0.000000030 24 6 0.000000019 -0.000000010 -0.000000264 25 6 0.000000784 0.000000754 0.000002245 26 6 0.000000021 -0.000000168 -0.000000262 27 6 0.000000001 0.000000510 -0.000000018 28 6 0.000000059 0.000000103 -0.000000192 29 6 -0.000000047 0.000000853 0.000000028 30 6 -0.000000031 0.000000586 0.000000065 31 6 -0.000000054 0.000000907 0.000000163 32 1 0.000000164 -0.000000517 -0.000000724 33 1 -0.000000061 -0.000000443 0.000000418 34 1 0.000000021 -0.000000790 0.000000203 35 1 0.000000092 0.000000629 -0.000000773 36 1 0.000000125 0.000000421 -0.000000956 37 1 0.000000200 0.000000193 -0.000001292 38 1 -0.000000091 0.000000470 0.000000490 39 1 -0.000000055 0.000000805 0.000000065 40 1 0.000000106 -0.000000715 -0.000000415 41 1 -0.000000048 0.000000883 -0.000000034 42 1 -0.000000069 -0.000001078 0.000000922 43 1 0.000000075 -0.000001033 -0.000000568 44 1 -0.000000327 0.000000265 0.000001755 45 1 0.000000094 -0.000000562 -0.000000418 46 1 -0.000000046 0.000000720 -0.000000059 47 1 0.000000012 -0.000000074 -0.000000181 48 1 -0.000000077 0.000001220 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002245 RMS 0.000000543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000686 RMS 0.000000088 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= -2.82D-11 DEPred=-1.77D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.16230194D-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= 2.34390883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94473 0.00000 0.00000 0.00000 0.00000 1.94473 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 -0.00000 0.00000 0.00000 0.00000 1.93100 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 -0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 -0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 -0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92267 0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 -0.00000 0.00000 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2.09006 -0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00001 0.00001 0.00641 D2 3.12694 0.00000 0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 -0.00000 0.00000 -0.00001 -0.00001 -0.00466 D4 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D5 -2.79238 -0.00000 0.00000 -0.00000 -0.00000 -2.79238 D6 -0.71241 0.00000 0.00000 -0.00000 -0.00000 -0.71241 D7 1.41114 0.00000 0.00000 -0.00000 -0.00000 1.41114 D8 3.10118 0.00000 0.00000 0.00000 0.00000 3.10118 D9 0.00207 0.00000 0.00000 0.00001 0.00001 0.00208 D10 -0.99655 -0.00000 0.00000 -0.00000 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3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.086570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740243 -1.726707 2.571942 2 9 0 -3.562991 -1.071728 1.753728 3 9 0 -7.004178 -1.083839 -1.411523 4 8 0 -0.860873 0.258445 -1.269393 5 7 0 -2.103460 2.031835 0.710595 6 7 0 1.541899 -1.033027 0.241348 7 7 0 -1.798976 2.729507 -0.403072 8 7 0 -3.482924 3.731105 0.711418 9 7 0 8.620917 0.986185 -1.665609 10 6 0 -1.547673 -0.221120 -0.144929 11 6 0 -0.889165 -1.576756 0.259140 12 6 0 -1.407286 0.798725 1.007990 13 6 0 -3.027263 -0.455953 -0.471873 14 6 0 -0.801478 -2.524459 -0.938161 15 6 0 0.471844 -1.400752 0.874605 16 6 0 -3.961824 -0.867181 0.477989 17 6 0 -3.505977 -0.269875 -1.770083 18 6 0 2.641017 -0.979573 1.066899 19 6 0 -5.299323 -1.084672 0.194693 20 6 0 -4.839750 -0.476110 -2.105846 21 6 0 -3.110443 2.639866 1.357019 22 6 0 2.392183 -1.322858 2.372489 23 6 0 -5.716748 -0.880304 -1.111874 24 6 0 3.933581 -0.568410 0.501216 25 6 0 -2.655876 3.736683 -0.357975 26 6 0 5.117459 -0.612718 1.250849 27 6 0 3.990431 -0.117244 -0.824687 28 6 0 6.322813 -0.213599 0.698906 29 6 0 5.191550 0.283491 -1.386928 30 6 0 6.367429 0.238918 -0.627068 31 6 0 7.609990 0.650988 -1.200523 32 1 0 -1.538707 -2.019637 1.021263 33 1 0 -0.345904 1.022483 1.144180 34 1 0 -1.815381 0.405590 1.939307 35 1 0 -0.137766 -2.106975 -1.696569 36 1 0 -1.789394 -2.680573 -1.379110 37 1 0 -0.406953 -3.493541 -0.621790 38 1 0 -1.036872 1.216815 -1.329796 39 1 0 -2.794828 0.038114 -2.528389 40 1 0 -5.988627 -1.401961 0.967890 41 1 0 -5.200497 -0.328864 -3.117473 42 1 0 -3.527720 2.261415 2.279960 43 1 0 3.074642 -1.355121 3.209628 44 1 0 -2.674840 4.499372 -1.124192 45 1 0 5.104031 -0.969966 2.275518 46 1 0 3.073667 -0.085957 -1.403043 47 1 0 7.234565 -0.252417 1.285433 48 1 0 5.227036 0.633176 -2.413324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429029 0.000000 3 F 8.732545 4.675546 0.000000 4 O 4.610885 4.267325 6.289843 0.000000 5 N 5.067336 3.584753 6.182867 2.934159 0.000000 6 N 2.560374 5.324349 8.704596 3.118261 4.785625 7 N 5.929265 4.713058 6.530904 2.781492 1.348967 8 N 7.147335 4.915285 6.331650 4.781018 2.188708 9 N 9.349954 12.820861 15.763665 9.517927 11.034128 10 C 3.857816 2.896539 5.667626 1.402176 2.473181 11 C 2.833110 3.104544 6.358260 2.388551 3.834090 12 C 3.665465 2.949879 6.381481 2.403528 1.446949 13 C 5.007368 2.370545 4.134372 2.416536 2.905294 14 C 3.915882 4.121001 6.385370 2.803176 5.017307 15 C 1.749067 4.142585 7.824176 3.020894 4.294385 16 C 5.218512 1.352190 3.587912 3.733132 3.451364 17 C 6.245473 3.614341 3.609503 2.743426 3.663153 18 C 2.536987 6.242591 9.959078 4.387960 5.630772 19 C 6.522261 2.333582 2.342320 4.862854 4.493585 20 C 7.387964 4.108671 2.352906 4.131668 4.659336 21 C 5.947334 3.760067 6.057390 4.198783 1.342230 22 C 1.712244 5.992498 10.132496 5.132855 5.850356 23 C 7.481954 3.589845 1.337420 4.990098 4.985760 24 C 3.978311 7.617132 11.115701 5.177406 6.576547 25 C 7.068711 5.329443 6.576863 4.018813 2.086508 26 C 4.705983 8.707112 12.419511 6.546068 7.708904 27 C 4.969022 8.038249 11.052606 4.886108 6.641621 28 C 6.079707 9.978885 13.521091 7.463402 8.720331 29 C 6.287104 9.399060 12.272162 6.053616 7.789318 30 C 6.764803 10.295592 13.459752 7.256812 8.761270 31 C 8.190138 11.684642 14.718290 8.480234 9.995510 32 H 2.772007 2.352183 6.055208 3.300943 4.102424 33 H 3.282722 3.886761 7.436452 2.583464 2.072628 34 H 3.387939 2.295877 6.353745 3.350894 2.058493 35 H 4.374436 4.970760 6.948069 2.510094 5.175726 36 H 4.787457 3.943184 5.453859 3.084155 5.164522 37 H 3.825923 4.633448 7.067795 3.834427 5.931539 38 H 5.200579 4.596393 6.395969 0.976267 2.442348 39 H 6.451721 4.489805 4.497199 2.318145 3.865738 40 H 6.925037 2.571051 2.606560 5.835773 5.191501 41 H 8.343609 5.192482 2.594902 4.753174 5.460645 42 H 5.848580 3.374612 6.074828 4.870510 2.131696 43 H 2.448293 6.801333 11.091043 6.176853 6.673033 44 H 8.005515 6.333118 7.070924 4.614870 3.127565 45 H 4.438825 8.683312 12.657645 7.046664 7.962896 46 H 4.892590 7.414997 10.127131 3.951845 5.979561 47 H 6.782687 10.838717 14.515737 8.504366 9.630521 48 H 7.110080 9.876011 12.391704 6.205775 8.090197 6 7 8 9 10 6 N 0.000000 7 N 5.072809 0.000000 8 N 6.940228 2.254099 0.000000 9 N 7.604354 10.639894 12.636764 0.000000 10 C 3.217741 2.972539 4.483147 10.352308 0.000000 11 C 2.491190 4.450863 5.924992 10.035685 1.560337 12 C 3.555383 2.423311 3.604869 10.380179 1.545644 13 C 4.660358 3.414758 4.374844 11.797663 1.533370 14 C 3.017785 5.374522 7.003095 10.081435 2.547822 15 C 1.296631 4.883454 6.480955 8.863269 2.551359 16 C 5.511304 4.288396 4.629046 12.897881 2.575567 17 C 5.487195 3.711989 4.708102 12.192217 2.545281 18 C 1.375665 5.969224 7.734307 6.862216 4.425936 19 C 6.841576 5.211306 5.172815 14.195853 3.864704 20 C 6.822383 4.735158 5.242004 13.547016 3.840310 21 C 6.031513 2.196794 1.321494 12.226846 3.589336 22 C 2.312736 6.456874 7.925818 7.773998 4.803508 23 C 7.385289 5.374204 5.438700 14.469244 4.330207 24 C 2.450213 6.675043 8.575229 5.392867 5.530123 25 C 6.382056 1.323146 1.351902 11.680805 4.115545 26 C 3.739035 7.857672 9.650201 4.830780 6.820963 27 C 2.823189 6.465213 8.545200 4.833850 5.580632 28 C 4.872162 8.708598 10.569452 3.508802 7.915596 29 C 4.207666 7.471173 9.567423 3.511695 6.871268 30 C 5.065346 8.540690 10.536430 2.591367 7.943106 31 C 6.460390 9.668755 11.670278 1.162168 9.259463 32 H 3.327431 4.964961 6.078406 10.930333 2.143536 33 H 2.933262 2.723846 4.167111 9.396814 2.156988 34 H 4.027904 3.299636 3.917584 11.056618 2.192822 35 H 2.780317 5.274875 7.146444 9.288871 2.819907 36 H 4.054356 5.497427 6.953270 11.040913 2.762343 37 H 3.255327 6.380587 7.964581 10.132123 3.498196 38 H 3.765680 1.930766 4.058494 9.666377 1.931964 39 H 5.256043 3.571034 4.960645 11.487491 2.702495 40 H 7.574484 6.041667 5.717753 15.035868 4.728089 41 H 7.565542 5.319018 5.838991 13.959539 4.710706 42 H 6.380464 3.225883 2.149958 12.836787 3.995454 43 H 3.356148 7.313545 8.666742 7.746665 5.822784 44 H 7.088937 2.102278 2.147719 11.841864 4.951010 45 H 4.102513 8.277225 9.913742 5.632716 7.117901 46 H 2.438704 5.715718 7.875899 5.656007 4.791441 47 H 5.840026 9.661666 11.448253 3.487802 8.898012 48 H 4.837742 7.602668 9.758308 3.493153 7.195285 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074128 0.000000 15 C 1.504035 2.895966 3.866446 2.483987 0.000000 16 C 3.161112 3.095450 1.394543 3.839250 4.483238 17 C 3.559970 3.641992 1.396117 3.617950 4.908800 18 C 3.670325 4.422055 5.896728 4.272905 2.218035 19 C 4.437994 4.399613 2.449868 4.856640 5.819670 20 C 4.734100 4.806557 2.440365 4.676202 6.160445 21 C 4.890737 2.532265 3.596646 6.104869 5.421448 22 C 3.911260 4.560585 6.181611 4.754337 2.436683 23 C 5.066585 5.087674 2.796963 5.185875 6.520402 24 C 4.932974 5.536310 7.029430 5.321533 3.579921 25 C 5.633359 3.472238 4.210594 6.555708 6.139636 26 C 6.163796 6.680078 8.326394 6.593962 4.726975 27 C 5.207236 5.773478 7.034716 5.363763 4.112838 28 C 7.352837 7.802227 9.426207 7.666523 5.972774 29 C 6.568496 7.038873 8.302589 6.633427 5.497893 30 C 7.532608 7.964483 9.421633 7.689360 6.300909 31 C 8.906688 9.284968 10.719487 8.994726 7.711610 32 H 1.094934 2.821456 2.624951 2.153531 2.108754 33 H 2.799012 1.093227 3.462237 4.138174 2.571663 34 H 2.758719 1.090160 2.832791 4.230013 3.102879 35 H 2.161141 4.167663 3.546117 1.090867 2.735199 36 H 2.170873 4.236717 2.702653 1.093063 3.439531 37 H 2.163939 4.698978 4.014404 1.093096 2.718685 38 H 3.217231 2.403591 2.737853 3.769075 3.739956 39 H 3.742950 3.874246 2.127765 3.615115 4.931719 40 H 5.151446 5.082649 3.426008 5.639109 6.461145 41 H 5.616613 5.716586 3.426120 5.377863 7.018625 42 H 5.077129 2.872910 3.899632 6.379129 5.602054 43 H 4.946339 5.438193 7.182980 5.796189 3.496994 44 H 6.482404 4.455074 5.010485 7.271746 6.979131 45 H 6.352352 6.865285 8.598274 6.900668 4.858528 46 H 4.548556 5.164754 6.182663 4.602082 3.699439 47 H 8.294705 8.709963 10.413196 8.642021 6.871815 48 H 7.030915 7.466393 8.549204 6.963458 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630005 6.807179 0.000000 19 C 1.384363 2.782145 7.988792 0.000000 20 C 2.756790 1.390762 8.141355 2.423641 0.000000 21 C 3.714420 4.289733 6.801750 4.473743 4.969028 22 C 6.646065 7.284090 1.372708 7.997424 8.548293 23 C 2.368036 2.386078 8.637659 1.386769 1.385813 24 C 7.901090 7.784275 1.469617 9.252405 9.152957 25 C 4.857973 4.332347 7.233976 5.526185 5.056875 26 C 9.115671 9.143698 2.510216 10.480818 10.508666 27 C 8.093067 7.557327 2.478433 9.395455 8.929851 28 C 10.307751 10.134307 3.778591 11.665635 11.512530 29 C 9.412025 8.723531 3.757901 10.697280 10.085673 30 C 10.446917 9.952361 4.270877 11.770314 11.326911 31 C 11.791062 11.168577 5.700055 13.099982 12.533395 32 H 2.737664 3.837113 4.307425 3.962274 4.801893 33 H 4.133947 4.488784 3.596651 5.466076 5.744832 34 H 2.891819 4.132063 4.747552 4.171620 5.127130 35 H 4.570472 3.837341 4.077920 5.591390 4.993584 36 H 3.384769 2.985126 5.338999 4.164535 3.833076 37 H 4.554601 4.616768 4.296723 5.514035 5.563901 38 H 4.020755 2.915575 4.908680 5.078326 4.234398 39 H 3.349589 1.084259 6.596226 3.866306 2.150506 40 H 2.152655 3.865446 8.640543 1.083350 3.409542 41 H 3.840761 2.165719 8.911888 3.398744 1.084071 42 H 3.636435 4.776061 7.073107 4.322409 5.333925 43 H 7.563848 8.323451 2.218187 8.904283 9.574159 44 H 5.746581 4.884023 7.942170 6.309430 5.514154 45 H 9.242912 9.538829 2.743591 10.610032 10.877455 46 H 7.324392 6.592439 2.662020 8.582374 7.954138 47 H 11.242287 11.166724 4.655877 12.608755 12.543519 48 H 9.749149 8.803112 4.626057 10.979845 10.132385 21 22 23 24 25 21 C 0.000000 22 C 6.856622 0.000000 23 C 5.027907 8.836934 0.000000 24 C 7.787407 2.539047 9.789187 0.000000 25 C 2.085868 7.650967 5.590516 7.917889 0.000000 26 C 8.848104 3.031419 11.092074 1.401956 9.051538 27 C 7.923630 3.772246 9.741358 1.401714 7.697010 28 C 9.877332 4.413750 12.193213 2.423510 9.866031 29 C 9.055652 4.954799 10.973651 2.423491 8.635124 30 C 9.976533 5.219106 12.145576 2.801503 9.681260 31 C 11.199302 6.624802 13.414718 4.230702 10.752647 32 H 4.928900 4.214642 4.827462 5.685282 6.023752 33 H 3.209970 3.808739 6.128323 4.610676 3.867728 34 H 2.647307 4.569330 5.117020 6.005609 4.132810 35 H 6.379162 4.855174 5.742092 4.875788 6.502388 36 H 6.126879 5.779574 4.328567 6.383518 6.555508 37 H 6.988793 4.638182 5.938275 5.353295 7.576503 38 H 3.680183 5.649361 5.132897 5.589726 3.148864 39 H 4.686696 7.264705 3.374555 7.403908 4.290620 40 H 4.977120 8.498067 2.161357 9.968089 6.266643 41 H 5.762184 9.422129 2.143135 9.827699 5.533408 42 H 1.081279 6.921043 5.115348 8.175748 3.145668 43 H 7.592586 1.080552 9.807618 2.948251 8.455359 44 H 3.131122 8.473481 6.180151 8.485022 1.081269 45 H 9.019541 2.736431 11.338947 2.163181 9.450079 46 H 7.300087 4.031003 8.831034 2.144392 6.966520 47 H 10.741956 5.077026 13.186274 3.407542 10.790483 48 H 9.367809 5.896309 11.124334 3.407547 8.717598 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807104 6.131720 8.072743 7.510002 8.386003 33 H 5.703823 4.896858 6.796908 6.133190 6.987141 34 H 7.040965 6.451392 8.255433 7.757308 8.577437 35 H 6.207855 4.664892 7.145786 5.849086 6.997472 36 H 7.674460 6.347000 8.729949 7.584149 8.696135 37 H 6.505770 5.547750 7.602105 6.796663 7.734567 38 H 6.919734 5.225765 7.767025 6.298222 7.501586 39 H 8.792639 6.997604 9.675234 8.071268 9.359610 40 H 11.137689 10.219855 12.371585 11.549124 12.566165 41 H 11.208168 9.474957 12.139387 10.552933 11.846578 42 H 9.168360 8.474635 10.279028 9.663536 10.509770 43 H 2.925932 4.318184 4.261151 5.319274 5.301287 44 H 9.617391 8.113488 10.319571 8.928761 10.008058 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302524 3.269920 0.000000 34 H 9.937624 2.607888 1.781051 0.000000 35 H 8.238941 3.058901 4.231629 4.727258 0.000000 36 H 9.973947 2.502294 4.707789 4.531773 1.776983 37 H 9.043419 2.480501 4.849417 4.872998 1.774873 38 H 8.666320 4.031618 2.575997 3.457050 3.462729 39 H 10.507097 4.290946 4.522607 4.588536 3.514727 40 H 13.922608 4.492902 6.144048 4.650471 6.467532 41 H 12.990127 5.778976 6.599613 6.129393 5.550846 42 H 11.779467 4.885479 3.598458 2.547987 6.810830 43 H 6.636512 5.149127 4.649646 5.350340 5.912328 44 H 10.981513 6.956382 4.760065 5.184858 7.099871 45 H 4.581505 6.841120 5.911986 7.062822 6.674332 46 H 4.600254 5.557910 4.405729 5.942702 3.805781 47 H 2.671529 8.953387 7.688227 9.097364 8.165965 48 H 2.673887 8.037977 6.623070 8.282078 6.066570 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969679 4.804740 0.000000 39 H 3.118172 4.670081 2.432359 0.000000 40 H 4.977632 6.169026 6.054522 4.949560 0.000000 41 H 4.493113 6.262722 4.787555 2.503785 4.296846 42 H 6.390134 7.160926 4.508420 5.347936 4.604120 43 H 6.817051 5.601259 6.642724 8.325660 9.336511 44 H 7.238826 8.323603 3.674288 4.678566 7.084047 45 H 7.987603 6.718167 7.449228 9.299770 11.177817 46 H 5.511984 4.933223 4.312669 5.976707 9.459301 47 H 9.717385 8.516758 8.798565 10.733982 13.276863 48 H 7.828207 7.209800 6.383668 8.044727 11.889722 41 42 43 44 45 41 H 0.000000 42 H 6.216109 0.000000 43 H 10.467251 7.585170 0.000000 44 H 5.802066 4.162224 9.279743 0.000000 45 H 11.648119 9.216777 2.267008 10.098640 0.000000 46 H 8.453405 7.915363 4.784090 7.358555 4.293678 47 H 13.191747 11.096630 4.714174 11.250871 2.456485 48 H 10.495466 10.065974 6.340640 8.890949 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757731 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1736152861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2844 2647. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1622 866. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 -0.000000076 -0.000000515 -0.000000658 2 9 0.000000084 -0.000000857 -0.000000366 3 9 0.000000033 0.000000133 -0.000000232 4 8 0.000000024 0.000000429 0.000000093 5 7 -0.000000268 -0.000000636 0.000000580 6 7 -0.000000020 0.000000281 -0.000000290 7 7 0.000000585 0.000000898 0.000001867 8 7 0.000000831 0.000000482 0.000002206 9 7 -0.000000135 0.000001129 0.000000300 10 6 0.000000135 -0.000000108 0.000000019 11 6 0.000000088 -0.000000028 -0.000000463 12 6 -0.000000013 -0.000000539 0.000000371 13 6 -0.000000027 0.000000015 -0.000000240 14 6 0.000000164 0.000000204 -0.000001005 15 6 0.000000233 -0.000000736 -0.000000530 16 6 0.000000052 -0.000000494 0.000000054 17 6 -0.000000095 0.000000483 -0.000000095 18 6 -0.000000044 -0.000000156 -0.000000473 19 6 0.000000050 -0.000000390 -0.000000237 20 6 -0.000000046 0.000000506 -0.000000007 21 6 -0.000000464 -0.000001146 0.000000877 22 6 0.000000220 -0.000001100 -0.000000510 23 6 0.000000057 0.000000132 -0.000000436 24 6 0.000000071 0.000000094 -0.000000201 25 6 -0.000001509 -0.000001097 0.000000449 26 6 0.000000068 -0.000000211 -0.000000289 27 6 -0.000000060 0.000000578 -0.000000119 28 6 -0.000000056 0.000000048 0.000000040 29 6 -0.000000136 0.000000804 0.000000032 30 6 -0.000000073 0.000000617 0.000000009 31 6 0.000000131 0.000000956 0.000000064 32 1 0.000000103 -0.000000430 -0.000000700 33 1 -0.000000051 -0.000000489 0.000000457 34 1 -0.000000009 -0.000000917 0.000000222 35 1 0.000000088 0.000000640 -0.000000755 36 1 0.000000141 0.000000412 -0.000000950 37 1 0.000000174 0.000000228 -0.000001283 38 1 -0.000000091 0.000000397 0.000000540 39 1 -0.000000050 0.000000781 0.000000144 40 1 0.000000065 -0.000000735 -0.000000374 41 1 -0.000000031 0.000000878 0.000000028 42 1 -0.000000152 -0.000001070 0.000001008 43 1 0.000000174 -0.000001065 -0.000000504 44 1 -0.000000243 0.000000298 0.000001839 45 1 0.000000084 -0.000000585 -0.000000426 46 1 -0.000000007 0.000000702 -0.000000040 47 1 0.000000078 -0.000000063 -0.000000170 48 1 -0.000000075 0.000001238 0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002206 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000919 RMS 0.000000117 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= -4.55D-12 DEPred=-3.09D-11 R= 1.47D-01 Trust test= 1.47D-01 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-3.85946057D-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= 2.34390895D-03 Quartic linear search produced a step of -0.41923. Iteration 1 RMS(Cart)= 0.00001220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 -0.00000 0.00000 0.00000 3.30526 R2 3.23567 0.00000 0.00000 -0.00000 0.00000 3.23567 R3 2.55527 -0.00000 -0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 -0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 0.00000 2.73434 R9 2.53645 0.00000 -0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 -0.00000 0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 -0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 -0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 -0.00000 0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 -0.00000 0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 -0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 -0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 0.00000 0.00000 -0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 -0.00000 0.00000 2.63530 R25 2.63828 0.00000 -0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 -0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 -0.00000 0.00000 -0.00000 2.06565 R29 2.61607 0.00000 -0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 -0.00000 0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 -0.00000 0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 -0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 -0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 -0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 -0.00000 0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 -0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 -0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 -0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.137194D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740242 -1.726676 2.571950 2 9 0 -3.562997 -1.071727 1.753725 3 9 0 -7.004172 -1.083843 -1.411540 4 8 0 -0.860870 0.258454 -1.269384 5 7 0 -2.103468 2.031834 0.710606 6 7 0 1.541902 -1.033027 0.241348 7 7 0 -1.798982 2.729514 -0.403056 8 7 0 -3.482944 3.731096 0.711426 9 7 0 8.620924 0.986160 -1.665621 10 6 0 -1.547673 -0.221116 -0.144924 11 6 0 -0.889163 -1.576751 0.259143 12 6 0 -1.407291 0.798727 1.007998 13 6 0 -3.027261 -0.455951 -0.471874 14 6 0 -0.801474 -2.524453 -0.938158 15 6 0 0.471846 -1.400743 0.874608 16 6 0 -3.961825 -0.867180 0.477984 17 6 0 -3.505971 -0.269873 -1.770086 18 6 0 2.641019 -0.979566 1.066900 19 6 0 -5.299323 -1.084674 0.194683 20 6 0 -4.839742 -0.476110 -2.105853 21 6 0 -3.110462 2.639855 1.357025 22 6 0 2.392184 -1.322837 2.372493 23 6 0 -5.716743 -0.880306 -1.111886 24 6 0 3.933584 -0.568411 0.501213 25 6 0 -2.655895 3.736679 -0.357965 26 6 0 5.117463 -0.612723 1.250845 27 6 0 3.990434 -0.117248 -0.824691 28 6 0 6.322818 -0.213609 0.698900 29 6 0 5.191554 0.283481 -1.386934 30 6 0 6.367434 0.238905 -0.627075 31 6 0 7.609997 0.650969 -1.200533 32 1 0 -1.538703 -2.019634 1.021267 33 1 0 -0.345910 1.022487 1.144189 34 1 0 -1.815384 0.405588 1.939314 35 1 0 -0.137768 -2.106965 -1.696568 36 1 0 -1.789391 -2.680573 -1.379104 37 1 0 -0.406941 -3.493532 -0.621789 38 1 0 -1.036872 1.216823 -1.329786 39 1 0 -2.794819 0.038118 -2.528389 40 1 0 -5.988630 -1.401964 0.967878 41 1 0 -5.200486 -0.328864 -3.117482 42 1 0 -3.527741 2.261399 2.279962 43 1 0 3.074642 -1.355092 3.209633 44 1 0 -2.674860 4.499370 -1.124181 45 1 0 5.104035 -0.969969 2.275515 46 1 0 3.073670 -0.085958 -1.403046 47 1 0 7.234570 -0.252431 1.285426 48 1 0 5.227041 0.633165 -2.413330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429031 0.000000 3 F 8.732546 4.675546 0.000000 4 O 4.610873 4.267325 6.289843 0.000000 5 N 5.067316 3.584747 6.182867 2.934160 0.000000 6 N 2.560374 5.324356 8.704596 3.118260 4.785635 7 N 5.929245 4.713054 6.530905 2.781496 1.348967 8 N 7.147315 4.915272 6.331639 4.781017 2.188708 9 N 9.349954 12.820872 15.763663 9.517929 11.034151 10 C 3.857806 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104547 6.358260 2.388550 3.834090 12 C 3.665447 2.949877 6.381482 2.403527 1.446949 13 C 5.007363 2.370545 4.134372 2.416537 2.905293 14 C 3.915890 4.121001 6.385366 2.803179 5.017307 15 C 1.749068 4.142590 7.824176 3.020889 4.294383 16 C 5.218512 1.352190 3.587912 3.733132 3.451361 17 C 6.245468 3.614341 3.609503 2.743427 3.663155 18 C 2.536987 6.242599 9.959079 4.387954 5.630776 19 C 6.522262 2.333582 2.342320 4.862854 4.493583 20 C 7.387962 4.108671 2.352906 4.131669 4.659337 21 C 5.947315 3.760053 6.057380 4.198781 1.342230 22 C 1.712244 5.992504 10.132498 5.132846 5.850349 23 C 7.481954 3.589845 1.337420 4.990099 4.985759 24 C 3.978311 7.617141 11.115700 5.177403 6.576558 25 C 7.068691 5.329431 6.576850 4.018812 2.086508 26 C 4.705983 8.707121 12.419512 6.546065 7.708916 27 C 4.969022 8.038257 11.052604 4.886108 6.641637 28 C 6.079707 9.978895 13.521091 7.463401 8.720347 29 C 6.287104 9.399069 12.272160 6.053617 7.789337 30 C 6.764803 10.295602 13.459751 7.256812 8.761289 31 C 8.190138 11.684653 14.718289 8.480235 9.995532 32 H 2.772009 2.352187 6.055213 3.300943 4.102422 33 H 3.282701 3.886762 7.436452 2.583460 2.072628 34 H 3.387920 2.295878 6.353750 3.350894 2.058493 35 H 4.374445 4.970758 6.948059 2.510093 5.175725 36 H 4.787462 3.943181 5.453855 3.084164 5.164525 37 H 3.825936 4.633454 7.067797 3.834427 5.931539 38 H 5.200564 4.596391 6.395968 0.976267 2.442349 39 H 6.451714 4.489805 4.497198 2.318146 3.865742 40 H 6.925041 2.571051 2.606560 5.835774 5.191497 41 H 8.343606 5.192482 2.594902 4.753175 5.460648 42 H 5.848562 3.374596 6.074817 4.870508 2.131697 43 H 2.448293 6.801339 11.091045 6.176842 6.673022 44 H 8.005495 6.333107 7.070911 4.614869 3.127565 45 H 4.438825 8.683321 12.657646 7.046660 7.962905 46 H 4.892590 7.415004 10.127129 3.951846 5.979576 47 H 6.782687 10.838727 14.515738 8.504364 9.630538 48 H 7.110079 9.876020 12.391701 6.205777 8.090218 6 7 8 9 10 6 N 0.000000 7 N 5.072817 0.000000 8 N 6.940239 2.254099 0.000000 9 N 7.604354 10.639915 12.636797 0.000000 10 C 3.217745 2.972541 4.483144 10.352314 0.000000 11 C 2.491190 4.450864 5.924989 10.035685 1.560337 12 C 3.555392 2.423311 3.604869 10.380195 1.545644 13 C 4.660360 3.414760 4.374837 11.797666 1.533370 14 C 3.017780 5.374526 7.003092 10.081428 2.547822 15 C 1.296631 4.883453 6.480954 8.863269 2.551357 16 C 5.511308 4.288395 4.629035 12.897887 2.575567 17 C 5.487193 3.711995 4.708098 12.192215 2.545282 18 C 1.375665 5.969226 7.734315 6.862216 4.425936 19 C 6.841579 5.211305 5.172803 14.195857 3.864704 20 C 6.822381 4.735162 5.241998 13.547013 3.840310 21 C 6.031524 2.196794 1.321494 12.226876 3.589333 22 C 2.312736 6.456864 7.925813 7.773997 4.803504 23 C 7.385289 5.374206 5.438690 14.469244 4.330206 24 C 2.450213 6.675052 8.575245 5.392867 5.530125 25 C 6.382066 1.323146 1.351902 11.680837 4.115541 26 C 3.739034 7.857681 9.650219 4.830780 6.820965 27 C 2.823190 6.465228 8.545220 4.833850 5.580637 28 C 4.872161 8.708612 10.569476 3.508803 7.915600 29 C 4.207667 7.471191 9.567449 3.511695 6.871273 30 C 5.065346 8.540707 10.536457 2.591367 7.943111 31 C 6.460390 9.668775 11.670309 1.162167 9.259469 32 H 3.327430 4.964962 6.078401 10.930333 2.143537 33 H 2.933274 2.723843 4.167112 9.396832 2.156987 34 H 4.027911 3.299636 3.917585 11.056633 2.192823 35 H 2.780315 5.274877 7.146439 9.288867 2.819905 36 H 4.054354 5.497436 6.953268 11.040909 2.762347 37 H 3.255316 6.380590 7.964578 10.132106 3.498197 38 H 3.765682 1.930770 4.058495 9.666386 1.931964 39 H 5.256039 3.571043 4.960645 11.487487 2.702495 40 H 7.574488 6.041665 5.717738 15.035874 4.728089 41 H 7.565538 5.319024 5.838986 13.959533 4.710706 42 H 6.380475 3.225883 2.149958 12.836819 3.995450 43 H 3.356148 7.313531 8.666734 7.746664 5.822778 44 H 7.088947 2.102278 2.147719 11.841898 4.951008 45 H 4.102512 8.277231 9.913757 5.632717 7.117902 46 H 2.438706 5.715732 7.875917 5.656007 4.791446 47 H 5.840026 9.661679 11.448278 3.487802 8.898016 48 H 4.837743 7.602689 9.758336 3.493153 7.195291 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074126 0.000000 15 C 1.504035 2.895965 3.866445 2.483987 0.000000 16 C 3.161113 3.095450 1.394543 3.839249 4.483240 17 C 3.559970 3.641993 1.396117 3.617946 4.908798 18 C 3.670325 4.422059 5.896728 4.272903 2.218035 19 C 4.437996 4.399613 2.449868 4.856638 5.819672 20 C 4.734099 4.806558 2.440365 4.676198 6.160443 21 C 4.890734 2.532265 3.596638 6.104864 5.421447 22 C 3.911260 4.560579 6.181610 4.754339 2.436683 23 C 5.066585 5.087675 2.796963 5.185872 6.520402 24 C 4.932974 5.536320 7.029432 5.321529 3.579920 25 C 5.633356 3.472237 4.210586 6.555706 6.139634 26 C 6.163795 6.680088 8.326396 6.593957 4.726974 27 C 5.207236 5.773490 7.034717 5.363758 4.112839 28 C 7.352836 7.802240 9.426209 7.666518 5.972774 29 C 6.568497 7.038887 8.302591 6.633422 5.497893 30 C 7.532608 7.964497 9.421636 7.689354 6.300909 31 C 8.906689 9.284983 10.719491 8.994720 7.711610 32 H 1.094934 2.821454 2.624954 2.153531 2.108754 33 H 2.799012 1.093227 3.462237 4.138175 2.571662 34 H 2.758718 1.090160 2.832794 4.230012 3.102878 35 H 2.161141 4.167663 3.546110 1.090867 2.735202 36 H 2.170873 4.236719 2.702653 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718683 38 H 3.217230 2.403591 2.737852 3.769076 3.739952 39 H 3.742948 3.874248 2.127766 3.615111 4.931715 40 H 5.151448 5.082649 3.426008 5.639108 6.461149 41 H 5.616612 5.716588 3.426120 5.377859 7.018622 42 H 5.077125 2.872910 3.899624 6.379123 5.602053 43 H 4.946339 5.438184 7.182978 5.796193 3.496994 44 H 6.482403 4.455074 5.010478 7.271745 6.979130 45 H 6.352350 6.865292 8.598275 6.900663 4.858526 46 H 4.548558 5.164766 6.182664 4.602078 3.699440 47 H 8.294704 8.709975 10.413199 8.642015 6.871814 48 H 7.030916 7.466408 8.549206 6.963453 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630009 6.807176 0.000000 19 C 1.384363 2.782145 7.988795 0.000000 20 C 2.756790 1.390762 8.141352 2.423641 0.000000 21 C 3.714408 4.289728 6.801758 4.473730 4.969021 22 C 6.646068 7.284087 1.372708 7.997428 8.548291 23 C 2.368036 2.386078 8.637659 1.386769 1.385813 24 C 7.901094 7.784272 1.469617 9.252408 9.152954 25 C 4.857961 4.332341 7.233983 5.526172 5.056866 26 C 9.115676 9.143696 2.510216 10.480823 10.508664 27 C 8.093071 7.557324 2.478433 9.395457 8.929847 28 C 10.307757 10.134305 3.778591 11.665639 11.512527 29 C 9.412030 8.723528 3.757901 10.697283 10.085669 30 C 10.446922 9.952359 4.270877 11.770317 11.326907 31 C 11.791067 11.168575 5.700055 13.099986 12.533392 32 H 2.737668 3.837116 4.307424 3.962279 4.801896 33 H 4.133947 4.488783 3.596657 5.466076 5.744832 34 H 2.891822 4.132068 4.747556 4.171624 5.127135 35 H 4.570466 3.837330 4.077921 5.591383 4.993572 36 H 3.384766 2.985128 5.338998 4.164531 3.833075 37 H 4.554605 4.616768 4.296715 5.514039 5.563902 38 H 4.020753 2.915575 4.908678 5.078325 4.234397 39 H 3.349589 1.084259 6.596221 3.866306 2.150505 40 H 2.152655 3.865446 8.640548 1.083350 3.409542 41 H 3.840761 2.165719 8.911884 3.398744 1.084071 42 H 3.636422 4.776055 7.073117 4.322395 5.333918 43 H 7.563850 8.323446 2.218187 8.904287 9.574156 44 H 5.746571 4.884017 7.942175 6.309418 5.514145 45 H 9.242916 9.538827 2.743590 10.610036 10.877453 46 H 7.324396 6.592436 2.662021 8.582376 7.954133 47 H 11.242293 11.166722 4.655877 12.608760 12.543517 48 H 9.749154 8.803109 4.626057 10.979847 10.132381 21 22 23 24 25 21 C 0.000000 22 C 6.856618 0.000000 23 C 5.027897 8.836935 0.000000 24 C 7.787423 2.539047 9.789187 0.000000 25 C 2.085868 7.650961 5.590504 7.917905 0.000000 26 C 8.848123 3.031419 11.092074 1.401956 9.051556 27 C 7.923650 3.772245 9.741356 1.401714 7.697030 28 C 9.877356 4.413749 12.193213 2.423510 9.866054 29 C 9.055677 4.954798 10.973650 2.423491 8.635150 30 C 9.976559 5.219105 12.145576 2.801503 9.681287 31 C 11.199331 6.624802 13.414718 4.230702 10.752677 32 H 4.928894 4.214642 4.827466 5.685282 6.023748 33 H 3.209973 3.808732 6.128323 4.610688 3.867729 34 H 2.647308 4.569324 5.117025 6.005617 4.132810 35 H 6.379157 4.855180 5.742082 4.875787 6.502384 36 H 6.126874 5.779575 4.328563 6.383515 6.555508 37 H 6.988789 4.638183 5.938277 5.353282 7.576500 38 H 3.680183 5.649351 5.132896 5.589727 3.148864 39 H 4.686695 7.264698 3.374555 7.403903 4.290617 40 H 4.977106 8.498072 2.161358 9.968094 6.266629 41 H 5.762179 9.422125 2.143135 9.827694 5.533400 42 H 1.081279 6.921042 5.115337 8.175765 3.145668 43 H 7.592579 1.080552 9.807619 2.948251 8.455349 44 H 3.131122 8.473474 6.180139 8.485036 1.081269 45 H 9.019557 2.736431 11.338949 2.163181 9.450093 46 H 7.300105 4.031003 8.831032 2.144392 6.966538 47 H 10.741980 5.077026 13.186275 3.407542 10.790507 48 H 9.367835 5.896309 11.124332 3.407547 8.717626 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807103 6.131720 8.072741 7.510002 8.386002 33 H 5.703835 4.896873 6.796922 6.133207 6.987157 34 H 7.040974 6.451403 8.255444 7.757321 8.577450 35 H 6.207854 4.664889 7.145784 5.849083 6.997469 36 H 7.674456 6.346998 8.729945 7.584146 8.696131 37 H 6.505756 5.547736 7.602090 6.796648 7.734551 38 H 6.919735 5.225770 7.767029 6.298229 7.501592 39 H 8.792634 6.997599 9.675230 8.071263 9.359605 40 H 11.137696 10.219859 12.371591 11.549129 12.566171 41 H 11.208163 9.474950 12.139381 10.552926 11.846572 42 H 9.168381 8.474656 10.279053 9.663560 10.509797 43 H 2.925932 4.318183 4.261151 5.319273 5.301286 44 H 9.617408 8.113507 10.319593 8.928787 10.008085 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302542 3.269918 0.000000 34 H 9.937638 2.607885 1.781051 0.000000 35 H 8.238938 3.058901 4.231630 4.727257 0.000000 36 H 9.973944 2.502292 4.707791 4.531773 1.776983 37 H 9.043403 2.480503 4.849416 4.872997 1.774873 38 H 8.666328 4.031618 2.575994 3.457051 3.462728 39 H 10.507093 4.290947 4.522606 4.588540 3.514716 40 H 13.922614 4.492907 6.144049 4.650474 6.467526 41 H 12.990121 5.778979 6.599613 6.129398 5.550833 42 H 11.779496 4.885471 3.598462 2.547988 6.810823 43 H 6.636512 5.149127 4.649636 5.350332 5.912334 44 H 10.981544 6.956379 4.760065 5.184858 7.099868 45 H 4.581505 6.841118 5.911995 7.062828 6.674331 46 H 4.600254 5.557911 4.405744 5.942713 3.805779 47 H 2.671529 8.953385 7.688241 9.097375 8.165963 48 H 2.673887 8.037978 6.623088 8.282092 6.066566 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969687 4.804740 0.000000 39 H 3.118176 4.670079 2.432360 0.000000 40 H 4.977627 6.169031 6.054520 4.949560 0.000000 41 H 4.493113 6.262721 4.787555 2.503785 4.296846 42 H 6.390126 7.160921 4.508420 5.347934 4.604103 43 H 6.817054 5.601263 6.642712 8.325653 9.336517 44 H 7.238828 8.323601 3.674288 4.678565 7.084033 45 H 7.987598 6.718155 7.449228 9.299765 11.177823 46 H 5.511984 4.933212 4.312674 5.976701 9.459303 47 H 9.717380 8.516743 8.798568 10.733977 13.276870 48 H 7.828205 7.209785 6.383677 8.044723 11.889726 41 42 43 44 45 41 H 0.000000 42 H 6.216104 0.000000 43 H 10.467247 7.585166 0.000000 44 H 5.802059 4.162224 9.279732 0.000000 45 H 11.648115 9.216795 2.267010 10.098653 0.000000 46 H 8.453398 7.915381 4.784089 7.358573 4.293678 47 H 13.191742 11.096657 4.714174 11.250895 2.456485 48 H 10.495458 10.065999 6.340638 8.890978 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757736 0.0628112 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1738318316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1452. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1634 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1452. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2247 2047. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000147 -0.000001000 -0.000000713 2 9 0.000000065 -0.000000847 -0.000000423 3 9 0.000000024 0.000000124 -0.000000244 4 8 -0.000000101 0.000000388 0.000000022 5 7 -0.000000417 -0.000000486 0.000000926 6 7 0.000000256 0.000000221 -0.000000451 7 7 -0.000000091 -0.000000146 0.000000887 8 7 -0.000000278 -0.000000651 0.000001444 9 7 -0.000000049 0.000001141 0.000000259 10 6 0.000000032 -0.000000053 -0.000000018 11 6 -0.000000019 -0.000000039 -0.000000548 12 6 0.000000031 -0.000000290 0.000000326 13 6 -0.000000087 -0.000000043 -0.000000138 14 6 0.000000177 0.000000169 -0.000000945 15 6 0.000000076 -0.000000526 -0.000000319 16 6 -0.000000059 -0.000000493 -0.000000146 17 6 0.000000079 0.000000500 0.000000110 18 6 -0.000000079 -0.000000371 -0.000000360 19 6 0.000000283 -0.000000351 -0.000000180 20 6 -0.000000102 0.000000498 -0.000000048 21 6 0.000000111 -0.000000649 0.000001208 22 6 0.000000177 -0.000000710 -0.000000438 23 6 0.000000020 0.000000089 -0.000000270 24 6 0.000000084 0.000000067 -0.000000209 25 6 -0.000000256 0.000000216 0.000001735 26 6 0.000000115 -0.000000204 -0.000000273 27 6 -0.000000030 0.000000601 -0.000000131 28 6 -0.000000014 0.000000108 -0.000000094 29 6 0.000000021 0.000000811 0.000000110 30 6 0.000000024 0.000000625 -0.000000052 31 6 -0.000000224 0.000000863 0.000000227 32 1 0.000000098 -0.000000439 -0.000000733 33 1 -0.000000019 -0.000000470 0.000000512 34 1 -0.000000053 -0.000000884 0.000000161 35 1 0.000000117 0.000000664 -0.000000750 36 1 0.000000136 0.000000452 -0.000000938 37 1 0.000000159 0.000000222 -0.000001265 38 1 -0.000000086 0.000000480 0.000000567 39 1 -0.000000016 0.000000802 0.000000100 40 1 0.000000073 -0.000000729 -0.000000433 41 1 -0.000000054 0.000000886 -0.000000039 42 1 -0.000000109 -0.000001031 0.000000884 43 1 0.000000101 -0.000001027 -0.000000579 44 1 -0.000000254 0.000000258 0.000001757 45 1 0.000000074 -0.000000578 -0.000000445 46 1 -0.000000026 0.000000682 -0.000000045 47 1 0.000000028 -0.000000061 -0.000000193 48 1 -0.000000088 0.000001209 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001757 RMS 0.000000514 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 0.000000040 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -1.23D-11 DEPred=-2.14D-11 R= 5.74D-01 Trust test= 5.74D-01 RLast= 5.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.46250002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390897D-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 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 -0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 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2.10837 A59 2.25213 -0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 -0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 0.00000 0.00000 2.12710 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 -0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 -0.00000 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-0.00000 0.01473 D103 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D104 -3.12773 0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13048 D112 -0.00704 -0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14036 0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.202404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726728 2.571934 2 9 0 -3.562984 -1.071727 1.753731 3 9 0 -7.004190 -1.083827 -1.411499 4 8 0 -0.860877 0.258428 -1.269408 5 7 0 -2.103443 2.031832 0.710582 6 7 0 1.541894 -1.033030 0.241345 7 7 0 -1.798961 2.729498 -0.403089 8 7 0 -3.482884 3.731120 0.711414 9 7 0 8.620907 0.986221 -1.665589 10 6 0 -1.547674 -0.221130 -0.144938 11 6 0 -0.889168 -1.576766 0.259133 12 6 0 -1.407276 0.798718 1.007977 13 6 0 -3.027266 -0.455958 -0.471874 14 6 0 -0.801483 -2.524473 -0.938166 15 6 0 0.471841 -1.400764 0.874600 16 6 0 -3.961824 -0.867180 0.477994 17 6 0 -3.505987 -0.269879 -1.770082 18 6 0 2.641012 -0.979580 1.066898 19 6 0 -5.299325 -1.084666 0.194707 20 6 0 -4.839763 -0.476108 -2.105836 21 6 0 -3.110412 2.639877 1.357015 22 6 0 2.392178 -1.322876 2.372485 23 6 0 -5.716757 -0.880297 -1.111859 24 6 0 3.933574 -0.568408 0.501219 25 6 0 -2.655852 3.736681 -0.357990 26 6 0 5.117452 -0.612718 1.250853 27 6 0 3.990424 -0.117232 -0.824681 28 6 0 6.322805 -0.213589 0.698914 29 6 0 5.191542 0.283511 -1.386918 30 6 0 6.367421 0.238938 -0.627056 31 6 0 7.609981 0.651017 -1.200507 32 1 0 -1.538712 -2.019644 1.021257 33 1 0 -0.345892 1.022469 1.144163 34 1 0 -1.815370 0.405587 1.939296 35 1 0 -0.137768 -2.106992 -1.696573 36 1 0 -1.789399 -2.680583 -1.379116 37 1 0 -0.406963 -3.493555 -0.621792 38 1 0 -1.036871 1.216799 -1.329812 39 1 0 -2.794841 0.038106 -2.528391 40 1 0 -5.988626 -1.401951 0.967908 41 1 0 -5.200516 -0.328862 -3.117461 42 1 0 -3.527683 2.261436 2.279962 43 1 0 3.074637 -1.355143 3.209624 44 1 0 -2.674815 4.499367 -1.124211 45 1 0 5.104024 -0.969973 2.275519 46 1 0 3.073661 -0.085945 -1.403038 47 1 0 7.234556 -0.252408 1.285442 48 1 0 5.227029 0.633204 -2.413311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429019 0.000000 3 F 8.732539 4.675545 0.000000 4 O 4.610892 4.267325 6.289843 0.000000 5 N 5.067339 3.584759 6.182870 2.934159 0.000000 6 N 2.560374 5.324339 8.704598 3.118261 4.785608 7 N 5.929270 4.713063 6.530906 2.781492 1.348967 8 N 7.147336 4.915300 6.331671 4.781022 2.188708 9 N 9.349953 12.820846 15.763670 9.517923 11.034091 10 C 3.857819 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104541 6.358261 2.388551 3.834090 12 C 3.665468 2.949880 6.381480 2.403528 1.446949 13 C 5.007366 2.370545 4.134372 2.416537 2.905297 14 C 3.915879 4.121003 6.385380 2.803174 5.017308 15 C 1.749067 4.142577 7.824176 3.020898 4.294380 16 C 5.218505 1.352190 3.587912 3.733133 3.451369 17 C 6.245474 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242579 9.959078 4.387963 5.630755 19 C 6.522253 2.333582 2.342320 4.862854 4.493589 20 C 7.387963 4.108671 2.352906 4.131669 4.659337 21 C 5.947334 3.760081 6.057404 4.198786 1.342230 22 C 1.712244 5.992486 10.132493 5.132863 5.850350 23 C 7.481949 3.589845 1.337420 4.990098 4.985762 24 C 3.978311 7.617119 11.115702 5.177407 6.576523 25 C 7.068715 5.329450 6.576870 4.018814 2.086508 26 C 4.705983 8.707097 12.419511 6.546070 7.708881 27 C 4.969022 8.038236 11.052610 4.886105 6.641590 28 C 6.079707 9.978870 13.521092 7.463403 8.720303 29 C 6.287104 9.399046 12.272167 6.053612 7.789283 30 C 6.764803 10.295578 13.459756 7.256810 8.761237 31 C 8.190137 11.684627 14.718294 8.480231 9.995475 32 H 2.772006 2.352178 6.055205 3.300942 4.102425 33 H 3.282726 3.886760 7.436451 2.583466 2.072628 34 H 3.387940 2.295875 6.353741 3.350894 2.058493 35 H 4.374432 4.970762 6.948084 2.510093 5.175726 36 H 4.787453 3.943191 5.453872 3.084149 5.164525 37 H 3.825917 4.633447 7.067802 3.834426 5.931540 38 H 5.200586 4.596394 6.395971 0.976267 2.442347 39 H 6.451724 4.489804 4.497199 2.318145 3.865737 40 H 6.925027 2.571052 2.606559 5.835774 5.191506 41 H 8.343609 5.192482 2.594902 4.753175 5.460646 42 H 5.848577 3.374632 6.074847 4.870516 2.131697 43 H 2.448293 6.801320 11.091038 6.176861 6.673029 44 H 8.005519 6.333125 7.070932 4.614869 3.127565 45 H 4.438825 8.683297 12.657642 7.046668 7.962879 46 H 4.892590 7.414985 10.127137 3.951840 5.979529 47 H 6.782687 10.838702 14.515737 8.504367 9.630495 48 H 7.110080 9.875998 12.391712 6.205769 8.090159 6 7 8 9 10 6 N 0.000000 7 N 5.072793 0.000000 8 N 6.940208 2.254099 0.000000 9 N 7.604354 10.639857 12.636707 0.000000 10 C 3.217736 2.972539 4.483153 10.352299 0.000000 11 C 2.491191 4.450861 5.924996 10.035686 1.560337 12 C 3.555366 2.423311 3.604869 10.380152 1.545644 13 C 4.660356 3.414761 4.374858 11.797659 1.533371 14 C 3.017791 5.374521 7.003104 10.081446 2.547823 15 C 1.296632 4.883451 6.480950 8.863269 2.551359 16 C 5.511299 4.288400 4.629064 12.897874 2.575567 17 C 5.487198 3.711990 4.708115 12.192221 2.545282 18 C 1.375665 5.969211 7.734285 6.862216 4.425933 19 C 6.841573 5.211310 5.172836 14.195848 3.864704 20 C 6.822387 4.735159 5.242021 13.547024 3.840310 21 C 6.031494 2.196794 1.321494 12.226796 3.589342 22 C 2.312736 6.456872 7.925806 7.773997 4.803509 23 C 7.385289 5.374207 5.438720 14.469247 4.330207 24 C 2.450213 6.675022 8.575196 5.392867 5.530117 25 C 6.382039 1.323146 1.351902 11.680759 4.115546 26 C 3.739035 7.857652 9.650166 4.830780 6.820958 27 C 2.823189 6.465183 8.545159 4.833850 5.580624 28 C 4.872162 8.708573 10.569410 3.508802 7.915591 29 C 4.207666 7.471138 9.567376 3.511695 6.871259 30 C 5.065346 8.540658 10.536382 2.591367 7.943099 31 C 6.460390 9.668720 11.670225 1.162168 9.259455 32 H 3.327432 4.964961 6.078412 10.930335 2.143536 33 H 2.933240 2.723848 4.167107 9.396782 2.156988 34 H 4.027888 3.299636 3.917584 11.056591 2.192821 35 H 2.780322 5.274874 7.146451 9.288881 2.819908 36 H 4.054361 5.497426 6.953283 11.040923 2.762343 37 H 3.255339 6.380586 7.964588 10.132143 3.498196 38 H 3.765674 1.930765 4.058496 9.666364 1.931964 39 H 5.256048 3.571033 4.960655 11.487499 2.702495 40 H 7.574479 6.041672 5.717775 15.035861 4.728089 41 H 7.565549 5.319018 5.839006 13.959552 4.710706 42 H 6.380445 3.225883 2.149958 12.836736 3.995461 43 H 3.356149 7.313545 8.666730 7.746664 5.822785 44 H 7.088921 2.102278 2.147719 11.841817 4.951011 45 H 4.102513 8.277212 9.913713 5.632716 7.117898 46 H 2.438704 5.715685 7.875860 5.656007 4.791432 47 H 5.840027 9.661643 11.448211 3.487801 8.898007 48 H 4.837742 7.602629 9.758257 3.493153 7.195276 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074133 0.000000 15 C 1.504035 2.895961 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839255 4.483234 17 C 3.559972 3.641991 1.396117 3.617958 4.908803 18 C 3.670325 4.422041 5.896726 4.272908 2.218035 19 C 4.437994 4.399612 2.449868 4.856647 5.819667 20 C 4.734102 4.806556 2.440365 4.676212 6.160448 21 C 4.890741 2.532265 3.596657 6.104876 5.421443 22 C 3.911260 4.560581 6.181610 4.754336 2.436683 23 C 5.066586 5.087673 2.796963 5.185884 6.520402 24 C 4.932975 5.536291 7.029428 5.321540 3.579921 25 C 5.633359 3.472238 4.210598 6.555710 6.139632 26 C 6.163797 6.680061 8.326392 6.593967 4.726975 27 C 5.207237 5.773453 7.034713 5.363773 4.112838 28 C 7.352837 7.802207 9.426204 7.666531 5.972774 29 C 6.568497 7.038846 8.302586 6.633438 5.497893 30 C 7.532609 7.964458 9.421630 7.689370 6.300909 31 C 8.906689 9.284942 10.719484 8.994737 7.711610 32 H 1.094934 2.821456 2.624948 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138170 2.571655 34 H 2.758717 1.090160 2.832788 4.230012 3.102872 35 H 2.161141 4.167660 3.546125 1.090867 2.735199 36 H 2.170873 4.236717 2.702658 1.093063 3.439532 37 H 2.163939 4.698977 4.014407 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769073 3.739957 39 H 3.742952 3.874244 2.127765 3.615121 4.931724 40 H 5.151446 5.082649 3.426008 5.639116 6.461141 41 H 5.616615 5.716585 3.426120 5.377874 7.018629 42 H 5.077136 2.872911 3.899647 6.379141 5.602048 43 H 4.946339 5.438190 7.182979 5.796188 3.496994 44 H 6.482404 4.455074 5.010490 7.271748 6.979129 45 H 6.352352 6.865272 8.598271 6.900671 4.858527 46 H 4.548557 5.164728 6.182660 4.602094 3.699439 47 H 8.294705 8.709943 10.413193 8.642028 6.871815 48 H 7.030917 7.466364 8.549201 6.963471 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629998 6.807182 0.000000 19 C 1.384363 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714435 4.289743 6.801728 4.473759 4.969039 22 C 6.646059 7.284093 1.372708 7.997417 8.548295 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901083 7.784279 1.469617 9.252399 9.152961 25 C 4.857980 4.332350 7.233961 5.526193 5.056879 26 C 9.115663 9.143702 2.510216 10.480812 10.508670 27 C 8.093060 7.557331 2.478433 9.395452 8.929857 28 C 10.307743 10.134311 3.778591 11.665629 11.512535 29 C 9.412019 8.723535 3.757901 10.697277 10.085680 30 C 10.446910 9.952366 4.270877 11.770309 11.326917 31 C 11.791054 11.168582 5.700055 13.099977 12.533402 32 H 2.737659 3.837111 4.307424 3.962270 4.801890 33 H 4.133946 4.488784 3.596632 5.466075 5.744832 34 H 2.891816 4.132060 4.747537 4.171616 5.127126 35 H 4.570479 3.837354 4.077923 5.591400 4.993599 36 H 3.384777 2.985133 5.339002 4.164547 3.833086 37 H 4.554603 4.616774 4.296731 5.514039 5.563910 38 H 4.020756 2.915576 4.908678 5.078327 4.234399 39 H 3.349589 1.084259 6.596232 3.866306 2.150506 40 H 2.152655 3.865446 8.640535 1.083350 3.409542 41 H 3.840761 2.165719 8.911894 3.398744 1.084071 42 H 3.636455 4.776074 7.073083 4.322430 5.333941 43 H 7.563841 8.323453 2.218187 8.904275 9.574160 44 H 5.746589 4.884026 7.942155 6.309439 5.514158 45 H 9.242903 9.538832 2.743590 10.610024 10.877457 46 H 7.324387 6.592444 2.662020 8.582372 7.954145 47 H 11.242279 11.166727 4.655877 12.608748 12.543524 48 H 9.749144 8.803117 4.626057 10.979843 10.132394 21 22 23 24 25 21 C 0.000000 22 C 6.856609 0.000000 23 C 5.027922 8.836931 0.000000 24 C 7.787376 2.539047 9.789187 0.000000 25 C 2.085868 7.650962 5.590523 7.917864 0.000000 26 C 8.848073 3.031419 11.092073 1.401956 9.051514 27 C 7.923592 3.772246 9.741360 1.401714 7.696976 28 C 9.877294 4.413749 12.193213 2.423510 9.866000 29 C 9.055610 4.954799 10.973654 2.423491 8.635084 30 C 9.976490 5.219105 12.145578 2.801503 9.681222 31 C 11.199255 6.624801 13.414720 4.230702 10.752604 32 H 4.928906 4.214641 4.827458 5.685283 6.023753 33 H 3.209966 3.808733 6.128322 4.610651 3.867729 34 H 2.647307 4.569322 5.117016 6.005589 4.132810 35 H 6.379168 4.855173 5.742106 4.875794 6.502390 36 H 6.126890 5.779574 4.328578 6.383523 6.555511 37 H 6.988799 4.638182 5.938282 5.353307 7.576504 38 H 3.680185 5.649366 5.132898 5.589720 3.148863 39 H 4.686702 7.264711 3.374555 7.403915 4.290620 40 H 4.977137 8.498057 2.161357 9.968082 6.266652 41 H 5.762194 9.422132 2.143135 9.827707 5.533411 42 H 1.081279 6.921027 5.115367 8.175714 3.145668 43 H 7.592574 1.080552 9.807614 2.948251 8.455356 44 H 3.131122 8.473477 6.180158 8.484997 1.081269 45 H 9.019514 2.736430 11.338945 2.163181 9.450061 46 H 7.300051 4.031004 8.831037 2.144392 6.966485 47 H 10.741918 5.077025 13.186273 3.407542 10.790453 48 H 9.367764 5.896310 11.124338 3.407547 8.717553 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807105 6.131721 8.072743 7.510003 8.386004 33 H 5.703801 4.896826 6.796882 6.133157 6.987110 34 H 7.040946 6.451369 8.255412 7.757282 8.577412 35 H 6.207860 4.664902 7.145792 5.849098 6.997481 36 H 7.674464 6.347009 8.729956 7.584158 8.696143 37 H 6.505781 5.547768 7.602119 6.796683 7.734585 38 H 6.919730 5.225753 7.767018 6.298208 7.501574 39 H 8.792647 6.997612 9.675242 8.071276 9.359618 40 H 11.137680 10.219850 12.371576 11.549119 12.566158 41 H 11.208176 9.474967 12.139396 10.552945 11.846589 42 H 9.168325 8.474597 10.278987 9.663492 10.509725 43 H 2.925931 4.318183 4.261150 5.319274 5.301286 44 H 9.617368 8.113453 10.319540 8.928720 10.008019 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302492 3.269919 0.000000 34 H 9.937598 2.607888 1.781051 0.000000 35 H 8.238951 3.058901 4.231622 4.727256 0.000000 36 H 9.973957 2.502294 4.707786 4.531774 1.776984 37 H 9.043438 2.480500 4.849412 4.872996 1.774874 38 H 8.666307 4.031617 2.575999 3.457049 3.462729 39 H 10.507105 4.290944 4.522607 4.588532 3.514741 40 H 13.922601 4.492898 6.144048 4.650468 6.467541 41 H 12.990139 5.778974 6.599614 6.129389 5.550863 42 H 11.779417 4.885488 3.598454 2.547988 6.810838 43 H 6.636511 5.149126 4.649644 5.350334 5.912326 44 H 10.981469 6.956383 4.760065 5.184858 7.099872 45 H 4.581505 6.841120 5.911969 7.062807 6.674333 46 H 4.600254 5.557911 4.405696 5.942678 3.805794 47 H 2.671529 8.953387 7.688204 9.097343 8.165970 48 H 2.673887 8.037979 6.623035 8.282051 6.066583 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969675 4.804739 0.000000 39 H 3.118175 4.670087 2.432358 0.000000 40 H 4.977643 6.169030 6.054523 4.949560 0.000000 41 H 4.493123 6.262731 4.787556 2.503785 4.296846 42 H 6.390152 7.160935 4.508423 5.347945 4.604143 43 H 6.817050 5.601258 6.642730 8.325667 9.336499 44 H 7.238828 8.323604 3.674287 4.678566 7.084057 45 H 7.987605 6.718174 7.449227 9.299777 11.177806 46 H 5.511993 4.933243 4.312653 5.976715 9.459297 47 H 9.717391 8.516771 8.798559 10.733990 13.276853 48 H 7.828218 7.209822 6.383651 8.044736 11.889719 41 42 43 44 45 41 H 0.000000 42 H 6.216123 0.000000 43 H 10.467254 7.585153 0.000000 44 H 5.802069 4.162224 9.279742 0.000000 45 H 11.648125 9.216745 2.267007 10.098623 0.000000 46 H 8.453417 7.915328 4.784090 7.358519 4.293678 47 H 13.191756 11.096589 4.714173 11.250842 2.456485 48 H 10.495479 10.065929 6.340639 8.890902 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757728 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1739326985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1213. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3243 504. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1213. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2544 2080. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000144 -0.000000823 -0.000000721 2 9 0.000000122 -0.000000927 -0.000000127 3 9 0.000000016 0.000000114 -0.000000281 4 8 -0.000000082 0.000000505 0.000000253 5 7 -0.000000054 -0.000000319 0.000000666 6 7 -0.000000349 -0.000000180 -0.000000411 7 7 -0.000000180 0.000000234 0.000001374 8 7 -0.000000228 -0.000000294 0.000001652 9 7 -0.000000144 0.000001115 0.000000288 10 6 -0.000000009 -0.000000035 -0.000000044 11 6 0.000000255 -0.000000197 -0.000000453 12 6 0.000000053 -0.000000578 0.000000421 13 6 0.000000060 0.000000016 -0.000000086 14 6 0.000000115 0.000000430 -0.000000864 15 6 0.000000007 -0.000000257 -0.000000582 16 6 0.000000207 -0.000000303 -0.000000468 17 6 -0.000000052 0.000000446 0.000000010 18 6 0.000000330 -0.000000105 -0.000000341 19 6 -0.000000166 -0.000000439 -0.000000348 20 6 0.000000092 0.000000535 -0.000000073 21 6 -0.000000203 -0.000000827 0.000001085 22 6 -0.000000051 -0.000000908 -0.000000414 23 6 0.000000061 0.000000091 -0.000000187 24 6 0.000000021 0.000000038 -0.000000353 25 6 -0.000000151 -0.000000282 0.000001180 26 6 0.000000114 -0.000000143 -0.000000246 27 6 0.000000041 0.000000531 -0.000000098 28 6 0.000000097 0.000000167 -0.000000384 29 6 0.000000070 0.000000840 0.000000100 30 6 -0.000000042 0.000000594 0.000000079 31 6 -0.000000103 0.000000869 0.000000199 32 1 0.000000168 -0.000000505 -0.000000728 33 1 -0.000000120 -0.000000461 0.000000430 34 1 0.000000018 -0.000000811 0.000000225 35 1 0.000000063 0.000000583 -0.000000764 36 1 0.000000145 0.000000397 -0.000000979 37 1 0.000000198 0.000000201 -0.000001318 38 1 -0.000000064 0.000000383 0.000000459 39 1 -0.000000119 0.000000784 0.000000122 40 1 0.000000094 -0.000000728 -0.000000370 41 1 -0.000000026 0.000000873 0.000000047 42 1 -0.000000125 -0.000001126 0.000000991 43 1 0.000000203 -0.000001055 -0.000000452 44 1 -0.000000322 0.000000294 0.000001825 45 1 0.000000072 -0.000000586 -0.000000352 46 1 -0.000000063 0.000000726 -0.000000041 47 1 -0.000000019 -0.000000083 -0.000000172 48 1 -0.000000096 0.000001202 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001825 RMS 0.000000515 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 0.000000057 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= -2.27D-12 DEPred=-1.20D-11 R= 1.89D-01 Trust test= 1.89D-01 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-4.05320156D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390886D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 -0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94473 0.00000 0.00000 0.00000 0.00000 1.94474 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18966 A39 2.08238 0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 -0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 -0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 3.12694 -0.00000 0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D5 -2.79238 -0.00000 0.00000 -0.00000 -0.00000 -2.79238 D6 -0.71241 0.00000 0.00000 -0.00000 -0.00000 -0.71241 D7 1.41114 -0.00000 0.00000 -0.00000 -0.00000 1.41114 D8 3.10118 -0.00000 0.00000 -0.00001 -0.00001 3.10117 D9 0.00207 -0.00000 0.00000 -0.00000 -0.00000 0.00207 D10 -0.99656 -0.00000 0.00000 -0.00001 -0.00001 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3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.289597D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740243 -1.726672 2.571952 2 9 0 -3.562998 -1.071738 1.753722 3 9 0 -7.004168 -1.083852 -1.411547 4 8 0 -0.860870 0.258459 -1.269380 5 7 0 -2.103474 2.031836 0.710609 6 7 0 1.541902 -1.033021 0.241350 7 7 0 -1.798983 2.729517 -0.403050 8 7 0 -3.482949 3.731097 0.711427 9 7 0 8.620926 0.986142 -1.665631 10 6 0 -1.547674 -0.221113 -0.144921 11 6 0 -0.889162 -1.576747 0.259145 12 6 0 -1.407296 0.798728 1.008003 13 6 0 -3.027261 -0.455951 -0.471874 14 6 0 -0.801471 -2.524449 -0.938157 15 6 0 0.471846 -1.400738 0.874611 16 6 0 -3.961825 -0.867187 0.477981 17 6 0 -3.505970 -0.269869 -1.770086 18 6 0 2.641020 -0.979561 1.066902 19 6 0 -5.299322 -1.084684 0.194678 20 6 0 -4.839740 -0.476108 -2.105855 21 6 0 -3.110470 2.639855 1.357025 22 6 0 2.392185 -1.322833 2.372495 23 6 0 -5.716741 -0.880312 -1.111891 24 6 0 3.933585 -0.568408 0.501214 25 6 0 -2.655896 3.736682 -0.357961 26 6 0 5.117464 -0.612717 1.250845 27 6 0 3.990435 -0.117252 -0.824693 28 6 0 6.322819 -0.213609 0.698898 29 6 0 5.191556 0.283472 -1.386939 30 6 0 6.367436 0.238898 -0.627079 31 6 0 7.609999 0.650956 -1.200540 32 1 0 -1.538702 -2.019632 1.021268 33 1 0 -0.345917 1.022489 1.144199 34 1 0 -1.815394 0.405588 1.939316 35 1 0 -0.137762 -2.106959 -1.696565 36 1 0 -1.789386 -2.680568 -1.379105 37 1 0 -0.406938 -3.493528 -0.621788 38 1 0 -1.036872 1.216829 -1.329780 39 1 0 -2.794819 0.038128 -2.528386 40 1 0 -5.988628 -1.401980 0.967871 41 1 0 -5.200483 -0.328859 -3.117484 42 1 0 -3.527753 2.261397 2.279960 43 1 0 3.074643 -1.355089 3.209634 44 1 0 -2.674858 4.499375 -1.124175 45 1 0 5.104036 -0.969957 2.275517 46 1 0 3.073671 -0.085964 -1.403048 47 1 0 7.234572 -0.252429 1.285424 48 1 0 5.227043 0.633150 -2.413336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429032 0.000000 3 F 8.732548 4.675546 0.000000 4 O 4.610872 4.267325 6.289843 0.000000 5 N 5.067317 3.584754 6.182868 2.934159 0.000000 6 N 2.560373 5.324356 8.704595 3.118259 4.785636 7 N 5.929244 4.713062 6.530911 2.781495 1.348967 8 N 7.147318 4.915283 6.331646 4.781016 2.188708 9 N 9.349954 12.820876 15.763662 9.517930 11.034163 10 C 3.857807 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104544 6.358260 2.388550 3.834090 12 C 3.665448 2.949879 6.381481 2.403527 1.446949 13 C 5.007364 2.370545 4.134373 2.416537 2.905293 14 C 3.915890 4.120996 6.385365 2.803179 5.017307 15 C 1.749067 4.142589 7.824176 3.020888 4.294384 16 C 5.218513 1.352190 3.587912 3.733132 3.451365 17 C 6.245469 3.614341 3.609503 2.743427 3.663152 18 C 2.536987 6.242600 9.959079 4.387954 5.630780 19 C 6.522264 2.333582 2.342320 4.862854 4.493586 20 C 7.387963 4.108671 2.352906 4.131669 4.659335 21 C 5.947318 3.760063 6.057382 4.198780 1.342230 22 C 1.712244 5.992506 10.132499 5.132845 5.850352 23 C 7.481956 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617143 11.115700 5.177403 6.576564 25 C 7.068691 5.329441 6.576858 4.018811 2.086508 26 C 4.705984 8.707124 12.419512 6.546065 7.708921 27 C 4.969022 8.038260 11.052603 4.886110 6.641646 28 C 6.079708 9.978899 13.521091 7.463401 8.720354 29 C 6.287104 9.399072 12.272158 6.053619 7.789348 30 C 6.764804 10.295606 13.459750 7.256813 8.761299 31 C 8.190138 11.684657 14.718287 8.480237 9.995543 32 H 2.772009 2.352183 6.055213 3.300943 4.102422 33 H 3.282699 3.886762 7.436452 2.583463 2.072628 34 H 3.387926 2.295878 6.353746 3.350894 2.058493 35 H 4.374443 4.970755 6.948059 2.510094 5.175725 36 H 4.787462 3.943176 5.453853 3.084163 5.164524 37 H 3.825936 4.633447 7.067793 3.834427 5.931539 38 H 5.200562 4.596393 6.395971 0.976267 2.442348 39 H 6.451715 4.489805 4.497198 2.318146 3.865736 40 H 6.925042 2.571051 2.606560 5.835774 5.191502 41 H 8.343608 5.192482 2.594902 4.753175 5.460645 42 H 5.848567 3.374605 6.074815 4.870507 2.131697 43 H 2.448293 6.801342 11.091048 6.176842 6.673027 44 H 8.005494 6.333118 7.070922 4.614868 3.127565 45 H 4.438826 8.683323 12.657647 7.046659 7.962908 46 H 4.892590 7.415006 10.127127 3.951848 5.979586 47 H 6.782688 10.838731 14.515738 8.504364 9.630544 48 H 7.110080 9.876023 12.391699 6.205781 8.090231 6 7 8 9 10 6 N 0.000000 7 N 5.072816 0.000000 8 N 6.940239 2.254099 0.000000 9 N 7.604353 10.639924 12.636811 0.000000 10 C 3.217745 2.972542 4.483145 10.352317 0.000000 11 C 2.491189 4.450864 5.924990 10.035683 1.560337 12 C 3.555394 2.423311 3.604869 10.380207 1.545644 13 C 4.660359 3.414763 4.374840 11.797668 1.533370 14 C 3.017778 5.374526 7.003093 10.081420 2.547822 15 C 1.296631 4.883451 6.480955 8.863269 2.551358 16 C 5.511307 4.288401 4.629043 12.897889 2.575567 17 C 5.487192 3.711995 4.708096 12.192214 2.545281 18 C 1.375665 5.969225 7.734317 6.862216 4.425937 19 C 6.841578 5.211313 5.172812 14.195858 3.864704 20 C 6.822380 4.735164 5.241997 13.547011 3.840310 21 C 6.031526 2.196793 1.321494 12.226891 3.589333 22 C 2.312736 6.456863 7.925816 7.773998 4.803505 23 C 7.385288 5.374211 5.438695 14.469243 4.330207 24 C 2.450213 6.675054 8.575250 5.392867 5.530127 25 C 6.382065 1.323146 1.351902 11.680848 4.115542 26 C 3.739035 7.857681 9.650223 4.830780 6.820967 27 C 2.823190 6.465234 8.545229 4.833850 5.580640 28 C 4.872162 8.708614 10.569483 3.508802 7.915602 29 C 4.207666 7.471199 9.567461 3.511694 6.871276 30 C 5.065346 8.540713 10.536468 2.591367 7.943114 31 C 6.460390 9.668783 11.670321 1.162167 9.259472 32 H 3.327430 4.964962 6.078403 10.930332 2.143536 33 H 2.933278 2.723844 4.167112 9.396847 2.156988 34 H 4.027917 3.299636 3.917584 11.056648 2.192823 35 H 2.780311 5.274878 7.146440 9.288857 2.819906 36 H 4.054351 5.497436 6.953268 11.040900 2.762346 37 H 3.255315 6.380590 7.964579 10.132097 3.498197 38 H 3.765681 1.930769 4.058493 9.666389 1.931965 39 H 5.256039 3.571039 4.960639 11.487485 2.702495 40 H 7.574486 6.041673 5.717750 15.035875 4.728089 41 H 7.565538 5.319024 5.838983 13.959530 4.710706 42 H 6.380479 3.225883 2.149958 12.836836 3.995449 43 H 3.356149 7.313531 8.666738 7.746666 5.822780 44 H 7.088944 2.102278 2.147719 11.841906 4.951009 45 H 4.102513 8.277228 9.913758 5.632717 7.117903 46 H 2.438705 5.715741 7.875927 5.656006 4.791449 47 H 5.840026 9.661680 11.448284 3.487802 8.898018 48 H 4.837743 7.602700 9.758350 3.493152 7.195295 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074126 0.000000 15 C 1.504035 2.895967 3.866445 2.483986 0.000000 16 C 3.161112 3.095451 1.394543 3.839245 4.483240 17 C 3.559971 3.641992 1.396117 3.617948 4.908799 18 C 3.670325 4.422064 5.896729 4.272901 2.218035 19 C 4.437994 4.399613 2.449868 4.856635 5.819672 20 C 4.734100 4.806557 2.440365 4.676199 6.160444 21 C 4.890735 2.532265 3.596639 6.104864 5.421449 22 C 3.911260 4.560583 6.181611 4.754338 2.436683 23 C 5.066585 5.087675 2.796963 5.185871 6.520402 24 C 4.932974 5.536326 7.029433 5.321525 3.579921 25 C 5.633356 3.472238 4.210589 6.555706 6.139633 26 C 6.163796 6.680094 8.326397 6.593954 4.726975 27 C 5.207235 5.773500 7.034719 5.363752 4.112838 28 C 7.352836 7.802247 9.426210 7.666514 5.972774 29 C 6.568496 7.038898 8.302593 6.633414 5.497893 30 C 7.532607 7.964507 9.421637 7.689348 6.300909 31 C 8.906687 9.284994 10.719492 8.994713 7.711610 32 H 1.094934 2.821453 2.624954 2.153531 2.108754 33 H 2.799011 1.093227 3.462237 4.138176 2.571662 34 H 2.758719 1.090160 2.832791 4.230012 3.102883 35 H 2.161141 4.167664 3.546111 1.090867 2.735200 36 H 2.170873 4.236718 2.702652 1.093063 3.439531 37 H 2.163939 4.698978 4.014404 1.093096 2.718684 38 H 3.217230 2.403591 2.737854 3.769077 3.739951 39 H 3.742951 3.874245 2.127765 3.615116 4.931716 40 H 5.151446 5.082650 3.426008 5.639103 6.461148 41 H 5.616613 5.716586 3.426120 5.377861 7.018623 42 H 5.077126 2.872910 3.899623 6.379123 5.602056 43 H 4.946339 5.438189 7.182979 5.796191 3.496995 44 H 6.482403 4.455074 5.010483 7.271746 6.979129 45 H 6.352351 6.865296 8.598276 6.900663 4.858527 46 H 4.548556 5.164776 6.182665 4.602070 3.699439 47 H 8.294704 8.709982 10.413200 8.642011 6.871815 48 H 7.030915 7.466420 8.549208 6.963444 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630009 6.807176 0.000000 19 C 1.384363 2.782145 7.988796 0.000000 20 C 2.756790 1.390762 8.141353 2.423641 0.000000 21 C 3.714414 4.289725 6.801763 4.473736 4.969018 22 C 6.646070 7.284088 1.372708 7.997429 8.548292 23 C 2.368036 2.386078 8.637659 1.386769 1.385813 24 C 7.901095 7.784272 1.469617 9.252409 9.152953 25 C 4.857969 4.332341 7.233983 5.526181 5.056868 26 C 9.115677 9.143696 2.510216 10.480824 10.508664 27 C 8.093072 7.557324 2.478433 9.395458 8.929846 28 C 10.307758 10.134305 3.778592 11.665641 11.512527 29 C 9.412031 8.723528 3.757901 10.697284 10.085668 30 C 10.446924 9.952359 4.270877 11.770318 11.326906 31 C 11.791069 11.168575 5.700055 13.099986 12.533390 32 H 2.737666 3.837117 4.307425 3.962277 4.801898 33 H 4.133947 4.488783 3.596661 5.466076 5.744832 34 H 2.891820 4.132063 4.747565 4.171621 5.127130 35 H 4.570465 3.837333 4.077917 5.591381 4.993574 36 H 3.384762 2.985129 5.338996 4.164527 3.833075 37 H 4.554600 4.616769 4.296715 5.514033 5.563902 38 H 4.020756 2.915576 4.908676 5.078328 4.234398 39 H 3.349589 1.084259 6.596221 3.866306 2.150505 40 H 2.152655 3.865446 8.640549 1.083350 3.409542 41 H 3.840760 2.165719 8.911883 3.398743 1.084071 42 H 3.636425 4.776050 7.073124 4.322397 5.333913 43 H 7.563853 8.323448 2.218187 8.904290 9.574158 44 H 5.746580 4.884019 7.942173 6.309429 5.514149 45 H 9.242918 9.538827 2.743591 10.610038 10.877453 46 H 7.324397 6.592436 2.662021 8.582376 7.954132 47 H 11.242295 11.166722 4.655877 12.608761 12.543517 48 H 9.749155 8.803109 4.626057 10.979847 10.132379 21 22 23 24 25 21 C 0.000000 22 C 6.856623 0.000000 23 C 5.027899 8.836936 0.000000 24 C 7.787430 2.539048 9.789187 0.000000 25 C 2.085868 7.650961 5.590511 7.917906 0.000000 26 C 8.848130 3.031420 11.092075 1.401956 9.051556 27 C 7.923660 3.772246 9.741356 1.401714 7.697037 28 C 9.877365 4.413750 12.193213 2.423510 9.866057 29 C 9.055690 4.954799 10.973650 2.423491 8.635159 30 C 9.976571 5.219106 12.145576 2.801503 9.681294 31 C 11.199344 6.624802 13.414717 4.230702 10.752686 32 H 4.928895 4.214643 4.827466 5.685282 6.023749 33 H 3.209972 3.808733 6.128323 4.610696 3.867730 34 H 2.647307 4.569333 5.117021 6.005628 4.132810 35 H 6.379158 4.855176 5.742082 4.875781 6.502385 36 H 6.126873 5.779575 4.328561 6.383511 6.555507 37 H 6.988789 4.638183 5.938274 5.353280 7.576500 38 H 3.680181 5.649350 5.132898 5.589727 3.148862 39 H 4.686688 7.264699 3.374555 7.403902 4.290612 40 H 4.977114 8.498074 2.161358 9.968095 6.266640 41 H 5.762174 9.422126 2.143135 9.827693 5.533400 42 H 1.081279 6.921050 5.115335 8.175775 3.145668 43 H 7.592586 1.080552 9.807621 2.948252 8.455351 44 H 3.131122 8.473472 6.180148 8.485036 1.081269 45 H 9.019561 2.736432 11.338949 2.163181 9.450090 46 H 7.300116 4.031004 8.831031 2.144392 6.966547 47 H 10.741989 5.077027 13.186275 3.407542 10.790509 48 H 9.367850 5.896310 11.124331 3.407547 8.717638 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807104 6.131719 8.072742 7.510001 8.386002 33 H 5.703841 4.896886 6.796931 6.133222 6.987170 34 H 7.040984 6.451416 8.255456 7.757334 8.577464 35 H 6.207849 4.664881 7.145777 5.849074 6.997460 36 H 7.674453 6.346991 8.729940 7.584138 8.696124 37 H 6.505755 5.547730 7.602086 6.796640 7.734545 38 H 6.919734 5.225773 7.767029 6.298233 7.501594 39 H 8.792634 6.997599 9.675229 8.071262 9.359604 40 H 11.137697 10.219859 12.371593 11.549130 12.566172 41 H 11.208163 9.474948 12.139380 10.552924 11.846570 42 H 9.168390 8.474668 10.279065 9.663575 10.509812 43 H 2.925933 4.318184 4.261153 5.319275 5.301287 44 H 9.617406 8.113512 10.319594 8.928794 10.008090 45 H 1.085243 3.402722 2.131485 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302556 3.269916 0.000000 34 H 9.937653 2.607884 1.781051 0.000000 35 H 8.238929 3.058901 4.231633 4.727258 0.000000 36 H 9.973935 2.502293 4.707791 4.531771 1.776983 37 H 9.043395 2.480502 4.849417 4.872997 1.774873 38 H 8.666331 4.031618 2.575997 3.457051 3.462730 39 H 10.507091 4.290950 4.522606 4.588536 3.514722 40 H 13.922615 4.492905 6.144049 4.650472 6.467523 41 H 12.990118 5.778981 6.599613 6.129393 5.550837 42 H 11.779513 4.885472 3.598462 2.547987 6.810824 43 H 6.636513 5.149128 4.649638 5.350342 5.912331 44 H 10.981551 6.956381 4.760065 5.184858 7.099869 45 H 4.581505 6.841120 5.911997 7.062837 6.674328 46 H 4.600254 5.557910 4.405759 5.942725 3.805769 47 H 2.671529 8.953386 7.688249 9.097387 8.165957 48 H 2.673887 8.037976 6.623105 8.282106 6.066555 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969687 4.804740 0.000000 39 H 3.118180 4.670083 2.432359 0.000000 40 H 4.977622 6.169024 6.054523 4.949560 0.000000 41 H 4.493114 6.262722 4.787556 2.503784 4.296846 42 H 6.390125 7.160921 4.508418 5.347926 4.604109 43 H 6.817053 5.601262 6.642711 8.325654 9.336520 44 H 7.238828 8.323602 3.674287 4.678561 7.084047 45 H 7.987598 6.718156 7.449225 9.299765 11.177825 46 H 5.511975 4.933204 4.312679 5.976701 9.459303 47 H 9.717376 8.516740 8.798568 10.733976 13.276872 48 H 7.828195 7.209775 6.383683 8.044722 11.889727 41 42 43 44 45 41 H 0.000000 42 H 6.216097 0.000000 43 H 10.467248 7.585176 0.000000 44 H 5.802061 4.162224 9.279732 0.000000 45 H 11.648115 9.216802 2.267010 10.098648 0.000000 46 H 8.453396 7.915393 4.784090 7.358580 4.293678 47 H 13.191741 11.096668 4.714175 11.250894 2.456484 48 H 10.495455 10.066015 6.340640 8.890989 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757734 0.0628111 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735114409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2132 1091. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2844 2647. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000117 -0.000001038 -0.000000612 2 9 0.000000037 -0.000000816 -0.000000564 3 9 0.000000043 0.000000134 -0.000000233 4 8 -0.000000049 0.000000348 0.000000042 5 7 -0.000000193 -0.000000403 0.000000943 6 7 0.000000541 0.000000173 -0.000000404 7 7 -0.000000177 -0.000000173 0.000000777 8 7 -0.000000214 -0.000000672 0.000001357 9 7 0.000000001 0.000001179 0.000000251 10 6 0.000000099 -0.000000060 -0.000000037 11 6 -0.000000063 -0.000000040 -0.000000645 12 6 -0.000000137 -0.000000324 0.000000305 13 6 -0.000000048 -0.000000012 -0.000000086 14 6 0.000000157 0.000000145 -0.000000984 15 6 0.000000173 -0.000000423 -0.000000265 16 6 -0.000000126 -0.000000581 0.000000152 17 6 0.000000015 0.000000494 -0.000000048 18 6 -0.000000229 -0.000000391 -0.000000392 19 6 0.000000332 -0.000000331 -0.000000189 20 6 -0.000000158 0.000000485 -0.000000063 21 6 -0.000000038 -0.000000598 0.000001183 22 6 0.000000298 -0.000000650 -0.000000616 23 6 -0.000000004 0.000000097 -0.000000293 24 6 0.000000055 0.000000018 -0.000000121 25 6 -0.000000252 0.000000226 0.000001888 26 6 0.000000016 -0.000000236 -0.000000294 27 6 -0.000000074 0.000000582 -0.000000075 28 6 -0.000000065 0.000000066 0.000000004 29 6 -0.000000053 0.000000814 0.000000070 30 6 0.000000048 0.000000647 -0.000000059 31 6 -0.000000204 0.000000851 0.000000199 32 1 0.000000081 -0.000000461 -0.000000687 33 1 0.000000021 -0.000000444 0.000000455 34 1 -0.000000032 -0.000000935 0.000000232 35 1 0.000000114 0.000000693 -0.000000745 36 1 0.000000097 0.000000439 -0.000000944 37 1 0.000000167 0.000000219 -0.000001246 38 1 -0.000000104 0.000000512 0.000000599 39 1 0.000000026 0.000000803 0.000000069 40 1 0.000000081 -0.000000718 -0.000000436 41 1 -0.000000044 0.000000891 -0.000000043 42 1 -0.000000100 -0.000001034 0.000000941 43 1 0.000000045 -0.000001017 -0.000000610 44 1 -0.000000251 0.000000231 0.000001762 45 1 0.000000078 -0.000000554 -0.000000492 46 1 0.000000006 0.000000687 -0.000000035 47 1 0.000000054 -0.000000054 -0.000000178 48 1 -0.000000086 0.000001231 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001888 RMS 0.000000519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000065 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 4.41D-11 DEPred=-1.29D-11 R=-3.42D+00 Trust test=-3.42D+00 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-5.73237174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390896D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 -0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -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 0.000187 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.944230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740237 -1.726739 2.571931 2 9 0 -3.562981 -1.071725 1.753733 3 9 0 -7.004194 -1.083820 -1.411489 4 8 0 -0.860878 0.258420 -1.269414 5 7 0 -2.103435 2.031830 0.710576 6 7 0 1.541892 -1.033034 0.241344 7 7 0 -1.798955 2.729493 -0.403099 8 7 0 -3.482867 3.731127 0.711412 9 7 0 8.620901 0.986241 -1.665580 10 6 0 -1.547673 -0.221134 -0.144942 11 6 0 -0.889170 -1.576771 0.259130 12 6 0 -1.407271 0.798715 1.007971 13 6 0 -3.027267 -0.455960 -0.471874 14 6 0 -0.801486 -2.524479 -0.938167 15 6 0 0.471839 -1.400771 0.874597 16 6 0 -3.961823 -0.867179 0.477997 17 6 0 -3.505991 -0.269882 -1.770081 18 6 0 2.641010 -0.979585 1.066897 19 6 0 -5.299326 -1.084662 0.194713 20 6 0 -4.839768 -0.476108 -2.105831 21 6 0 -3.110397 2.639883 1.357013 22 6 0 2.392177 -1.322885 2.372483 23 6 0 -5.716760 -0.880294 -1.111852 24 6 0 3.933572 -0.568408 0.501219 25 6 0 -2.655840 3.736681 -0.357996 26 6 0 5.117449 -0.612717 1.250854 27 6 0 3.990421 -0.117228 -0.824679 28 6 0 6.322801 -0.213584 0.698918 29 6 0 5.191538 0.283520 -1.386914 30 6 0 6.367416 0.238948 -0.627051 31 6 0 7.609976 0.651032 -1.200500 32 1 0 -1.538714 -2.019648 1.021255 33 1 0 -0.345887 1.022463 1.144156 34 1 0 -1.815366 0.405586 1.939291 35 1 0 -0.137769 -2.107001 -1.696575 36 1 0 -1.789402 -2.680587 -1.379119 37 1 0 -0.406969 -3.493562 -0.621793 38 1 0 -1.036870 1.216792 -1.329819 39 1 0 -2.794846 0.038101 -2.528392 40 1 0 -5.988626 -1.401944 0.967916 41 1 0 -5.200523 -0.328862 -3.117456 42 1 0 -3.527666 2.261447 2.279962 43 1 0 3.074635 -1.355154 3.209622 44 1 0 -2.674802 4.499365 -1.124219 45 1 0 5.104021 -0.969976 2.275519 46 1 0 3.073658 -0.085941 -1.403036 47 1 0 7.234552 -0.252402 1.285446 48 1 0 5.227024 0.633217 -2.413305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429016 0.000000 3 F 8.732537 4.675545 0.000000 4 O 4.610896 4.267325 6.289843 0.000000 5 N 5.067342 3.584761 6.182870 2.934160 0.000000 6 N 2.560373 5.324336 8.704599 3.118261 4.785601 7 N 5.929275 4.713064 6.530906 2.781491 1.348967 8 N 7.147338 4.915307 6.331680 4.781024 2.188708 9 N 9.349953 12.820839 15.763671 9.517920 11.034072 10 C 3.857821 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358262 2.388551 3.834090 12 C 3.665472 2.949880 6.381479 2.403529 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905298 14 C 3.915877 4.121004 6.385383 2.803173 5.017308 15 C 1.749067 4.142575 7.824176 3.020900 4.294379 16 C 5.218503 1.352190 3.587912 3.733133 3.451370 17 C 6.245474 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242574 9.959077 4.387964 5.630749 19 C 6.522250 2.333582 2.342320 4.862854 4.493591 20 C 7.387963 4.108672 2.352906 4.131669 4.659337 21 C 5.947335 3.760087 6.057411 4.198788 1.342230 22 C 1.712244 5.992482 10.132491 5.132866 5.850348 23 C 7.481948 3.589845 1.337420 4.990098 4.985763 24 C 3.978311 7.617114 11.115702 5.177407 6.576512 25 C 7.068718 5.329454 6.576874 4.018814 2.086508 26 C 4.705982 8.707091 12.419511 6.546070 7.708871 27 C 4.969022 8.038231 11.052611 4.886103 6.641576 28 C 6.079707 9.978864 13.521092 7.463402 8.720290 29 C 6.287104 9.399040 12.272169 6.053609 7.789267 30 C 6.764803 10.295571 13.459756 7.256808 8.761221 31 C 8.190137 11.684620 14.718295 8.480228 9.995457 32 H 2.772005 2.352177 6.055203 3.300942 4.102426 33 H 3.282730 3.886760 7.436451 2.583467 2.072628 34 H 3.387942 2.295874 6.353738 3.350894 2.058493 35 H 4.374430 4.970764 6.948091 2.510093 5.175726 36 H 4.787452 3.943194 5.453876 3.084145 5.164525 37 H 3.825914 4.633447 7.067804 3.834426 5.931540 38 H 5.200590 4.596394 6.395971 0.976268 2.442347 39 H 6.451726 4.489805 4.497199 2.318145 3.865737 40 H 6.925024 2.571052 2.606559 5.835774 5.191507 41 H 8.343610 5.192482 2.594902 4.753175 5.460646 42 H 5.848578 3.374641 6.074856 4.870518 2.131697 43 H 2.448293 6.801315 11.091036 6.176864 6.673027 44 H 8.005523 6.333129 7.070935 4.614869 3.127565 45 H 4.438824 8.683291 12.657641 7.046669 7.962871 46 H 4.892590 7.414980 10.127139 3.951837 5.979515 47 H 6.782686 10.838695 14.515737 8.504366 9.630482 48 H 7.110079 9.875993 12.391714 6.205765 8.090141 6 7 8 9 10 6 N 0.000000 7 N 5.072788 0.000000 8 N 6.940201 2.254099 0.000000 9 N 7.604353 10.639839 12.636680 0.000000 10 C 3.217734 2.972539 4.483155 10.352294 0.000000 11 C 2.491191 4.450861 5.924998 10.035686 1.560337 12 C 3.555360 2.423311 3.604869 10.380138 1.545644 13 C 4.660356 3.414760 4.374863 11.797656 1.533371 14 C 3.017794 5.374520 7.003108 10.081451 2.547823 15 C 1.296632 4.883451 6.480949 8.863269 2.551359 16 C 5.511297 4.288400 4.629071 12.897869 2.575567 17 C 5.487199 3.711989 4.708122 12.192221 2.545282 18 C 1.375665 5.969206 7.734276 6.862215 4.425931 19 C 6.841572 5.211310 5.172844 14.195845 3.864704 20 C 6.822389 4.735158 5.242029 13.547025 3.840311 21 C 6.031487 2.196794 1.321494 12.226771 3.589344 22 C 2.312736 6.456872 7.925801 7.773996 4.803509 23 C 7.385290 5.374206 5.438729 14.469246 4.330207 24 C 2.450213 6.675013 8.575181 5.392866 5.530115 25 C 6.382033 1.323146 1.351902 11.680735 4.115547 26 C 3.739035 7.857644 9.650151 4.830779 6.820956 27 C 2.823189 6.465169 8.545141 4.833850 5.580620 28 C 4.872162 8.708562 10.569390 3.508802 7.915587 29 C 4.207666 7.471122 9.567354 3.511694 6.871255 30 C 5.065346 8.540643 10.536359 2.591367 7.943094 31 C 6.460389 9.668703 11.670199 1.162168 9.259450 32 H 3.327432 4.964961 6.078416 10.930335 2.143536 33 H 2.933232 2.723849 4.167106 9.396766 2.156988 34 H 4.027882 3.299636 3.917584 11.056578 2.192821 35 H 2.780323 5.274873 7.146454 9.288886 2.819909 36 H 4.054363 5.497424 6.953288 11.040928 2.762342 37 H 3.255344 6.380585 7.964591 10.132155 3.498196 38 H 3.765672 1.930763 4.058497 9.666355 1.931964 39 H 5.256051 3.571031 4.960660 11.487501 2.702495 40 H 7.574478 6.041672 5.717783 15.035858 4.728089 41 H 7.565551 5.319016 5.839014 13.959556 4.710707 42 H 6.380438 3.225884 2.149958 12.836710 3.995465 43 H 3.356148 7.313546 8.666725 7.746663 5.822786 44 H 7.088915 2.102278 2.147719 11.841791 4.951012 45 H 4.102512 8.277206 9.913700 5.632716 7.117896 46 H 2.438704 5.715671 7.875843 5.656007 4.791428 47 H 5.840026 9.661632 11.448191 3.487801 8.898004 48 H 4.837742 7.602610 9.758233 3.493153 7.195270 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074135 0.000000 15 C 1.504035 2.895960 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839257 4.483233 17 C 3.559973 3.641991 1.396117 3.617960 4.908805 18 C 3.670325 4.422036 5.896725 4.272910 2.218035 19 C 4.437994 4.399612 2.449868 4.856650 5.819666 20 C 4.734102 4.806555 2.440365 4.676215 6.160449 21 C 4.890743 2.532265 3.596662 6.104880 5.421441 22 C 3.911260 4.560579 6.181610 4.754336 2.436683 23 C 5.066586 5.087673 2.796963 5.185888 6.520402 24 C 4.932975 5.536283 7.029426 5.321543 3.579920 25 C 5.633360 3.472238 4.210601 6.555712 6.139632 26 C 6.163797 6.680053 8.326390 6.593970 4.726975 27 C 5.207237 5.773442 7.034711 5.363778 4.112838 28 C 7.352837 7.802197 9.426201 7.666535 5.972774 29 C 6.568497 7.038834 8.302584 6.633444 5.497893 30 C 7.532609 7.964446 9.421627 7.689375 6.300909 31 C 8.906689 9.284929 10.719481 8.994742 7.711610 32 H 1.094934 2.821457 2.624946 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138169 2.571653 34 H 2.758717 1.090160 2.832787 4.230012 3.102871 35 H 2.161141 4.167660 3.546129 1.090867 2.735198 36 H 2.170873 4.236716 2.702659 1.093063 3.439532 37 H 2.163939 4.698977 4.014407 1.093096 2.718687 38 H 3.217230 2.403590 2.737855 3.769072 3.739958 39 H 3.742952 3.874244 2.127765 3.615123 4.931726 40 H 5.151446 5.082649 3.426008 5.639119 6.461139 41 H 5.616616 5.716585 3.426120 5.377877 7.018630 42 H 5.077139 2.872911 3.899654 6.379146 5.602047 43 H 4.946339 5.438189 7.182978 5.796188 3.496994 44 H 6.482405 4.455074 5.010492 7.271748 6.979128 45 H 6.352352 6.865266 8.598270 6.900673 4.858527 46 H 4.548557 5.164716 6.182658 4.602099 3.699439 47 H 8.294706 8.709934 10.413191 8.642031 6.871814 48 H 7.030917 7.466351 8.549198 6.963477 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629996 6.807183 0.000000 19 C 1.384363 2.782145 7.988784 0.000000 20 C 2.756790 1.390762 8.141359 2.423641 0.000000 21 C 3.714442 4.289748 6.801720 4.473766 4.969046 22 C 6.646056 7.284094 1.372708 7.997414 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901080 7.784280 1.469617 9.252397 9.152962 25 C 4.857984 4.332353 7.233954 5.526197 5.056883 26 C 9.115659 9.143703 2.510216 10.480809 10.508671 27 C 8.093057 7.557332 2.478433 9.395450 8.929859 28 C 10.307739 10.134311 3.778591 11.665626 11.512536 29 C 9.412015 8.723536 3.757901 10.697275 10.085682 30 C 10.446906 9.952366 4.270877 11.770306 11.326918 31 C 11.791050 11.168582 5.700055 13.099974 12.533403 32 H 2.737658 3.837110 4.307424 3.962268 4.801889 33 H 4.133946 4.488785 3.596625 5.466074 5.744832 34 H 2.891814 4.132058 4.747531 4.171614 5.127124 35 H 4.570482 3.837359 4.077923 5.591405 4.993605 36 H 3.384781 2.985134 5.339003 4.164551 3.833089 37 H 4.554604 4.616775 4.296735 5.514040 5.563911 38 H 4.020757 2.915577 4.908677 5.078328 4.234400 39 H 3.349589 1.084259 6.596235 3.866306 2.150506 40 H 2.152655 3.865446 8.640533 1.083350 3.409542 41 H 3.840761 2.165719 8.911896 3.398744 1.084071 42 H 3.636464 4.776080 7.073073 4.322440 5.333948 43 H 7.563838 8.323454 2.218187 8.904272 9.574160 44 H 5.746592 4.884028 7.942149 6.309442 5.514161 45 H 9.242900 9.538832 2.743590 10.610021 10.877458 46 H 7.324385 6.592445 2.662020 8.582371 7.954147 47 H 11.242275 11.166728 4.655877 12.608745 12.543525 48 H 9.749140 8.803117 4.626057 10.979841 10.132396 21 22 23 24 25 21 C 0.000000 22 C 6.856605 0.000000 23 C 5.027929 8.836930 0.000000 24 C 7.787362 2.539047 9.789187 0.000000 25 C 2.085868 7.650961 5.590527 7.917852 0.000000 26 C 8.848058 3.031419 11.092072 1.401956 9.051502 27 C 7.923576 3.772246 9.741360 1.401714 7.696959 28 C 9.877276 4.413749 12.193212 2.423510 9.865984 29 C 9.055590 4.954798 10.973655 2.423491 8.635064 30 C 9.976469 5.219105 12.145578 2.801503 9.681202 31 C 11.199232 6.624801 13.414720 4.230701 10.752581 32 H 4.928909 4.214641 4.827457 5.685283 6.023755 33 H 3.209964 3.808732 6.128322 4.610640 3.867729 34 H 2.647307 4.569320 5.117014 6.005581 4.132810 35 H 6.379171 4.855172 5.742112 4.875796 6.502391 36 H 6.126895 5.779574 4.328582 6.383526 6.555512 37 H 6.988801 4.638183 5.938284 5.353315 7.576505 38 H 3.680185 5.649368 5.132899 5.589716 3.148864 39 H 4.686706 7.264713 3.374555 7.403918 4.290622 40 H 4.977145 8.498054 2.161357 9.968079 6.266656 41 H 5.762200 9.422134 2.143135 9.827710 5.533414 42 H 1.081279 6.921021 5.115376 8.175700 3.145668 43 H 7.592569 1.080552 9.807612 2.948251 8.455355 44 H 3.131122 8.473476 6.180161 8.484986 1.081269 45 H 9.019501 2.736430 11.338944 2.163181 9.450051 46 H 7.300035 4.031004 8.831038 2.144392 6.966469 47 H 10.741899 5.077025 13.186272 3.407542 10.790437 48 H 9.367742 5.896309 11.124339 3.407547 8.717530 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807105 6.131721 8.072743 7.510004 8.386004 33 H 5.703792 4.896813 6.796870 6.133142 6.987096 34 H 7.040938 6.451358 8.255402 7.757271 8.577401 35 H 6.207861 4.664906 7.145794 5.849102 6.997485 36 H 7.674467 6.347012 8.729959 7.584163 8.696147 37 H 6.505787 5.547777 7.602127 6.796694 7.734595 38 H 6.919727 5.225746 7.767013 6.298200 7.501568 39 H 8.792649 6.997614 9.675244 8.071278 9.359620 40 H 11.137677 10.219847 12.371572 11.549117 12.566154 41 H 11.208178 9.474970 12.139398 10.552949 11.846592 42 H 9.168309 8.474580 10.278967 9.663472 10.509704 43 H 2.925931 4.318183 4.261150 5.319273 5.301285 44 H 9.617356 8.113437 10.319524 8.928699 10.007999 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302477 3.269920 0.000000 34 H 9.937585 2.607889 1.781051 0.000000 35 H 8.238956 3.058901 4.231620 4.727255 0.000000 36 H 9.973961 2.502295 4.707784 4.531775 1.776984 37 H 9.043449 2.480499 4.849411 4.872996 1.774874 38 H 8.666300 4.031617 2.576000 3.457049 3.462729 39 H 10.507107 4.290943 4.522608 4.588531 3.514746 40 H 13.922598 4.492897 6.144047 4.650466 6.467546 41 H 12.990142 5.778973 6.599614 6.129387 5.550870 42 H 11.779393 4.885493 3.598451 2.547989 6.810843 43 H 6.636510 5.149125 4.649643 5.350332 5.912324 44 H 10.981446 6.956384 4.760066 5.184858 7.099874 45 H 4.581505 6.841120 5.911962 7.062800 6.674333 46 H 4.600254 5.557912 4.405682 5.942668 3.805800 47 H 2.671529 8.953388 7.688192 9.097334 8.165972 48 H 2.673887 8.037979 6.623020 8.282039 6.066589 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969672 4.804739 0.000000 39 H 3.118174 4.670088 2.432359 0.000000 40 H 4.977648 6.169030 6.054524 4.949560 0.000000 41 H 4.493125 6.262733 4.787557 2.503786 4.296846 42 H 6.390159 7.160940 4.508424 5.347950 4.604153 43 H 6.817051 5.601259 6.642732 8.325669 9.336495 44 H 7.238827 8.323605 3.674287 4.678568 7.084061 45 H 7.987607 6.718179 7.449226 9.299779 11.177802 46 H 5.511997 4.933253 4.312645 5.976717 9.459295 47 H 9.717394 8.516779 8.798555 10.733991 13.276849 48 H 7.828223 7.209834 6.383641 8.044738 11.889716 41 42 43 44 45 41 H 0.000000 42 H 6.216130 0.000000 43 H 10.467255 7.585146 0.000000 44 H 5.802072 4.162224 9.279741 0.000000 45 H 11.648126 9.216731 2.267006 10.098614 0.000000 46 H 8.453420 7.915313 4.784090 7.358503 4.293677 47 H 13.191758 11.096568 4.714172 11.250826 2.456485 48 H 10.495483 10.065907 6.340639 8.890878 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757726 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740646252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2648. Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 3450 3154. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2648. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3495 3070. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000179 -0.000000862 -0.000000516 2 9 0.000000142 -0.000000943 -0.000000057 3 9 0.000000053 0.000000125 -0.000000284 4 8 -0.000000029 0.000000486 0.000000247 5 7 -0.000000079 -0.000000444 0.000000803 6 7 -0.000000199 -0.000000108 -0.000000365 7 7 -0.000000099 0.000000254 0.000001419 8 7 -0.000000142 -0.000000336 0.000001723 9 7 -0.000000133 0.000001104 0.000000274 10 6 -0.000000092 0.000000013 -0.000000020 11 6 0.000000180 -0.000000295 -0.000000554 12 6 0.000000034 -0.000000600 0.000000416 13 6 0.000000089 -0.000000010 0.000000002 14 6 0.000000097 0.000000490 -0.000000845 15 6 0.000000009 -0.000000197 -0.000000731 16 6 0.000000170 -0.000000259 -0.000000638 17 6 -0.000000052 0.000000445 0.000000020 18 6 0.000000278 -0.000000147 -0.000000366 19 6 -0.000000192 -0.000000430 -0.000000437 20 6 0.000000107 0.000000540 -0.000000067 21 6 -0.000000274 -0.000000736 0.000000968 22 6 -0.000000033 -0.000000850 -0.000000503 23 6 0.000000048 0.000000050 -0.000000033 24 6 -0.000000008 0.000000046 -0.000000336 25 6 -0.000000300 -0.000000251 0.000001121 26 6 -0.000000010 -0.000000141 -0.000000278 27 6 0.000000015 0.000000468 0.000000024 28 6 0.000000103 0.000000124 -0.000000244 29 6 -0.000000101 0.000000843 0.000000022 30 6 -0.000000081 0.000000581 0.000000118 31 6 0.000000089 0.000000944 0.000000122 32 1 0.000000153 -0.000000531 -0.000000682 33 1 -0.000000077 -0.000000488 0.000000413 34 1 0.000000035 -0.000000773 0.000000216 35 1 0.000000073 0.000000583 -0.000000776 36 1 0.000000150 0.000000401 -0.000000964 37 1 0.000000216 0.000000184 -0.000001309 38 1 -0.000000090 0.000000402 0.000000439 39 1 -0.000000106 0.000000800 0.000000105 40 1 0.000000114 -0.000000721 -0.000000378 41 1 -0.000000028 0.000000874 0.000000022 42 1 -0.000000077 -0.000001126 0.000000947 43 1 0.000000155 -0.000001084 -0.000000484 44 1 -0.000000314 0.000000302 0.000001826 45 1 0.000000107 -0.000000586 -0.000000365 46 1 -0.000000031 0.000000731 -0.000000050 47 1 0.000000020 -0.000000086 -0.000000170 48 1 -0.000000071 0.000001216 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001826 RMS 0.000000516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000054 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -3.18D-11 DEPred=-1.94D-11 R= 1.64D+00 Trust test= 1.64D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-4.84739961D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 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-0.00000 -0.00000 -3.13561 D102 0.01473 -0.00000 0.00000 -0.00000 -0.00000 0.01473 D103 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13048 D112 -0.00704 -0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00106 0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.635826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726678 2.571949 2 9 0 -3.562994 -1.071737 1.753723 3 9 0 -7.004173 -1.083849 -1.411537 4 8 0 -0.860872 0.258456 -1.269385 5 7 0 -2.103470 2.031835 0.710605 6 7 0 1.541901 -1.033021 0.241349 7 7 0 -1.798981 2.729515 -0.403055 8 7 0 -3.482942 3.731100 0.711427 9 7 0 8.620926 0.986148 -1.665624 10 6 0 -1.547675 -0.221115 -0.144925 11 6 0 -0.889162 -1.576749 0.259141 12 6 0 -1.407293 0.798727 1.007998 13 6 0 -3.027262 -0.455951 -0.471874 14 6 0 -0.801471 -2.524450 -0.938161 15 6 0 0.471846 -1.400741 0.874608 16 6 0 -3.961825 -0.867187 0.477984 17 6 0 -3.505974 -0.269870 -1.770085 18 6 0 2.641019 -0.979562 1.066901 19 6 0 -5.299322 -1.084682 0.194684 20 6 0 -4.839745 -0.476108 -2.105851 21 6 0 -3.110462 2.639857 1.357025 22 6 0 2.392183 -1.322837 2.372493 23 6 0 -5.716744 -0.880310 -1.111884 24 6 0 3.933584 -0.568407 0.501215 25 6 0 -2.655892 3.736682 -0.357964 26 6 0 5.117462 -0.612714 1.250848 27 6 0 3.990436 -0.117252 -0.824692 28 6 0 6.322817 -0.213604 0.698902 29 6 0 5.191556 0.283473 -1.386936 30 6 0 6.367435 0.238902 -0.627075 31 6 0 7.609999 0.650961 -1.200534 32 1 0 -1.538703 -2.019634 1.021264 33 1 0 -0.345913 1.022487 1.144192 34 1 0 -1.815390 0.405587 1.939313 35 1 0 -0.137762 -2.106961 -1.696569 36 1 0 -1.789386 -2.680568 -1.379110 37 1 0 -0.406940 -3.493530 -0.621793 38 1 0 -1.036874 1.216826 -1.329786 39 1 0 -2.794824 0.038126 -2.528387 40 1 0 -5.988627 -1.401977 0.967878 41 1 0 -5.200490 -0.328859 -3.117479 42 1 0 -3.527742 2.261401 2.279961 43 1 0 3.074641 -1.355095 3.209633 44 1 0 -2.674856 4.499374 -1.124178 45 1 0 5.104032 -0.969953 2.275520 46 1 0 3.073672 -0.085966 -1.403049 47 1 0 7.234569 -0.252422 1.285430 48 1 0 5.227044 0.633150 -2.413334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429027 0.000000 3 F 8.732545 4.675546 0.000000 4 O 4.610875 4.267325 6.289843 0.000000 5 N 5.067318 3.584754 6.182868 2.934159 0.000000 6 N 2.560374 5.324353 8.704596 3.118261 4.785632 7 N 5.929246 4.713062 6.530911 2.781494 1.348967 8 N 7.147317 4.915285 6.331649 4.781017 2.188708 9 N 9.349954 12.820872 15.763666 9.517933 11.034156 10 C 3.857808 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104544 6.358260 2.388550 3.834090 12 C 3.665449 2.949879 6.381481 2.403528 1.446949 13 C 5.007363 2.370545 4.134373 2.416537 2.905293 14 C 3.915889 4.120998 6.385368 2.803177 5.017307 15 C 1.749068 4.142586 7.824176 3.020890 4.294383 16 C 5.218509 1.352190 3.587912 3.733132 3.451365 17 C 6.245469 3.614341 3.609503 2.743427 3.663152 18 C 2.536987 6.242596 9.959079 4.387957 5.630776 19 C 6.522260 2.333582 2.342320 4.862855 4.493587 20 C 7.387962 4.108671 2.352906 4.131669 4.659335 21 C 5.947317 3.760065 6.057384 4.198781 1.342230 22 C 1.712244 5.992501 10.132497 5.132849 5.850350 23 C 7.481953 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617138 11.115701 5.177406 6.576558 25 C 7.068692 5.329442 6.576859 4.018811 2.086508 26 C 4.705983 8.707118 12.419512 6.546067 7.708914 27 C 4.969022 8.038257 11.052606 4.886113 6.641641 28 C 6.079708 9.978893 13.521092 7.463403 8.720347 29 C 6.287104 9.399069 12.272163 6.053622 7.789343 30 C 6.764804 10.295601 13.459753 7.256816 8.761292 31 C 8.190138 11.684652 14.718291 8.480239 9.995536 32 H 2.772009 2.352183 6.055211 3.300943 4.102423 33 H 3.282701 3.886761 7.436452 2.583463 2.072628 34 H 3.387924 2.295877 6.353746 3.350894 2.058493 35 H 4.374443 4.970757 6.948064 2.510094 5.175725 36 H 4.787462 3.943180 5.453857 3.084160 5.164524 37 H 3.825935 4.633448 7.067796 3.834427 5.931539 38 H 5.200566 4.596394 6.395971 0.976267 2.442348 39 H 6.451716 4.489805 4.497198 2.318146 3.865737 40 H 6.925037 2.571051 2.606560 5.835774 5.191502 41 H 8.343607 5.192482 2.594902 4.753175 5.460645 42 H 5.848565 3.374608 6.074819 4.870508 2.131696 43 H 2.448292 6.801336 11.091045 6.176845 6.673025 44 H 8.005496 6.333118 7.070922 4.614868 3.127565 45 H 4.438826 8.683316 12.657646 7.046661 7.962900 46 H 4.892590 7.415004 10.127131 3.951851 5.979583 47 H 6.782687 10.838724 14.515738 8.504366 9.630536 48 H 7.110080 9.876021 12.391705 6.205783 8.090226 6 7 8 9 10 6 N 0.000000 7 N 5.072813 0.000000 8 N 6.940235 2.254099 0.000000 9 N 7.604353 10.639920 12.636801 0.000000 10 C 3.217744 2.972542 4.483146 10.352316 0.000000 11 C 2.491189 4.450864 5.924991 10.035684 1.560337 12 C 3.555390 2.423311 3.604869 10.380201 1.545644 13 C 4.660360 3.414763 4.374842 11.797669 1.533370 14 C 3.017780 5.374525 7.003094 10.081422 2.547822 15 C 1.296631 4.883451 6.480953 8.863269 2.551358 16 C 5.511306 4.288401 4.629045 12.897889 2.575567 17 C 5.487195 3.711994 4.708098 12.192219 2.545281 18 C 1.375665 5.969223 7.734312 6.862216 4.425937 19 C 6.841577 5.211312 5.172815 14.195858 3.864704 20 C 6.822383 4.735164 5.242000 13.547017 3.840310 21 C 6.031522 2.196793 1.321494 12.226882 3.589334 22 C 2.312736 6.456864 7.925813 7.773998 4.803505 23 C 7.385289 5.374211 5.438698 14.469246 4.330207 24 C 2.450213 6.675050 8.575243 5.392867 5.530126 25 C 6.382062 1.323146 1.351902 11.680841 4.115542 26 C 3.739035 7.857676 9.650214 4.830780 6.820966 27 C 2.823189 6.465231 8.545223 4.833850 5.580639 28 C 4.872162 8.708609 10.569472 3.508803 7.915601 29 C 4.207666 7.471195 9.567454 3.511695 6.871276 30 C 5.065346 8.540709 10.536459 2.591367 7.943113 31 C 6.460390 9.668778 11.670312 1.162168 9.259471 32 H 3.327430 4.964962 6.078405 10.930332 2.143537 33 H 2.933271 2.723844 4.167111 9.396840 2.156988 34 H 4.027912 3.299636 3.917584 11.056641 2.192823 35 H 2.780312 5.274877 7.146441 9.288859 2.819906 36 H 4.054353 5.497434 6.953270 11.040902 2.762345 37 H 3.255318 6.380589 7.964580 10.132101 3.498197 38 H 3.765681 1.930768 4.058494 9.666390 1.931965 39 H 5.256042 3.571038 4.960641 11.487492 2.702495 40 H 7.574485 6.041673 5.717753 15.035875 4.728089 41 H 7.565541 5.319023 5.838986 13.959537 4.710706 42 H 6.380474 3.225883 2.149958 12.836824 3.995451 43 H 3.356148 7.313532 8.666735 7.746666 5.822780 44 H 7.088942 2.102278 2.147719 11.841901 4.951009 45 H 4.102513 8.277224 9.913748 5.632717 7.117901 46 H 2.438704 5.715739 7.875924 5.656006 4.791449 47 H 5.840026 9.661675 11.448273 3.487802 8.898016 48 H 4.837742 7.602697 9.758344 3.493152 7.195295 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074127 0.000000 15 C 1.504035 2.895965 3.866445 2.483986 0.000000 16 C 3.161112 3.095451 1.394543 3.839248 4.483238 17 C 3.559971 3.641992 1.396117 3.617950 4.908800 18 C 3.670325 4.422060 5.896729 4.272902 2.218035 19 C 4.437994 4.399613 2.449868 4.856638 5.819671 20 C 4.734100 4.806556 2.440365 4.676202 6.160444 21 C 4.890735 2.532265 3.596641 6.104866 5.421447 22 C 3.911260 4.560581 6.181610 4.754338 2.436683 23 C 5.066585 5.087674 2.796963 5.185874 6.520402 24 C 4.932974 5.536321 7.029433 5.321527 3.579920 25 C 5.633356 3.472238 4.210590 6.555706 6.139633 26 C 6.163796 6.680087 8.326396 6.593956 4.726975 27 C 5.207235 5.773495 7.034720 5.363753 4.112838 28 C 7.352836 7.802241 9.426210 7.666516 5.972774 29 C 6.568496 7.038893 8.302594 6.633416 5.497893 30 C 7.532608 7.964501 9.421638 7.689350 6.300909 31 C 8.906688 9.284988 10.719493 8.994715 7.711610 32 H 1.094934 2.821454 2.624952 2.153531 2.108754 33 H 2.799011 1.093227 3.462237 4.138175 2.571661 34 H 2.758719 1.090160 2.832791 4.230012 3.102880 35 H 2.161141 4.167663 3.546114 1.090867 2.735200 36 H 2.170873 4.236718 2.702653 1.093063 3.439531 37 H 2.163939 4.698978 4.014405 1.093096 2.718684 38 H 3.217230 2.403591 2.737854 3.769076 3.739952 39 H 3.742951 3.874245 2.127766 3.615117 4.931718 40 H 5.151446 5.082650 3.426008 5.639106 6.461146 41 H 5.616613 5.716586 3.426120 5.377864 7.018624 42 H 5.077127 2.872910 3.899626 6.379125 5.602054 43 H 4.946339 5.438187 7.182978 5.796191 3.496994 44 H 6.482403 4.455074 5.010483 7.271745 6.979128 45 H 6.352351 6.865290 8.598275 6.900665 4.858527 46 H 4.548556 5.164773 6.182667 4.602071 3.699439 47 H 8.294704 8.709975 10.413199 8.642014 6.871814 48 H 7.030915 7.466416 8.549210 6.963445 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630007 6.807178 0.000000 19 C 1.384363 2.782145 7.988794 0.000000 20 C 2.756790 1.390762 8.141354 2.423641 0.000000 21 C 3.714416 4.289727 6.801757 4.473739 4.969021 22 C 6.646066 7.284088 1.372708 7.997426 8.548292 23 C 2.368036 2.386078 8.637659 1.386769 1.385813 24 C 7.901094 7.784275 1.469617 9.252407 9.152956 25 C 4.857970 4.332341 7.233980 5.526182 5.056868 26 C 9.115674 9.143698 2.510216 10.480821 10.508666 27 C 8.093072 7.557328 2.478433 9.395459 8.929851 28 C 10.307756 10.134308 3.778591 11.665639 11.512530 29 C 9.412031 8.723533 3.757901 10.697284 10.085673 30 C 10.446923 9.952363 4.270877 11.770318 11.326911 31 C 11.791068 11.168579 5.700055 13.099987 12.533395 32 H 2.737665 3.837116 4.307424 3.962275 4.801896 33 H 4.133947 4.488784 3.596656 5.466076 5.744832 34 H 2.891819 4.132063 4.747559 4.171620 5.127130 35 H 4.570468 3.837338 4.077918 5.591386 4.993580 36 H 3.384766 2.985130 5.338996 4.164532 3.833078 37 H 4.554601 4.616770 4.296717 5.514035 5.563903 38 H 4.020756 2.915576 4.908678 5.078328 4.234399 39 H 3.349589 1.084259 6.596224 3.866306 2.150505 40 H 2.152655 3.865446 8.640546 1.083350 3.409542 41 H 3.840760 2.165719 8.911886 3.398743 1.084071 42 H 3.636429 4.776053 7.073116 4.322401 5.333916 43 H 7.563849 8.323448 2.218187 8.904285 9.574157 44 H 5.746581 4.884019 7.942172 6.309430 5.514150 45 H 9.242914 9.538828 2.743591 10.610034 10.877454 46 H 7.324398 6.592441 2.662020 8.582378 7.954138 47 H 11.242292 11.166724 4.655877 12.608759 12.543519 48 H 9.749156 8.803114 4.626057 10.979849 10.132386 21 22 23 24 25 21 C 0.000000 22 C 6.856619 0.000000 23 C 5.027902 8.836934 0.000000 24 C 7.787423 2.539048 9.789188 0.000000 25 C 2.085868 7.650961 5.590512 7.917902 0.000000 26 C 8.848120 3.031420 11.092075 1.401956 9.051550 27 C 7.923654 3.772246 9.741359 1.401714 7.697033 28 C 9.877354 4.413750 12.193214 2.423510 9.866050 29 C 9.055682 4.954799 10.973653 2.423491 8.635154 30 C 9.976561 5.219106 12.145578 2.801503 9.681288 31 C 11.199335 6.624802 13.414720 4.230702 10.752680 32 H 4.928897 4.214642 4.827464 5.685282 6.023750 33 H 3.209971 3.808732 6.128323 4.610689 3.867730 34 H 2.647307 4.569329 5.117020 6.005621 4.132810 35 H 6.379159 4.855176 5.742088 4.875782 6.502385 36 H 6.126876 5.779575 4.328565 6.383512 6.555507 37 H 6.988790 4.638183 5.938276 5.353283 7.576500 38 H 3.680182 5.649353 5.132899 5.589728 3.148862 39 H 4.686690 7.264702 3.374555 7.403907 4.290612 40 H 4.977117 8.498069 2.161358 9.968093 6.266641 41 H 5.762176 9.422127 2.143135 9.827697 5.533401 42 H 1.081279 6.921044 5.115339 8.175765 3.145668 43 H 7.592582 1.080552 9.807618 2.948252 8.455351 44 H 3.131122 8.473473 6.180149 8.485033 1.081269 45 H 9.019550 2.736432 11.338948 2.163181 9.450084 46 H 7.300112 4.031004 8.831035 2.144392 6.966545 47 H 10.741977 5.077026 13.186275 3.407542 10.790501 48 H 9.367844 5.896310 11.124335 3.407547 8.717634 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807104 6.131719 8.072742 7.510001 8.386002 33 H 5.703834 4.896879 6.796923 6.133214 6.987162 34 H 7.040976 6.451410 8.255448 7.757328 8.577456 35 H 6.207851 4.664882 7.145779 5.849075 6.997462 36 H 7.674455 6.346992 8.729942 7.584139 8.696126 37 H 6.505759 5.547732 7.602091 6.796643 7.734548 38 H 6.919735 5.225775 7.767030 6.298234 7.501595 39 H 8.792638 6.997604 9.675234 8.071269 9.359610 40 H 11.137693 10.219859 12.371590 11.549129 12.566170 41 H 11.208166 9.474955 12.139385 10.552931 11.846576 42 H 9.168378 8.474660 10.279052 9.663566 10.509800 43 H 2.925933 4.318184 4.261152 5.319274 5.301287 44 H 9.617401 8.113510 10.319588 8.928790 10.008085 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302548 3.269918 0.000000 34 H 9.937645 2.607886 1.781051 0.000000 35 H 8.238930 3.058901 4.231630 4.727258 0.000000 36 H 9.973937 2.502293 4.707790 4.531773 1.776983 37 H 9.043398 2.480502 4.849416 4.872998 1.774873 38 H 8.666332 4.031618 2.575997 3.457051 3.462729 39 H 10.507098 4.290948 4.522606 4.588536 3.514726 40 H 13.922614 4.492903 6.144049 4.650471 6.467527 41 H 12.990125 5.778979 6.599613 6.129393 5.550843 42 H 11.779501 4.885475 3.598461 2.547987 6.810826 43 H 6.636513 5.149127 4.649638 5.350338 5.912330 44 H 10.981546 6.956381 4.760066 5.184858 7.099869 45 H 4.581505 6.841120 5.911990 7.062829 6.674330 46 H 4.600254 5.557910 4.405753 5.942720 3.805769 47 H 2.671529 8.953386 7.688241 9.097378 8.165959 48 H 2.673887 8.037976 6.623098 8.282101 6.066556 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969684 4.804740 0.000000 39 H 3.118179 4.670084 2.432359 0.000000 40 H 4.977627 6.169026 6.054523 4.949560 0.000000 41 H 4.493116 6.262724 4.787556 2.503784 4.296846 42 H 6.390129 7.160923 4.508419 5.347928 4.604113 43 H 6.817052 5.601262 6.642714 8.325657 9.336514 44 H 7.238827 8.323602 3.674287 4.678561 7.084047 45 H 7.987600 6.718160 7.449226 9.299768 11.177820 46 H 5.511975 4.933205 4.312681 5.976707 9.459304 47 H 9.717378 8.516744 8.798568 10.733981 13.276868 48 H 7.828196 7.209777 6.383684 8.044729 11.889728 41 42 43 44 45 41 H 0.000000 42 H 6.216100 0.000000 43 H 10.467249 7.585170 0.000000 44 H 5.802061 4.162224 9.279733 0.000000 45 H 11.648117 9.216789 2.267009 10.098643 0.000000 46 H 8.453403 7.915388 4.784090 7.358579 4.293677 47 H 13.191745 11.096654 4.714175 11.250888 2.456484 48 H 10.495464 10.066008 6.340640 8.890986 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757735 0.0628112 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735791760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2612. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3130 1659. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2612. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3648 231. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000097 -0.000001033 -0.000000788 2 9 0.000000031 -0.000000825 -0.000000557 3 9 0.000000006 0.000000122 -0.000000243 4 8 -0.000000063 0.000000378 0.000000065 5 7 -0.000000098 -0.000000364 0.000000869 6 7 0.000000211 0.000000047 -0.000000371 7 7 -0.000000319 -0.000000180 0.000000780 8 7 -0.000000336 -0.000000619 0.000001260 9 7 -0.000000072 0.000001161 0.000000288 10 6 0.000000104 -0.000000079 -0.000000014 11 6 0.000000032 -0.000000028 -0.000000504 12 6 -0.000000098 -0.000000345 0.000000315 13 6 -0.000000049 0.000000015 -0.000000192 14 6 0.000000164 0.000000138 -0.000000968 15 6 0.000000138 -0.000000392 -0.000000319 16 6 -0.000000024 -0.000000562 0.000000191 17 6 -0.000000004 0.000000484 -0.000000048 18 6 -0.000000110 -0.000000354 -0.000000399 19 6 0.000000280 -0.000000353 -0.000000142 20 6 -0.000000108 0.000000497 -0.000000063 21 6 0.000000010 -0.000000656 0.000001237 22 6 0.000000243 -0.000000689 -0.000000469 23 6 0.000000014 0.000000133 -0.000000402 24 6 0.000000092 0.000000024 -0.000000153 25 6 -0.000000079 0.000000230 0.000001927 26 6 0.000000136 -0.000000212 -0.000000278 27 6 -0.000000022 0.000000623 -0.000000182 28 6 -0.000000065 0.000000072 -0.000000060 29 6 0.000000016 0.000000815 0.000000101 30 6 0.000000010 0.000000628 -0.000000055 31 6 -0.000000189 0.000000861 0.000000188 32 1 0.000000123 -0.000000434 -0.000000738 33 1 -0.000000032 -0.000000431 0.000000454 34 1 -0.000000032 -0.000000921 0.000000228 35 1 0.000000101 0.000000677 -0.000000751 36 1 0.000000112 0.000000435 -0.000000946 37 1 0.000000155 0.000000238 -0.000001270 38 1 -0.000000107 0.000000473 0.000000598 39 1 -0.000000003 0.000000789 0.000000103 40 1 0.000000065 -0.000000728 -0.000000407 41 1 -0.000000042 0.000000884 -0.000000015 42 1 -0.000000132 -0.000001042 0.000000990 43 1 0.000000116 -0.000001011 -0.000000547 44 1 -0.000000265 0.000000231 0.000001774 45 1 0.000000073 -0.000000562 -0.000000450 46 1 -0.000000023 0.000000695 -0.000000046 47 1 0.000000037 -0.000000055 -0.000000178 48 1 -0.000000094 0.000001229 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001927 RMS 0.000000517 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 0.000000052 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= 1.05D-11 DEPred=-1.64D-11 R=-6.39D-01 Trust test=-6.39D-01 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-5.39366906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390895D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94474 -0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 -0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18966 0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 -0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05250 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12695 D3 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D4 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D5 -2.79238 0.00000 0.00000 0.00000 0.00000 -2.79238 D6 -0.71241 0.00000 0.00000 0.00000 0.00000 -0.71241 D7 1.41114 0.00000 0.00000 0.00000 0.00000 1.41114 D8 3.10117 0.00000 0.00000 0.00001 0.00001 3.10118 D9 0.00207 0.00000 0.00000 0.00000 0.00000 0.00208 D10 -0.99656 0.00000 0.00000 0.00001 0.00001 -0.99655 D11 1.08634 0.00000 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-0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.801686D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740238 -1.726742 2.571931 2 9 0 -3.562982 -1.071725 1.753733 3 9 0 -7.004194 -1.083819 -1.411489 4 8 0 -0.860878 0.258418 -1.269414 5 7 0 -2.103433 2.031830 0.710575 6 7 0 1.541892 -1.033035 0.241345 7 7 0 -1.798953 2.729491 -0.403100 8 7 0 -3.482864 3.731128 0.711410 9 7 0 8.620898 0.986246 -1.665580 10 6 0 -1.547673 -0.221135 -0.144942 11 6 0 -0.889171 -1.576772 0.259131 12 6 0 -1.407271 0.798714 1.007971 13 6 0 -3.027267 -0.455960 -0.471874 14 6 0 -0.801487 -2.524481 -0.938166 15 6 0 0.471839 -1.400773 0.874598 16 6 0 -3.961824 -0.867179 0.477997 17 6 0 -3.505990 -0.269882 -1.770081 18 6 0 2.641009 -0.979586 1.066897 19 6 0 -5.299326 -1.084661 0.194713 20 6 0 -4.839767 -0.476107 -2.105832 21 6 0 -3.110395 2.639884 1.357012 22 6 0 2.392177 -1.322888 2.372483 23 6 0 -5.716760 -0.880293 -1.111852 24 6 0 3.933571 -0.568408 0.501219 25 6 0 -2.655836 3.736681 -0.357997 26 6 0 5.117449 -0.612718 1.250854 27 6 0 3.990419 -0.117227 -0.824679 28 6 0 6.322800 -0.213583 0.698917 29 6 0 5.191537 0.283522 -1.386913 30 6 0 6.367415 0.238950 -0.627051 31 6 0 7.609974 0.651036 -1.200500 32 1 0 -1.538715 -2.019648 1.021256 33 1 0 -0.345887 1.022461 1.144157 34 1 0 -1.815366 0.405586 1.939291 35 1 0 -0.137770 -2.107004 -1.696573 36 1 0 -1.789404 -2.680588 -1.379118 37 1 0 -0.406971 -3.493564 -0.621791 38 1 0 -1.036869 1.216790 -1.329819 39 1 0 -2.794845 0.038100 -2.528392 40 1 0 -5.988627 -1.401943 0.967916 41 1 0 -5.200522 -0.328861 -3.117457 42 1 0 -3.527664 2.261448 2.279962 43 1 0 3.074636 -1.355156 3.209622 44 1 0 -2.674798 4.499365 -1.124220 45 1 0 5.104022 -0.969977 2.275519 46 1 0 3.073656 -0.085940 -1.403036 47 1 0 7.234552 -0.252401 1.285445 48 1 0 5.227022 0.633220 -2.413304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429017 0.000000 3 F 8.732538 4.675545 0.000000 4 O 4.610896 4.267325 6.289843 0.000000 5 N 5.067344 3.584761 6.182870 2.934159 0.000000 6 N 2.560373 5.324336 8.704598 3.118260 4.785601 7 N 5.929276 4.713064 6.530905 2.781490 1.348967 8 N 7.147340 4.915308 6.331681 4.781024 2.188708 9 N 9.349953 12.820838 15.763669 9.517918 11.034068 10 C 3.857821 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358262 2.388551 3.834090 12 C 3.665473 2.949880 6.381479 2.403529 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905298 14 C 3.915876 4.121004 6.385383 2.803173 5.017308 15 C 1.749067 4.142575 7.824176 3.020900 4.294379 16 C 5.218505 1.352190 3.587912 3.733133 3.451371 17 C 6.245475 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242575 9.959077 4.387963 5.630748 19 C 6.522252 2.333582 2.342320 4.862854 4.493591 20 C 7.387964 4.108672 2.352906 4.131669 4.659337 21 C 5.947338 3.760088 6.057412 4.198788 1.342230 22 C 1.712244 5.992483 10.132492 5.132865 5.850349 23 C 7.481949 3.589845 1.337420 4.990098 4.985763 24 C 3.978311 7.617114 11.115701 5.177405 6.576510 25 C 7.068720 5.329455 6.576875 4.018814 2.086508 26 C 4.705983 8.707092 12.419510 6.546069 7.708870 27 C 4.969022 8.038230 11.052610 4.886101 6.641573 28 C 6.079707 9.978864 13.521091 7.463400 8.720288 29 C 6.287104 9.399040 12.272167 6.053607 7.789263 30 C 6.764803 10.295571 13.459755 7.256805 8.761218 31 C 8.190137 11.684620 14.718293 8.480226 9.995453 32 H 2.772005 2.352177 6.055204 3.300942 4.102427 33 H 3.282731 3.886760 7.436451 2.583467 2.072628 34 H 3.387945 2.295874 6.353738 3.350894 2.058493 35 H 4.374429 4.970764 6.948091 2.510094 5.175726 36 H 4.787452 3.943193 5.453876 3.084145 5.164524 37 H 3.825913 4.633446 7.067804 3.834426 5.931540 38 H 5.200590 4.596394 6.395971 0.976268 2.442347 39 H 6.451726 4.489805 4.497199 2.318144 3.865737 40 H 6.925026 2.571052 2.606559 5.835774 5.191507 41 H 8.343610 5.192482 2.594902 4.753175 5.460646 42 H 5.848581 3.374642 6.074857 4.870518 2.131697 43 H 2.448293 6.801317 11.091037 6.176864 6.673028 44 H 8.005524 6.333130 7.070936 4.614870 3.127565 45 H 4.438825 8.683292 12.657641 7.046668 7.962870 46 H 4.892590 7.414980 10.127137 3.951834 5.979511 47 H 6.782687 10.838695 14.515736 8.504365 9.630480 48 H 7.110079 9.875991 12.391711 6.205762 8.090137 6 7 8 9 10 6 N 0.000000 7 N 5.072786 0.000000 8 N 6.940200 2.254099 0.000000 9 N 7.604354 10.639834 12.636673 0.000000 10 C 3.217734 2.972538 4.483156 10.352292 0.000000 11 C 2.491191 4.450861 5.924998 10.035686 1.560337 12 C 3.555360 2.423311 3.604869 10.380136 1.545644 13 C 4.660355 3.414760 4.374864 11.797655 1.533371 14 C 3.017794 5.374519 7.003108 10.081453 2.547822 15 C 1.296632 4.883450 6.480949 8.863269 2.551359 16 C 5.511297 4.288400 4.629072 12.897868 2.575567 17 C 5.487198 3.711988 4.708122 12.192219 2.545282 18 C 1.375665 5.969205 7.734275 6.862215 4.425931 19 C 6.841571 5.211310 5.172845 14.195844 3.864704 20 C 6.822388 4.735157 5.242029 13.547023 3.840311 21 C 6.031486 2.196794 1.321494 12.226766 3.589345 22 C 2.312736 6.456873 7.925802 7.773996 4.803509 23 C 7.385289 5.374205 5.438729 14.469244 4.330207 24 C 2.450213 6.675011 8.575179 5.392866 5.530114 25 C 6.382032 1.323146 1.351902 11.680728 4.115547 26 C 3.739035 7.857642 9.650148 4.830779 6.820955 27 C 2.823189 6.465166 8.545137 4.833850 5.580619 28 C 4.872162 8.708559 10.569387 3.508802 7.915586 29 C 4.207666 7.471117 9.567349 3.511694 6.871253 30 C 5.065346 8.540639 10.536355 2.591367 7.943093 31 C 6.460390 9.668698 11.670193 1.162168 9.259448 32 H 3.327432 4.964961 6.078416 10.930335 2.143536 33 H 2.933231 2.723849 4.167105 9.396764 2.156988 34 H 4.027882 3.299636 3.917584 11.056576 2.192821 35 H 2.780323 5.274873 7.146455 9.288887 2.819909 36 H 4.054363 5.497423 6.953288 11.040929 2.762342 37 H 3.255345 6.380585 7.964591 10.132158 3.498196 38 H 3.765670 1.930763 4.058497 9.666351 1.931964 39 H 5.256049 3.571030 4.960660 11.487498 2.702495 40 H 7.574478 6.041672 5.717784 15.035856 4.728089 41 H 7.565550 5.319016 5.839014 13.959553 4.710707 42 H 6.380437 3.225884 2.149958 12.836705 3.995465 43 H 3.356149 7.313547 8.666726 7.746663 5.822786 44 H 7.088914 2.102278 2.147719 11.841783 4.951012 45 H 4.102513 8.277205 9.913699 5.632716 7.117895 46 H 2.438704 5.715667 7.875839 5.656006 4.791426 47 H 5.840027 9.661629 11.448188 3.487801 8.898003 48 H 4.837743 7.602605 9.758226 3.493153 7.195268 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074134 0.000000 15 C 1.504035 2.895960 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839257 4.483233 17 C 3.559973 3.641991 1.396117 3.617960 4.908804 18 C 3.670325 4.422035 5.896724 4.272910 2.218035 19 C 4.437994 4.399612 2.449868 4.856650 5.819666 20 C 4.734103 4.806555 2.440365 4.676215 6.160449 21 C 4.890743 2.532265 3.596663 6.104880 5.421442 22 C 3.911260 4.560580 6.181610 4.754336 2.436683 23 C 5.066587 5.087673 2.796963 5.185887 6.520402 24 C 4.932975 5.536281 7.029425 5.321544 3.579921 25 C 5.633360 3.472238 4.210602 6.555712 6.139632 26 C 6.163797 6.680052 8.326389 6.593971 4.726975 27 C 5.207237 5.773440 7.034709 5.363779 4.112839 28 C 7.352838 7.802196 9.426201 7.666535 5.972774 29 C 6.568498 7.038832 8.302582 6.633445 5.497893 30 C 7.532609 7.964444 9.421626 7.689376 6.300909 31 C 8.906689 9.284926 10.719479 8.994744 7.711610 32 H 1.094934 2.821457 2.624947 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138169 2.571653 34 H 2.758717 1.090160 2.832787 4.230012 3.102871 35 H 2.161141 4.167660 3.546128 1.090867 2.735198 36 H 2.170873 4.236716 2.702659 1.093063 3.439532 37 H 2.163939 4.698977 4.014407 1.093096 2.718688 38 H 3.217230 2.403590 2.737855 3.769072 3.739958 39 H 3.742952 3.874244 2.127765 3.615123 4.931726 40 H 5.151446 5.082649 3.426008 5.639119 6.461140 41 H 5.616616 5.716585 3.426120 5.377877 7.018630 42 H 5.077139 2.872911 3.899655 6.379146 5.602047 43 H 4.946339 5.438190 7.182978 5.796188 3.496994 44 H 6.482405 4.455074 5.010493 7.271748 6.979128 45 H 6.352352 6.865266 8.598269 6.900673 4.858527 46 H 4.548558 5.164714 6.182657 4.602100 3.699440 47 H 8.294706 8.709933 10.413190 8.642032 6.871815 48 H 7.030917 7.466348 8.549196 6.963479 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629996 6.807182 0.000000 19 C 1.384363 2.782145 7.988784 0.000000 20 C 2.756790 1.390762 8.141359 2.423641 0.000000 21 C 3.714443 4.289749 6.801719 4.473767 4.969046 22 C 6.646057 7.284094 1.372708 7.997415 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901080 7.784278 1.469617 9.252397 9.152961 25 C 4.857985 4.332354 7.233953 5.526198 5.056883 26 C 9.115659 9.143702 2.510216 10.480809 10.508670 27 C 8.093056 7.557331 2.478433 9.395449 8.929857 28 C 10.307739 10.134310 3.778591 11.665625 11.512534 29 C 9.412014 8.723534 3.757901 10.697274 10.085680 30 C 10.446905 9.952364 4.270877 11.770305 11.326916 31 C 11.791049 11.168580 5.700055 13.099973 12.533401 32 H 2.737658 3.837110 4.307425 3.962269 4.801890 33 H 4.133946 4.488785 3.596625 5.466074 5.744832 34 H 2.891814 4.132058 4.747532 4.171614 5.127124 35 H 4.570482 3.837359 4.077923 5.591405 4.993605 36 H 3.384780 2.985133 5.339003 4.164550 3.833088 37 H 4.554603 4.616775 4.296736 5.514039 5.563911 38 H 4.020757 2.915577 4.908676 5.078328 4.234399 39 H 3.349589 1.084259 6.596234 3.866306 2.150506 40 H 2.152655 3.865446 8.640533 1.083350 3.409542 41 H 3.840761 2.165719 8.911895 3.398744 1.084071 42 H 3.636465 4.776081 7.073073 4.322441 5.333949 43 H 7.563839 8.323454 2.218187 8.904273 9.574160 44 H 5.746593 4.884029 7.942148 6.309443 5.514162 45 H 9.242900 9.538832 2.743590 10.610021 10.877457 46 H 7.324383 6.592443 2.662021 8.582370 7.954145 47 H 11.242275 11.166726 4.655877 12.608745 12.543524 48 H 9.749139 8.803115 4.626057 10.979839 10.132393 21 22 23 24 25 21 C 0.000000 22 C 6.856605 0.000000 23 C 5.027930 8.836931 0.000000 24 C 7.787360 2.539047 9.789186 0.000000 25 C 2.085868 7.650961 5.590528 7.917849 0.000000 26 C 8.848056 3.031419 11.092072 1.401956 9.051499 27 C 7.923572 3.772246 9.741359 1.401714 7.696955 28 C 9.877273 4.413749 12.193211 2.423510 9.865980 29 C 9.055585 4.954799 10.973653 2.423491 8.635058 30 C 9.976466 5.219105 12.145576 2.801503 9.681197 31 C 11.199227 6.624801 13.414718 4.230701 10.752575 32 H 4.928910 4.214641 4.827458 5.685283 6.023755 33 H 3.209964 3.808732 6.128322 4.610639 3.867729 34 H 2.647307 4.569321 5.117014 6.005580 4.132810 35 H 6.379171 4.855171 5.742112 4.875796 6.502391 36 H 6.126895 5.779574 4.328582 6.383526 6.555512 37 H 6.988802 4.638183 5.938283 5.353316 7.576505 38 H 3.680185 5.649367 5.132899 5.589714 3.148864 39 H 4.686707 7.264713 3.374555 7.403916 4.290622 40 H 4.977146 8.498055 2.161357 9.968079 6.266658 41 H 5.762200 9.422134 2.143135 9.827709 5.533415 42 H 1.081279 6.921022 5.115377 8.175698 3.145668 43 H 7.592569 1.080552 9.807613 2.948251 8.455354 44 H 3.131122 8.473476 6.180162 8.484982 1.081269 45 H 9.019501 2.736430 11.338944 2.163181 9.450049 46 H 7.300032 4.031004 8.831036 2.144392 6.966464 47 H 10.741897 5.077025 13.186272 3.407542 10.790433 48 H 9.367737 5.896309 11.124337 3.407547 8.717523 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807105 6.131721 8.072744 7.510004 8.386004 33 H 5.703791 4.896811 6.796869 6.133140 6.987094 34 H 7.040938 6.451357 8.255401 7.757269 8.577400 35 H 6.207861 4.664907 7.145795 5.849104 6.997486 36 H 7.674467 6.347013 8.729960 7.584164 8.696148 37 H 6.505789 5.547780 7.602129 6.796697 7.734598 38 H 6.919725 5.225743 7.767011 6.298196 7.501564 39 H 8.792647 6.997612 9.675242 8.071276 9.359617 40 H 11.137677 10.219846 12.371572 11.549116 12.566154 41 H 11.208177 9.474968 12.139397 10.552946 11.846590 42 H 9.168308 8.474578 10.278965 9.663468 10.509701 43 H 2.925931 4.318183 4.261150 5.319273 5.301285 44 H 9.617353 8.113432 10.319519 8.928693 10.007993 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302475 3.269920 0.000000 34 H 9.937584 2.607889 1.781051 0.000000 35 H 8.238957 3.058901 4.231621 4.727255 0.000000 36 H 9.973962 2.502295 4.707784 4.531774 1.776984 37 H 9.043452 2.480499 4.849411 4.872996 1.774874 38 H 8.666296 4.031617 2.576000 3.457049 3.462729 39 H 10.507104 4.290943 4.522608 4.588531 3.514746 40 H 13.922597 4.492897 6.144047 4.650466 6.467545 41 H 12.990140 5.778974 6.599614 6.129387 5.550870 42 H 11.779389 4.885494 3.598451 2.547989 6.810843 43 H 6.636511 5.149126 4.649643 5.350334 5.912324 44 H 10.981438 6.956385 4.760065 5.184858 7.099874 45 H 4.581505 6.841121 5.911962 7.062801 6.674333 46 H 4.600254 5.557912 4.405680 5.942666 3.805801 47 H 2.671529 8.953388 7.688191 9.097333 8.165973 48 H 2.673887 8.037979 6.623017 8.282037 6.066591 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969672 4.804739 0.000000 39 H 3.118174 4.670088 2.432359 0.000000 40 H 4.977648 6.169030 6.054524 4.949560 0.000000 41 H 4.493125 6.262733 4.787557 2.503785 4.296846 42 H 6.390159 7.160940 4.508424 5.347950 4.604155 43 H 6.817051 5.601259 6.642732 8.325669 9.336496 44 H 7.238827 8.323605 3.674287 4.678568 7.084062 45 H 7.987607 6.718180 7.449224 9.299778 11.177803 46 H 5.511998 4.933256 4.312642 5.976714 9.459294 47 H 9.717394 8.516781 8.798552 10.733990 13.276849 48 H 7.828224 7.209837 6.383637 8.044735 11.889715 41 42 43 44 45 41 H 0.000000 42 H 6.216131 0.000000 43 H 10.467255 7.585147 0.000000 44 H 5.802073 4.162224 9.279741 0.000000 45 H 11.648126 9.216731 2.267007 10.098612 0.000000 46 H 8.453418 7.915310 4.784090 7.358498 4.293678 47 H 13.191757 11.096566 4.714172 11.250821 2.456485 48 H 10.495480 10.065903 6.340639 8.890871 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740889548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 843. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3631 843. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2339 1763. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000177 -0.000000830 -0.000000435 2 9 0.000000136 -0.000000932 -0.000000087 3 9 0.000000063 0.000000129 -0.000000283 4 8 -0.000000009 0.000000479 0.000000241 5 7 -0.000000142 -0.000000431 0.000000814 6 7 -0.000000054 -0.000000025 -0.000000389 7 7 0.000000026 0.000000307 0.000001494 8 7 -0.000000025 -0.000000301 0.000001842 9 7 -0.000000103 0.000001111 0.000000259 10 6 -0.000000109 0.000000013 -0.000000040 11 6 0.000000150 -0.000000298 -0.000000618 12 6 0.000000018 -0.000000599 0.000000417 13 6 0.000000074 -0.000000027 0.000000058 14 6 0.000000081 0.000000479 -0.000000849 15 6 0.000000064 -0.000000244 -0.000000685 16 6 0.000000124 -0.000000277 -0.000000648 17 6 -0.000000028 0.000000450 0.000000030 18 6 0.000000244 -0.000000157 -0.000000356 19 6 -0.000000150 -0.000000418 -0.000000447 20 6 0.000000079 0.000000537 -0.000000077 21 6 -0.000000318 -0.000000762 0.000000925 22 6 -0.000000026 -0.000000858 -0.000000573 23 6 0.000000040 0.000000028 0.000000035 24 6 -0.000000033 0.000000043 -0.000000324 25 6 -0.000000456 -0.000000338 0.000001009 26 6 -0.000000059 -0.000000151 -0.000000281 27 6 -0.000000003 0.000000455 0.000000056 28 6 0.000000099 0.000000125 -0.000000225 29 6 -0.000000118 0.000000843 0.000000015 30 6 -0.000000074 0.000000587 0.000000110 31 6 0.000000070 0.000000937 0.000000136 32 1 0.000000129 -0.000000533 -0.000000672 33 1 -0.000000054 -0.000000492 0.000000414 34 1 0.000000037 -0.000000777 0.000000221 35 1 0.000000080 0.000000594 -0.000000774 36 1 0.000000144 0.000000398 -0.000000964 37 1 0.000000223 0.000000178 -0.000001302 38 1 -0.000000096 0.000000410 0.000000440 39 1 -0.000000091 0.000000807 0.000000083 40 1 0.000000125 -0.000000714 -0.000000396 41 1 -0.000000033 0.000000878 0.000000002 42 1 -0.000000062 -0.000001115 0.000000917 43 1 0.000000124 -0.000001091 -0.000000517 44 1 -0.000000308 0.000000314 0.000001818 45 1 0.000000106 -0.000000582 -0.000000382 46 1 -0.000000022 0.000000727 -0.000000043 47 1 0.000000025 -0.000000088 -0.000000169 48 1 -0.000000069 0.000001214 0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001842 RMS 0.000000519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000055 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= 1.59D-11 DEPred=-1.80D-11 R=-8.83D-01 Trust test=-8.83D-01 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-6.34606121D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 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-0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 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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 0.000040 0.000004 NO Predicted change in Energy=-1.882863D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726678 2.571948 2 9 0 -3.562993 -1.071737 1.753724 3 9 0 -7.004174 -1.083849 -1.411534 4 8 0 -0.860873 0.258456 -1.269387 5 7 0 -2.103469 2.031835 0.710605 6 7 0 1.541901 -1.033021 0.241348 7 7 0 -1.798982 2.729515 -0.403056 8 7 0 -3.482940 3.731100 0.711428 9 7 0 8.620927 0.986148 -1.665622 10 6 0 -1.547675 -0.221115 -0.144926 11 6 0 -0.889162 -1.576749 0.259139 12 6 0 -1.407292 0.798727 1.007997 13 6 0 -3.027263 -0.455951 -0.471874 14 6 0 -0.801471 -2.524450 -0.938163 15 6 0 0.471846 -1.400741 0.874606 16 6 0 -3.961824 -0.867187 0.477984 17 6 0 -3.505975 -0.269870 -1.770084 18 6 0 2.641018 -0.979562 1.066901 19 6 0 -5.299322 -1.084682 0.194686 20 6 0 -4.839747 -0.476108 -2.105850 21 6 0 -3.110460 2.639858 1.357025 22 6 0 2.392182 -1.322838 2.372492 23 6 0 -5.716745 -0.880310 -1.111882 24 6 0 3.933583 -0.568407 0.501215 25 6 0 -2.655893 3.736682 -0.357965 26 6 0 5.117461 -0.612713 1.250850 27 6 0 3.990436 -0.117253 -0.824692 28 6 0 6.322817 -0.213603 0.698904 29 6 0 5.191557 0.283472 -1.386936 30 6 0 6.367436 0.238902 -0.627074 31 6 0 7.609999 0.650961 -1.200533 32 1 0 -1.538703 -2.019635 1.021262 33 1 0 -0.345912 1.022486 1.144190 34 1 0 -1.815388 0.405587 1.939311 35 1 0 -0.137761 -2.106960 -1.696571 36 1 0 -1.789386 -2.680568 -1.379113 37 1 0 -0.406940 -3.493530 -0.621795 38 1 0 -1.036875 1.216826 -1.329788 39 1 0 -2.794826 0.038125 -2.528387 40 1 0 -5.988626 -1.401977 0.967881 41 1 0 -5.200493 -0.328859 -3.117477 42 1 0 -3.527739 2.261402 2.279963 43 1 0 3.074640 -1.355097 3.209632 44 1 0 -2.674857 4.499374 -1.124179 45 1 0 5.104031 -0.969951 2.275522 46 1 0 3.073673 -0.085968 -1.403049 47 1 0 7.234568 -0.252420 1.285432 48 1 0 5.227046 0.633148 -2.413334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429024 0.000000 3 F 8.732543 4.675546 0.000000 4 O 4.610876 4.267325 6.289843 0.000000 5 N 5.067317 3.584754 6.182868 2.934159 0.000000 6 N 2.560374 5.324352 8.704596 3.118262 4.785631 7 N 5.929246 4.713062 6.530911 2.781494 1.348967 8 N 7.147316 4.915286 6.331650 4.781017 2.188708 9 N 9.349954 12.820870 15.763668 9.517934 11.034155 10 C 3.857807 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358260 2.388550 3.834090 12 C 3.665448 2.949879 6.381481 2.403527 1.446949 13 C 5.007362 2.370545 4.134373 2.416537 2.905294 14 C 3.915889 4.120999 6.385369 2.803177 5.017307 15 C 1.749068 4.142585 7.824176 3.020891 4.294383 16 C 5.218508 1.352190 3.587912 3.733132 3.451365 17 C 6.245469 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242594 9.959079 4.387958 5.630775 19 C 6.522258 2.333582 2.342320 4.862855 4.493587 20 C 7.387961 4.108671 2.352906 4.131669 4.659335 21 C 5.947316 3.760065 6.057385 4.198781 1.342230 22 C 1.712244 5.992498 10.132496 5.132850 5.850349 23 C 7.481952 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617137 11.115701 5.177407 6.576557 25 C 7.068692 5.329441 6.576858 4.018811 2.086508 26 C 4.705983 8.707116 12.419512 6.546068 7.708912 27 C 4.969022 8.038256 11.052608 4.886114 6.641641 28 C 6.079708 9.978891 13.521093 7.463404 8.720345 29 C 6.287104 9.399068 12.272164 6.053623 7.789342 30 C 6.764804 10.295600 13.459754 7.256817 8.761291 31 C 8.190138 11.684651 14.718293 8.480241 9.995535 32 H 2.772009 2.352182 6.055210 3.300943 4.102423 33 H 3.282701 3.886761 7.436452 2.583463 2.072628 34 H 3.387923 2.295877 6.353746 3.350894 2.058493 35 H 4.374443 4.970758 6.948066 2.510094 5.175725 36 H 4.787462 3.943182 5.453859 3.084159 5.164524 37 H 3.825935 4.633448 7.067796 3.834426 5.931539 38 H 5.200566 4.596393 6.395971 0.976267 2.442348 39 H 6.451716 4.489805 4.497198 2.318146 3.865737 40 H 6.925035 2.571051 2.606560 5.835774 5.191502 41 H 8.343606 5.192482 2.594902 4.753175 5.460645 42 H 5.848563 3.374609 6.074821 4.870508 2.131696 43 H 2.448292 6.801333 11.091043 6.176846 6.673025 44 H 8.005496 6.333118 7.070921 4.614868 3.127565 45 H 4.438825 8.683314 12.657645 7.046662 7.962898 46 H 4.892590 7.415004 10.127133 3.951853 5.979584 47 H 6.782687 10.838722 14.515738 8.504367 9.630534 48 H 7.110080 9.876020 12.391707 6.205785 8.090226 6 7 8 9 10 6 N 0.000000 7 N 5.072813 0.000000 8 N 6.940234 2.254099 0.000000 9 N 7.604353 10.639920 12.636800 0.000000 10 C 3.217744 2.972542 4.483146 10.352317 0.000000 11 C 2.491190 4.450864 5.924991 10.035684 1.560337 12 C 3.555389 2.423311 3.604869 10.380200 1.545644 13 C 4.660360 3.414763 4.374843 11.797670 1.533370 14 C 3.017780 5.374525 7.003095 10.081422 2.547822 15 C 1.296631 4.883451 6.480953 8.863269 2.551358 16 C 5.511306 4.288401 4.629046 12.897889 2.575567 17 C 5.487195 3.711994 4.708099 12.192221 2.545281 18 C 1.375665 5.969223 7.734311 6.862216 4.425937 19 C 6.841577 5.211312 5.172816 14.195859 3.864704 20 C 6.822383 4.735164 5.242002 13.547019 3.840310 21 C 6.031520 2.196793 1.321494 12.226880 3.589334 22 C 2.312736 6.456864 7.925811 7.773998 4.803505 23 C 7.385289 5.374211 5.438699 14.469248 4.330207 24 C 2.450212 6.675050 8.575241 5.392867 5.530127 25 C 6.382062 1.323146 1.351902 11.680842 4.115542 26 C 3.739035 7.857676 9.650211 4.830780 6.820966 27 C 2.823189 6.465232 8.545223 4.833850 5.580640 28 C 4.872161 8.708609 10.569470 3.508803 7.915601 29 C 4.207666 7.471196 9.567453 3.511695 6.871277 30 C 5.065346 8.540709 10.536457 2.591367 7.943114 31 C 6.460390 9.668778 11.670310 1.162168 9.259472 32 H 3.327430 4.964963 6.078405 10.930332 2.143536 33 H 2.933270 2.723845 4.167111 9.396838 2.156988 34 H 4.027910 3.299636 3.917584 11.056639 2.192823 35 H 2.780313 5.274877 7.146442 9.288859 2.819906 36 H 4.054353 5.497434 6.953271 11.040902 2.762345 37 H 3.255319 6.380589 7.964580 10.132101 3.498197 38 H 3.765682 1.930768 4.058494 9.666392 1.931965 39 H 5.256043 3.571038 4.960642 11.487495 2.702495 40 H 7.574485 6.041673 5.717754 15.035875 4.728089 41 H 7.565542 5.319024 5.838988 13.959541 4.710706 42 H 6.380472 3.225883 2.149958 12.836822 3.995451 43 H 3.356148 7.313533 8.666734 7.746666 5.822780 44 H 7.088942 2.102278 2.147719 11.841902 4.951009 45 H 4.102513 8.277223 9.913745 5.632717 7.117901 46 H 2.438704 5.715741 7.875925 5.656006 4.791450 47 H 5.840026 9.661674 11.448270 3.487802 8.898016 48 H 4.837742 7.602699 9.758345 3.493153 7.195295 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074128 0.000000 15 C 1.504035 2.895965 3.866445 2.483986 0.000000 16 C 3.161111 3.095450 1.394543 3.839249 4.483237 17 C 3.559971 3.641992 1.396117 3.617951 4.908800 18 C 3.670325 4.422058 5.896729 4.272902 2.218035 19 C 4.437994 4.399613 2.449868 4.856639 5.819670 20 C 4.734100 4.806557 2.440365 4.676203 6.160445 21 C 4.890736 2.532265 3.596641 6.104867 5.421447 22 C 3.911260 4.560580 6.181610 4.754338 2.436683 23 C 5.066585 5.087674 2.796963 5.185875 6.520402 24 C 4.932974 5.536319 7.029433 5.321527 3.579920 25 C 5.633356 3.472238 4.210589 6.555706 6.139633 26 C 6.163796 6.680086 8.326396 6.593957 4.726975 27 C 5.207235 5.773494 7.034721 5.363752 4.112838 28 C 7.352836 7.802239 9.426210 7.666516 5.972774 29 C 6.568496 7.038892 8.302595 6.633416 5.497893 30 C 7.532608 7.964499 9.421638 7.689350 6.300909 31 C 8.906688 9.284987 10.719494 8.994715 7.711610 32 H 1.094934 2.821455 2.624952 2.153531 2.108754 33 H 2.799011 1.093227 3.462237 4.138174 2.571660 34 H 2.758719 1.090160 2.832791 4.230012 3.102879 35 H 2.161141 4.167662 3.546115 1.090867 2.735200 36 H 2.170873 4.236718 2.702654 1.093063 3.439531 37 H 2.163939 4.698978 4.014405 1.093096 2.718684 38 H 3.217230 2.403591 2.737854 3.769075 3.739953 39 H 3.742951 3.874245 2.127766 3.615117 4.931719 40 H 5.151446 5.082649 3.426008 5.639107 6.461145 41 H 5.616613 5.716586 3.426120 5.377865 7.018624 42 H 5.077127 2.872910 3.899627 6.379126 5.602053 43 H 4.946339 5.438186 7.182978 5.796191 3.496994 44 H 6.482403 4.455074 5.010483 7.271745 6.979129 45 H 6.352351 6.865287 8.598274 6.900666 4.858527 46 H 4.548556 5.164772 6.182669 4.602070 3.699439 47 H 8.294704 8.709973 10.413199 8.642014 6.871814 48 H 7.030915 7.466415 8.549211 6.963445 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630006 6.807178 0.000000 19 C 1.384363 2.782145 7.988793 0.000000 20 C 2.756790 1.390762 8.141355 2.423641 0.000000 21 C 3.714417 4.289728 6.801755 4.473740 4.969022 22 C 6.646065 7.284088 1.372708 7.997424 8.548292 23 C 2.368036 2.386078 8.637659 1.386769 1.385813 24 C 7.901093 7.784276 1.469617 9.252407 9.152957 25 C 4.857970 4.332341 7.233980 5.526182 5.056868 26 C 9.115673 9.143699 2.510216 10.480821 10.508667 27 C 8.093072 7.557330 2.478433 9.395459 8.929853 28 C 10.307755 10.134309 3.778591 11.665638 11.512531 29 C 9.412031 8.723535 3.757900 10.697285 10.085676 30 C 10.446923 9.952365 4.270877 11.770318 11.326913 31 C 11.791068 11.168581 5.700055 13.099987 12.533398 32 H 2.737664 3.837115 4.307424 3.962275 4.801895 33 H 4.133947 4.488784 3.596655 5.466076 5.744832 34 H 2.891819 4.132063 4.747557 4.171620 5.127130 35 H 4.570469 3.837339 4.077918 5.591387 4.993582 36 H 3.384767 2.985130 5.338997 4.164534 3.833078 37 H 4.554602 4.616771 4.296717 5.514036 5.563904 38 H 4.020756 2.915576 4.908679 5.078328 4.234399 39 H 3.349589 1.084259 6.596226 3.866306 2.150505 40 H 2.152655 3.865446 8.640544 1.083350 3.409542 41 H 3.840760 2.165719 8.911887 3.398743 1.084071 42 H 3.636430 4.776054 7.073114 4.322403 5.333918 43 H 7.563847 8.323448 2.218187 8.904283 9.574157 44 H 5.746580 4.884018 7.942172 6.309429 5.514149 45 H 9.242913 9.538829 2.743591 10.610033 10.877454 46 H 7.324398 6.592443 2.662020 8.582379 7.954140 47 H 11.242291 11.166725 4.655877 12.608758 12.543520 48 H 9.749157 8.803117 4.626057 10.979850 10.132389 21 22 23 24 25 21 C 0.000000 22 C 6.856618 0.000000 23 C 5.027903 8.836933 0.000000 24 C 7.787421 2.539048 9.789188 0.000000 25 C 2.085868 7.650961 5.590511 7.917902 0.000000 26 C 8.848117 3.031420 11.092075 1.401956 9.051549 27 C 7.923653 3.772246 9.741360 1.401714 7.697034 28 C 9.877351 4.413750 12.193215 2.423510 9.866050 29 C 9.055681 4.954799 10.973655 2.423491 8.635155 30 C 9.976560 5.219106 12.145579 2.801503 9.681288 31 C 11.199333 6.624802 13.414722 4.230702 10.752680 32 H 4.928898 4.214642 4.827463 5.685282 6.023750 33 H 3.209971 3.808731 6.128323 4.610687 3.867730 34 H 2.647307 4.569327 5.117020 6.005619 4.132810 35 H 6.379159 4.855176 5.742090 4.875782 6.502384 36 H 6.126877 5.779575 4.328567 6.383513 6.555507 37 H 6.988791 4.638183 5.938277 5.353283 7.576500 38 H 3.680182 5.649354 5.132899 5.589730 3.148862 39 H 4.686691 7.264702 3.374555 7.403909 4.290612 40 H 4.977118 8.498067 2.161358 9.968092 6.266641 41 H 5.762178 9.422127 2.143135 9.827699 5.533400 42 H 1.081279 6.921041 5.115341 8.175762 3.145668 43 H 7.592580 1.080552 9.807617 2.948252 8.455351 44 H 3.131122 8.473473 6.180148 8.485033 1.081269 45 H 9.019547 2.736431 11.338948 2.163181 9.450083 46 H 7.300112 4.031004 8.831036 2.144392 6.966547 47 H 10.741974 5.077026 13.186276 3.407542 10.790500 48 H 9.367843 5.896310 11.124338 3.407547 8.717636 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807103 6.131719 8.072742 7.510001 8.386002 33 H 5.703832 4.896878 6.796921 6.133213 6.987160 34 H 7.040973 6.451408 8.255445 7.757326 8.577454 35 H 6.207852 4.664881 7.145780 5.849074 6.997462 36 H 7.674455 6.346992 8.729943 7.584139 8.696126 37 H 6.505760 5.547732 7.602091 6.796643 7.734548 38 H 6.919736 5.225777 7.767031 6.298236 7.501597 39 H 8.792640 6.997607 9.675236 8.071272 9.359613 40 H 11.137692 10.219859 12.371589 11.549130 12.566170 41 H 11.208168 9.474957 12.139387 10.552934 11.846579 42 H 9.168374 8.474658 10.279048 9.663564 10.509797 43 H 2.925932 4.318184 4.261152 5.319275 5.301287 44 H 9.617401 8.113511 10.319588 8.928792 10.008086 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302546 3.269918 0.000000 34 H 9.937643 2.607886 1.781051 0.000000 35 H 8.238930 3.058901 4.231629 4.727258 0.000000 36 H 9.973937 2.502293 4.707790 4.531773 1.776983 37 H 9.043399 2.480502 4.849415 4.872998 1.774873 38 H 8.666334 4.031618 2.575997 3.457051 3.462729 39 H 10.507101 4.290948 4.522607 4.588536 3.514727 40 H 13.922614 4.492902 6.144049 4.650471 6.467529 41 H 12.990128 5.778978 6.599613 6.129393 5.550844 42 H 11.779498 4.885475 3.598460 2.547987 6.810827 43 H 6.636513 5.149127 4.649638 5.350336 5.912330 44 H 10.981547 6.956381 4.760066 5.184858 7.099869 45 H 4.581505 6.841120 5.911988 7.062825 6.674331 46 H 4.600254 5.557910 4.405753 5.942719 3.805768 47 H 2.671529 8.953386 7.688238 9.097375 8.165960 48 H 2.673887 8.037976 6.623097 8.282100 6.066555 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969683 4.804739 0.000000 39 H 3.118178 4.670084 2.432359 0.000000 40 H 4.977629 6.169026 6.054523 4.949560 0.000000 41 H 4.493116 6.262725 4.787556 2.503784 4.296846 42 H 6.390131 7.160924 4.508419 5.347930 4.604115 43 H 6.817052 5.601262 6.642715 8.325657 9.336511 44 H 7.238827 8.323602 3.674286 4.678561 7.084047 45 H 7.987601 6.718162 7.449226 9.299769 11.177818 46 H 5.511974 4.933204 4.312684 5.976710 9.459305 47 H 9.717379 8.516745 8.798569 10.733983 13.276866 48 H 7.828195 7.209776 6.383686 8.044732 11.889728 41 42 43 44 45 41 H 0.000000 42 H 6.216101 0.000000 43 H 10.467249 7.585167 0.000000 44 H 5.802061 4.162224 9.279734 0.000000 45 H 11.648118 9.216784 2.267008 10.098642 0.000000 46 H 8.453406 7.915387 4.784090 7.358581 4.293677 47 H 13.191747 11.096650 4.714174 11.250887 2.456484 48 H 10.495467 10.066007 6.340640 8.890989 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757735 0.0628112 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1736016669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2598. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2417 910. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3006. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1619 968. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000113 -0.000001088 -0.000000839 2 9 0.000000035 -0.000000836 -0.000000518 3 9 0.000000006 0.000000120 -0.000000241 4 8 -0.000000075 0.000000381 0.000000066 5 7 -0.000000052 -0.000000363 0.000000887 6 7 0.000000145 -0.000000023 -0.000000370 7 7 -0.000000453 -0.000000279 0.000000668 8 7 -0.000000482 -0.000000715 0.000001116 9 7 -0.000000082 0.000001158 0.000000293 10 6 0.000000110 -0.000000085 0.000000002 11 6 0.000000036 -0.000000019 -0.000000469 12 6 -0.000000087 -0.000000339 0.000000314 13 6 -0.000000040 0.000000027 -0.000000241 14 6 0.000000171 0.000000145 -0.000000965 15 6 0.000000099 -0.000000335 -0.000000337 16 6 -0.000000006 -0.000000547 0.000000174 17 6 -0.000000016 0.000000478 -0.000000046 18 6 -0.000000093 -0.000000358 -0.000000389 19 6 0.000000252 -0.000000361 -0.000000137 20 6 -0.000000093 0.000000497 -0.000000050 21 6 0.000000073 -0.000000612 0.000001287 22 6 0.000000238 -0.000000658 -0.000000426 23 6 0.000000018 0.000000146 -0.000000447 24 6 0.000000106 0.000000023 -0.000000165 25 6 0.000000104 0.000000380 0.000002088 26 6 0.000000170 -0.000000206 -0.000000275 27 6 -0.000000017 0.000000632 -0.000000206 28 6 -0.000000059 0.000000074 -0.000000079 29 6 0.000000034 0.000000815 0.000000113 30 6 0.000000018 0.000000625 -0.000000052 31 6 -0.000000204 0.000000859 0.000000191 32 1 0.000000135 -0.000000437 -0.000000740 33 1 -0.000000043 -0.000000426 0.000000453 34 1 -0.000000033 -0.000000915 0.000000224 35 1 0.000000099 0.000000674 -0.000000754 36 1 0.000000114 0.000000438 -0.000000944 37 1 0.000000153 0.000000241 -0.000001272 38 1 -0.000000101 0.000000477 0.000000594 39 1 -0.000000011 0.000000785 0.000000117 40 1 0.000000058 -0.000000732 -0.000000396 41 1 -0.000000041 0.000000882 -0.000000003 42 1 -0.000000142 -0.000001046 0.000001006 43 1 0.000000130 -0.000001003 -0.000000536 44 1 -0.000000270 0.000000216 0.000001779 45 1 0.000000071 -0.000000564 -0.000000442 46 1 -0.000000025 0.000000696 -0.000000046 47 1 0.000000031 -0.000000054 -0.000000181 48 1 -0.000000096 0.000001230 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002088 RMS 0.000000522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000059 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= -1.82D-12 DEPred=-1.88D-11 R= 9.66D-02 Trust test= 9.66D-02 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-8.09588464D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390894D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 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 0.000040 0.000004 NO Predicted change in Energy=-2.132380D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726744 2.571931 2 9 0 -3.562983 -1.071724 1.753733 3 9 0 -7.004194 -1.083818 -1.411491 4 8 0 -0.860877 0.258418 -1.269413 5 7 0 -2.103433 2.031830 0.710575 6 7 0 1.541892 -1.033036 0.241345 7 7 0 -1.798953 2.729491 -0.403100 8 7 0 -3.482864 3.731127 0.711409 9 7 0 8.620897 0.986248 -1.665581 10 6 0 -1.547673 -0.221135 -0.144941 11 6 0 -0.889171 -1.576773 0.259132 12 6 0 -1.407271 0.798714 1.007972 13 6 0 -3.027267 -0.455960 -0.471874 14 6 0 -0.801488 -2.524481 -0.938165 15 6 0 0.471839 -1.400773 0.874598 16 6 0 -3.961824 -0.867178 0.477997 17 6 0 -3.505989 -0.269882 -1.770081 18 6 0 2.641010 -0.979587 1.066897 19 6 0 -5.299326 -1.084660 0.194712 20 6 0 -4.839766 -0.476107 -2.105832 21 6 0 -3.110395 2.639884 1.357012 22 6 0 2.392177 -1.322889 2.372483 23 6 0 -5.716760 -0.880292 -1.111853 24 6 0 3.933571 -0.568409 0.501219 25 6 0 -2.655835 3.736682 -0.357997 26 6 0 5.117449 -0.612718 1.250853 27 6 0 3.990419 -0.117227 -0.824679 28 6 0 6.322800 -0.213583 0.698916 29 6 0 5.191536 0.283523 -1.386914 30 6 0 6.367414 0.238951 -0.627052 31 6 0 7.609973 0.651038 -1.200501 32 1 0 -1.538715 -2.019648 1.021257 33 1 0 -0.345887 1.022461 1.144158 34 1 0 -1.815367 0.405586 1.939291 35 1 0 -0.137771 -2.107004 -1.696572 36 1 0 -1.789404 -2.680588 -1.379117 37 1 0 -0.406972 -3.493565 -0.621790 38 1 0 -1.036868 1.216790 -1.329818 39 1 0 -2.794843 0.038100 -2.528392 40 1 0 -5.988628 -1.401942 0.967915 41 1 0 -5.200521 -0.328861 -3.117458 42 1 0 -3.527665 2.261449 2.279961 43 1 0 3.074636 -1.355157 3.209621 44 1 0 -2.674797 4.499366 -1.124220 45 1 0 5.104022 -0.969978 2.275518 46 1 0 3.073655 -0.085940 -1.403035 47 1 0 7.234552 -0.252401 1.285444 48 1 0 5.227021 0.633221 -2.413304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429019 0.000000 3 F 8.732539 4.675545 0.000000 4 O 4.610897 4.267325 6.289843 0.000000 5 N 5.067346 3.584761 6.182870 2.934159 0.000000 6 N 2.560373 5.324336 8.704598 3.118259 4.785601 7 N 5.929277 4.713064 6.530905 2.781490 1.348967 8 N 7.147342 4.915307 6.331680 4.781023 2.188708 9 N 9.349953 12.820838 15.763667 9.517916 11.034067 10 C 3.857822 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358262 2.388551 3.834090 12 C 3.665475 2.949880 6.381479 2.403529 1.446949 13 C 5.007368 2.370545 4.134372 2.416537 2.905298 14 C 3.915875 4.121004 6.385382 2.803173 5.017308 15 C 1.749067 4.142576 7.824176 3.020899 4.294379 16 C 5.218506 1.352190 3.587912 3.733133 3.451370 17 C 6.245476 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242576 9.959077 4.387962 5.630749 19 C 6.522253 2.333582 2.342320 4.862854 4.493591 20 C 7.387965 4.108672 2.352906 4.131668 4.659337 21 C 5.947340 3.760088 6.057412 4.198788 1.342230 22 C 1.712244 5.992484 10.132493 5.132865 5.850350 23 C 7.481950 3.589845 1.337420 4.990098 4.985763 24 C 3.978311 7.617115 11.115701 5.177404 6.576511 25 C 7.068721 5.329455 6.576875 4.018815 2.086508 26 C 4.705983 8.707093 12.419510 6.546068 7.708870 27 C 4.969022 8.038231 11.052609 4.886100 6.641573 28 C 6.079707 9.978865 13.521091 7.463399 8.720288 29 C 6.287104 9.399040 12.272166 6.053606 7.789263 30 C 6.764803 10.295572 13.459754 7.256804 8.761217 31 C 8.190137 11.684620 14.718292 8.480224 9.995452 32 H 2.772005 2.352178 6.055205 3.300942 4.102427 33 H 3.282733 3.886760 7.436451 2.583467 2.072628 34 H 3.387947 2.295874 6.353738 3.350894 2.058493 35 H 4.374428 4.970764 6.948090 2.510094 5.175726 36 H 4.787451 3.943193 5.453875 3.084145 5.164524 37 H 3.825912 4.633446 7.067803 3.834426 5.931540 38 H 5.200591 4.596394 6.395971 0.976268 2.442347 39 H 6.451727 4.489805 4.497199 2.318144 3.865737 40 H 6.925028 2.571052 2.606559 5.835774 5.191507 41 H 8.343611 5.192482 2.594902 4.753175 5.460646 42 H 5.848583 3.374642 6.074857 4.870518 2.131697 43 H 2.448293 6.801318 11.091038 6.176864 6.673029 44 H 8.005526 6.333130 7.070937 4.614870 3.127565 45 H 4.438825 8.683294 12.657642 7.046667 7.962871 46 H 4.892590 7.414980 10.127136 3.951833 5.979511 47 H 6.782687 10.838696 14.515736 8.504364 9.630480 48 H 7.110079 9.875991 12.391710 6.205761 8.090135 6 7 8 9 10 6 N 0.000000 7 N 5.072786 0.000000 8 N 6.940201 2.254099 0.000000 9 N 7.604354 10.639832 12.636672 0.000000 10 C 3.217734 2.972538 4.483155 10.352292 0.000000 11 C 2.491191 4.450860 5.924998 10.035686 1.560337 12 C 3.555360 2.423311 3.604869 10.380135 1.545644 13 C 4.660355 3.414760 4.374863 11.797654 1.533371 14 C 3.017794 5.374519 7.003107 10.081453 2.547822 15 C 1.296632 4.883451 6.480950 8.863269 2.551359 16 C 5.511297 4.288400 4.629071 12.897868 2.575567 17 C 5.487198 3.711988 4.708122 12.192217 2.545282 18 C 1.375665 5.969205 7.734276 6.862215 4.425931 19 C 6.841572 5.211309 5.172844 14.195843 3.864704 20 C 6.822388 4.735157 5.242028 13.547021 3.840311 21 C 6.031486 2.196794 1.321494 12.226765 3.589345 22 C 2.312736 6.456873 7.925803 7.773996 4.803510 23 C 7.385289 5.374205 5.438729 14.469243 4.330207 24 C 2.450213 6.675010 8.575179 5.392866 5.530114 25 C 6.382032 1.323146 1.351902 11.680725 4.115548 26 C 3.739035 7.857642 9.650149 4.830779 6.820955 27 C 2.823190 6.465165 8.545136 4.833850 5.580619 28 C 4.872162 8.708558 10.569387 3.508802 7.915586 29 C 4.207666 7.471116 9.567348 3.511694 6.871253 30 C 5.065346 8.540638 10.536354 2.591367 7.943092 31 C 6.460390 9.668697 11.670192 1.162168 9.259448 32 H 3.327432 4.964961 6.078416 10.930335 2.143536 33 H 2.933232 2.723849 4.167105 9.396763 2.156988 34 H 4.027883 3.299636 3.917584 11.056576 2.192821 35 H 2.780323 5.274873 7.146454 9.288888 2.819909 36 H 4.054363 5.497423 6.953287 11.040930 2.762342 37 H 3.255345 6.380585 7.964591 10.132159 3.498196 38 H 3.765670 1.930763 4.058497 9.666350 1.931964 39 H 5.256048 3.571030 4.960659 11.487496 2.702495 40 H 7.574478 6.041672 5.717783 15.035856 4.728090 41 H 7.565550 5.319015 5.839013 13.959551 4.710707 42 H 6.380438 3.225884 2.149958 12.836705 3.995465 43 H 3.356149 7.313547 8.666727 7.746663 5.822786 44 H 7.088914 2.102278 2.147719 11.841780 4.951012 45 H 4.102513 8.277205 9.913700 5.632716 7.117895 46 H 2.438704 5.715665 7.875838 5.656006 4.791425 47 H 5.840027 9.661628 11.448188 3.487801 8.898002 48 H 4.837743 7.602603 9.758225 3.493153 7.195268 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074134 0.000000 15 C 1.504035 2.895961 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839257 4.483233 17 C 3.559973 3.641991 1.396117 3.617959 4.908804 18 C 3.670325 4.422036 5.896724 4.272910 2.218035 19 C 4.437994 4.399612 2.449868 4.856649 5.819666 20 C 4.734103 4.806555 2.440365 4.676214 6.160448 21 C 4.890743 2.532265 3.596663 6.104880 5.421442 22 C 3.911260 4.560581 6.181610 4.754336 2.436683 23 C 5.066587 5.087673 2.796963 5.185887 6.520402 24 C 4.932975 5.536282 7.029425 5.321544 3.579921 25 C 5.633360 3.472238 4.210603 6.555712 6.139632 26 C 6.163797 6.680053 8.326389 6.593971 4.726975 27 C 5.207237 5.773440 7.034709 5.363779 4.112839 28 C 7.352838 7.802196 9.426200 7.666536 5.972774 29 C 6.568498 7.038832 8.302581 6.633446 5.497893 30 C 7.532609 7.964444 9.421625 7.689377 6.300910 31 C 8.906689 9.284926 10.719478 8.994744 7.711610 32 H 1.094934 2.821457 2.624947 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138169 2.571654 34 H 2.758717 1.090160 2.832787 4.230012 3.102872 35 H 2.161141 4.167660 3.546128 1.090867 2.735198 36 H 2.170873 4.236716 2.702658 1.093063 3.439532 37 H 2.163939 4.698977 4.014407 1.093096 2.718688 38 H 3.217230 2.403590 2.737855 3.769072 3.739958 39 H 3.742952 3.874244 2.127765 3.615122 4.931725 40 H 5.151446 5.082649 3.426008 5.639118 6.461140 41 H 5.616616 5.716585 3.426120 5.377876 7.018630 42 H 5.077139 2.872911 3.899654 6.379146 5.602048 43 H 4.946339 5.438191 7.182979 5.796188 3.496994 44 H 6.482405 4.455074 5.010493 7.271749 6.979128 45 H 6.352352 6.865267 8.598270 6.900673 4.858527 46 H 4.548558 5.164714 6.182656 4.602100 3.699440 47 H 8.294706 8.709933 10.413190 8.642032 6.871815 48 H 7.030917 7.466348 8.549195 6.963479 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629996 6.807181 0.000000 19 C 1.384363 2.782145 7.988785 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714443 4.289749 6.801720 4.473767 4.969046 22 C 6.646058 7.284094 1.372708 7.997416 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901080 7.784278 1.469617 9.252397 9.152961 25 C 4.857985 4.332355 7.233953 5.526198 5.056884 26 C 9.115660 9.143701 2.510216 10.480810 10.508670 27 C 8.093056 7.557329 2.478433 9.395448 8.929856 28 C 10.307739 10.134309 3.778591 11.665625 11.512533 29 C 9.412014 8.723532 3.757901 10.697273 10.085678 30 C 10.446905 9.952363 4.270877 11.770305 11.326915 31 C 11.791048 11.168578 5.700055 13.099972 12.533399 32 H 2.737659 3.837110 4.307425 3.962269 4.801890 33 H 4.133946 4.488785 3.596626 5.466074 5.744832 34 H 2.891814 4.132058 4.747533 4.171614 5.127124 35 H 4.570482 3.837358 4.077923 5.591404 4.993604 36 H 3.384779 2.985133 5.339003 4.164550 3.833087 37 H 4.554603 4.616775 4.296736 5.514039 5.563910 38 H 4.020757 2.915577 4.908676 5.078328 4.234399 39 H 3.349589 1.084259 6.596233 3.866306 2.150506 40 H 2.152655 3.865446 8.640534 1.083350 3.409542 41 H 3.840761 2.165719 8.911895 3.398744 1.084071 42 H 3.636465 4.776081 7.073074 4.322440 5.333949 43 H 7.563840 8.323454 2.218187 8.904274 9.574161 44 H 5.746593 4.884030 7.942147 6.309444 5.514163 45 H 9.242901 9.538831 2.743590 10.610022 10.877457 46 H 7.324383 6.592441 2.662021 8.582369 7.954144 47 H 11.242275 11.166726 4.655877 12.608745 12.543523 48 H 9.749138 8.803113 4.626057 10.979838 10.132391 21 22 23 24 25 21 C 0.000000 22 C 6.856607 0.000000 23 C 5.027929 8.836931 0.000000 24 C 7.787360 2.539047 9.789186 0.000000 25 C 2.085868 7.650961 5.590528 7.917849 0.000000 26 C 8.848057 3.031419 11.092072 1.401956 9.051498 27 C 7.923572 3.772246 9.741358 1.401714 7.696953 28 C 9.877273 4.413749 12.193211 2.423510 9.865979 29 C 9.055585 4.954799 10.973652 2.423491 8.635056 30 C 9.976465 5.219105 12.145575 2.801503 9.681195 31 C 11.199226 6.624801 13.414717 4.230701 10.752573 32 H 4.928910 4.214641 4.827458 5.685283 6.023756 33 H 3.209964 3.808733 6.128322 4.610640 3.867728 34 H 2.647307 4.569323 5.117014 6.005581 4.132810 35 H 6.379171 4.855171 5.742111 4.875796 6.502392 36 H 6.126895 5.779574 4.328581 6.383526 6.555512 37 H 6.988802 4.638183 5.938283 5.353317 7.576505 38 H 3.680185 5.649367 5.132899 5.589713 3.148864 39 H 4.686707 7.264713 3.374555 7.403915 4.290623 40 H 4.977145 8.498056 2.161357 9.968079 6.266658 41 H 5.762200 9.422134 2.143135 9.827707 5.533415 42 H 1.081279 6.921023 5.115377 8.175699 3.145668 43 H 7.592571 1.080552 9.807614 2.948251 8.455355 44 H 3.131122 8.473476 6.180163 8.484981 1.081269 45 H 9.019502 2.736430 11.338944 2.163181 9.450049 46 H 7.300031 4.031004 8.831035 2.144392 6.966462 47 H 10.741897 5.077025 13.186271 3.407542 10.790432 48 H 9.367736 5.896309 11.124335 3.407547 8.717521 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429199 32 H 6.807105 6.131721 8.072744 7.510004 8.386004 33 H 5.703791 4.896811 6.796869 6.133140 6.987094 34 H 7.040939 6.451358 8.255402 7.757269 8.577400 35 H 6.207861 4.664908 7.145795 5.849104 6.997486 36 H 7.674467 6.347013 8.729960 7.584164 8.696149 37 H 6.505790 5.547781 7.602130 6.796698 7.734598 38 H 6.919724 5.225742 7.767010 6.298195 7.501563 39 H 8.792646 6.997610 9.675241 8.071274 9.359616 40 H 11.137678 10.219846 12.371573 11.549115 12.566154 41 H 11.208176 9.474967 12.139395 10.552944 11.846588 42 H 9.168309 8.474578 10.278966 9.663468 10.509701 43 H 2.925931 4.318183 4.261150 5.319273 5.301286 44 H 9.617352 8.113430 10.319518 8.928691 10.007991 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302475 3.269919 0.000000 34 H 9.937584 2.607889 1.781051 0.000000 35 H 8.238957 3.058901 4.231621 4.727256 0.000000 36 H 9.973963 2.502295 4.707784 4.531774 1.776984 37 H 9.043453 2.480499 4.849412 4.872996 1.774874 38 H 8.666294 4.031617 2.576000 3.457049 3.462729 39 H 10.507102 4.290943 4.522608 4.588531 3.514745 40 H 13.922596 4.492898 6.144047 4.650466 6.467545 41 H 12.990138 5.778974 6.599614 6.129387 5.550869 42 H 11.779389 4.885493 3.598451 2.547989 6.810843 43 H 6.636511 5.149126 4.649644 5.350335 5.912324 44 H 10.981436 6.956385 4.760065 5.184858 7.099874 45 H 4.581505 6.841121 5.911962 7.062802 6.674333 46 H 4.600254 5.557912 4.405680 5.942666 3.805801 47 H 2.671529 8.953388 7.688191 9.097334 8.165973 48 H 2.673887 8.037979 6.623016 8.282037 6.066591 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969672 4.804739 0.000000 39 H 3.118173 4.670087 2.432359 0.000000 40 H 4.977647 6.169030 6.054524 4.949560 0.000000 41 H 4.493124 6.262732 4.787557 2.503785 4.296846 42 H 6.390158 7.160940 4.508424 5.347950 4.604154 43 H 6.817050 5.601258 6.642732 8.325669 9.336498 44 H 7.238828 8.323605 3.674287 4.678569 7.084062 45 H 7.987607 6.718180 7.449224 9.299777 11.177804 46 H 5.511998 4.933257 4.312640 5.976712 9.459294 47 H 9.717395 8.516782 8.798551 10.733988 13.276850 48 H 7.828225 7.209838 6.383635 8.044733 11.889714 41 42 43 44 45 41 H 0.000000 42 H 6.216131 0.000000 43 H 10.467255 7.585149 0.000000 44 H 5.802073 4.162224 9.279741 0.000000 45 H 11.648125 9.216732 2.267007 10.098612 0.000000 46 H 8.453416 7.915309 4.784090 7.358496 4.293678 47 H 13.191756 11.096567 4.714173 11.250820 2.456485 48 H 10.495478 10.065902 6.340639 8.890868 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757724 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740720097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3495 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3070. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3495 3070. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000148 -0.000000748 -0.000000403 2 9 0.000000135 -0.000000922 -0.000000118 3 9 0.000000059 0.000000130 -0.000000285 4 8 0.000000004 0.000000476 0.000000235 5 7 -0.000000199 -0.000000446 0.000000789 6 7 -0.000000023 0.000000047 -0.000000382 7 7 0.000000204 0.000000456 0.000001639 8 7 0.000000171 -0.000000157 0.000002017 9 7 -0.000000098 0.000001111 0.000000254 10 6 -0.000000104 0.000000008 -0.000000047 11 6 0.000000146 -0.000000294 -0.000000637 12 6 0.000000016 -0.000000618 0.000000421 13 6 0.000000062 -0.000000033 0.000000088 14 6 0.000000078 0.000000466 -0.000000859 15 6 0.000000097 -0.000000322 -0.000000677 16 6 0.000000115 -0.000000290 -0.000000624 17 6 -0.000000020 0.000000456 0.000000027 18 6 0.000000233 -0.000000145 -0.000000369 19 6 -0.000000130 -0.000000415 -0.000000445 20 6 0.000000067 0.000000537 -0.000000086 21 6 -0.000000396 -0.000000828 0.000000862 22 6 -0.000000019 -0.000000912 -0.000000601 23 6 0.000000040 0.000000022 0.000000056 24 6 -0.000000040 0.000000050 -0.000000316 25 6 -0.000000707 -0.000000542 0.000000797 26 6 -0.000000081 -0.000000157 -0.000000283 27 6 -0.000000007 0.000000452 0.000000069 28 6 0.000000092 0.000000122 -0.000000204 29 6 -0.000000133 0.000000840 0.000000007 30 6 -0.000000083 0.000000590 0.000000103 31 6 0.000000090 0.000000941 0.000000131 32 1 0.000000119 -0.000000526 -0.000000671 33 1 -0.000000048 -0.000000498 0.000000414 34 1 0.000000038 -0.000000785 0.000000222 35 1 0.000000081 0.000000596 -0.000000771 36 1 0.000000144 0.000000394 -0.000000965 37 1 0.000000225 0.000000177 -0.000001302 38 1 -0.000000101 0.000000402 0.000000445 39 1 -0.000000086 0.000000809 0.000000075 40 1 0.000000129 -0.000000712 -0.000000403 41 1 -0.000000034 0.000000880 -0.000000005 42 1 -0.000000057 -0.000001111 0.000000903 43 1 0.000000121 -0.000001098 -0.000000520 44 1 -0.000000300 0.000000329 0.000001817 45 1 0.000000107 -0.000000582 -0.000000387 46 1 -0.000000021 0.000000726 -0.000000043 47 1 0.000000033 -0.000000089 -0.000000167 48 1 -0.000000067 0.000001213 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002017 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000068 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -3.91D-11 DEPred=-2.13D-11 R= 1.83D+00 Trust test= 1.83D+00 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.12753153D-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= 2.34390884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 -0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 -0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 -0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 0.00000 0.00000 0.00000 0.00000 1.94474 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18966 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 -0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05250 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 -0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 0.00000 0.00000 1.92864 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92267 0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A59 2.25213 -0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 A61 2.08619 -0.00000 0.00000 -0.00000 -0.00000 2.08619 A62 2.12735 -0.00000 0.00000 -0.00000 -0.00000 2.12735 A63 2.12710 0.00000 0.00000 0.00000 0.00000 2.12710 A64 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A66 2.00426 -0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A68 2.15643 -0.00000 0.00000 -0.00000 -0.00000 2.15643 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A71 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A72 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07087 -0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 -0.00000 0.00000 -0.00000 -0.00000 2.10384 A75 2.09194 -0.00000 0.00000 0.00000 0.00000 2.09194 A76 2.10118 -0.00000 0.00000 -0.00000 -0.00000 2.10118 A77 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 3.12695 -0.00000 0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D5 -2.79238 -0.00000 0.00000 -0.00000 -0.00000 -2.79238 D6 -0.71241 -0.00000 0.00000 -0.00000 -0.00000 -0.71241 D7 1.41114 -0.00000 0.00000 -0.00000 -0.00000 1.41114 D8 3.10118 -0.00000 0.00000 -0.00002 -0.00002 3.10117 D9 0.00208 -0.00000 0.00000 -0.00001 -0.00001 0.00207 D10 -0.99655 -0.00000 0.00000 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-0.00000 -0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.540369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726677 2.571947 2 9 0 -3.562992 -1.071737 1.753724 3 9 0 -7.004175 -1.083849 -1.411532 4 8 0 -0.860874 0.258456 -1.269389 5 7 0 -2.103469 2.031835 0.710604 6 7 0 1.541901 -1.033020 0.241348 7 7 0 -1.798982 2.729515 -0.403057 8 7 0 -3.482938 3.731101 0.711430 9 7 0 8.620928 0.986148 -1.665620 10 6 0 -1.547675 -0.221115 -0.144927 11 6 0 -0.889162 -1.576750 0.259138 12 6 0 -1.407292 0.798726 1.007996 13 6 0 -3.027263 -0.455952 -0.471874 14 6 0 -0.801470 -2.524450 -0.938165 15 6 0 0.471845 -1.400741 0.874606 16 6 0 -3.961824 -0.867187 0.477985 17 6 0 -3.505976 -0.269870 -1.770084 18 6 0 2.641018 -0.979562 1.066900 19 6 0 -5.299322 -1.084682 0.194687 20 6 0 -4.839748 -0.476108 -2.105849 21 6 0 -3.110459 2.639858 1.357026 22 6 0 2.392181 -1.322838 2.372492 23 6 0 -5.716746 -0.880310 -1.111880 24 6 0 3.933583 -0.568407 0.501215 25 6 0 -2.655894 3.736681 -0.357965 26 6 0 5.117460 -0.612712 1.250850 27 6 0 3.990436 -0.117253 -0.824692 28 6 0 6.322816 -0.213602 0.698905 29 6 0 5.191558 0.283472 -1.386935 30 6 0 6.367436 0.238902 -0.627073 31 6 0 7.610000 0.650961 -1.200531 32 1 0 -1.538703 -2.019635 1.021260 33 1 0 -0.345911 1.022486 1.144188 34 1 0 -1.815387 0.405587 1.939311 35 1 0 -0.137760 -2.106960 -1.696572 36 1 0 -1.789385 -2.680568 -1.379115 37 1 0 -0.406939 -3.493530 -0.621797 38 1 0 -1.036876 1.216826 -1.329789 39 1 0 -2.794828 0.038126 -2.528388 40 1 0 -5.988626 -1.401977 0.967882 41 1 0 -5.200495 -0.328859 -3.117476 42 1 0 -3.527737 2.261403 2.279964 43 1 0 3.074639 -1.355097 3.209632 44 1 0 -2.674858 4.499373 -1.124180 45 1 0 5.104030 -0.969950 2.275523 46 1 0 3.073673 -0.085969 -1.403049 47 1 0 7.234567 -0.252419 1.285434 48 1 0 5.227047 0.633147 -2.413334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732541 4.675546 0.000000 4 O 4.610876 4.267325 6.289843 0.000000 5 N 5.067315 3.584755 6.182869 2.934159 0.000000 6 N 2.560374 5.324351 8.704596 3.118262 4.785630 7 N 5.929244 4.713062 6.530911 2.781495 1.348967 8 N 7.147314 4.915286 6.331652 4.781018 2.188708 9 N 9.349954 12.820870 15.763669 9.517936 11.034155 10 C 3.857807 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358260 2.388550 3.834090 12 C 3.665446 2.949879 6.381481 2.403527 1.446949 13 C 5.007361 2.370545 4.134373 2.416537 2.905294 14 C 3.915890 4.121000 6.385370 2.803177 5.017307 15 C 1.749068 4.142584 7.824175 3.020891 4.294382 16 C 5.218506 1.352190 3.587912 3.733132 3.451365 17 C 6.245468 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242592 9.959078 4.387958 5.630773 19 C 6.522256 2.333582 2.342320 4.862855 4.493587 20 C 7.387960 4.108671 2.352906 4.131669 4.659336 21 C 5.947313 3.760066 6.057386 4.198781 1.342230 22 C 1.712244 5.992497 10.132495 5.132850 5.850348 23 C 7.481950 3.589845 1.337420 4.990099 4.985761 24 C 3.978312 7.617136 11.115702 5.177408 6.576556 25 C 7.068691 5.329441 6.576858 4.018811 2.086508 26 C 4.705983 8.707114 12.419512 6.546069 7.708911 27 C 4.969022 8.038255 11.052609 4.886115 6.641641 28 C 6.079708 9.978890 13.521093 7.463405 8.720344 29 C 6.287104 9.399067 12.272166 6.053624 7.789342 30 C 6.764804 10.295599 13.459755 7.256818 8.761291 31 C 8.190138 11.684650 14.718294 8.480242 9.995535 32 H 2.772009 2.352182 6.055209 3.300943 4.102423 33 H 3.282699 3.886761 7.436452 2.583463 2.072628 34 H 3.387920 2.295877 6.353745 3.350894 2.058493 35 H 4.374443 4.970758 6.948068 2.510093 5.175725 36 H 4.787462 3.943183 5.453860 3.084158 5.164524 37 H 3.825936 4.633448 7.067797 3.834426 5.931539 38 H 5.200566 4.596393 6.395971 0.976267 2.442348 39 H 6.451716 4.489805 4.497198 2.318146 3.865737 40 H 6.925033 2.571051 2.606560 5.835774 5.191503 41 H 8.343606 5.192482 2.594902 4.753176 5.460645 42 H 5.848560 3.374610 6.074822 4.870509 2.131696 43 H 2.448292 6.801331 11.091042 6.176847 6.673024 44 H 8.005495 6.333118 7.070921 4.614868 3.127565 45 H 4.438825 8.683312 12.657645 7.046663 7.962897 46 H 4.892590 7.415004 10.127135 3.951855 5.979584 47 H 6.782687 10.838720 14.515739 8.504368 9.630533 48 H 7.110080 9.876020 12.391709 6.205786 8.090227 6 7 8 9 10 6 N 0.000000 7 N 5.072813 0.000000 8 N 6.940233 2.254099 0.000000 9 N 7.604353 10.639921 12.636800 0.000000 10 C 3.217744 2.972542 4.483146 10.352317 0.000000 11 C 2.491190 4.450864 5.924991 10.035684 1.560337 12 C 3.555388 2.423311 3.604869 10.380199 1.545644 13 C 4.660360 3.414763 4.374844 11.797671 1.533370 14 C 3.017780 5.374525 7.003096 10.081422 2.547822 15 C 1.296631 4.883451 6.480952 8.863269 2.551358 16 C 5.511305 4.288401 4.629047 12.897889 2.575567 17 C 5.487196 3.711995 4.708100 12.192223 2.545281 18 C 1.375665 5.969223 7.734309 6.862216 4.425937 19 C 6.841577 5.211313 5.172818 14.195859 3.864704 20 C 6.822384 4.735164 5.242003 13.547021 3.840310 21 C 6.031519 2.196793 1.321494 12.226879 3.589334 22 C 2.312736 6.456863 7.925810 7.773998 4.803505 23 C 7.385289 5.374211 5.438701 14.469249 4.330206 24 C 2.450212 6.675050 8.575240 5.392867 5.530127 25 C 6.382061 1.323146 1.351902 11.680843 4.115542 26 C 3.739035 7.857675 9.650209 4.830780 6.820966 27 C 2.823189 6.465232 8.545223 4.833850 5.580640 28 C 4.872161 8.708608 10.569468 3.508803 7.915601 29 C 4.207666 7.471197 9.567453 3.511695 6.871277 30 C 5.065346 8.540709 10.536456 2.591367 7.943114 31 C 6.460389 9.668779 11.670310 1.162168 9.259472 32 H 3.327430 4.964963 6.078406 10.930332 2.143536 33 H 2.933268 2.723845 4.167111 9.396837 2.156988 34 H 4.027909 3.299636 3.917584 11.056638 2.192823 35 H 2.780313 5.274877 7.146442 9.288858 2.819906 36 H 4.054353 5.497434 6.953272 11.040902 2.762345 37 H 3.255319 6.380589 7.964581 10.132100 3.498197 38 H 3.765682 1.930769 4.058494 9.666393 1.931965 39 H 5.256045 3.571039 4.960643 11.487497 2.702495 40 H 7.574484 6.041674 5.717756 15.035875 4.728089 41 H 7.565543 5.319024 5.838989 13.959544 4.710706 42 H 6.380470 3.225883 2.149958 12.836820 3.995451 43 H 3.356148 7.313532 8.666732 7.746666 5.822780 44 H 7.088942 2.102279 2.147719 11.841904 4.951009 45 H 4.102513 8.277222 9.913743 5.632717 7.117901 46 H 2.438704 5.715742 7.875925 5.656006 4.791450 47 H 5.840026 9.661674 11.448268 3.487802 8.898016 48 H 4.837742 7.602700 9.758345 3.493153 7.195296 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074129 0.000000 15 C 1.504035 2.895964 3.866445 2.483986 0.000000 16 C 3.161111 3.095450 1.394543 3.839250 4.483237 17 C 3.559971 3.641992 1.396117 3.617952 4.908800 18 C 3.670325 4.422057 5.896728 4.272902 2.218035 19 C 4.437994 4.399613 2.449868 4.856640 5.819669 20 C 4.734100 4.806557 2.440365 4.676204 6.160445 21 C 4.890736 2.532265 3.596642 6.104867 5.421446 22 C 3.911260 4.560579 6.181609 4.754338 2.436683 23 C 5.066585 5.087674 2.796963 5.185876 6.520401 24 C 4.932974 5.536319 7.029433 5.321527 3.579920 25 C 5.633356 3.472238 4.210589 6.555706 6.139633 26 C 6.163796 6.680084 8.326396 6.593957 4.726975 27 C 5.207235 5.773494 7.034721 5.363752 4.112838 28 C 7.352836 7.802238 9.426210 7.666516 5.972774 29 C 6.568496 7.038892 8.302596 6.633415 5.497893 30 C 7.532608 7.964499 9.421639 7.689350 6.300909 31 C 8.906688 9.284987 10.719494 8.994715 7.711610 32 H 1.094934 2.821455 2.624951 2.153531 2.108754 33 H 2.799011 1.093227 3.462237 4.138173 2.571659 34 H 2.758719 1.090160 2.832791 4.230012 3.102878 35 H 2.161141 4.167662 3.546116 1.090867 2.735200 36 H 2.170873 4.236718 2.702655 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718685 38 H 3.217230 2.403591 2.737854 3.769075 3.739953 39 H 3.742951 3.874245 2.127766 3.615118 4.931719 40 H 5.151446 5.082649 3.426008 5.639108 6.461144 41 H 5.616613 5.716586 3.426120 5.377865 7.018625 42 H 5.077127 2.872910 3.899628 6.379127 5.602052 43 H 4.946339 5.438185 7.182977 5.796191 3.496994 44 H 6.482403 4.455074 5.010483 7.271745 6.979128 45 H 6.352351 6.865286 8.598274 6.900666 4.858527 46 H 4.548556 5.164772 6.182670 4.602070 3.699439 47 H 8.294704 8.709972 10.413199 8.642014 6.871814 48 H 7.030915 7.466415 8.549212 6.963444 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630006 6.807179 0.000000 19 C 1.384363 2.782145 7.988792 0.000000 20 C 2.756790 1.390762 8.141355 2.423641 0.000000 21 C 3.714418 4.289728 6.801754 4.473740 4.969023 22 C 6.646064 7.284088 1.372708 7.997423 8.548292 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901093 7.784277 1.469616 9.252407 9.152958 25 C 4.857969 4.332340 7.233980 5.526181 5.056867 26 C 9.115673 9.143700 2.510216 10.480820 10.508667 27 C 8.093072 7.557332 2.478433 9.395459 8.929854 28 C 10.307755 10.134310 3.778591 11.665638 11.512532 29 C 9.412032 8.723536 3.757900 10.697286 10.085677 30 C 10.446923 9.952366 4.270877 11.770318 11.326914 31 C 11.791069 11.168583 5.700055 13.099987 12.533400 32 H 2.737664 3.837114 4.307424 3.962274 4.801894 33 H 4.133947 4.488784 3.596653 5.466076 5.744832 34 H 2.891819 4.132063 4.747555 4.171620 5.127130 35 H 4.570470 3.837340 4.077918 5.591388 4.993583 36 H 3.384769 2.985131 5.338997 4.164535 3.833080 37 H 4.554602 4.616771 4.296717 5.514036 5.563905 38 H 4.020756 2.915576 4.908680 5.078328 4.234399 39 H 3.349589 1.084259 6.596227 3.866306 2.150505 40 H 2.152655 3.865446 8.640543 1.083350 3.409542 41 H 3.840760 2.165719 8.911888 3.398743 1.084071 42 H 3.636431 4.776055 7.073111 4.322404 5.333919 43 H 7.563846 8.323448 2.218187 8.904282 9.574157 44 H 5.746580 4.884018 7.942172 6.309429 5.514149 45 H 9.242912 9.538829 2.743591 10.610032 10.877455 46 H 7.324399 6.592445 2.662020 8.582379 7.954142 47 H 11.242290 11.166726 4.655877 12.608757 12.543521 48 H 9.749157 8.803119 4.626057 10.979851 10.132391 21 22 23 24 25 21 C 0.000000 22 C 6.856616 0.000000 23 C 5.027904 8.836933 0.000000 24 C 7.787419 2.539048 9.789188 0.000000 25 C 2.085868 7.650960 5.590511 7.917902 0.000000 26 C 8.848115 3.031420 11.092075 1.401956 9.051549 27 C 7.923652 3.772246 9.741361 1.401714 7.697035 28 C 9.877349 4.413750 12.193215 2.423510 9.866050 29 C 9.055681 4.954799 10.973656 2.423491 8.635156 30 C 9.976559 5.219106 12.145580 2.801503 9.681289 31 C 11.199332 6.624802 13.414723 4.230702 10.752681 32 H 4.928898 4.214642 4.827462 5.685282 6.023749 33 H 3.209971 3.808730 6.128323 4.610686 3.867730 34 H 2.647307 4.569325 5.117020 6.005617 4.132810 35 H 6.379159 4.855176 5.742091 4.875782 6.502384 36 H 6.126878 5.779575 4.328568 6.383513 6.555506 37 H 6.988791 4.638183 5.938278 5.353283 7.576500 38 H 3.680182 5.649354 5.132899 5.589731 3.148862 39 H 4.686691 7.264703 3.374555 7.403911 4.290611 40 H 4.977119 8.498066 2.161358 9.968091 6.266640 41 H 5.762178 9.422127 2.143135 9.827700 5.533399 42 H 1.081279 6.921038 5.115342 8.175760 3.145668 43 H 7.592578 1.080552 9.807616 2.948252 8.455351 44 H 3.131122 8.473473 6.180148 8.485034 1.081269 45 H 9.019544 2.736431 11.338947 2.163181 9.450082 46 H 7.300112 4.031004 8.831038 2.144392 6.966548 47 H 10.741972 5.077026 13.186276 3.407542 10.790500 48 H 9.367844 5.896310 11.124339 3.407547 8.717638 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807103 6.131719 8.072741 7.510001 8.386002 33 H 5.703830 4.896877 6.796920 6.133212 6.987160 34 H 7.040972 6.451407 8.255444 7.757325 8.577453 35 H 6.207852 4.664881 7.145780 5.849074 6.997462 36 H 7.674455 6.346992 8.729943 7.584138 8.696126 37 H 6.505760 5.547731 7.602091 6.796642 7.734548 38 H 6.919737 5.225778 7.767032 6.298237 7.501598 39 H 8.792641 6.997609 9.675238 8.071274 9.359615 40 H 11.137691 10.219859 12.371588 11.549130 12.566170 41 H 11.208169 9.474959 12.139388 10.552937 11.846581 42 H 9.168372 8.474657 10.279046 9.663563 10.509796 43 H 2.925932 4.318184 4.261152 5.319275 5.301287 44 H 9.617401 8.113512 10.319589 8.928794 10.008087 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302545 3.269918 0.000000 34 H 9.937642 2.607887 1.781051 0.000000 35 H 8.238930 3.058901 4.231628 4.727257 0.000000 36 H 9.973937 2.502293 4.707789 4.531774 1.776983 37 H 9.043398 2.480502 4.849415 4.872997 1.774873 38 H 8.666335 4.031618 2.575997 3.457051 3.462728 39 H 10.507103 4.290948 4.522607 4.588536 3.514728 40 H 13.922614 4.492901 6.144048 4.650471 6.467530 41 H 12.990131 5.778978 6.599613 6.129393 5.550846 42 H 11.779497 4.885476 3.598460 2.547987 6.810827 43 H 6.636513 5.149127 4.649637 5.350334 5.912330 44 H 10.981549 6.956381 4.760066 5.184858 7.099868 45 H 4.581505 6.841120 5.911986 7.062823 6.674331 46 H 4.600254 5.557910 4.405752 5.942719 3.805768 47 H 2.671529 8.953386 7.688237 9.097373 8.165960 48 H 2.673887 8.037976 6.623096 8.282099 6.066555 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969683 4.804739 0.000000 39 H 3.118179 4.670085 2.432359 0.000000 40 H 4.977631 6.169027 6.054523 4.949560 0.000000 41 H 4.493117 6.262726 4.787556 2.503784 4.296846 42 H 6.390132 7.160924 4.508419 5.347930 4.604116 43 H 6.817052 5.601261 6.642716 8.325658 9.336509 44 H 7.238826 8.323601 3.674286 4.678560 7.084046 45 H 7.987601 6.718162 7.449227 9.299771 11.177817 46 H 5.511974 4.933203 4.312685 5.976713 9.459305 47 H 9.717379 8.516745 8.798570 10.733984 13.276865 48 H 7.828195 7.209775 6.383688 8.044735 11.889729 41 42 43 44 45 41 H 0.000000 42 H 6.216102 0.000000 43 H 10.467249 7.585164 0.000000 44 H 5.802060 4.162224 9.279734 0.000000 45 H 11.648119 9.216781 2.267008 10.098642 0.000000 46 H 8.453409 7.915387 4.784090 7.358583 4.293677 47 H 13.191749 11.096647 4.714174 11.250888 2.456484 48 H 10.495470 10.066007 6.340640 8.890991 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757736 0.0628112 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1736318032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1619 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1473 492. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000153 -0.000001197 -0.000000876 2 9 0.000000034 -0.000000843 -0.000000495 3 9 0.000000011 0.000000120 -0.000000239 4 8 -0.000000093 0.000000382 0.000000070 5 7 0.000000003 -0.000000324 0.000000936 6 7 0.000000136 -0.000000105 -0.000000391 7 7 -0.000000673 -0.000000491 0.000000460 8 7 -0.000000747 -0.000000926 0.000000900 9 7 -0.000000085 0.000001158 0.000000297 10 6 0.000000103 -0.000000084 0.000000008 11 6 0.000000034 -0.000000020 -0.000000457 12 6 -0.000000089 -0.000000308 0.000000309 13 6 -0.000000033 0.000000032 -0.000000266 14 6 0.000000174 0.000000155 -0.000000954 15 6 0.000000063 -0.000000241 -0.000000322 16 6 -0.000000008 -0.000000537 0.000000145 17 6 -0.000000013 0.000000473 -0.000000032 18 6 -0.000000084 -0.000000379 -0.000000372 19 6 0.000000249 -0.000000361 -0.000000134 20 6 -0.000000086 0.000000495 -0.000000044 21 6 0.000000181 -0.000000525 0.000001371 22 6 0.000000228 -0.000000582 -0.000000396 23 6 0.000000015 0.000000149 -0.000000458 24 6 0.000000113 0.000000012 -0.000000174 25 6 0.000000438 0.000000657 0.000002375 26 6 0.000000189 -0.000000203 -0.000000272 27 6 -0.000000015 0.000000636 -0.000000215 28 6 -0.000000052 0.000000077 -0.000000099 29 6 0.000000050 0.000000819 0.000000122 30 6 0.000000026 0.000000622 -0.000000046 31 6 -0.000000224 0.000000855 0.000000197 32 1 0.000000146 -0.000000445 -0.000000745 33 1 -0.000000047 -0.000000417 0.000000452 34 1 -0.000000034 -0.000000907 0.000000222 35 1 0.000000099 0.000000674 -0.000000755 36 1 0.000000112 0.000000443 -0.000000943 37 1 0.000000151 0.000000241 -0.000001271 38 1 -0.000000094 0.000000491 0.000000590 39 1 -0.000000014 0.000000784 0.000000121 40 1 0.000000054 -0.000000733 -0.000000394 41 1 -0.000000041 0.000000881 -0.000000000 42 1 -0.000000144 -0.000001046 0.000001014 43 1 0.000000128 -0.000000992 -0.000000537 44 1 -0.000000280 0.000000199 0.000001773 45 1 0.000000069 -0.000000563 -0.000000438 46 1 -0.000000027 0.000000696 -0.000000046 47 1 0.000000023 -0.000000053 -0.000000185 48 1 -0.000000097 0.000001230 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002375 RMS 0.000000538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000559 RMS 0.000000079 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= 3.46D-11 DEPred=-2.54D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.67780228D-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= 2.34390893D-03 Quartic linear search produced a step of -0.80439. Iteration 1 RMS(Cart)= 0.00004266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 -0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 -0.00000 0.00000 3.23567 R3 2.55527 -0.00000 -0.00000 0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 -0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 -0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 -0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 -0.00000 0.00000 2.49726 R14 2.55472 -0.00000 -0.00000 0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 -0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 -0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 0.00000 2.84221 R21 2.06913 -0.00000 -0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 -0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 -0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 -0.00000 0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 -0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 -0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 -0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 -0.00000 0.00000 2.04723 R36 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 -0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 -0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 0.00000 2.64886 R42 2.04330 -0.00000 -0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 -0.00000 0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 -0.00000 0.00000 -0.00000 2.61807 R46 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 -0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 -0.00000 -0.00000 0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 -0.00000 0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 -0.00000 0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 -0.00000 0.00000 1.56185 A2 1.87241 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.133805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740238 -1.726753 2.571929 2 9 0 -3.562980 -1.071729 1.753732 3 9 0 -7.004196 -1.083819 -1.411487 4 8 0 -0.860878 0.258415 -1.269416 5 7 0 -2.103430 2.031830 0.710572 6 7 0 1.541889 -1.033030 0.241347 7 7 0 -1.798948 2.729490 -0.403102 8 7 0 -3.482853 3.731134 0.711410 9 7 0 8.620896 0.986247 -1.665581 10 6 0 -1.547673 -0.221137 -0.144943 11 6 0 -0.889171 -1.576774 0.259131 12 6 0 -1.407270 0.798713 1.007970 13 6 0 -3.027268 -0.455961 -0.471874 14 6 0 -0.801488 -2.524484 -0.938165 15 6 0 0.471838 -1.400774 0.874598 16 6 0 -3.961823 -0.867181 0.477997 17 6 0 -3.505992 -0.269881 -1.770080 18 6 0 2.641008 -0.979585 1.066898 19 6 0 -5.299326 -1.084663 0.194713 20 6 0 -4.839769 -0.476106 -2.105830 21 6 0 -3.110388 2.639888 1.357011 22 6 0 2.392177 -1.322896 2.372482 23 6 0 -5.716761 -0.880293 -1.111851 24 6 0 3.933569 -0.568405 0.501221 25 6 0 -2.655829 3.736682 -0.358001 26 6 0 5.117447 -0.612712 1.250856 27 6 0 3.990417 -0.117224 -0.824677 28 6 0 6.322798 -0.213577 0.698919 29 6 0 5.191534 0.283525 -1.386912 30 6 0 6.367412 0.238954 -0.627050 31 6 0 7.609971 0.651039 -1.200500 32 1 0 -1.538716 -2.019648 1.021256 33 1 0 -0.345886 1.022458 1.144158 34 1 0 -1.815369 0.405585 1.939288 35 1 0 -0.137766 -2.107009 -1.696571 36 1 0 -1.789403 -2.680587 -1.379120 37 1 0 -0.406976 -3.493568 -0.621788 38 1 0 -1.036867 1.216788 -1.329821 39 1 0 -2.794847 0.038103 -2.528392 40 1 0 -5.988626 -1.401947 0.967917 41 1 0 -5.200525 -0.328858 -3.117454 42 1 0 -3.527657 2.261455 2.279962 43 1 0 3.074637 -1.355171 3.209619 44 1 0 -2.674790 4.499366 -1.124224 45 1 0 5.104020 -0.969971 2.275521 46 1 0 3.073653 -0.085939 -1.403034 47 1 0 7.234549 -0.252395 1.285447 48 1 0 5.227019 0.633221 -2.413304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429017 0.000000 3 F 8.732538 4.675545 0.000000 4 O 4.610900 4.267326 6.289843 0.000000 5 N 5.067350 3.584766 6.182872 2.934159 0.000000 6 N 2.560374 5.324331 8.704597 3.118257 4.785592 7 N 5.929282 4.713069 6.530909 2.781490 1.348967 8 N 7.147346 4.915318 6.331692 4.781025 2.188708 9 N 9.349954 12.820835 15.763668 9.517916 11.034062 10 C 3.857825 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104538 6.358262 2.388551 3.834089 12 C 3.665479 2.949882 6.381479 2.403529 1.446949 13 C 5.007369 2.370545 4.134372 2.416537 2.905298 14 C 3.915872 4.121001 6.385385 2.803173 5.017308 15 C 1.749067 4.142572 7.824175 3.020900 4.294377 16 C 5.218505 1.352190 3.587912 3.733133 3.451374 17 C 6.245478 3.614341 3.609503 2.743426 3.663153 18 C 2.536987 6.242572 9.959077 4.387963 5.630744 19 C 6.522252 2.333582 2.342320 4.862854 4.493594 20 C 7.387966 4.108672 2.352906 4.131668 4.659336 21 C 5.947344 3.760098 6.057418 4.198789 1.342230 22 C 1.712244 5.992481 10.132492 5.132868 5.850351 23 C 7.481950 3.589845 1.337420 4.990098 4.985764 24 C 3.978312 7.617110 11.115700 5.177404 6.576504 25 C 7.068726 5.329462 6.576880 4.018814 2.086508 26 C 4.705983 8.707089 12.419510 6.546068 7.708863 27 C 4.969022 8.038226 11.052608 4.886099 6.641566 28 C 6.079707 9.978861 13.521090 7.463399 8.720281 29 C 6.287104 9.399036 12.272165 6.053604 7.789256 30 C 6.764803 10.295568 13.459754 7.256803 8.761211 31 C 8.190137 11.684617 14.718292 8.480224 9.995446 32 H 2.772004 2.352173 6.055203 3.300942 4.102426 33 H 3.282736 3.886759 7.436451 2.583470 2.072629 34 H 3.387953 2.295874 6.353735 3.350895 2.058493 35 H 4.374423 4.970764 6.948097 2.510097 5.175728 36 H 4.787450 3.943193 5.453878 3.084141 5.164523 37 H 3.825907 4.633440 7.067802 3.834427 5.931540 38 H 5.200595 4.596397 6.395973 0.976268 2.442346 39 H 6.451730 4.489805 4.497199 2.318144 3.865733 40 H 6.925025 2.571052 2.606559 5.835774 5.191511 41 H 8.343612 5.192482 2.594902 4.753175 5.460644 42 H 5.848587 3.374653 6.074864 4.870519 2.131697 43 H 2.448293 6.801316 11.091038 6.176868 6.673034 44 H 8.005530 6.333136 7.070942 4.614869 3.127565 45 H 4.438825 8.683289 12.657641 7.046668 7.962864 46 H 4.892589 7.414976 10.127136 3.951832 5.979504 47 H 6.782687 10.838692 14.515735 8.504364 9.630474 48 H 7.110079 9.875988 12.391710 6.205759 8.090129 6 7 8 9 10 6 N 0.000000 7 N 5.072777 0.000000 8 N 6.940190 2.254099 0.000000 9 N 7.604353 10.639826 12.636661 0.000000 10 C 3.217730 2.972538 4.483158 10.352290 0.000000 11 C 2.491191 4.450860 5.925000 10.035685 1.560337 12 C 3.555353 2.423311 3.604869 10.380133 1.545644 13 C 4.660353 3.414762 4.374870 11.797653 1.533371 14 C 3.017797 5.374519 7.003111 10.081452 2.547823 15 C 1.296632 4.883448 6.480948 8.863269 2.551359 16 C 5.511294 4.288404 4.629082 12.897866 2.575568 17 C 5.487198 3.711988 4.708126 12.192218 2.545282 18 C 1.375665 5.969200 7.734268 6.862215 4.425929 19 C 6.841569 5.211314 5.172857 14.195842 3.864705 20 C 6.822388 4.735158 5.242035 13.547022 3.840311 21 C 6.031477 2.196793 1.321494 12.226758 3.589346 22 C 2.312736 6.456875 7.925803 7.773998 4.803511 23 C 7.385288 5.374209 5.438739 14.469243 4.330207 24 C 2.450212 6.675003 8.575169 5.392867 5.530112 25 C 6.382022 1.323146 1.351902 11.680718 4.115548 26 C 3.739035 7.857634 9.650137 4.830780 6.820953 27 C 2.823188 6.465157 8.545126 4.833850 5.580616 28 C 4.872162 8.708550 10.569374 3.508802 7.915584 29 C 4.207665 7.471108 9.567337 3.511695 6.871250 30 C 5.065346 8.540630 10.536342 2.591367 7.943091 31 C 6.460389 9.668690 11.670181 1.162168 9.259446 32 H 3.327432 4.964961 6.078418 10.930335 2.143535 33 H 2.933222 2.723851 4.167104 9.396761 2.156989 34 H 4.027878 3.299636 3.917584 11.056576 2.192820 35 H 2.780323 5.274876 7.146460 9.288883 2.819912 36 H 4.054364 5.497421 6.953291 11.040926 2.762340 37 H 3.255354 6.380585 7.964594 10.132163 3.498196 38 H 3.765665 1.930762 4.058498 9.666347 1.931964 39 H 5.256050 3.571027 4.960660 11.487498 2.702494 40 H 7.574475 6.041677 5.717798 15.035854 4.728090 41 H 7.565551 5.319016 5.839018 13.959553 4.710706 42 H 6.380429 3.225883 2.149958 12.836697 3.995467 43 H 3.356149 7.313552 8.666730 7.746665 5.822789 44 H 7.088904 2.102278 2.147719 11.841772 4.951013 45 H 4.102513 8.277198 9.913688 5.632716 7.117894 46 H 2.438702 5.715658 7.875829 5.656007 4.791423 47 H 5.840027 9.661620 11.448175 3.487801 8.898001 48 H 4.837741 7.602596 9.758215 3.493153 7.195265 11 12 13 14 15 11 C 0.000000 12 C 2.544036 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529497 3.898467 3.074135 0.000000 15 C 1.504035 2.895958 3.866445 2.483987 0.000000 16 C 3.161109 3.095451 1.394543 3.839256 4.483231 17 C 3.559974 3.641989 1.396117 3.617963 4.908805 18 C 3.670325 4.422032 5.896723 4.272911 2.218035 19 C 4.437993 4.399612 2.449868 4.856650 5.819665 20 C 4.734103 4.806554 2.440365 4.676218 6.160449 21 C 4.890744 2.532265 3.596667 6.104883 5.421440 22 C 3.911260 4.560583 6.181611 4.754334 2.436683 23 C 5.066587 5.087673 2.796963 5.185889 6.520401 24 C 4.932975 5.536277 7.029424 5.321544 3.579920 25 C 5.633360 3.472238 4.210604 6.555712 6.139630 26 C 6.163797 6.680048 8.326388 6.593972 4.726975 27 C 5.207236 5.773436 7.034707 5.363779 4.112838 28 C 7.352837 7.802191 9.426199 7.666536 5.972774 29 C 6.568496 7.038827 8.302580 6.633445 5.497893 30 C 7.532608 7.964440 9.421624 7.689376 6.300909 31 C 8.906688 9.284923 10.719477 8.994743 7.711609 32 H 1.094934 2.821456 2.624946 2.153531 2.108753 33 H 2.799006 1.093227 3.462238 4.138168 2.571650 34 H 2.758716 1.090160 2.832784 4.230011 3.102871 35 H 2.161141 4.167661 3.546133 1.090867 2.735195 36 H 2.170873 4.236715 2.702659 1.093063 3.439532 37 H 2.163939 4.698976 4.014406 1.093096 2.718689 38 H 3.217230 2.403591 2.737856 3.769073 3.739957 39 H 3.742955 3.874242 2.127765 3.615128 4.931727 40 H 5.151444 5.082650 3.426008 5.639117 6.461138 41 H 5.616618 5.716583 3.426120 5.377881 7.018631 42 H 5.077141 2.872911 3.899659 6.379149 5.602046 43 H 4.946338 5.438195 7.182980 5.796184 3.496994 44 H 6.482405 4.455074 5.010496 7.271749 6.979126 45 H 6.352352 6.865262 8.598269 6.900674 4.858527 46 H 4.548556 5.164709 6.182654 4.602100 3.699438 47 H 8.294706 8.709929 10.413189 8.642032 6.871815 48 H 7.030915 7.466344 8.549194 6.963478 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629994 6.807182 0.000000 19 C 1.384363 2.782145 7.988783 0.000000 20 C 2.756790 1.390762 8.141359 2.423641 0.000000 21 C 3.714451 4.289750 6.801713 4.473776 4.969049 22 C 6.646056 7.284096 1.372708 7.997415 8.548297 23 C 2.368036 2.386078 8.637656 1.386769 1.385813 24 C 7.901077 7.784278 1.469617 9.252395 9.152961 25 C 4.857990 4.332354 7.233947 5.526204 5.056884 26 C 9.115657 9.143701 2.510216 10.480807 10.508670 27 C 8.093054 7.557330 2.478433 9.395446 8.929857 28 C 10.307737 10.134310 3.778592 11.665623 11.512534 29 C 9.412011 8.723533 3.757901 10.697271 10.085679 30 C 10.446902 9.952363 4.270877 11.770303 11.326916 31 C 11.791046 11.168579 5.700055 13.099971 12.533400 32 H 2.737656 3.837111 4.307425 3.962267 4.801890 33 H 4.133946 4.488785 3.596620 5.466074 5.744833 34 H 2.891811 4.132054 4.747531 4.171611 5.127120 35 H 4.570485 3.837367 4.077920 5.591408 4.993613 36 H 3.384780 2.985135 5.339003 4.164551 3.833090 37 H 4.554599 4.616777 4.296740 5.514035 5.563912 38 H 4.020759 2.915577 4.908674 5.078330 4.234400 39 H 3.349589 1.084259 6.596235 3.866306 2.150506 40 H 2.152655 3.865446 8.640531 1.083350 3.409541 41 H 3.840761 2.165719 8.911896 3.398744 1.084071 42 H 3.636474 4.776083 7.073067 4.322450 5.333952 43 H 7.563839 8.323457 2.218187 8.904273 9.574162 44 H 5.746598 4.884029 7.942142 6.309450 5.514164 45 H 9.242898 9.538832 2.743591 10.610020 10.877458 46 H 7.324380 6.592442 2.662020 8.582367 7.954144 47 H 11.242273 11.166726 4.655877 12.608743 12.543523 48 H 9.749136 8.803114 4.626057 10.979837 10.132392 21 22 23 24 25 21 C 0.000000 22 C 6.856607 0.000000 23 C 5.027936 8.836931 0.000000 24 C 7.787351 2.539048 9.789185 0.000000 25 C 2.085868 7.650963 5.590532 7.917841 0.000000 26 C 8.848047 3.031419 11.092071 1.401956 9.051490 27 C 7.923563 3.772246 9.741358 1.401714 7.696945 28 C 9.877264 4.413749 12.193210 2.423510 9.865970 29 C 9.055576 4.954799 10.973652 2.423491 8.635048 30 C 9.976456 5.219106 12.145575 2.801503 9.681187 31 C 11.199218 6.624802 13.414717 4.230701 10.752565 32 H 4.928911 4.214640 4.827457 5.685283 6.023755 33 H 3.209963 3.808734 6.128322 4.610633 3.867730 34 H 2.647307 4.569326 5.117010 6.005578 4.132810 35 H 6.379175 4.855166 5.742118 4.875793 6.502395 36 H 6.126898 5.779572 4.328584 6.383526 6.555511 37 H 6.988803 4.638181 5.938282 5.353322 7.576506 38 H 3.680186 5.649370 5.132900 5.589710 3.148863 39 H 4.686705 7.264716 3.374555 7.403917 4.290619 40 H 4.977156 8.498053 2.161357 9.968076 6.266665 41 H 5.762202 9.422135 2.143135 9.827709 5.533414 42 H 1.081279 6.921023 5.115383 8.175690 3.145668 43 H 7.592574 1.080552 9.807614 2.948251 8.455361 44 H 3.131122 8.473478 6.180168 8.484973 1.081269 45 H 9.019492 2.736430 11.338943 2.163181 9.450041 46 H 7.300024 4.031004 8.831035 2.144392 6.966455 47 H 10.741887 5.077026 13.186271 3.407542 10.790424 48 H 9.367728 5.896310 11.124335 3.407547 8.717513 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807105 6.131720 8.072744 7.510003 8.386004 33 H 5.703785 4.896806 6.796864 6.133135 6.987090 34 H 7.040937 6.451355 8.255400 7.757267 8.577398 35 H 6.207858 4.664905 7.145792 5.849101 6.997483 36 H 7.674467 6.347011 8.729959 7.584161 8.696146 37 H 6.505795 5.547786 7.602135 6.796702 7.734603 38 H 6.919721 5.225738 7.767007 6.298191 7.501560 39 H 8.792648 6.997612 9.675243 8.071275 9.359617 40 H 11.137675 10.219844 12.371570 11.549113 12.566151 41 H 11.208178 9.474969 12.139397 10.552946 11.846590 42 H 9.168299 8.474569 10.278956 9.663459 10.509692 43 H 2.925931 4.318184 4.261151 5.319275 5.301287 44 H 9.617343 8.113421 10.319508 8.928682 10.007982 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302471 3.269917 0.000000 34 H 9.937583 2.607887 1.781051 0.000000 35 H 8.238953 3.058901 4.231621 4.727256 0.000000 36 H 9.973960 2.502297 4.707782 4.531773 1.776983 37 H 9.043457 2.480498 4.849411 4.872994 1.774874 38 H 8.666291 4.031617 2.576003 3.457049 3.462732 39 H 10.507104 4.290945 4.522608 4.588528 3.514756 40 H 13.922594 4.492894 6.144047 4.650463 6.467548 41 H 12.990140 5.778974 6.599615 6.129383 5.550879 42 H 11.779381 4.885496 3.598448 2.547988 6.810848 43 H 6.636512 5.149125 4.649648 5.350342 5.912317 44 H 10.981427 6.956385 4.760067 5.184858 7.099877 45 H 4.581505 6.841122 5.911956 7.062800 6.674331 46 H 4.600254 5.557910 4.405675 5.942663 3.805799 47 H 2.671529 8.953388 7.688186 9.097333 8.165969 48 H 2.673887 8.037978 6.623013 8.282035 6.066588 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969669 4.804740 0.000000 39 H 3.118175 4.670093 2.432358 0.000000 40 H 4.977648 6.169024 6.054526 4.949560 0.000000 41 H 4.493127 6.262735 4.787557 2.503785 4.296845 42 H 6.390163 7.160942 4.508425 5.347950 4.604166 43 H 6.817048 5.601254 6.642737 8.325673 9.336496 44 H 7.238826 8.323606 3.674286 4.678565 7.084070 45 H 7.987608 6.718186 7.449221 9.299779 11.177801 46 H 5.511995 4.933261 4.312637 5.976714 9.459291 47 H 9.717394 8.516787 8.798548 10.733990 13.276847 48 H 7.828220 7.209842 6.383632 8.044734 11.889712 41 42 43 44 45 41 H 0.000000 42 H 6.216133 0.000000 43 H 10.467258 7.585152 0.000000 44 H 5.802073 4.162224 9.279747 0.000000 45 H 11.648127 9.216723 2.267006 10.098603 0.000000 46 H 8.453418 7.915302 4.784091 7.358488 4.293677 47 H 13.191757 11.096557 4.714173 11.250810 2.456485 48 H 10.495480 10.065894 6.340640 8.890859 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757721 0.0628117 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740521743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= 0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000001 -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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1451. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3648 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1451. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1327 383. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000201 -0.000000951 -0.000000551 2 9 0.000000090 -0.000000908 -0.000000218 3 9 -0.000000002 0.000000116 -0.000000299 4 8 -0.000000010 0.000000457 0.000000256 5 7 0.000000164 -0.000000191 0.000000877 6 7 -0.000000030 -0.000000283 -0.000000346 7 7 -0.000000437 -0.000000095 0.000001093 8 7 -0.000000505 -0.000000614 0.000001399 9 7 -0.000000161 0.000001116 0.000000302 10 6 -0.000000106 -0.000000025 -0.000000009 11 6 0.000000106 -0.000000228 -0.000000618 12 6 -0.000000116 -0.000000555 0.000000381 13 6 0.000000056 0.000000024 0.000000012 14 6 0.000000083 0.000000458 -0.000000857 15 6 0.000000109 -0.000000127 -0.000000630 16 6 0.000000169 -0.000000337 -0.000000409 17 6 -0.000000032 0.000000438 -0.000000027 18 6 0.000000175 -0.000000182 -0.000000307 19 6 -0.000000076 -0.000000418 -0.000000349 20 6 0.000000067 0.000000539 -0.000000123 21 6 -0.000000182 -0.000000692 0.000001031 22 6 0.000000045 -0.000000756 -0.000000573 23 6 0.000000047 0.000000074 -0.000000077 24 6 -0.000000001 -0.000000017 -0.000000255 25 6 0.000000178 0.000000108 0.000001617 26 6 -0.000000001 -0.000000150 -0.000000285 27 6 0.000000007 0.000000488 -0.000000037 28 6 0.000000034 0.000000064 -0.000000156 29 6 -0.000000129 0.000000844 0.000000002 30 6 -0.000000123 0.000000572 0.000000121 31 6 0.000000180 0.000000967 0.000000059 32 1 0.000000156 -0.000000563 -0.000000709 33 1 -0.000000077 -0.000000440 0.000000357 34 1 0.000000057 -0.000000798 0.000000273 35 1 0.000000071 0.000000626 -0.000000779 36 1 0.000000122 0.000000385 -0.000000955 37 1 0.000000229 0.000000195 -0.000001305 38 1 -0.000000122 0.000000417 0.000000483 39 1 -0.000000081 0.000000794 0.000000077 40 1 0.000000113 -0.000000716 -0.000000375 41 1 -0.000000034 0.000000878 0.000000006 42 1 -0.000000084 -0.000001094 0.000001000 43 1 0.000000127 -0.000001051 -0.000000507 44 1 -0.000000330 0.000000276 0.000001816 45 1 0.000000103 -0.000000555 -0.000000388 46 1 -0.000000020 0.000000744 -0.000000047 47 1 0.000000038 -0.000000075 -0.000000162 48 1 -0.000000069 0.000001240 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001816 RMS 0.000000514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000043 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -1.27D-11 DEPred=-2.13D-11 R= 5.97D-01 Trust test= 5.97D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-4.02592577D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 -0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 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-0.00000 3.13218 D84 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D85 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D86 -3.13412 -0.00000 0.00000 -0.00000 -0.00000 -3.13412 D87 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D88 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D89 -3.03443 0.00000 0.00000 0.00001 0.00001 -3.03442 D90 0.10804 0.00000 0.00000 0.00001 0.00001 0.10804 D91 0.11333 -0.00000 0.00000 0.00001 0.00001 0.11334 D92 -3.02739 -0.00000 0.00000 0.00001 0.00001 -3.02738 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 0.00168 0.00000 0.00000 -0.00000 -0.00000 0.00168 D95 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D96 -3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14015 D97 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D98 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D99 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D100 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D101 -3.13561 -0.00000 0.00000 -0.00000 -0.00000 -3.13561 D102 0.01473 -0.00000 0.00000 0.00000 0.00000 0.01473 D103 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13048 0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.827291D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740242 -1.726692 2.571945 2 9 0 -3.562992 -1.071732 1.753726 3 9 0 -7.004176 -1.083844 -1.411529 4 8 0 -0.860873 0.258451 -1.269390 5 7 0 -2.103465 2.031835 0.710600 6 7 0 1.541900 -1.033025 0.241348 7 7 0 -1.798979 2.729511 -0.403064 8 7 0 -3.482932 3.731103 0.711424 9 7 0 8.620922 0.986166 -1.665616 10 6 0 -1.547674 -0.221117 -0.144927 11 6 0 -0.889163 -1.576752 0.259139 12 6 0 -1.407289 0.798726 1.007994 13 6 0 -3.027263 -0.455952 -0.471873 14 6 0 -0.801474 -2.524454 -0.938162 15 6 0 0.471845 -1.400747 0.874606 16 6 0 -3.961824 -0.867183 0.477986 17 6 0 -3.505976 -0.269873 -1.770084 18 6 0 2.641018 -0.979568 1.066900 19 6 0 -5.299322 -1.084677 0.194689 20 6 0 -4.839748 -0.476109 -2.105848 21 6 0 -3.110452 2.639862 1.357023 22 6 0 2.392183 -1.322848 2.372491 23 6 0 -5.716746 -0.880307 -1.111878 24 6 0 3.933582 -0.568409 0.501215 25 6 0 -2.655885 3.736682 -0.357969 26 6 0 5.117460 -0.612715 1.250849 27 6 0 3.990434 -0.117250 -0.824690 28 6 0 6.322815 -0.213600 0.698905 29 6 0 5.191554 0.283480 -1.386932 30 6 0 6.367432 0.238910 -0.627071 31 6 0 7.609995 0.650974 -1.200528 32 1 0 -1.538705 -2.019636 1.021262 33 1 0 -0.345908 1.022485 1.144185 34 1 0 -1.815384 0.405589 1.939309 35 1 0 -0.137763 -2.106967 -1.696570 36 1 0 -1.789390 -2.680569 -1.379112 37 1 0 -0.406947 -3.493535 -0.621794 38 1 0 -1.036874 1.216821 -1.329792 39 1 0 -2.794827 0.038120 -2.528388 40 1 0 -5.988627 -1.401969 0.967885 41 1 0 -5.200495 -0.328862 -3.117475 42 1 0 -3.527729 2.261408 2.279962 43 1 0 3.074641 -1.355109 3.209630 44 1 0 -2.674850 4.499373 -1.124185 45 1 0 5.104031 -0.969957 2.275521 46 1 0 3.073670 -0.085964 -1.403047 47 1 0 7.234566 -0.252418 1.285433 48 1 0 5.227041 0.633161 -2.413329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429027 0.000000 3 F 8.732544 4.675546 0.000000 4 O 4.610880 4.267325 6.289843 0.000000 5 N 5.067326 3.584754 6.182868 2.934159 0.000000 6 N 2.560374 5.324351 8.704596 3.118262 4.785629 7 N 5.929255 4.713060 6.530907 2.781493 1.348967 8 N 7.147325 4.915285 6.331651 4.781018 2.188708 9 N 9.349954 12.820866 15.763667 9.517931 11.034142 10 C 3.857811 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104544 6.358260 2.388550 3.834090 12 C 3.665456 2.949879 6.381481 2.403528 1.446949 13 C 5.007365 2.370545 4.134373 2.416536 2.905294 14 C 3.915886 4.121000 6.385369 2.803176 5.017307 15 C 1.749068 4.142585 7.824176 3.020892 4.294384 16 C 5.218510 1.352190 3.587912 3.733132 3.451365 17 C 6.245470 3.614341 3.609503 2.743426 3.663153 18 C 2.536987 6.242593 9.959079 4.387959 5.630774 19 C 6.522259 2.333582 2.342320 4.862854 4.493586 20 C 7.387962 4.108671 2.352906 4.131668 4.659336 21 C 5.947324 3.760066 6.057388 4.198782 1.342230 22 C 1.712244 5.992498 10.132496 5.132852 5.850352 23 C 7.481953 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617135 11.115701 5.177407 6.576552 25 C 7.068701 5.329442 6.576861 4.018812 2.086508 26 C 4.705983 8.707114 12.419512 6.546068 7.708908 27 C 4.969022 8.038253 11.052607 4.886111 6.641632 28 C 6.079708 9.978888 13.521092 7.463403 8.720338 29 C 6.287104 9.399064 12.272163 6.053620 7.789331 30 C 6.764804 10.295597 13.459753 7.256815 8.761281 31 C 8.190138 11.684647 14.718292 8.480237 9.995523 32 H 2.772008 2.352183 6.055209 3.300943 4.102424 33 H 3.282711 3.886761 7.436452 2.583463 2.072628 34 H 3.387930 2.295877 6.353746 3.350894 2.058493 35 H 4.374440 4.970759 6.948068 2.510094 5.175725 36 H 4.787460 3.943184 5.453859 3.084156 5.164523 37 H 3.825930 4.633448 7.067795 3.834426 5.931539 38 H 5.200572 4.596393 6.395970 0.976267 2.442348 39 H 6.451718 4.489805 4.497198 2.318146 3.865738 40 H 6.925036 2.571051 2.606560 5.835773 5.191502 41 H 8.343607 5.192482 2.594902 4.753175 5.460645 42 H 5.848570 3.374610 6.074825 4.870509 2.131696 43 H 2.448292 6.801333 11.091043 6.176849 6.673029 44 H 8.005505 6.333118 7.070922 4.614869 3.127565 45 H 4.438825 8.683313 12.657645 7.046663 7.962897 46 H 4.892590 7.415001 10.127132 3.951850 5.979573 47 H 6.782687 10.838719 14.515738 8.504366 9.630528 48 H 7.110080 9.876016 12.391706 6.205780 8.090213 6 7 8 9 10 6 N 0.000000 7 N 5.072812 0.000000 8 N 6.940232 2.254099 0.000000 9 N 7.604354 10.639908 12.636783 0.000000 10 C 3.217743 2.972540 4.483146 10.352313 0.000000 11 C 2.491190 4.450863 5.924991 10.035684 1.560337 12 C 3.555387 2.423311 3.604869 10.380190 1.545644 13 C 4.660359 3.414761 4.374843 11.797667 1.533370 14 C 3.017782 5.374523 7.003095 10.081428 2.547822 15 C 1.296631 4.883453 6.480954 8.863269 2.551359 16 C 5.511305 4.288398 4.629046 12.897885 2.575567 17 C 5.487195 3.711992 4.708101 12.192219 2.545281 18 C 1.375665 5.969224 7.734310 6.862216 4.425937 19 C 6.841577 5.211309 5.172816 14.195856 3.864704 20 C 6.822383 4.735161 5.242003 13.547018 3.840310 21 C 6.031518 2.196793 1.321494 12.226863 3.589335 22 C 2.312736 6.456869 7.925815 7.773998 4.803507 23 C 7.385289 5.374207 5.438700 14.469246 4.330207 24 C 2.450213 6.675047 8.575236 5.392867 5.530125 25 C 6.382060 1.323146 1.351902 11.680824 4.115543 26 C 3.739035 7.857674 9.650206 4.830780 6.820964 27 C 2.823189 6.465224 8.545212 4.833850 5.580636 28 C 4.872162 8.708604 10.569461 3.508803 7.915599 29 C 4.207666 7.471186 9.567439 3.511695 6.871272 30 C 5.065346 8.540700 10.536444 2.591367 7.943110 31 C 6.460390 9.668768 11.670295 1.162167 9.259468 32 H 3.327431 4.964962 6.078406 10.930333 2.143537 33 H 2.933267 2.723845 4.167111 9.396826 2.156988 34 H 4.027908 3.299636 3.917584 11.056629 2.192823 35 H 2.780314 5.274876 7.146443 9.288864 2.819907 36 H 4.054354 5.497430 6.953270 11.040907 2.762344 37 H 3.255323 6.380588 7.964581 10.132112 3.498197 38 H 3.765682 1.930767 4.058494 9.666385 1.931964 39 H 5.256043 3.571037 4.960644 11.487493 2.702495 40 H 7.574484 6.041670 5.717753 15.035872 4.728089 41 H 7.565542 5.319021 5.838990 13.959540 4.710706 42 H 6.380469 3.225883 2.149958 12.836805 3.995452 43 H 3.356148 7.313539 8.666738 7.746666 5.822782 44 H 7.088941 2.102278 2.147719 11.841884 4.951010 45 H 4.102513 8.277224 9.913743 5.632717 7.117901 46 H 2.438704 5.715731 7.875913 5.656007 4.791446 47 H 5.840026 9.661670 11.448261 3.487802 8.898014 48 H 4.837742 7.602685 9.758328 3.493153 7.195291 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074128 0.000000 15 C 1.504035 2.895966 3.866445 2.483986 0.000000 16 C 3.161112 3.095450 1.394543 3.839249 4.483238 17 C 3.559970 3.641992 1.396117 3.617950 4.908800 18 C 3.670325 4.422057 5.896728 4.272903 2.218035 19 C 4.437994 4.399613 2.449868 4.856640 5.819670 20 C 4.734100 4.806557 2.440365 4.676202 6.160445 21 C 4.890737 2.532265 3.596643 6.104868 5.421447 22 C 3.911260 4.560583 6.181610 4.754337 2.436683 23 C 5.066585 5.087674 2.796963 5.185875 6.520402 24 C 4.932974 5.536315 7.029432 5.321530 3.579920 25 C 5.633357 3.472238 4.210591 6.555707 6.139635 26 C 6.163796 6.680082 8.326395 6.593959 4.726975 27 C 5.207235 5.773487 7.034718 5.363757 4.112838 28 C 7.352837 7.802233 9.426208 7.666520 5.972774 29 C 6.568496 7.038883 8.302592 6.633421 5.497893 30 C 7.532608 7.964492 9.421636 7.689355 6.300909 31 C 8.906688 9.284978 10.719491 8.994721 7.711610 32 H 1.094934 2.821456 2.624951 2.153531 2.108754 33 H 2.799012 1.093227 3.462237 4.138174 2.571662 34 H 2.758719 1.090160 2.832791 4.230013 3.102879 35 H 2.161141 4.167663 3.546116 1.090867 2.735199 36 H 2.170873 4.236717 2.702653 1.093063 3.439531 37 H 2.163939 4.698978 4.014405 1.093096 2.718685 38 H 3.217230 2.403591 2.737854 3.769075 3.739954 39 H 3.742950 3.874246 2.127766 3.615115 4.931719 40 H 5.151446 5.082649 3.426008 5.639108 6.461145 41 H 5.616612 5.716586 3.426120 5.377863 7.018624 42 H 5.077128 2.872910 3.899630 6.379128 5.602053 43 H 4.946339 5.438189 7.182979 5.796190 3.496994 44 H 6.482404 4.455074 5.010484 7.271746 6.979130 45 H 6.352352 6.865286 8.598274 6.900667 4.858528 46 H 4.548556 5.164764 6.182666 4.602075 3.699439 47 H 8.294705 8.709968 10.413198 8.642018 6.871815 48 H 7.030915 7.466405 8.549208 6.963451 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630006 6.807178 0.000000 19 C 1.384363 2.782145 7.988792 0.000000 20 C 2.756790 1.390762 8.141355 2.423641 0.000000 21 C 3.714419 4.289731 6.801753 4.473741 4.969025 22 C 6.646065 7.284089 1.372708 7.997424 8.548292 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901091 7.784276 1.469617 9.252406 9.152957 25 C 4.857971 4.332344 7.233979 5.526183 5.056871 26 C 9.115672 9.143699 2.510216 10.480819 10.508666 27 C 8.093069 7.557329 2.478433 9.395457 8.929852 28 C 10.307753 10.134308 3.778591 11.665637 11.512530 29 C 9.412028 8.723533 3.757901 10.697283 10.085674 30 C 10.446920 9.952363 4.270877 11.770316 11.326912 31 C 11.791065 11.168580 5.700056 13.099985 12.533396 32 H 2.737664 3.837114 4.307425 3.962274 4.801893 33 H 4.133947 4.488784 3.596653 5.466076 5.744832 34 H 2.891819 4.132063 4.747555 4.171620 5.127130 35 H 4.570471 3.837340 4.077919 5.591389 4.993583 36 H 3.384768 2.985127 5.338998 4.164535 3.833076 37 H 4.554601 4.616769 4.296720 5.514035 5.563902 38 H 4.020755 2.915576 4.908680 5.078327 4.234398 39 H 3.349589 1.084259 6.596226 3.866306 2.150505 40 H 2.152655 3.865446 8.640544 1.083350 3.409542 41 H 3.840760 2.165719 8.911887 3.398743 1.084071 42 H 3.636432 4.776058 7.073110 4.322406 5.333922 43 H 7.563848 8.323449 2.218187 8.904283 9.574158 44 H 5.746580 4.884021 7.942172 6.309429 5.514151 45 H 9.242912 9.538829 2.743591 10.610032 10.877454 46 H 7.324396 6.592441 2.662020 8.582377 7.954139 47 H 11.242289 11.166724 4.655877 12.608756 12.543520 48 H 9.749153 8.803114 4.626057 10.979848 10.132387 21 22 23 24 25 21 C 0.000000 22 C 6.856620 0.000000 23 C 5.027905 8.836934 0.000000 24 C 7.787414 2.539048 9.789187 0.000000 25 C 2.085868 7.650964 5.590514 7.917896 0.000000 26 C 8.848111 3.031420 11.092074 1.401956 9.051544 27 C 7.923642 3.772246 9.741359 1.401714 7.697023 28 C 9.877342 4.413750 12.193214 2.423510 9.866041 29 C 9.055668 4.954799 10.973653 2.423491 8.635141 30 C 9.976547 5.219106 12.145578 2.801503 9.681275 31 C 11.199318 6.624803 13.414720 4.230702 10.752665 32 H 4.928899 4.214642 4.827462 5.685282 6.023751 33 H 3.209970 3.808735 6.128323 4.610682 3.867729 34 H 2.647307 4.569328 5.117020 6.005614 4.132810 35 H 6.379161 4.855175 5.742091 4.875784 6.502386 36 H 6.126877 5.779574 4.328566 6.383515 6.555507 37 H 6.988792 4.638183 5.938275 5.353289 7.576501 38 H 3.680183 5.649358 5.132898 5.589728 3.148863 39 H 4.686694 7.264704 3.374555 7.403909 4.290616 40 H 4.977119 8.498067 2.161358 9.968091 6.266642 41 H 5.762181 9.422128 2.143135 9.827699 5.533404 42 H 1.081279 6.921042 5.115345 8.175755 3.145668 43 H 7.592583 1.080552 9.807617 2.948252 8.455355 44 H 3.131122 8.473477 6.180149 8.485028 1.081269 45 H 9.019543 2.736431 11.338947 2.163181 9.450080 46 H 7.300101 4.031004 8.831035 2.144392 6.966535 47 H 10.741965 5.077026 13.186275 3.407542 10.790492 48 H 9.367827 5.896310 11.124336 3.407547 8.717619 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131719 8.072742 7.510002 8.386002 33 H 5.703827 4.896869 6.796914 6.133202 6.987151 34 H 7.040969 6.451401 8.255439 7.757317 8.577446 35 H 6.207853 4.664886 7.145782 5.849079 6.997466 36 H 7.674457 6.346995 8.729946 7.584143 8.696130 37 H 6.505765 5.547740 7.602099 6.796653 7.734558 38 H 6.919735 5.225772 7.767028 6.298229 7.501591 39 H 8.792640 6.997606 9.675235 8.071270 9.359611 40 H 11.137691 10.219857 12.371587 11.549127 12.566168 41 H 11.208168 9.474957 12.139387 10.552934 11.846578 42 H 9.168367 8.474648 10.279038 9.663550 10.509784 43 H 2.925932 4.318184 4.261152 5.319275 5.301287 44 H 9.617397 8.113501 10.319580 8.928778 10.008073 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302536 3.269920 0.000000 34 H 9.937634 2.607888 1.781051 0.000000 35 H 8.238936 3.058901 4.231629 4.727258 0.000000 36 H 9.973942 2.502294 4.707789 4.531773 1.776983 37 H 9.043409 2.480501 4.849417 4.872998 1.774873 38 H 8.666327 4.031618 2.575997 3.457051 3.462729 39 H 10.507099 4.290947 4.522607 4.588536 3.514727 40 H 13.922612 4.492902 6.144048 4.650471 6.467530 41 H 12.990128 5.778977 6.599614 6.129393 5.550845 42 H 11.779483 4.885477 3.598459 2.547987 6.810828 43 H 6.636513 5.149127 4.649642 5.350338 5.912329 44 H 10.981531 6.956382 4.760065 5.184858 7.099870 45 H 4.581505 6.841120 5.911986 7.062823 6.674332 46 H 4.600254 5.557910 4.405742 5.942712 3.805774 47 H 2.671529 8.953386 7.688232 9.097369 8.165962 48 H 2.673887 8.037977 6.623084 8.282090 6.066562 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969681 4.804739 0.000000 39 H 3.118174 4.670082 2.432359 0.000000 40 H 4.977631 6.169026 6.054522 4.949560 0.000000 41 H 4.493114 6.262722 4.787556 2.503784 4.296846 42 H 6.390132 7.160925 4.508420 5.347933 4.604117 43 H 6.817052 5.601261 6.642720 8.325659 9.336511 44 H 7.238826 8.323602 3.674287 4.678564 7.084046 45 H 7.987602 6.718166 7.449227 9.299770 11.177817 46 H 5.511978 4.933213 4.312677 5.976709 9.459303 47 H 9.717382 8.516752 8.798567 10.733982 13.276865 48 H 7.828200 7.209788 6.383678 8.044730 11.889726 41 42 43 44 45 41 H 0.000000 42 H 6.216106 0.000000 43 H 10.467250 7.585168 0.000000 44 H 5.802063 4.162224 9.279739 0.000000 45 H 11.648118 9.216780 2.267008 10.098641 0.000000 46 H 8.453406 7.915376 4.784090 7.358570 4.293678 47 H 13.191747 11.096640 4.714174 11.250880 2.456484 48 H 10.495466 10.065991 6.340640 8.890971 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757733 0.0628112 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735769090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 33. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3342 3025. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 33. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1634 1441. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000013 -0.000000845 -0.000000748 2 9 0.000000049 -0.000000831 -0.000000503 3 9 0.000000057 0.000000133 -0.000000220 4 8 0.000000000 0.000000391 0.000000052 5 7 -0.000000189 -0.000000572 0.000000843 6 7 0.000000168 0.000000231 -0.000000358 7 7 0.000000099 0.000000239 0.000001179 8 7 0.000000185 -0.000000212 0.000001570 9 7 -0.000000048 0.000001156 0.000000271 10 6 0.000000124 -0.000000093 0.000000030 11 6 0.000000031 -0.000000041 -0.000000432 12 6 -0.000000085 -0.000000417 0.000000314 13 6 -0.000000053 0.000000001 -0.000000261 14 6 0.000000173 0.000000118 -0.000001018 15 6 0.000000129 -0.000000532 -0.000000373 16 6 -0.000000074 -0.000000553 0.000000164 17 6 -0.000000031 0.000000492 -0.000000049 18 6 -0.000000103 -0.000000357 -0.000000453 19 6 0.000000258 -0.000000353 -0.000000171 20 6 -0.000000115 0.000000490 -0.000000004 21 6 -0.000000186 -0.000000832 0.000001085 22 6 0.000000256 -0.000000793 -0.000000458 23 6 0.000000013 0.000000123 -0.000000441 24 6 0.000000098 0.000000080 -0.000000173 25 6 -0.000000776 -0.000000205 0.000001409 26 6 0.000000107 -0.000000223 -0.000000291 27 6 -0.000000042 0.000000614 -0.000000148 28 6 -0.000000064 0.000000068 0.000000023 29 6 -0.000000051 0.000000802 0.000000089 30 6 0.000000014 0.000000636 -0.000000065 31 6 -0.000000164 0.000000876 0.000000181 32 1 0.000000123 -0.000000418 -0.000000726 33 1 0.000000001 -0.000000465 0.000000453 34 1 -0.000000020 -0.000000913 0.000000214 35 1 0.000000101 0.000000673 -0.000000763 36 1 0.000000126 0.000000431 -0.000000936 37 1 0.000000156 0.000000251 -0.000001271 38 1 -0.000000108 0.000000465 0.000000573 39 1 -0.000000000 0.000000796 0.000000126 40 1 0.000000061 -0.000000732 -0.000000405 41 1 -0.000000041 0.000000881 -0.000000009 42 1 -0.000000131 -0.000001042 0.000000977 43 1 0.000000124 -0.000001039 -0.000000554 44 1 -0.000000234 0.000000244 0.000001797 45 1 0.000000083 -0.000000576 -0.000000452 46 1 -0.000000008 0.000000684 -0.000000046 47 1 0.000000060 -0.000000062 -0.000000183 48 1 -0.000000084 0.000001228 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001797 RMS 0.000000518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000055 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -1.41D-11 DEPred=-1.83D-11 R= 7.71D-01 Trust test= 7.71D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-5.66160520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390895D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 -0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94474 -0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 -0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05250 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D3 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 -0.00000 0.00000 0.00000 0.00000 3.13228 D5 -2.79238 0.00000 0.00000 0.00000 0.00000 -2.79238 D6 -0.71241 -0.00000 0.00000 0.00000 0.00000 -0.71241 D7 1.41114 -0.00000 0.00000 0.00000 0.00000 1.41114 D8 3.10117 -0.00000 0.00000 0.00001 0.00001 3.10118 D9 0.00208 -0.00000 0.00000 -0.00001 -0.00001 0.00207 D10 -0.99656 0.00000 0.00000 0.00001 0.00001 -0.99655 D11 1.08634 0.00000 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-0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 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=-1.432620D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740236 -1.726739 2.571931 2 9 0 -3.562981 -1.071726 1.753733 3 9 0 -7.004195 -1.083820 -1.411488 4 8 0 -0.860878 0.258418 -1.269415 5 7 0 -2.103433 2.031830 0.710575 6 7 0 1.541891 -1.033033 0.241345 7 7 0 -1.798952 2.729492 -0.403099 8 7 0 -3.482861 3.731129 0.711412 9 7 0 8.620900 0.986243 -1.665580 10 6 0 -1.547673 -0.221135 -0.144942 11 6 0 -0.889171 -1.576772 0.259130 12 6 0 -1.407271 0.798714 1.007971 13 6 0 -3.027268 -0.455960 -0.471874 14 6 0 -0.801486 -2.524480 -0.938167 15 6 0 0.471838 -1.400772 0.874597 16 6 0 -3.961824 -0.867180 0.477997 17 6 0 -3.505991 -0.269882 -1.770081 18 6 0 2.641009 -0.979584 1.066897 19 6 0 -5.299326 -1.084662 0.194713 20 6 0 -4.839769 -0.476107 -2.105831 21 6 0 -3.110394 2.639884 1.357012 22 6 0 2.392176 -1.322887 2.372483 23 6 0 -5.716761 -0.880293 -1.111851 24 6 0 3.933571 -0.568407 0.501220 25 6 0 -2.655838 3.736680 -0.357999 26 6 0 5.117448 -0.612717 1.250854 27 6 0 3.990419 -0.117226 -0.824678 28 6 0 6.322800 -0.213583 0.698918 29 6 0 5.191537 0.283522 -1.386913 30 6 0 6.367415 0.238949 -0.627051 31 6 0 7.609975 0.651034 -1.200500 32 1 0 -1.538715 -2.019649 1.021255 33 1 0 -0.345886 1.022460 1.144156 34 1 0 -1.815366 0.405585 1.939290 35 1 0 -0.137769 -2.107002 -1.696574 36 1 0 -1.789402 -2.680588 -1.379120 37 1 0 -0.406969 -3.493563 -0.621792 38 1 0 -1.036869 1.216790 -1.329819 39 1 0 -2.794846 0.038101 -2.528392 40 1 0 -5.988627 -1.401945 0.967917 41 1 0 -5.200524 -0.328861 -3.117456 42 1 0 -3.527662 2.261449 2.279963 43 1 0 3.074635 -1.355157 3.209621 44 1 0 -2.674799 4.499364 -1.124221 45 1 0 5.104021 -0.969976 2.275520 46 1 0 3.073656 -0.085939 -1.403035 47 1 0 7.234551 -0.252402 1.285446 48 1 0 5.227023 0.633219 -2.413305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429015 0.000000 3 F 8.732537 4.675545 0.000000 4 O 4.610896 4.267326 6.289843 0.000000 5 N 5.067341 3.584762 6.182871 2.934159 0.000000 6 N 2.560373 5.324334 8.704598 3.118259 4.785598 7 N 5.929273 4.713065 6.530908 2.781491 1.348967 8 N 7.147336 4.915310 6.331684 4.781024 2.188708 9 N 9.349953 12.820838 15.763670 9.517919 11.034069 10 C 3.857820 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104540 6.358262 2.388551 3.834090 12 C 3.665470 2.949881 6.381479 2.403529 1.446949 13 C 5.007366 2.370545 4.134372 2.416537 2.905298 14 C 3.915877 4.121004 6.385384 2.803173 5.017308 15 C 1.749067 4.142574 7.824175 3.020899 4.294377 16 C 5.218503 1.352190 3.587912 3.733133 3.451371 17 C 6.245474 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242574 9.959077 4.387963 5.630746 19 C 6.522250 2.333582 2.342320 4.862854 4.493592 20 C 7.387963 4.108672 2.352906 4.131669 4.659338 21 C 5.947334 3.760090 6.057413 4.198788 1.342230 22 C 1.712244 5.992481 10.132491 5.132865 5.850347 23 C 7.481947 3.589845 1.337420 4.990099 4.985764 24 C 3.978311 7.617113 11.115701 5.177405 6.576509 25 C 7.068717 5.329455 6.576874 4.018814 2.086508 26 C 4.705983 8.707091 12.419510 6.546069 7.708868 27 C 4.969022 8.038230 11.052610 4.886101 6.641572 28 C 6.079707 9.978863 13.521092 7.463401 8.720287 29 C 6.287104 9.399039 12.272168 6.053607 7.789263 30 C 6.764803 10.295571 13.459756 7.256806 8.761217 31 C 8.190137 11.684620 14.718295 8.480227 9.995454 32 H 2.772005 2.352177 6.055204 3.300942 4.102427 33 H 3.282728 3.886760 7.436451 2.583467 2.072628 34 H 3.387941 2.295874 6.353738 3.350894 2.058493 35 H 4.374429 4.970764 6.948092 2.510093 5.175726 36 H 4.787452 3.943195 5.453878 3.084145 5.164525 37 H 3.825914 4.633447 7.067805 3.834425 5.931540 38 H 5.200589 4.596395 6.395971 0.976268 2.442347 39 H 6.451726 4.489805 4.497199 2.318145 3.865737 40 H 6.925024 2.571052 2.606559 5.835774 5.191509 41 H 8.343609 5.192482 2.594902 4.753175 5.460646 42 H 5.848577 3.374644 6.074859 4.870518 2.131697 43 H 2.448293 6.801315 11.091037 6.176864 6.673027 44 H 8.005522 6.333130 7.070936 4.614869 3.127565 45 H 4.438825 8.683291 12.657641 7.046668 7.962868 46 H 4.892590 7.414979 10.127138 3.951835 5.979511 47 H 6.782687 10.838694 14.515737 8.504365 9.630480 48 H 7.110079 9.875992 12.391713 6.205763 8.090137 6 7 8 9 10 6 N 0.000000 7 N 5.072784 0.000000 8 N 6.940197 2.254099 0.000000 9 N 7.604354 10.639835 12.636674 0.000000 10 C 3.217733 2.972539 4.483156 10.352293 0.000000 11 C 2.491191 4.450861 5.924998 10.035686 1.560337 12 C 3.555358 2.423311 3.604869 10.380137 1.545644 13 C 4.660355 3.414762 4.374865 11.797656 1.533371 14 C 3.017794 5.374520 7.003109 10.081451 2.547823 15 C 1.296632 4.883449 6.480948 8.863269 2.551359 16 C 5.511296 4.288402 4.629074 12.897869 2.575567 17 C 5.487199 3.711990 4.708124 12.192221 2.545282 18 C 1.375665 5.969203 7.734273 6.862216 4.425930 19 C 6.841571 5.211312 5.172849 14.195845 3.864705 20 C 6.822388 4.735159 5.242031 13.547025 3.840311 21 C 6.031483 2.196793 1.321494 12.226768 3.589345 22 C 2.312736 6.456871 7.925800 7.773997 4.803509 23 C 7.385289 5.374208 5.438733 14.469246 4.330207 24 C 2.450213 6.675009 8.575177 5.392867 5.530114 25 C 6.382029 1.323146 1.351902 11.680731 4.115546 26 C 3.739035 7.857640 9.650146 4.830780 6.820955 27 C 2.823189 6.465165 8.545135 4.833850 5.580619 28 C 4.872162 8.708558 10.569385 3.508802 7.915586 29 C 4.207666 7.471117 9.567348 3.511695 6.871254 30 C 5.065346 8.540639 10.536354 2.591367 7.943094 31 C 6.460390 9.668699 11.670193 1.162168 9.259449 32 H 3.327432 4.964962 6.078417 10.930335 2.143536 33 H 2.933228 2.723849 4.167105 9.396764 2.156988 34 H 4.027880 3.299636 3.917584 11.056577 2.192821 35 H 2.780324 5.274873 7.146455 9.288886 2.819909 36 H 4.054363 5.497424 6.953290 11.040928 2.762342 37 H 3.255345 6.380585 7.964592 10.132155 3.498196 38 H 3.765670 1.930764 4.058498 9.666353 1.931964 39 H 5.256050 3.571031 4.960661 11.487501 2.702495 40 H 7.574477 6.041674 5.717788 15.035857 4.728089 41 H 7.565551 5.319018 5.839016 13.959555 4.710707 42 H 6.380435 3.225883 2.149958 12.836706 3.995465 43 H 3.356149 7.313546 8.666724 7.746663 5.822786 44 H 7.088912 2.102278 2.147719 11.841787 4.951012 45 H 4.102513 8.277203 9.913696 5.632716 7.117895 46 H 2.438704 5.715666 7.875838 5.656007 4.791426 47 H 5.840027 9.661628 11.448186 3.487801 8.898003 48 H 4.837743 7.602605 9.758227 3.493153 7.195269 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898467 3.074135 0.000000 15 C 1.504035 2.895958 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394543 3.839258 4.483232 17 C 3.559973 3.641991 1.396117 3.617961 4.908804 18 C 3.670325 4.422034 5.896724 4.272910 2.218035 19 C 4.437994 4.399612 2.449868 4.856651 5.819665 20 C 4.734103 4.806555 2.440365 4.676216 6.160448 21 C 4.890743 2.532265 3.596663 6.104880 5.421440 22 C 3.911260 4.560579 6.181610 4.754336 2.436683 23 C 5.066587 5.087673 2.796963 5.185889 6.520401 24 C 4.932975 5.536280 7.029425 5.321543 3.579921 25 C 5.633359 3.472238 4.210601 6.555711 6.139630 26 C 6.163797 6.680051 8.326389 6.593970 4.726975 27 C 5.207237 5.773440 7.034710 5.363778 4.112838 28 C 7.352837 7.802195 9.426201 7.666534 5.972774 29 C 6.568497 7.038832 8.302582 6.633444 5.497893 30 C 7.532609 7.964444 9.421626 7.689375 6.300909 31 C 8.906689 9.284927 10.719480 8.994742 7.711610 32 H 1.094934 2.821457 2.624947 2.153531 2.108753 33 H 2.799007 1.093227 3.462237 4.138168 2.571651 34 H 2.758716 1.090160 2.832786 4.230012 3.102870 35 H 2.161141 4.167660 3.546129 1.090867 2.735198 36 H 2.170873 4.236716 2.702660 1.093063 3.439532 37 H 2.163939 4.698976 4.014408 1.093096 2.718688 38 H 3.217230 2.403591 2.737855 3.769072 3.739958 39 H 3.742953 3.874244 2.127765 3.615124 4.931726 40 H 5.151446 5.082649 3.426008 5.639119 6.461139 41 H 5.616617 5.716585 3.426120 5.377878 7.018630 42 H 5.077139 2.872911 3.899655 6.379147 5.602046 43 H 4.946339 5.438189 7.182978 5.796187 3.496994 44 H 6.482404 4.455074 5.010492 7.271748 6.979127 45 H 6.352352 6.865265 8.598269 6.900672 4.858527 46 H 4.548557 5.164714 6.182657 4.602099 3.699439 47 H 8.294706 8.709932 10.413191 8.642031 6.871815 48 H 7.030917 7.466349 8.549197 6.963477 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629995 6.807182 0.000000 19 C 1.384363 2.782145 7.988784 0.000000 20 C 2.756790 1.390762 8.141359 2.423641 0.000000 21 C 3.714444 4.289749 6.801717 4.473769 4.969046 22 C 6.646056 7.284094 1.372708 7.997414 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901079 7.784279 1.469617 9.252397 9.152962 25 C 4.857984 4.332352 7.233952 5.526197 5.056881 26 C 9.115659 9.143702 2.510216 10.480809 10.508671 27 C 8.093056 7.557332 2.478433 9.395449 8.929858 28 C 10.307739 10.134311 3.778591 11.665625 11.512535 29 C 9.412014 8.723535 3.757901 10.697274 10.085681 30 C 10.446905 9.952366 4.270877 11.770306 11.326918 31 C 11.791049 11.168581 5.700055 13.099974 12.533403 32 H 2.737658 3.837110 4.307424 3.962268 4.801890 33 H 4.133946 4.488785 3.596623 5.466075 5.744833 34 H 2.891814 4.132058 4.747530 4.171614 5.127124 35 H 4.570483 3.837361 4.077923 5.591406 4.993607 36 H 3.384782 2.985135 5.339003 4.164552 3.833090 37 H 4.554604 4.616777 4.296735 5.514041 5.563912 38 H 4.020757 2.915577 4.908676 5.078328 4.234399 39 H 3.349589 1.084259 6.596235 3.866306 2.150506 40 H 2.152655 3.865446 8.640532 1.083350 3.409542 41 H 3.840761 2.165719 8.911896 3.398744 1.084071 42 H 3.636467 4.776081 7.073070 4.322443 5.333950 43 H 7.563838 8.323454 2.218187 8.904272 9.574160 44 H 5.746593 4.884027 7.942147 6.309443 5.514161 45 H 9.242899 9.538832 2.743590 10.610020 10.877458 46 H 7.324384 6.592444 2.662021 8.582370 7.954146 47 H 11.242275 11.166728 4.655877 12.608744 12.543524 48 H 9.749139 8.803117 4.626057 10.979840 10.132395 21 22 23 24 25 21 C 0.000000 22 C 6.856604 0.000000 23 C 5.027930 8.836930 0.000000 24 C 7.787358 2.539047 9.789186 0.000000 25 C 2.085868 7.650960 5.590526 7.917849 0.000000 26 C 8.848054 3.031419 11.092072 1.401956 9.051499 27 C 7.923571 3.772246 9.741360 1.401714 7.696955 28 C 9.877272 4.413749 12.193212 2.423510 9.865981 29 C 9.055585 4.954799 10.973654 2.423491 8.635059 30 C 9.976465 5.219105 12.145577 2.801503 9.681198 31 C 11.199228 6.624801 13.414720 4.230702 10.752578 32 H 4.928910 4.214641 4.827457 5.685283 6.023755 33 H 3.209964 3.808730 6.128322 4.610637 3.867730 34 H 2.647307 4.569320 5.117014 6.005579 4.132810 35 H 6.379171 4.855171 5.742113 4.875795 6.502390 36 H 6.126896 5.779573 4.328584 6.383526 6.555511 37 H 6.988802 4.638182 5.938285 5.353315 7.576504 38 H 3.680185 5.649368 5.132899 5.589714 3.148863 39 H 4.686706 7.264714 3.374555 7.403917 4.290620 40 H 4.977147 8.498053 2.161358 9.968078 6.266657 41 H 5.762200 9.422134 2.143135 9.827709 5.533412 42 H 1.081279 6.921020 5.115378 8.175696 3.145668 43 H 7.592568 1.080552 9.807612 2.948251 8.455355 44 H 3.131122 8.473476 6.180162 8.484982 1.081269 45 H 9.019498 2.736430 11.338943 2.163181 9.450049 46 H 7.300031 4.031004 8.831037 2.144392 6.966464 47 H 10.741896 5.077025 13.186272 3.407542 10.790435 48 H 9.367738 5.896310 11.124338 3.407547 8.717525 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807105 6.131721 8.072743 7.510003 8.386004 33 H 5.703789 4.896810 6.796868 6.133139 6.987094 34 H 7.040937 6.451357 8.255401 7.757269 8.577400 35 H 6.207860 4.664906 7.145794 5.849102 6.997484 36 H 7.674466 6.347012 8.729958 7.584162 8.696147 37 H 6.505788 5.547778 7.602127 6.796694 7.734595 38 H 6.919725 5.225744 7.767012 6.298198 7.501566 39 H 8.792649 6.997614 9.675244 8.071277 9.359619 40 H 11.137676 10.219846 12.371572 11.549116 12.566154 41 H 11.208178 9.474970 12.139398 10.552948 11.846592 42 H 9.168306 8.474576 10.278964 9.663468 10.509700 43 H 2.925931 4.318183 4.261150 5.319274 5.301286 44 H 9.617353 8.113432 10.319520 8.928694 10.007995 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302475 3.269919 0.000000 34 H 9.937584 2.607889 1.781051 0.000000 35 H 8.238955 3.058901 4.231619 4.727255 0.000000 36 H 9.973961 2.502296 4.707784 4.531775 1.776983 37 H 9.043450 2.480499 4.849410 4.872996 1.774874 38 H 8.666298 4.031617 2.576001 3.457049 3.462728 39 H 10.507106 4.290943 4.522608 4.588531 3.514747 40 H 13.922597 4.492897 6.144047 4.650466 6.467546 41 H 12.990142 5.778974 6.599614 6.129387 5.550872 42 H 11.779390 4.885494 3.598451 2.547988 6.810843 43 H 6.636511 5.149125 4.649642 5.350333 5.912323 44 H 10.981441 6.956384 4.760066 5.184858 7.099873 45 H 4.581505 6.841120 5.911960 7.062799 6.674333 46 H 4.600254 5.557911 4.405679 5.942666 3.805800 47 H 2.671529 8.953388 7.688190 9.097333 8.165972 48 H 2.673887 8.037979 6.623017 8.282037 6.066589 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969671 4.804738 0.000000 39 H 3.118175 4.670089 2.432358 0.000000 40 H 4.977650 6.169031 6.054524 4.949560 0.000000 41 H 4.493126 6.262734 4.787557 2.503785 4.296846 42 H 6.390161 7.160941 4.508424 5.347950 4.604157 43 H 6.817050 5.601257 6.642733 8.325670 9.336495 44 H 7.238827 8.323604 3.674286 4.678566 7.084062 45 H 7.987607 6.718179 7.449225 9.299779 11.177802 46 H 5.511997 4.933254 4.312643 5.976716 9.459295 47 H 9.717393 8.516779 8.798553 10.733991 13.276849 48 H 7.828223 7.209834 6.383638 8.044737 11.889716 41 42 43 44 45 41 H 0.000000 42 H 6.216132 0.000000 43 H 10.467256 7.585145 0.000000 44 H 5.802071 4.162224 9.279741 0.000000 45 H 11.648126 9.216728 2.267006 10.098612 0.000000 46 H 8.453420 7.915309 4.784090 7.358498 4.293678 47 H 13.191758 11.096565 4.714173 11.250823 2.456485 48 H 10.495482 10.065903 6.340639 8.890872 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741364334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2845 2648. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1870. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3495 3070. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000253 -0.000001090 -0.000000529 2 9 0.000000119 -0.000000918 -0.000000160 3 9 0.000000056 0.000000124 -0.000000280 4 8 -0.000000077 0.000000449 0.000000224 5 7 -0.000000060 -0.000000248 0.000000941 6 7 0.000000028 -0.000000216 -0.000000444 7 7 -0.000000454 -0.000000230 0.000000891 8 7 -0.000000661 -0.000000863 0.000001359 9 7 -0.000000108 0.000001115 0.000000267 10 6 -0.000000101 0.000000019 -0.000000048 11 6 0.000000134 -0.000000269 -0.000000625 12 6 -0.000000007 -0.000000507 0.000000395 13 6 0.000000091 -0.000000001 0.000000029 14 6 0.000000090 0.000000453 -0.000000840 15 6 0.000000017 -0.000000064 -0.000000581 16 6 0.000000104 -0.000000317 -0.000000543 17 6 -0.000000002 0.000000446 0.000000034 18 6 0.000000210 -0.000000208 -0.000000333 19 6 -0.000000069 -0.000000409 -0.000000395 20 6 0.000000060 0.000000532 -0.000000092 21 6 -0.000000082 -0.000000527 0.000001158 22 6 -0.000000024 -0.000000672 -0.000000522 23 6 0.000000009 0.000000047 -0.000000006 24 6 -0.000000010 0.000000006 -0.000000304 25 6 0.000000355 0.000000305 0.000001776 26 6 -0.000000026 -0.000000150 -0.000000279 27 6 0.000000009 0.000000476 0.000000028 28 6 0.000000094 0.000000122 -0.000000240 29 6 -0.000000067 0.000000852 0.000000026 30 6 -0.000000077 0.000000578 0.000000096 31 6 0.000000028 0.000000928 0.000000148 32 1 0.000000135 -0.000000539 -0.000000696 33 1 -0.000000066 -0.000000462 0.000000408 34 1 0.000000025 -0.000000778 0.000000226 35 1 0.000000078 0.000000608 -0.000000762 36 1 0.000000127 0.000000408 -0.000000959 37 1 0.000000218 0.000000180 -0.000001297 38 1 -0.000000098 0.000000444 0.000000480 39 1 -0.000000072 0.000000805 0.000000075 40 1 0.000000117 -0.000000713 -0.000000406 41 1 -0.000000035 0.000000879 -0.000000004 42 1 -0.000000060 -0.000001102 0.000000919 43 1 0.000000116 -0.000001060 -0.000000517 44 1 -0.000000324 0.000000280 0.000001779 45 1 0.000000098 -0.000000574 -0.000000387 46 1 -0.000000035 0.000000725 -0.000000047 47 1 0.000000015 -0.000000078 -0.000000179 48 1 -0.000000069 0.000001213 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001779 RMS 0.000000519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000057 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= 1.09D-11 DEPred=-1.43D-11 R=-7.62D-01 Trust test=-7.62D-01 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-7.59803233D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390882D-03 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 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 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 0.000035 0.000004 NO Predicted change in Energy=-1.778900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740243 -1.726691 2.571945 2 9 0 -3.562993 -1.071732 1.753725 3 9 0 -7.004174 -1.083845 -1.411531 4 8 0 -0.860873 0.258452 -1.269389 5 7 0 -2.103467 2.031835 0.710602 6 7 0 1.541901 -1.033024 0.241348 7 7 0 -1.798981 2.729512 -0.403062 8 7 0 -3.482937 3.731101 0.711424 9 7 0 8.620923 0.986162 -1.665618 10 6 0 -1.547674 -0.221116 -0.144926 11 6 0 -0.889163 -1.576751 0.259140 12 6 0 -1.407290 0.798727 1.007995 13 6 0 -3.027263 -0.455951 -0.471873 14 6 0 -0.801474 -2.524453 -0.938162 15 6 0 0.471845 -1.400745 0.874606 16 6 0 -3.961824 -0.867184 0.477986 17 6 0 -3.505975 -0.269872 -1.770084 18 6 0 2.641019 -0.979567 1.066900 19 6 0 -5.299322 -1.084678 0.194688 20 6 0 -4.839747 -0.476109 -2.105849 21 6 0 -3.110455 2.639860 1.357023 22 6 0 2.392183 -1.322847 2.372491 23 6 0 -5.716745 -0.880308 -1.111880 24 6 0 3.933583 -0.568409 0.501215 25 6 0 -2.655888 3.736683 -0.357967 26 6 0 5.117461 -0.612715 1.250849 27 6 0 3.990434 -0.117251 -0.824691 28 6 0 6.322815 -0.213601 0.698905 29 6 0 5.191554 0.283478 -1.386934 30 6 0 6.367433 0.238908 -0.627072 31 6 0 7.609996 0.650971 -1.200530 32 1 0 -1.538704 -2.019635 1.021263 33 1 0 -0.345909 1.022486 1.144186 34 1 0 -1.815385 0.405589 1.939310 35 1 0 -0.137763 -2.106965 -1.696570 36 1 0 -1.789390 -2.680569 -1.379111 37 1 0 -0.406945 -3.493533 -0.621793 38 1 0 -1.036874 1.216823 -1.329790 39 1 0 -2.794826 0.038121 -2.528388 40 1 0 -5.988627 -1.401970 0.967884 41 1 0 -5.200493 -0.328862 -3.117477 42 1 0 -3.527734 2.261406 2.279962 43 1 0 3.074642 -1.355107 3.209630 44 1 0 -2.674852 4.499373 -1.124183 45 1 0 5.104032 -0.969955 2.275521 46 1 0 3.073671 -0.085966 -1.403048 47 1 0 7.234567 -0.252418 1.285433 48 1 0 5.227042 0.633157 -2.413331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429028 0.000000 3 F 8.732544 4.675546 0.000000 4 O 4.610880 4.267325 6.289843 0.000000 5 N 5.067327 3.584753 6.182867 2.934159 0.000000 6 N 2.560374 5.324352 8.704596 3.118262 4.785631 7 N 5.929256 4.713059 6.530906 2.781493 1.348967 8 N 7.147326 4.915283 6.331647 4.781017 2.188708 9 N 9.349954 12.820868 15.763666 9.517931 11.034147 10 C 3.857812 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104544 6.358259 2.388550 3.834090 12 C 3.665457 2.949879 6.381481 2.403527 1.446949 13 C 5.007365 2.370545 4.134373 2.416536 2.905293 14 C 3.915886 4.121000 6.385368 2.803177 5.017307 15 C 1.749068 4.142586 7.824176 3.020892 4.294384 16 C 5.218510 1.352190 3.587912 3.733132 3.451364 17 C 6.245471 3.614341 3.609503 2.743426 3.663153 18 C 2.536987 6.242594 9.959079 4.387959 5.630775 19 C 6.522260 2.333582 2.342320 4.862854 4.493586 20 C 7.387963 4.108671 2.352906 4.131668 4.659335 21 C 5.947325 3.760064 6.057386 4.198781 1.342230 22 C 1.712244 5.992500 10.132496 5.132852 5.850353 23 C 7.481953 3.589845 1.337420 4.990098 4.985760 24 C 3.978312 7.617136 11.115701 5.177407 6.576555 25 C 7.068701 5.329441 6.576860 4.018812 2.086508 26 C 4.705983 8.707115 12.419512 6.546068 7.708910 27 C 4.969022 8.038254 11.052606 4.886112 6.641636 28 C 6.079708 9.978890 13.521092 7.463403 8.720341 29 C 6.287104 9.399065 12.272163 6.053620 7.789335 30 C 6.764804 10.295598 13.459753 7.256815 8.761285 31 C 8.190138 11.684649 14.718291 8.480238 9.995528 32 H 2.772008 2.352183 6.055209 3.300943 4.102424 33 H 3.282712 3.886761 7.436452 2.583463 2.072628 34 H 3.387931 2.295877 6.353746 3.350894 2.058493 35 H 4.374440 4.970758 6.948066 2.510094 5.175725 36 H 4.787460 3.943182 5.453857 3.084158 5.164523 37 H 3.825930 4.633448 7.067794 3.834427 5.931539 38 H 5.200572 4.596393 6.395970 0.976267 2.442348 39 H 6.451718 4.489805 4.497198 2.318146 3.865738 40 H 6.925037 2.571051 2.606560 5.835773 5.191501 41 H 8.343608 5.192482 2.594902 4.753175 5.460645 42 H 5.848572 3.374608 6.074822 4.870509 2.131696 43 H 2.448292 6.801335 11.091044 6.176849 6.673030 44 H 8.005505 6.333117 7.070921 4.614869 3.127565 45 H 4.438825 8.683314 12.657645 7.046663 7.962898 46 H 4.892590 7.415002 10.127132 3.951851 5.979578 47 H 6.782687 10.838721 14.515738 8.504366 9.630530 48 H 7.110080 9.876018 12.391705 6.205781 8.090218 6 7 8 9 10 6 N 0.000000 7 N 5.072813 0.000000 8 N 6.940234 2.254099 0.000000 9 N 7.604354 10.639912 12.636789 0.000000 10 C 3.217744 2.972540 4.483146 10.352314 0.000000 11 C 2.491190 4.450863 5.924991 10.035684 1.560337 12 C 3.555388 2.423311 3.604869 10.380193 1.545644 13 C 4.660359 3.414760 4.374841 11.797667 1.533370 14 C 3.017782 5.374523 7.003094 10.081427 2.547822 15 C 1.296631 4.883453 6.480955 8.863269 2.551359 16 C 5.511306 4.288398 4.629044 12.897886 2.575567 17 C 5.487195 3.711992 4.708099 12.192219 2.545281 18 C 1.375665 5.969226 7.734312 6.862216 4.425937 19 C 6.841577 5.211308 5.172813 14.195857 3.864704 20 C 6.822383 4.735160 5.242001 13.547017 3.840310 21 C 6.031519 2.196794 1.321494 12.226869 3.589335 22 C 2.312736 6.456870 7.925816 7.773998 4.803507 23 C 7.385289 5.374207 5.438697 14.469246 4.330206 24 C 2.450213 6.675050 8.575240 5.392867 5.530125 25 C 6.382061 1.323146 1.351902 11.680829 4.115543 26 C 3.739035 7.857676 9.650210 4.830780 6.820965 27 C 2.823189 6.465228 8.545217 4.833850 5.580637 28 C 4.872162 8.708607 10.569466 3.508803 7.915599 29 C 4.207666 7.471190 9.567445 3.511695 6.871274 30 C 5.065346 8.540704 10.536450 2.591367 7.943111 31 C 6.460390 9.668772 11.670301 1.162167 9.259469 32 H 3.327431 4.964962 6.078405 10.930333 2.143537 33 H 2.933269 2.723845 4.167111 9.396830 2.156988 34 H 4.027909 3.299636 3.917584 11.056632 2.192823 35 H 2.780314 5.274876 7.146442 9.288864 2.819906 36 H 4.054354 5.497430 6.953269 11.040907 2.762344 37 H 3.255322 6.380588 7.964580 10.132110 3.498197 38 H 3.765682 1.930767 4.058494 9.666387 1.931964 39 H 5.256043 3.571037 4.960643 11.487492 2.702495 40 H 7.574485 6.041669 5.717750 15.035873 4.728089 41 H 7.565542 5.319020 5.838987 13.959539 4.710706 42 H 6.380471 3.225883 2.149958 12.836811 3.995451 43 H 3.356148 7.313540 8.666740 7.746666 5.822782 44 H 7.088942 2.102278 2.147719 11.841890 4.951010 45 H 4.102513 8.277225 9.913746 5.632717 7.117901 46 H 2.438704 5.715735 7.875919 5.656007 4.791447 47 H 5.840026 9.661673 11.448266 3.487802 8.898015 48 H 4.837742 7.602690 9.758334 3.493153 7.195292 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074127 0.000000 15 C 1.504035 2.895966 3.866445 2.483986 0.000000 16 C 3.161112 3.095450 1.394543 3.839249 4.483238 17 C 3.559970 3.641992 1.396117 3.617949 4.908800 18 C 3.670325 4.422058 5.896729 4.272903 2.218035 19 C 4.437994 4.399613 2.449868 4.856639 5.819670 20 C 4.734099 4.806557 2.440365 4.676201 6.160444 21 C 4.890736 2.532265 3.596642 6.104867 5.421448 22 C 3.911260 4.560583 6.181611 4.754337 2.436683 23 C 5.066585 5.087674 2.796963 5.185874 6.520402 24 C 4.932974 5.536317 7.029432 5.321529 3.579920 25 C 5.633358 3.472238 4.210591 6.555707 6.139635 26 C 6.163796 6.680084 8.326396 6.593959 4.726975 27 C 5.207235 5.773490 7.034719 5.363756 4.112838 28 C 7.352837 7.802235 9.426209 7.666519 5.972774 29 C 6.568496 7.038886 8.302593 6.633420 5.497893 30 C 7.532608 7.964494 9.421636 7.689354 6.300909 31 C 8.906688 9.284981 10.719491 8.994720 7.711610 32 H 1.094934 2.821455 2.624951 2.153531 2.108754 33 H 2.799012 1.093227 3.462237 4.138175 2.571662 34 H 2.758719 1.090160 2.832791 4.230013 3.102880 35 H 2.161141 4.167663 3.546115 1.090867 2.735199 36 H 2.170873 4.236717 2.702653 1.093063 3.439531 37 H 2.163939 4.698978 4.014404 1.093096 2.718685 38 H 3.217230 2.403591 2.737853 3.769075 3.739954 39 H 3.742950 3.874246 2.127766 3.615115 4.931718 40 H 5.151446 5.082649 3.426008 5.639108 6.461146 41 H 5.616612 5.716586 3.426120 5.377862 7.018624 42 H 5.077128 2.872910 3.899628 6.379126 5.602054 43 H 4.946339 5.438190 7.182979 5.796190 3.496994 44 H 6.482404 4.455074 5.010484 7.271746 6.979131 45 H 6.352352 6.865287 8.598274 6.900667 4.858528 46 H 4.548556 5.164767 6.182666 4.602074 3.699439 47 H 8.294705 8.709970 10.413198 8.642017 6.871815 48 H 7.030915 7.466408 8.549208 6.963450 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630006 6.807178 0.000000 19 C 1.384363 2.782145 7.988793 0.000000 20 C 2.756790 1.390762 8.141355 2.423641 0.000000 21 C 3.714417 4.289729 6.801756 4.473739 4.969024 22 C 6.646066 7.284089 1.372708 7.997425 8.548292 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901092 7.784275 1.469617 9.252406 9.152956 25 C 4.857970 4.332344 7.233980 5.526182 5.056871 26 C 9.115673 9.143698 2.510216 10.480820 10.508666 27 C 8.093070 7.557329 2.478433 9.395458 8.929851 28 C 10.307754 10.134308 3.778591 11.665637 11.512530 29 C 9.412029 8.723532 3.757901 10.697283 10.085674 30 C 10.446921 9.952363 4.270877 11.770317 11.326911 31 C 11.791066 11.168579 5.700056 13.099985 12.533396 32 H 2.737664 3.837114 4.307425 3.962275 4.801894 33 H 4.133947 4.488784 3.596655 5.466076 5.744832 34 H 2.891820 4.132064 4.747556 4.171621 5.127131 35 H 4.570470 3.837338 4.077919 5.591388 4.993581 36 H 3.384767 2.985127 5.338998 4.164533 3.833076 37 H 4.554601 4.616768 4.296719 5.514035 5.563902 38 H 4.020755 2.915575 4.908680 5.078327 4.234398 39 H 3.349589 1.084259 6.596225 3.866306 2.150505 40 H 2.152655 3.865446 8.640544 1.083350 3.409542 41 H 3.840760 2.165719 8.911887 3.398744 1.084071 42 H 3.636430 4.776056 7.073113 4.322403 5.333920 43 H 7.563848 8.323449 2.218187 8.904284 9.574158 44 H 5.746580 4.884020 7.942173 6.309429 5.514151 45 H 9.242913 9.538828 2.743591 10.610033 10.877454 46 H 7.324396 6.592441 2.662020 8.582377 7.954139 47 H 11.242290 11.166724 4.655877 12.608757 12.543519 48 H 9.749154 8.803114 4.626057 10.979848 10.132387 21 22 23 24 25 21 C 0.000000 22 C 6.856621 0.000000 23 C 5.027903 8.836934 0.000000 24 C 7.787418 2.539048 9.789187 0.000000 25 C 2.085868 7.650965 5.590513 7.917899 0.000000 26 C 8.848114 3.031420 11.092074 1.401956 9.051546 27 C 7.923647 3.772246 9.741359 1.401714 7.697028 28 C 9.877346 4.413750 12.193214 2.423510 9.866044 29 C 9.055673 4.954799 10.973653 2.423491 8.635146 30 C 9.976552 5.219106 12.145578 2.801503 9.681279 31 C 11.199323 6.624803 13.414720 4.230702 10.752669 32 H 4.928898 4.214642 4.827462 5.685282 6.023751 33 H 3.209971 3.808736 6.128323 4.610685 3.867729 34 H 2.647307 4.569329 5.117021 6.005616 4.132810 35 H 6.379160 4.855175 5.742089 4.875784 6.502386 36 H 6.126876 5.779574 4.328565 6.383515 6.555507 37 H 6.988791 4.638183 5.938275 5.353287 7.576501 38 H 3.680182 5.649357 5.132898 5.589729 3.148863 39 H 4.686693 7.264703 3.374555 7.403908 4.290616 40 H 4.977117 8.498068 2.161358 9.968091 6.266641 41 H 5.762180 9.422127 2.143135 9.827698 5.533404 42 H 1.081279 6.921044 5.115342 8.175759 3.145668 43 H 7.592585 1.080552 9.807618 2.948252 8.455356 44 H 3.131122 8.473478 6.180148 8.485031 1.081269 45 H 9.019546 2.736431 11.338948 2.163181 9.450082 46 H 7.300106 4.031004 8.831035 2.144392 6.966540 47 H 10.741968 5.077026 13.186275 3.407542 10.790495 48 H 9.367833 5.896310 11.124336 3.407547 8.717625 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453296 1.429200 32 H 6.807104 6.131719 8.072742 7.510001 8.386002 33 H 5.703829 4.896872 6.796917 6.133205 6.987154 34 H 7.040971 6.451403 8.255441 7.757320 8.577448 35 H 6.207853 4.664885 7.145782 5.849079 6.997466 36 H 7.674457 6.346995 8.729946 7.584142 8.696129 37 H 6.505764 5.547738 7.602097 6.796650 7.734556 38 H 6.919735 5.225773 7.767029 6.298231 7.501593 39 H 8.792639 6.997605 9.675234 8.071269 9.359611 40 H 11.137692 10.219858 12.371588 11.549128 12.566168 41 H 11.208167 9.474956 12.139386 10.552933 11.846578 42 H 9.168371 8.474652 10.279043 9.663556 10.509789 43 H 2.925932 4.318184 4.261152 5.319275 5.301287 44 H 9.617399 8.113505 10.319583 8.928783 10.008078 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302539 3.269919 0.000000 34 H 9.937637 2.607887 1.781051 0.000000 35 H 8.238935 3.058901 4.231629 4.727258 0.000000 36 H 9.973941 2.502293 4.707790 4.531773 1.776983 37 H 9.043407 2.480501 4.849417 4.872998 1.774873 38 H 8.666329 4.031618 2.575997 3.457050 3.462729 39 H 10.507098 4.290947 4.522606 4.588536 3.514726 40 H 13.922612 4.492902 6.144048 4.650472 6.467529 41 H 12.990127 5.778977 6.599613 6.129394 5.550843 42 H 11.779488 4.885476 3.598460 2.547987 6.810827 43 H 6.636513 5.149127 4.649643 5.350339 5.912329 44 H 10.981536 6.956382 4.760065 5.184858 7.099870 45 H 4.581505 6.841120 5.911988 7.062824 6.674332 46 H 4.600254 5.557910 4.405746 5.942714 3.805772 47 H 2.671529 8.953386 7.688235 9.097371 8.165962 48 H 2.673887 8.037977 6.623088 8.282093 6.066560 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969682 4.804740 0.000000 39 H 3.118175 4.670081 2.432359 0.000000 40 H 4.977629 6.169026 6.054522 4.949560 0.000000 41 H 4.493113 6.262722 4.787555 2.503785 4.296846 42 H 6.390130 7.160924 4.508419 5.347932 4.604114 43 H 6.817052 5.601261 6.642719 8.325658 9.336512 44 H 7.238826 8.323602 3.674287 4.678564 7.084045 45 H 7.987602 6.718165 7.449227 9.299769 11.177818 46 H 5.511977 4.933210 4.312680 5.976708 9.459303 47 H 9.717382 8.516751 8.798568 10.733982 13.276866 48 H 7.828199 7.209785 6.383680 8.044730 11.889726 41 42 43 44 45 41 H 0.000000 42 H 6.216104 0.000000 43 H 10.467250 7.585170 0.000000 44 H 5.802063 4.162224 9.279739 0.000000 45 H 11.648118 9.216783 2.267008 10.098642 0.000000 46 H 8.453405 7.915381 4.784090 7.358575 4.293678 47 H 13.191746 11.096644 4.714174 11.250883 2.456484 48 H 10.495465 10.065997 6.340640 8.890977 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757733 0.0628112 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735376095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1327 383. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3648 231. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 -0.000000010 -0.000000732 -0.000000737 2 9 0.000000051 -0.000000838 -0.000000483 3 9 0.000000011 0.000000125 -0.000000237 4 8 0.000000004 0.000000409 0.000000064 5 7 -0.000000200 -0.000000598 0.000000759 6 7 0.000000100 0.000000221 -0.000000307 7 7 0.000000234 0.000000431 0.000001398 8 7 0.000000383 0.000000011 0.000001743 9 7 -0.000000072 0.000001156 0.000000283 10 6 0.000000121 -0.000000112 0.000000023 11 6 0.000000045 -0.000000013 -0.000000457 12 6 -0.000000053 -0.000000443 0.000000331 13 6 -0.000000070 0.000000010 -0.000000239 14 6 0.000000168 0.000000145 -0.000001006 15 6 0.000000179 -0.000000609 -0.000000433 16 6 -0.000000005 -0.000000534 0.000000149 17 6 -0.000000045 0.000000487 -0.000000062 18 6 -0.000000111 -0.000000288 -0.000000436 19 6 0.000000202 -0.000000367 -0.000000171 20 6 -0.000000095 0.000000497 -0.000000024 21 6 -0.000000237 -0.000000918 0.000000994 22 6 0.000000269 -0.000000902 -0.000000486 23 6 0.000000051 0.000000137 -0.000000449 24 6 0.000000090 0.000000071 -0.000000171 25 6 -0.000001012 -0.000000465 0.000001132 26 6 0.000000132 -0.000000214 -0.000000282 27 6 -0.000000040 0.000000617 -0.000000172 28 6 -0.000000064 0.000000070 -0.000000029 29 6 -0.000000021 0.000000803 0.000000093 30 6 0.000000018 0.000000638 -0.000000053 31 6 -0.000000155 0.000000868 0.000000177 32 1 0.000000114 -0.000000423 -0.000000717 33 1 -0.000000032 -0.000000460 0.000000460 34 1 -0.000000020 -0.000000930 0.000000220 35 1 0.000000100 0.000000663 -0.000000760 36 1 0.000000130 0.000000426 -0.000000944 37 1 0.000000161 0.000000240 -0.000001274 38 1 -0.000000093 0.000000442 0.000000561 39 1 -0.000000024 0.000000785 0.000000132 40 1 0.000000060 -0.000000735 -0.000000390 41 1 -0.000000038 0.000000881 0.000000004 42 1 -0.000000149 -0.000001059 0.000000999 43 1 0.000000141 -0.000001036 -0.000000537 44 1 -0.000000238 0.000000256 0.000001816 45 1 0.000000076 -0.000000574 -0.000000444 46 1 -0.000000011 0.000000695 -0.000000040 47 1 0.000000047 -0.000000061 -0.000000176 48 1 -0.000000092 0.000001230 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001816 RMS 0.000000527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000070 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= -4.55D-13 DEPred=-1.78D-11 R= 2.56D-02 Trust test= 2.56D-02 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.16916317D-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= 2.34390895D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 1.94475 A22 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0.00000 0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 0.00000 0.00000 -0.00000 -0.00000 3.13049 D112 -0.00704 0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.227176D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740236 -1.726736 2.571932 2 9 0 -3.562981 -1.071727 1.753733 3 9 0 -7.004195 -1.083820 -1.411489 4 8 0 -0.860878 0.258418 -1.269415 5 7 0 -2.103433 2.031830 0.710576 6 7 0 1.541891 -1.033033 0.241345 7 7 0 -1.798951 2.729493 -0.403098 8 7 0 -3.482861 3.731129 0.711413 9 7 0 8.620900 0.986241 -1.665580 10 6 0 -1.547674 -0.221136 -0.144942 11 6 0 -0.889170 -1.576772 0.259130 12 6 0 -1.407271 0.798713 1.007971 13 6 0 -3.027268 -0.455961 -0.471874 14 6 0 -0.801486 -2.524480 -0.938168 15 6 0 0.471838 -1.400771 0.874597 16 6 0 -3.961824 -0.867180 0.477997 17 6 0 -3.505991 -0.269882 -1.770081 18 6 0 2.641009 -0.979583 1.066897 19 6 0 -5.299326 -1.084662 0.194713 20 6 0 -4.839769 -0.476107 -2.105831 21 6 0 -3.110394 2.639884 1.357013 22 6 0 2.392176 -1.322885 2.372483 23 6 0 -5.716761 -0.880294 -1.111852 24 6 0 3.933570 -0.568407 0.501220 25 6 0 -2.655838 3.736679 -0.357999 26 6 0 5.117448 -0.612717 1.250854 27 6 0 3.990419 -0.117226 -0.824678 28 6 0 6.322800 -0.213584 0.698918 29 6 0 5.191537 0.283522 -1.386913 30 6 0 6.367416 0.238949 -0.627051 31 6 0 7.609975 0.651033 -1.200500 32 1 0 -1.538714 -2.019649 1.021255 33 1 0 -0.345887 1.022460 1.144157 34 1 0 -1.815367 0.405584 1.939290 35 1 0 -0.137769 -2.107002 -1.696575 36 1 0 -1.789402 -2.680589 -1.379120 37 1 0 -0.406968 -3.493563 -0.621793 38 1 0 -1.036869 1.216790 -1.329819 39 1 0 -2.794846 0.038101 -2.528392 40 1 0 -5.988627 -1.401945 0.967916 41 1 0 -5.200524 -0.328860 -3.117456 42 1 0 -3.527663 2.261448 2.279963 43 1 0 3.074634 -1.355153 3.209622 44 1 0 -2.674800 4.499364 -1.124220 45 1 0 5.104021 -0.969977 2.275519 46 1 0 3.073656 -0.085938 -1.403035 47 1 0 7.234552 -0.252403 1.285446 48 1 0 5.227023 0.633219 -2.413304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429014 0.000000 3 F 8.732536 4.675545 0.000000 4 O 4.610894 4.267326 6.289844 0.000000 5 N 5.067337 3.584762 6.182872 2.934159 0.000000 6 N 2.560373 5.324335 8.704598 3.118259 4.785598 7 N 5.929270 4.713066 6.530909 2.781491 1.348967 8 N 7.147333 4.915311 6.331686 4.781024 2.188708 9 N 9.349953 12.820839 15.763671 9.517920 11.034069 10 C 3.857819 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104540 6.358262 2.388551 3.834090 12 C 3.665467 2.949881 6.381479 2.403529 1.446949 13 C 5.007365 2.370545 4.134372 2.416537 2.905298 14 C 3.915878 4.121004 6.385385 2.803173 5.017308 15 C 1.749067 4.142574 7.824176 3.020899 4.294377 16 C 5.218502 1.352190 3.587912 3.733133 3.451372 17 C 6.245474 3.614341 3.609503 2.743427 3.663155 18 C 2.536987 6.242573 9.959077 4.387962 5.630746 19 C 6.522249 2.333582 2.342320 4.862855 4.493592 20 C 7.387962 4.108672 2.352906 4.131669 4.659338 21 C 5.947331 3.760090 6.057413 4.198788 1.342230 22 C 1.712244 5.992481 10.132491 5.132865 5.850345 23 C 7.481947 3.589845 1.337420 4.990099 4.985764 24 C 3.978311 7.617113 11.115702 5.177405 6.576509 25 C 7.068714 5.329455 6.576873 4.018813 2.086508 26 C 4.705983 8.707091 12.419511 6.546069 7.708868 27 C 4.969022 8.038230 11.052611 4.886102 6.641572 28 C 6.079707 9.978864 13.521092 7.463401 8.720288 29 C 6.287104 9.399040 12.272168 6.053608 7.789263 30 C 6.764803 10.295571 13.459756 7.256806 8.761218 31 C 8.190137 11.684620 14.718295 8.480227 9.995454 32 H 2.772005 2.352177 6.055204 3.300942 4.102427 33 H 3.282724 3.886760 7.436451 2.583467 2.072628 34 H 3.387938 2.295874 6.353738 3.350894 2.058493 35 H 4.374431 4.970764 6.948092 2.510093 5.175725 36 H 4.787453 3.943195 5.453878 3.084145 5.164526 37 H 3.825916 4.633447 7.067806 3.834425 5.931540 38 H 5.200587 4.596395 6.395972 0.976268 2.442347 39 H 6.451725 4.489805 4.497199 2.318145 3.865737 40 H 6.925023 2.571052 2.606559 5.835774 5.191509 41 H 8.343609 5.192482 2.594902 4.753176 5.460646 42 H 5.848574 3.374644 6.074859 4.870518 2.131697 43 H 2.448293 6.801315 11.091036 6.176863 6.673025 44 H 8.005518 6.333130 7.070936 4.614869 3.127565 45 H 4.438825 8.683291 12.657641 7.046668 7.962868 46 H 4.892590 7.414980 10.127138 3.951835 5.979510 47 H 6.782687 10.838694 14.515737 8.504366 9.630480 48 H 7.110079 9.875992 12.391713 6.205764 8.090137 6 7 8 9 10 6 N 0.000000 7 N 5.072784 0.000000 8 N 6.940197 2.254099 0.000000 9 N 7.604354 10.639835 12.636674 0.000000 10 C 3.217733 2.972540 4.483156 10.352294 0.000000 11 C 2.491191 4.450861 5.924999 10.035686 1.560337 12 C 3.555358 2.423311 3.604869 10.380138 1.545644 13 C 4.660355 3.414763 4.374866 11.797656 1.533371 14 C 3.017794 5.374520 7.003109 10.081451 2.547823 15 C 1.296632 4.883448 6.480947 8.863269 2.551358 16 C 5.511297 4.288403 4.629075 12.897869 2.575567 17 C 5.487199 3.711991 4.708124 12.192221 2.545282 18 C 1.375665 5.969202 7.734272 6.862216 4.425930 19 C 6.841571 5.211313 5.172850 14.195846 3.864705 20 C 6.822389 4.735160 5.242032 13.547025 3.840311 21 C 6.031483 2.196793 1.321494 12.226769 3.589345 22 C 2.312736 6.456869 7.925798 7.773997 4.803509 23 C 7.385289 5.374209 5.438734 14.469246 4.330207 24 C 2.450213 6.675008 8.575176 5.392867 5.530114 25 C 6.382030 1.323146 1.351902 11.680732 4.115546 26 C 3.739035 7.857640 9.650146 4.830780 6.820955 27 C 2.823189 6.465164 8.545135 4.833850 5.580619 28 C 4.872162 8.708558 10.569385 3.508803 7.915587 29 C 4.207666 7.471117 9.567348 3.511695 6.871254 30 C 5.065346 8.540639 10.536354 2.591367 7.943094 31 C 6.460390 9.668699 11.670194 1.162168 9.259450 32 H 3.327432 4.964962 6.078417 10.930335 2.143536 33 H 2.933228 2.723849 4.167105 9.396765 2.156988 34 H 4.027880 3.299636 3.917584 11.056578 2.192821 35 H 2.780323 5.274873 7.146455 9.288885 2.819909 36 H 4.054363 5.497426 6.953291 11.040927 2.762342 37 H 3.255344 6.380585 7.964593 10.132154 3.498196 38 H 3.765670 1.930764 4.058498 9.666354 1.931964 39 H 5.256050 3.571032 4.960661 11.487501 2.702495 40 H 7.574477 6.041675 5.717789 15.035858 4.728089 41 H 7.565551 5.319019 5.839017 13.959556 4.710707 42 H 6.380435 3.225883 2.149958 12.836707 3.995465 43 H 3.356149 7.313543 8.666721 7.746663 5.822785 44 H 7.088912 2.102278 2.147719 11.841788 4.951011 45 H 4.102512 8.277202 9.913696 5.632716 7.117895 46 H 2.438704 5.715665 7.875837 5.656007 4.791426 47 H 5.840027 9.661628 11.448187 3.487801 8.898003 48 H 4.837743 7.602605 9.758226 3.493153 7.195269 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522310 2.527556 0.000000 14 C 1.529497 3.898467 3.074136 0.000000 15 C 1.504035 2.895958 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394543 3.839258 4.483232 17 C 3.559973 3.641991 1.396117 3.617962 4.908804 18 C 3.670325 4.422033 5.896724 4.272910 2.218035 19 C 4.437994 4.399612 2.449868 4.856651 5.819665 20 C 4.734103 4.806555 2.440365 4.676217 6.160449 21 C 4.890743 2.532265 3.596663 6.104880 5.421439 22 C 3.911260 4.560577 6.181609 4.754336 2.436683 23 C 5.066587 5.087673 2.796963 5.185889 6.520402 24 C 4.932975 5.536280 7.029426 5.321543 3.579921 25 C 5.633359 3.472238 4.210600 6.555710 6.139630 26 C 6.163796 6.680051 8.326389 6.593969 4.726975 27 C 5.207237 5.773440 7.034710 5.363778 4.112838 28 C 7.352837 7.802196 9.426201 7.666534 5.972774 29 C 6.568497 7.038832 8.302583 6.633443 5.497893 30 C 7.532609 7.964445 9.421627 7.689374 6.300909 31 C 8.906689 9.284928 10.719481 8.994742 7.711610 32 H 1.094934 2.821457 2.624947 2.153531 2.108753 33 H 2.799006 1.093227 3.462237 4.138167 2.571650 34 H 2.758716 1.090160 2.832786 4.230012 3.102869 35 H 2.161141 4.167659 3.546129 1.090867 2.735198 36 H 2.170873 4.236717 2.702661 1.093063 3.439532 37 H 2.163939 4.698976 4.014409 1.093096 2.718688 38 H 3.217230 2.403591 2.737855 3.769072 3.739957 39 H 3.742953 3.874244 2.127765 3.615125 4.931726 40 H 5.151446 5.082649 3.426008 5.639120 6.461139 41 H 5.616617 5.716585 3.426120 5.377879 7.018630 42 H 5.077139 2.872911 3.899655 6.379147 5.602045 43 H 4.946339 5.438187 7.182978 5.796187 3.496994 44 H 6.482404 4.455074 5.010492 7.271747 6.979126 45 H 6.352351 6.865265 8.598269 6.900672 4.858527 46 H 4.548558 5.164714 6.182657 4.602099 3.699440 47 H 8.294705 8.709933 10.413191 8.642030 6.871815 48 H 7.030917 7.466349 8.549198 6.963477 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629995 6.807182 0.000000 19 C 1.384363 2.782145 7.988784 0.000000 20 C 2.756790 1.390762 8.141359 2.423641 0.000000 21 C 3.714444 4.289749 6.801716 4.473769 4.969046 22 C 6.646055 7.284094 1.372708 7.997414 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901079 7.784279 1.469617 9.252397 9.152962 25 C 4.857984 4.332351 7.233951 5.526197 5.056880 26 C 9.115659 9.143702 2.510216 10.480809 10.508671 27 C 8.093057 7.557332 2.478433 9.395449 8.929858 28 C 10.307739 10.134311 3.778591 11.665625 11.512536 29 C 9.412015 8.723536 3.757901 10.697274 10.085682 30 C 10.446905 9.952366 4.270877 11.770306 11.326918 31 C 11.791050 11.168582 5.700055 13.099974 12.533403 32 H 2.737658 3.837110 4.307424 3.962268 4.801890 33 H 4.133946 4.488785 3.596622 5.466075 5.744833 34 H 2.891814 4.132058 4.747530 4.171614 5.127124 35 H 4.570483 3.837361 4.077923 5.591406 4.993607 36 H 3.384782 2.985136 5.339003 4.164553 3.833091 37 H 4.554605 4.616777 4.296735 5.514041 5.563913 38 H 4.020757 2.915577 4.908675 5.078328 4.234400 39 H 3.349589 1.084259 6.596235 3.866306 2.150506 40 H 2.152655 3.865446 8.640532 1.083350 3.409542 41 H 3.840761 2.165719 8.911896 3.398744 1.084071 42 H 3.636467 4.776081 7.073070 4.322443 5.333950 43 H 7.563837 8.323454 2.218187 8.904272 9.574160 44 H 5.746593 4.884027 7.942146 6.309443 5.514160 45 H 9.242899 9.538832 2.743590 10.610020 10.877458 46 H 7.324384 6.592444 2.662021 8.582371 7.954147 47 H 11.242275 11.166728 4.655877 12.608745 12.543525 48 H 9.749140 8.803117 4.626057 10.979841 10.132396 21 22 23 24 25 21 C 0.000000 22 C 6.856602 0.000000 23 C 5.027931 8.836930 0.000000 24 C 7.787358 2.539047 9.789186 0.000000 25 C 2.085868 7.650958 5.590526 7.917849 0.000000 26 C 8.848055 3.031419 11.092072 1.401956 9.051499 27 C 7.923571 3.772246 9.741360 1.401714 7.696955 28 C 9.877273 4.413749 12.193212 2.423510 9.865982 29 C 9.055586 4.954799 10.973654 2.423491 8.635060 30 C 9.976466 5.219105 12.145578 2.801503 9.681199 31 C 11.199228 6.624801 13.414720 4.230702 10.752579 32 H 4.928910 4.214641 4.827457 5.685283 6.023754 33 H 3.209964 3.808728 6.128322 4.610637 3.867730 34 H 2.647307 4.569319 5.117013 6.005579 4.132810 35 H 6.379171 4.855172 5.742113 4.875795 6.502389 36 H 6.126897 5.779574 4.328585 6.383525 6.555511 37 H 6.988802 4.638183 5.938286 5.353314 7.576504 38 H 3.680185 5.649367 5.132899 5.589714 3.148863 39 H 4.686706 7.264714 3.374555 7.403918 4.290619 40 H 4.977148 8.498053 2.161358 9.968078 6.266657 41 H 5.762200 9.422134 2.143135 9.827710 5.533411 42 H 1.081279 6.921018 5.115378 8.175696 3.145668 43 H 7.592566 1.080552 9.807612 2.948251 8.455353 44 H 3.131122 8.473474 6.180161 8.484982 1.081269 45 H 9.019499 2.736430 11.338943 2.163181 9.450050 46 H 7.300031 4.031004 8.831037 2.144392 6.966463 47 H 10.741897 5.077025 13.186272 3.407542 10.790436 48 H 9.367738 5.896310 11.124339 3.407547 8.717525 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807105 6.131721 8.072743 7.510004 8.386004 33 H 5.703789 4.896810 6.796869 6.133140 6.987095 34 H 7.040938 6.451357 8.255401 7.757269 8.577400 35 H 6.207860 4.664906 7.145794 5.849102 6.997484 36 H 7.674466 6.347012 8.729958 7.584162 8.696147 37 H 6.505786 5.547777 7.602126 6.796693 7.734594 38 H 6.919725 5.225744 7.767012 6.298198 7.501566 39 H 8.792649 6.997614 9.675244 8.071278 9.359620 40 H 11.137676 10.219846 12.371572 11.549116 12.566154 41 H 11.208178 9.474970 12.139398 10.552949 11.846592 42 H 9.168306 8.474577 10.278964 9.663468 10.509701 43 H 2.925931 4.318183 4.261150 5.319274 5.301286 44 H 9.617353 8.113432 10.319521 8.928694 10.007996 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302476 3.269919 0.000000 34 H 9.937585 2.607889 1.781051 0.000000 35 H 8.238955 3.058901 4.231619 4.727255 0.000000 36 H 9.973961 2.502295 4.707784 4.531775 1.776983 37 H 9.043448 2.480500 4.849409 4.872996 1.774874 38 H 8.666298 4.031617 2.576001 3.457049 3.462728 39 H 10.507107 4.290944 4.522608 4.588531 3.514747 40 H 13.922598 4.492897 6.144047 4.650466 6.467546 41 H 12.990142 5.778974 6.599615 6.129387 5.550872 42 H 11.779391 4.885494 3.598451 2.547989 6.810843 43 H 6.636511 5.149125 4.649640 5.350332 5.912324 44 H 10.981442 6.956384 4.760067 5.184858 7.099872 45 H 4.581505 6.841120 5.911960 7.062800 6.674333 46 H 4.600254 5.557912 4.405679 5.942666 3.805800 47 H 2.671529 8.953388 7.688191 9.097334 8.165971 48 H 2.673887 8.037979 6.623017 8.282038 6.066589 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969672 4.804738 0.000000 39 H 3.118176 4.670090 2.432359 0.000000 40 H 4.977650 6.169032 6.054524 4.949560 0.000000 41 H 4.493127 6.262736 4.787557 2.503785 4.296846 42 H 6.390161 7.160941 4.508424 5.347950 4.604157 43 H 6.817050 5.601258 6.642732 8.325669 9.336495 44 H 7.238827 8.323604 3.674286 4.678565 7.084062 45 H 7.987606 6.718177 7.449225 9.299779 11.177802 46 H 5.511997 4.933254 4.312642 5.976716 9.459295 47 H 9.717393 8.516777 8.798554 10.733992 13.276849 48 H 7.828223 7.209834 6.383639 8.044737 11.889716 41 42 43 44 45 41 H 0.000000 42 H 6.216131 0.000000 43 H 10.467255 7.585143 0.000000 44 H 5.802070 4.162224 9.279739 0.000000 45 H 11.648127 9.216729 2.267007 10.098612 0.000000 46 H 8.453420 7.915309 4.784090 7.358497 4.293678 47 H 13.191758 11.096566 4.714173 11.250823 2.456485 48 H 10.495483 10.065903 6.340639 8.890873 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757726 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741745512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2971. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1621 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2971. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2264 2180. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000299 -0.000001219 -0.000000550 2 9 0.000000119 -0.000000919 -0.000000158 3 9 0.000000065 0.000000126 -0.000000279 4 8 -0.000000105 0.000000450 0.000000230 5 7 -0.000000023 -0.000000154 0.000000982 6 7 0.000000042 -0.000000260 -0.000000472 7 7 -0.000000688 -0.000000485 0.000000653 8 7 -0.000000976 -0.000001123 0.000001167 9 7 -0.000000102 0.000001116 0.000000264 10 6 -0.000000108 0.000000032 -0.000000064 11 6 0.000000135 -0.000000298 -0.000000632 12 6 -0.000000028 -0.000000470 0.000000390 13 6 0.000000098 -0.000000007 0.000000053 14 6 0.000000089 0.000000462 -0.000000817 15 6 -0.000000022 0.000000036 -0.000000543 16 6 0.000000089 -0.000000312 -0.000000590 17 6 0.000000021 0.000000445 0.000000060 18 6 0.000000243 -0.000000256 -0.000000331 19 6 -0.000000049 -0.000000402 -0.000000397 20 6 0.000000060 0.000000531 -0.000000100 21 6 0.000000028 -0.000000430 0.000001261 22 6 -0.000000049 -0.000000574 -0.000000500 23 6 -0.000000005 0.000000033 0.000000030 24 6 -0.000000011 -0.000000003 -0.000000314 25 6 0.000000757 0.000000594 0.000002080 26 6 -0.000000036 -0.000000155 -0.000000273 27 6 0.000000009 0.000000472 0.000000040 28 6 0.000000103 0.000000129 -0.000000248 29 6 -0.000000072 0.000000855 0.000000027 30 6 -0.000000079 0.000000576 0.000000101 31 6 0.000000028 0.000000929 0.000000148 32 1 0.000000145 -0.000000546 -0.000000701 33 1 -0.000000061 -0.000000454 0.000000407 34 1 0.000000023 -0.000000770 0.000000224 35 1 0.000000079 0.000000609 -0.000000762 36 1 0.000000124 0.000000412 -0.000000963 37 1 0.000000213 0.000000183 -0.000001297 38 1 -0.000000099 0.000000455 0.000000484 39 1 -0.000000068 0.000000809 0.000000064 40 1 0.000000121 -0.000000710 -0.000000415 41 1 -0.000000037 0.000000881 -0.000000013 42 1 -0.000000050 -0.000001095 0.000000910 43 1 0.000000106 -0.000001052 -0.000000521 44 1 -0.000000336 0.000000274 0.000001764 45 1 0.000000098 -0.000000572 -0.000000388 46 1 -0.000000037 0.000000722 -0.000000049 47 1 0.000000015 -0.000000078 -0.000000177 48 1 -0.000000069 0.000001212 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 RMS 0.000000538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000602 RMS 0.000000084 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -4.55D-13 DEPred=-2.23D-11 R= 2.04D-02 Trust test= 2.04D-02 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.85626677D-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= 2.34390882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 0.00000 0.00000 0.00000 0.00000 1.94474 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 -0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 -0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 -0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05250 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 -0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92267 0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 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2.10118 A77 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00001 0.00001 0.00641 D2 3.12694 0.00000 0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 -0.00000 0.00000 -0.00001 -0.00001 -0.00466 D4 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D5 -2.79238 -0.00000 0.00000 -0.00000 -0.00000 -2.79238 D6 -0.71241 0.00000 0.00000 -0.00000 -0.00000 -0.71241 D7 1.41114 0.00000 0.00000 -0.00000 -0.00000 1.41114 D8 3.10118 0.00000 0.00000 -0.00000 -0.00000 3.10118 D9 0.00207 0.00000 0.00000 0.00001 0.00001 0.00208 D10 -0.99655 -0.00000 0.00000 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3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.139488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740244 -1.726692 2.571946 2 9 0 -3.562994 -1.071732 1.753725 3 9 0 -7.004173 -1.083846 -1.411534 4 8 0 -0.860872 0.258454 -1.269387 5 7 0 -2.103468 2.031836 0.710603 6 7 0 1.541901 -1.033024 0.241348 7 7 0 -1.798983 2.729512 -0.403061 8 7 0 -3.482941 3.731099 0.711423 9 7 0 8.620924 0.986161 -1.665619 10 6 0 -1.547674 -0.221115 -0.144925 11 6 0 -0.889163 -1.576750 0.259141 12 6 0 -1.407291 0.798728 1.007996 13 6 0 -3.027262 -0.455951 -0.471873 14 6 0 -0.801474 -2.524452 -0.938161 15 6 0 0.471846 -1.400745 0.874607 16 6 0 -3.961824 -0.867183 0.477985 17 6 0 -3.505974 -0.269872 -1.770084 18 6 0 2.641019 -0.979567 1.066900 19 6 0 -5.299322 -1.084678 0.194687 20 6 0 -4.839745 -0.476109 -2.105850 21 6 0 -3.110458 2.639859 1.357024 22 6 0 2.392184 -1.322846 2.372491 23 6 0 -5.716744 -0.880308 -1.111881 24 6 0 3.933583 -0.568410 0.501215 25 6 0 -2.655889 3.736684 -0.357966 26 6 0 5.117461 -0.612715 1.250849 27 6 0 3.990435 -0.117253 -0.824692 28 6 0 6.322816 -0.213601 0.698904 29 6 0 5.191555 0.283476 -1.386935 30 6 0 6.367434 0.238907 -0.627073 31 6 0 7.609997 0.650970 -1.200531 32 1 0 -1.538704 -2.019634 1.021264 33 1 0 -0.345910 1.022488 1.144188 34 1 0 -1.815386 0.405590 1.939311 35 1 0 -0.137764 -2.106964 -1.696569 36 1 0 -1.789390 -2.680568 -1.379110 37 1 0 -0.406945 -3.493533 -0.621792 38 1 0 -1.036874 1.216824 -1.329789 39 1 0 -2.794824 0.038121 -2.528388 40 1 0 -5.988627 -1.401970 0.967882 41 1 0 -5.200491 -0.328862 -3.117478 42 1 0 -3.527737 2.261404 2.279961 43 1 0 3.074642 -1.355106 3.209631 44 1 0 -2.674854 4.499374 -1.124181 45 1 0 5.104032 -0.969955 2.275521 46 1 0 3.073671 -0.085968 -1.403048 47 1 0 7.234568 -0.252417 1.285432 48 1 0 5.227043 0.633155 -2.413332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429030 0.000000 3 F 8.732546 4.675546 0.000000 4 O 4.610880 4.267325 6.289843 0.000000 5 N 5.067329 3.584752 6.182867 2.934159 0.000000 6 N 2.560374 5.324353 8.704596 3.118262 4.785633 7 N 5.929257 4.713058 6.530905 2.781493 1.348967 8 N 7.147329 4.915281 6.331644 4.781017 2.188708 9 N 9.349954 12.820869 15.763665 9.517931 11.034149 10 C 3.857812 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104544 6.358259 2.388550 3.834090 12 C 3.665459 2.949879 6.381481 2.403527 1.446949 13 C 5.007366 2.370545 4.134372 2.416536 2.905293 14 C 3.915886 4.120999 6.385367 2.803177 5.017307 15 C 1.749068 4.142587 7.824176 3.020892 4.294385 16 C 5.218512 1.352190 3.587912 3.733132 3.451363 17 C 6.245471 3.614341 3.609503 2.743426 3.663152 18 C 2.536987 6.242595 9.959079 4.387959 5.630778 19 C 6.522261 2.333582 2.342320 4.862854 4.493585 20 C 7.387963 4.108671 2.352906 4.131668 4.659335 21 C 5.947328 3.760062 6.057384 4.198781 1.342230 22 C 1.712244 5.992501 10.132497 5.132852 5.850355 23 C 7.481954 3.589845 1.337420 4.990098 4.985759 24 C 3.978312 7.617137 11.115701 5.177407 6.576558 25 C 7.068703 5.329440 6.576860 4.018813 2.086508 26 C 4.705983 8.707117 12.419512 6.546067 7.708913 27 C 4.969022 8.038255 11.052606 4.886112 6.641639 28 C 6.079707 9.978891 13.521092 7.463403 8.720343 29 C 6.287104 9.399067 12.272162 6.053620 7.789338 30 C 6.764804 10.295599 13.459752 7.256815 8.761287 31 C 8.190138 11.684650 14.718290 8.480238 9.995530 32 H 2.772008 2.352184 6.055209 3.300943 4.102423 33 H 3.282714 3.886762 7.436452 2.583463 2.072628 34 H 3.387933 2.295877 6.353746 3.350894 2.058493 35 H 4.374440 4.970758 6.948064 2.510094 5.175725 36 H 4.787459 3.943181 5.453855 3.084158 5.164522 37 H 3.825929 4.633448 7.067793 3.834427 5.931539 38 H 5.200573 4.596392 6.395970 0.976267 2.442348 39 H 6.451718 4.489805 4.497198 2.318145 3.865738 40 H 6.925039 2.571051 2.606560 5.835773 5.191500 41 H 8.343608 5.192482 2.594902 4.753174 5.460645 42 H 5.848575 3.374606 6.074820 4.870509 2.131696 43 H 2.448292 6.801336 11.091044 6.176848 6.673031 44 H 8.005507 6.333116 7.070921 4.614869 3.127565 45 H 4.438825 8.683315 12.657645 7.046662 7.962900 46 H 4.892590 7.415003 10.127131 3.951851 5.979581 47 H 6.782687 10.838722 14.515738 8.504366 9.630532 48 H 7.110080 9.876018 12.391704 6.205781 8.090221 6 7 8 9 10 6 N 0.000000 7 N 5.072815 0.000000 8 N 6.940236 2.254099 0.000000 9 N 7.604354 10.639915 12.636794 0.000000 10 C 3.217744 2.972540 4.483145 10.352314 0.000000 11 C 2.491190 4.450863 5.924990 10.035684 1.560337 12 C 3.555390 2.423311 3.604869 10.380194 1.545644 13 C 4.660360 3.414759 4.374840 11.797667 1.533370 14 C 3.017781 5.374523 7.003093 10.081427 2.547822 15 C 1.296631 4.883454 6.480956 8.863269 2.551359 16 C 5.511306 4.288396 4.629041 12.897886 2.575567 17 C 5.487194 3.711991 4.708097 12.192218 2.545281 18 C 1.375665 5.969228 7.734315 6.862216 4.425937 19 C 6.841577 5.211307 5.172810 14.195857 3.864704 20 C 6.822383 4.735159 5.241998 13.547016 3.840310 21 C 6.031522 2.196794 1.321494 12.226872 3.589334 22 C 2.312736 6.456871 7.925819 7.773998 4.803507 23 C 7.385289 5.374205 5.438694 14.469245 4.330206 24 C 2.450213 6.675052 8.575243 5.392867 5.530126 25 C 6.382063 1.323146 1.351902 11.680832 4.115543 26 C 3.739035 7.857678 9.650213 4.830780 6.820965 27 C 2.823189 6.465231 8.545221 4.833850 5.580638 28 C 4.872162 8.708609 10.569470 3.508803 7.915600 29 C 4.207666 7.471193 9.567449 3.511695 6.871274 30 C 5.065346 8.540707 10.536454 2.591367 7.943111 31 C 6.460390 9.668775 11.670305 1.162167 9.259469 32 H 3.327431 4.964961 6.078404 10.930333 2.143537 33 H 2.933272 2.723845 4.167112 9.396832 2.156988 34 H 4.027911 3.299636 3.917584 11.056634 2.192823 35 H 2.780314 5.274876 7.146441 9.288864 2.819906 36 H 4.054354 5.497430 6.953267 11.040906 2.762344 37 H 3.255321 6.380588 7.964579 10.132110 3.498196 38 H 3.765683 1.930767 4.058494 9.666387 1.931964 39 H 5.256042 3.571036 4.960641 11.487491 2.702495 40 H 7.574485 6.041668 5.717747 15.035873 4.728089 41 H 7.565541 5.319019 5.838985 13.959537 4.710706 42 H 6.380473 3.225883 2.149958 12.836815 3.995451 43 H 3.356148 7.313541 8.666742 7.746666 5.822782 44 H 7.088944 2.102278 2.147719 11.841892 4.951010 45 H 4.102513 8.277227 9.913749 5.632717 7.117901 46 H 2.438704 5.715739 7.875923 5.656007 4.791448 47 H 5.840027 9.661675 11.448270 3.487802 8.898015 48 H 4.837742 7.602693 9.758339 3.493153 7.195292 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074126 0.000000 15 C 1.504035 2.895967 3.866445 2.483986 0.000000 16 C 3.161112 3.095450 1.394543 3.839248 4.483239 17 C 3.559970 3.641992 1.396117 3.617948 4.908800 18 C 3.670325 4.422060 5.896729 4.272903 2.218035 19 C 4.437994 4.399613 2.449868 4.856638 5.819671 20 C 4.734099 4.806557 2.440365 4.676199 6.160444 21 C 4.890736 2.532265 3.596641 6.104866 5.421449 22 C 3.911260 4.560585 6.181611 4.754337 2.436683 23 C 5.066584 5.087674 2.796963 5.185872 6.520402 24 C 4.932974 5.536319 7.029432 5.321529 3.579920 25 C 5.633358 3.472237 4.210591 6.555707 6.139636 26 C 6.163796 6.680085 8.326396 6.593959 4.726975 27 C 5.207235 5.773492 7.034719 5.363755 4.112838 28 C 7.352837 7.802237 9.426209 7.666519 5.972774 29 C 6.568496 7.038888 8.302593 6.633419 5.497893 30 C 7.532608 7.964496 9.421636 7.689354 6.300909 31 C 8.906688 9.284982 10.719491 8.994720 7.711610 32 H 1.094934 2.821455 2.624952 2.153531 2.108754 33 H 2.799013 1.093227 3.462237 4.138176 2.571664 34 H 2.758719 1.090160 2.832792 4.230013 3.102881 35 H 2.161141 4.167663 3.546114 1.090867 2.735199 36 H 2.170873 4.236717 2.702652 1.093063 3.439531 37 H 2.163939 4.698978 4.014404 1.093096 2.718685 38 H 3.217231 2.403591 2.737853 3.769075 3.739954 39 H 3.742950 3.874246 2.127766 3.615114 4.931718 40 H 5.151446 5.082649 3.426008 5.639107 6.461146 41 H 5.616612 5.716586 3.426120 5.377861 7.018624 42 H 5.077127 2.872910 3.899627 6.379125 5.602055 43 H 4.946339 5.438191 7.182979 5.796190 3.496994 44 H 6.482404 4.455074 5.010484 7.271746 6.979131 45 H 6.352352 6.865289 8.598274 6.900668 4.858528 46 H 4.548556 5.164770 6.182666 4.602073 3.699439 47 H 8.294705 8.709971 10.413198 8.642018 6.871815 48 H 7.030915 7.466410 8.549208 6.963449 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630007 6.807178 0.000000 19 C 1.384363 2.782145 7.988794 0.000000 20 C 2.756790 1.390762 8.141354 2.423641 0.000000 21 C 3.714415 4.289729 6.801758 4.473738 4.969023 22 C 6.646067 7.284089 1.372708 7.997426 8.548292 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901093 7.784275 1.469617 9.252407 9.152956 25 C 4.857970 4.332345 7.233982 5.526182 5.056872 26 C 9.115673 9.143698 2.510216 10.480821 10.508665 27 C 8.093071 7.557328 2.478433 9.395458 8.929850 28 C 10.307755 10.134307 3.778591 11.665638 11.512529 29 C 9.412029 8.723532 3.757901 10.697283 10.085673 30 C 10.446921 9.952362 4.270877 11.770317 11.326910 31 C 11.791067 11.168578 5.700056 13.099985 12.533395 32 H 2.737665 3.837114 4.307425 3.962275 4.801894 33 H 4.133947 4.488783 3.596658 5.466076 5.744832 34 H 2.891820 4.132064 4.747558 4.171621 5.127131 35 H 4.570469 3.837337 4.077919 5.591386 4.993579 36 H 3.384766 2.985126 5.338997 4.164532 3.833074 37 H 4.554600 4.616767 4.296719 5.514034 5.563900 38 H 4.020755 2.915575 4.908681 5.078326 4.234398 39 H 3.349589 1.084259 6.596224 3.866306 2.150505 40 H 2.152655 3.865446 8.640545 1.083350 3.409542 41 H 3.840760 2.165719 8.911886 3.398744 1.084071 42 H 3.636428 4.776055 7.073116 4.322401 5.333918 43 H 7.563850 8.323449 2.218187 8.904285 9.574158 44 H 5.746579 4.884021 7.942175 6.309428 5.514151 45 H 9.242914 9.538828 2.743591 10.610034 10.877454 46 H 7.324397 6.592440 2.662020 8.582377 7.954138 47 H 11.242291 11.166723 4.655877 12.608758 12.543519 48 H 9.749154 8.803113 4.626057 10.979848 10.132385 21 22 23 24 25 21 C 0.000000 22 C 6.856623 0.000000 23 C 5.027902 8.836935 0.000000 24 C 7.787421 2.539048 9.789187 0.000000 25 C 2.085868 7.650966 5.590513 7.917901 0.000000 26 C 8.848117 3.031420 11.092074 1.401956 9.051548 27 C 7.923650 3.772246 9.741358 1.401714 7.697030 28 C 9.877349 4.413750 12.193214 2.423510 9.866046 29 C 9.055676 4.954799 10.973652 2.423491 8.635149 30 C 9.976555 5.219106 12.145577 2.801503 9.681282 31 C 11.199327 6.624803 13.414720 4.230702 10.752672 32 H 4.928897 4.214642 4.827463 5.685282 6.023751 33 H 3.209971 3.808738 6.128323 4.610687 3.867728 34 H 2.647307 4.569330 5.117021 6.005618 4.132810 35 H 6.379160 4.855175 5.742088 4.875784 6.502387 36 H 6.126875 5.779574 4.328563 6.383514 6.555507 37 H 6.988790 4.638183 5.938274 5.353287 7.576502 38 H 3.680182 5.649357 5.132897 5.589729 3.148864 39 H 4.686693 7.264702 3.374555 7.403907 4.290618 40 H 4.977115 8.498069 2.161357 9.968092 6.266640 41 H 5.762179 9.422127 2.143135 9.827697 5.533405 42 H 1.081279 6.921046 5.115340 8.175762 3.145668 43 H 7.592587 1.080552 9.807619 2.948252 8.455357 44 H 3.131122 8.473479 6.180148 8.485033 1.081269 45 H 9.019548 2.736431 11.338948 2.163181 9.450083 46 H 7.300109 4.031004 8.831034 2.144392 6.966543 47 H 10.741971 5.077026 13.186275 3.407542 10.790496 48 H 9.367837 5.896310 11.124335 3.407547 8.717628 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453296 1.429200 32 H 6.807104 6.131719 8.072742 7.510001 8.386002 33 H 5.703832 4.896875 6.796919 6.133208 6.987157 34 H 7.040973 6.451406 8.255443 7.757322 8.577450 35 H 6.207853 4.664884 7.145782 5.849078 6.997466 36 H 7.674457 6.346994 8.729946 7.584142 8.696129 37 H 6.505764 5.547737 7.602097 6.796649 7.734555 38 H 6.919736 5.225774 7.767029 6.298232 7.501593 39 H 8.792638 6.997604 9.675233 8.071268 9.359609 40 H 11.137693 10.219858 12.371589 11.549128 12.566169 41 H 11.208166 9.474955 12.139385 10.552931 11.846576 42 H 9.168374 8.474656 10.279046 9.663559 10.509793 43 H 2.925932 4.318184 4.261152 5.319275 5.301287 44 H 9.617401 8.113508 10.319585 8.928786 10.008080 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302541 3.269920 0.000000 34 H 9.937639 2.607887 1.781051 0.000000 35 H 8.238935 3.058901 4.231631 4.727258 0.000000 36 H 9.973941 2.502293 4.707790 4.531773 1.776983 37 H 9.043407 2.480501 4.849418 4.872998 1.774873 38 H 8.666329 4.031618 2.575996 3.457050 3.462729 39 H 10.507097 4.290947 4.522606 4.588537 3.514724 40 H 13.922613 4.492903 6.144049 4.650472 6.467528 41 H 12.990125 5.778977 6.599613 6.129394 5.550841 42 H 11.779492 4.885475 3.598460 2.547987 6.810826 43 H 6.636513 5.149127 4.649644 5.350340 5.912329 44 H 10.981539 6.956382 4.760064 5.184857 7.099871 45 H 4.581505 6.841121 5.911989 7.062826 6.674332 46 H 4.600254 5.557910 4.405749 5.942716 3.805771 47 H 2.671529 8.953387 7.688237 9.097373 8.165962 48 H 2.673887 8.037976 6.623091 8.282095 6.066560 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969682 4.804740 0.000000 39 H 3.118174 4.670080 2.432359 0.000000 40 H 4.977628 6.169025 6.054522 4.949560 0.000000 41 H 4.493112 6.262720 4.787555 2.503785 4.296846 42 H 6.390128 7.160923 4.508419 5.347931 4.604112 43 H 6.817052 5.601261 6.642719 8.325658 9.336514 44 H 7.238826 8.323603 3.674288 4.678565 7.084045 45 H 7.987602 6.718165 7.449227 9.299768 11.177820 46 H 5.511977 4.933209 4.312681 5.976707 9.459304 47 H 9.717382 8.516751 8.798568 10.733980 13.276867 48 H 7.828199 7.209784 6.383681 8.044728 11.889726 41 42 43 44 45 41 H 0.000000 42 H 6.216103 0.000000 43 H 10.467249 7.585173 0.000000 44 H 5.802063 4.162224 9.279740 0.000000 45 H 11.648117 9.216786 2.267008 10.098644 0.000000 46 H 8.453403 7.915384 4.784090 7.358578 4.293678 47 H 13.191745 11.096648 4.714174 11.250884 2.456485 48 H 10.495464 10.066001 6.340640 8.890980 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757733 0.0628112 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1734766300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3573. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1449 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3307 2883. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 -0.000000065 -0.000000568 -0.000000700 2 9 0.000000053 -0.000000839 -0.000000473 3 9 0.000000002 0.000000123 -0.000000240 4 8 0.000000036 0.000000412 0.000000063 5 7 -0.000000253 -0.000000704 0.000000684 6 7 0.000000078 0.000000305 -0.000000274 7 7 0.000000533 0.000000760 0.000001733 8 7 0.000000782 0.000000357 0.000002024 9 7 -0.000000077 0.000001155 0.000000284 10 6 0.000000131 -0.000000119 0.000000031 11 6 0.000000044 0.000000007 -0.000000457 12 6 -0.000000035 -0.000000491 0.000000339 13 6 -0.000000083 0.000000006 -0.000000243 14 6 0.000000168 0.000000139 -0.000001024 15 6 0.000000226 -0.000000739 -0.000000473 16 6 0.000000013 -0.000000532 0.000000166 17 6 -0.000000066 0.000000491 -0.000000082 18 6 -0.000000135 -0.000000231 -0.000000443 19 6 0.000000172 -0.000000374 -0.000000174 20 6 -0.000000093 0.000000498 -0.000000019 21 6 -0.000000379 -0.000001059 0.000000861 22 6 0.000000291 -0.000001031 -0.000000517 23 6 0.000000068 0.000000145 -0.000000468 24 6 0.000000085 0.000000086 -0.000000163 25 6 -0.000001516 -0.000000858 0.000000700 26 6 0.000000139 -0.000000212 -0.000000284 27 6 -0.000000040 0.000000619 -0.000000183 28 6 -0.000000072 0.000000069 -0.000000029 29 6 -0.000000018 0.000000797 0.000000097 30 6 0.000000021 0.000000644 -0.000000056 31 6 -0.000000156 0.000000865 0.000000179 32 1 0.000000107 -0.000000413 -0.000000708 33 1 -0.000000031 -0.000000474 0.000000466 34 1 -0.000000018 -0.000000939 0.000000219 35 1 0.000000101 0.000000660 -0.000000761 36 1 0.000000136 0.000000421 -0.000000945 37 1 0.000000164 0.000000237 -0.000001275 38 1 -0.000000094 0.000000421 0.000000554 39 1 -0.000000031 0.000000782 0.000000140 40 1 0.000000058 -0.000000738 -0.000000382 41 1 -0.000000037 0.000000880 0.000000012 42 1 -0.000000157 -0.000001064 0.000001005 43 1 0.000000150 -0.000001049 -0.000000535 44 1 -0.000000226 0.000000270 0.000001837 45 1 0.000000076 -0.000000578 -0.000000443 46 1 -0.000000008 0.000000697 -0.000000038 47 1 0.000000047 -0.000000064 -0.000000174 48 1 -0.000000094 0.000001230 0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000802 RMS 0.000000106 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= 1.46D-11 DEPred=-3.14D-11 R=-4.64D-01 Trust test=-4.64D-01 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.08138900D-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= 2.34390897D-03 Quartic linear search produced a step of -0.62590. Iteration 1 RMS(Cart)= 0.00002733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 -0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 -0.00000 0.00000 3.23567 R3 2.55527 -0.00000 -0.00000 0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 -0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 -0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 -0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 -0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 -0.00000 0.00000 2.49726 R14 2.55472 -0.00000 -0.00000 0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 -0.00000 0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 -0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 -0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 -0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 -0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 -0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 -0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 -0.00000 0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 -0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 -0.00000 0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 -0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 -0.00000 0.00000 2.04723 R36 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 -0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 0.00000 2.64886 R42 2.04330 -0.00000 -0.00000 0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 -0.00000 0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 -0.00000 0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 -0.00000 0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 -0.00000 0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 -0.00000 0.00000 2.04999 R49 2.64701 -0.00000 -0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 -0.00000 0.00000 2.05018 R51 2.70080 -0.00000 -0.00000 0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.363375D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726729 2.571935 2 9 0 -3.562984 -1.071730 1.753731 3 9 0 -7.004190 -1.083828 -1.411499 4 8 0 -0.860877 0.258428 -1.269408 5 7 0 -2.103442 2.031831 0.710582 6 7 0 1.541894 -1.033029 0.241346 7 7 0 -1.798960 2.729497 -0.403090 8 7 0 -3.482881 3.731122 0.711414 9 7 0 8.620906 0.986220 -1.665591 10 6 0 -1.547674 -0.221130 -0.144938 11 6 0 -0.889169 -1.576766 0.259133 12 6 0 -1.407276 0.798718 1.007977 13 6 0 -3.027266 -0.455958 -0.471874 14 6 0 -0.801482 -2.524473 -0.938166 15 6 0 0.471840 -1.400765 0.874600 16 6 0 -3.961824 -0.867182 0.477994 17 6 0 -3.505987 -0.269879 -1.770081 18 6 0 2.641011 -0.979579 1.066899 19 6 0 -5.299325 -1.084668 0.194706 20 6 0 -4.839763 -0.476107 -2.105835 21 6 0 -3.110410 2.639879 1.357015 22 6 0 2.392178 -1.322878 2.372485 23 6 0 -5.716757 -0.880298 -1.111859 24 6 0 3.933574 -0.568407 0.501219 25 6 0 -2.655850 3.736682 -0.357991 26 6 0 5.117451 -0.612715 1.250853 27 6 0 3.990423 -0.117233 -0.824681 28 6 0 6.322804 -0.213587 0.698915 29 6 0 5.191541 0.283510 -1.386919 30 6 0 6.367420 0.238938 -0.627056 31 6 0 7.609981 0.651017 -1.200508 32 1 0 -1.538712 -2.019645 1.021257 33 1 0 -0.345893 1.022468 1.144165 34 1 0 -1.815373 0.405587 1.939295 35 1 0 -0.137766 -2.106992 -1.696573 36 1 0 -1.789398 -2.680581 -1.379118 37 1 0 -0.406964 -3.493555 -0.621793 38 1 0 -1.036871 1.216799 -1.329812 39 1 0 -2.794841 0.038108 -2.528391 40 1 0 -5.988626 -1.401954 0.967908 41 1 0 -5.200516 -0.328860 -3.117461 42 1 0 -3.527682 2.261438 2.279962 43 1 0 3.074637 -1.355146 3.209624 44 1 0 -2.674812 4.499368 -1.124211 45 1 0 5.104024 -0.969969 2.275520 46 1 0 3.073660 -0.085947 -1.403038 47 1 0 7.234556 -0.252405 1.285443 48 1 0 5.227028 0.633202 -2.413312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429018 0.000000 3 F 8.732539 4.675545 0.000000 4 O 4.610893 4.267325 6.289843 0.000000 5 N 5.067340 3.584761 6.182870 2.934159 0.000000 6 N 2.560374 5.324338 8.704597 3.118260 4.785606 7 N 5.929271 4.713065 6.530908 2.781491 1.348967 8 N 7.147336 4.915306 6.331676 4.781022 2.188708 9 N 9.349954 12.820846 15.763669 9.517923 11.034090 10 C 3.857819 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104541 6.358261 2.388551 3.834090 12 C 3.665469 2.949881 6.381480 2.403528 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905297 14 C 3.915878 4.121002 6.385380 2.803174 5.017307 15 C 1.749067 4.142576 7.824175 3.020898 4.294380 16 C 5.218505 1.352190 3.587912 3.733133 3.451370 17 C 6.245474 3.614341 3.609503 2.743426 3.663153 18 C 2.536987 6.242578 9.959078 4.387962 5.630755 19 C 6.522253 2.333582 2.342320 4.862854 4.493591 20 C 7.387963 4.108671 2.352906 4.131669 4.659336 21 C 5.947335 3.760086 6.057407 4.198786 1.342230 22 C 1.712244 5.992486 10.132493 5.132863 5.850350 23 C 7.481949 3.589845 1.337420 4.990098 4.985763 24 C 3.978311 7.617118 11.115701 5.177406 6.576521 25 C 7.068715 5.329454 6.576873 4.018813 2.086508 26 C 4.705983 8.707097 12.419511 6.546069 7.708880 27 C 4.969022 8.038236 11.052609 4.886105 6.641589 28 C 6.079707 9.978870 13.521092 7.463402 8.720302 29 C 6.287104 9.399046 12.272167 6.053611 7.789283 30 C 6.764803 10.295578 13.459755 7.256809 8.761236 31 C 8.190138 11.684627 14.718294 8.480230 9.995474 32 H 2.772006 2.352177 6.055205 3.300942 4.102426 33 H 3.282726 3.886760 7.436452 2.583467 2.072629 34 H 3.387942 2.295875 6.353739 3.350895 2.058493 35 H 4.374431 4.970762 6.948086 2.510094 5.175726 36 H 4.787454 3.943191 5.453872 3.084147 5.164524 37 H 3.825917 4.633445 7.067801 3.834426 5.931540 38 H 5.200586 4.596395 6.395971 0.976267 2.442347 39 H 6.451725 4.489805 4.497199 2.318145 3.865735 40 H 6.925027 2.571052 2.606559 5.835774 5.191508 41 H 8.343610 5.192482 2.594902 4.753175 5.460645 42 H 5.848579 3.374637 6.074849 4.870516 2.131697 43 H 2.448293 6.801320 11.091039 6.176861 6.673030 44 H 8.005520 6.333129 7.070935 4.614869 3.127565 45 H 4.438825 8.683297 12.657642 7.046667 7.962877 46 H 4.892590 7.414985 10.127136 3.951839 5.979529 47 H 6.782687 10.838701 14.515737 8.504366 9.630494 48 H 7.110080 9.875998 12.391711 6.205768 8.090159 6 7 8 9 10 6 N 0.000000 7 N 5.072791 0.000000 8 N 6.940207 2.254099 0.000000 9 N 7.604354 10.639856 12.636705 0.000000 10 C 3.217736 2.972539 4.483154 10.352299 0.000000 11 C 2.491190 4.450861 5.924997 10.035685 1.560337 12 C 3.555366 2.423311 3.604869 10.380153 1.545644 13 C 4.660356 3.414761 4.374860 11.797659 1.533371 14 C 3.017791 5.374520 7.003105 10.081444 2.547822 15 C 1.296632 4.883450 6.480950 8.863269 2.551359 16 C 5.511298 4.288402 4.629068 12.897873 2.575567 17 C 5.487198 3.711989 4.708117 12.192221 2.545282 18 C 1.375665 5.969209 7.734283 6.862216 4.425932 19 C 6.841572 5.211312 5.172841 14.195848 3.864704 20 C 6.822387 4.735159 5.242023 13.547023 3.840310 21 C 6.031492 2.196793 1.321494 12.226795 3.589342 22 C 2.312736 6.456872 7.925806 7.773998 4.803509 23 C 7.385289 5.374208 5.438724 14.469246 4.330207 24 C 2.450213 6.675020 8.575193 5.392867 5.530117 25 C 6.382037 1.323146 1.351902 11.680757 4.115546 26 C 3.739035 7.857650 9.650163 4.830780 6.820958 27 C 2.823189 6.465181 8.545157 4.833850 5.580624 28 C 4.872162 8.708571 10.569406 3.508803 7.915590 29 C 4.207666 7.471136 9.567374 3.511695 6.871259 30 C 5.065346 8.540656 10.536379 2.591367 7.943098 31 C 6.460390 9.668719 11.670222 1.162168 9.259455 32 H 3.327432 4.964962 6.078414 10.930334 2.143536 33 H 2.933239 2.723849 4.167107 9.396783 2.156988 34 H 4.027888 3.299636 3.917584 11.056593 2.192821 35 H 2.780320 5.274874 7.146452 9.288878 2.819909 36 H 4.054360 5.497424 6.953284 11.040921 2.762342 37 H 3.255340 6.380585 7.964589 10.132143 3.498196 38 H 3.765673 1.930764 4.058496 9.666363 1.931964 39 H 5.256049 3.571031 4.960654 11.487499 2.702495 40 H 7.574478 6.041674 5.717781 15.035861 4.728089 41 H 7.565549 5.319017 5.839008 13.959551 4.710706 42 H 6.380444 3.225883 2.149958 12.836735 3.995462 43 H 3.356148 7.313546 8.666731 7.746665 5.822786 44 H 7.088919 2.102278 2.147719 11.841813 4.951012 45 H 4.102513 8.277209 9.913709 5.632717 7.117897 46 H 2.438703 5.715684 7.875859 5.656007 4.791432 47 H 5.840027 9.661640 11.448207 3.487802 8.898006 48 H 4.837742 7.602628 9.758255 3.493153 7.195275 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074133 0.000000 15 C 1.504035 2.895961 3.866445 2.483987 0.000000 16 C 3.161110 3.095451 1.394543 3.839255 4.483233 17 C 3.559973 3.641990 1.396117 3.617958 4.908804 18 C 3.670325 4.422041 5.896725 4.272908 2.218035 19 C 4.437994 4.399612 2.449868 4.856647 5.819666 20 C 4.734102 4.806555 2.440365 4.676212 6.160448 21 C 4.890742 2.532265 3.596658 6.104877 5.421443 22 C 3.911260 4.560581 6.181610 4.754336 2.436683 23 C 5.066586 5.087673 2.796963 5.185885 6.520401 24 C 4.932974 5.536291 7.029427 5.321539 3.579921 25 C 5.633359 3.472238 4.210600 6.555710 6.139632 26 C 6.163796 6.680060 8.326391 6.593967 4.726975 27 C 5.207236 5.773453 7.034712 5.363771 4.112838 28 C 7.352837 7.802206 9.426203 7.666530 5.972774 29 C 6.568497 7.038847 8.302585 6.633437 5.497893 30 C 7.532609 7.964458 9.421629 7.689369 6.300909 31 C 8.906689 9.284942 10.719483 8.994736 7.711610 32 H 1.094934 2.821457 2.624948 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138170 2.571654 34 H 2.758718 1.090160 2.832787 4.230012 3.102874 35 H 2.161141 4.167661 3.546127 1.090867 2.735197 36 H 2.170873 4.236716 2.702658 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718687 38 H 3.217230 2.403591 2.737855 3.769073 3.739957 39 H 3.742953 3.874243 2.127765 3.615123 4.931725 40 H 5.151445 5.082649 3.426008 5.639116 6.461140 41 H 5.616616 5.716584 3.426120 5.377875 7.018629 42 H 5.077137 2.872911 3.899648 6.379142 5.602049 43 H 4.946339 5.438191 7.182979 5.796187 3.496994 44 H 6.482404 4.455074 5.010491 7.271747 6.979128 45 H 6.352352 6.865271 8.598271 6.900671 4.858527 46 H 4.548557 5.164728 6.182660 4.602091 3.699439 47 H 8.294705 8.709943 10.413193 8.642027 6.871815 48 H 7.030916 7.466365 8.549200 6.963469 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629998 6.807182 0.000000 19 C 1.384363 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714439 4.289743 6.801727 4.473763 4.969040 22 C 6.646058 7.284093 1.372708 7.997417 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901082 7.784278 1.469617 9.252399 9.152961 25 C 4.857983 4.332350 7.233959 5.526196 5.056880 26 C 9.115662 9.143702 2.510216 10.480812 10.508670 27 C 8.093060 7.557331 2.478433 9.395451 8.929857 28 C 10.307743 10.134310 3.778591 11.665628 11.512534 29 C 9.412018 8.723535 3.757901 10.697276 10.085680 30 C 10.446909 9.952365 4.270877 11.770308 11.326916 31 C 11.791054 11.168581 5.700055 13.099977 12.533401 32 H 2.737659 3.837111 4.307425 3.962269 4.801891 33 H 4.133946 4.488784 3.596632 5.466075 5.744832 34 H 2.891814 4.132058 4.747538 4.171615 5.127124 35 H 4.570480 3.837357 4.077921 5.591402 4.993602 36 H 3.384777 2.985133 5.339001 4.164547 3.833086 37 H 4.554602 4.616774 4.296732 5.514037 5.563909 38 H 4.020757 2.915576 4.908677 5.078328 4.234399 39 H 3.349589 1.084259 6.596233 3.866306 2.150506 40 H 2.152655 3.865446 8.640535 1.083350 3.409542 41 H 3.840761 2.165719 8.911894 3.398744 1.084071 42 H 3.636459 4.776074 7.073082 4.322434 5.333941 43 H 7.563841 8.323454 2.218187 8.904275 9.574160 44 H 5.746592 4.884026 7.942153 6.309442 5.514159 45 H 9.242903 9.538832 2.743591 10.610024 10.877457 46 H 7.324387 6.592443 2.662020 8.582372 7.954145 47 H 11.242279 11.166727 4.655877 12.608748 12.543523 48 H 9.749143 8.803116 4.626057 10.979842 10.132393 21 22 23 24 25 21 C 0.000000 22 C 6.856610 0.000000 23 C 5.027924 8.836931 0.000000 24 C 7.787374 2.539047 9.789187 0.000000 25 C 2.085868 7.650962 5.590525 7.917861 0.000000 26 C 8.848070 3.031419 11.092073 1.401956 9.051510 27 C 7.923591 3.772246 9.741359 1.401714 7.696974 28 C 9.877292 4.413749 12.193212 2.423510 9.865997 29 C 9.055608 4.954799 10.973654 2.423491 8.635082 30 C 9.976488 5.219106 12.145577 2.801503 9.681219 31 C 11.199253 6.624802 13.414720 4.230702 10.752601 32 H 4.928908 4.214641 4.827458 5.685283 6.023754 33 H 3.209966 3.808733 6.128322 4.610650 3.867729 34 H 2.647307 4.569325 5.117014 6.005590 4.132810 35 H 6.379169 4.855171 5.742108 4.875791 6.502390 36 H 6.126891 5.779573 4.328579 6.383522 6.555510 37 H 6.988799 4.638182 5.938281 5.353309 7.576504 38 H 3.680184 5.649366 5.132899 5.589718 3.148863 39 H 4.686701 7.264712 3.374555 7.403916 4.290618 40 H 4.977142 8.498057 2.161357 9.968081 6.266656 41 H 5.762194 9.422133 2.143135 9.827707 5.533411 42 H 1.081279 6.921028 5.115369 8.175713 3.145668 43 H 7.592575 1.080552 9.807614 2.948251 8.455357 44 H 3.131122 8.473477 6.180161 8.484994 1.081269 45 H 9.019511 2.736431 11.338945 2.163181 9.450057 46 H 7.300051 4.031004 8.831037 2.144392 6.966484 47 H 10.741915 5.077026 13.186273 3.407542 10.790450 48 H 9.367763 5.896310 11.124337 3.407547 8.717551 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807105 6.131720 8.072743 7.510003 8.386004 33 H 5.703800 4.896827 6.796882 6.133158 6.987111 34 H 7.040948 6.451370 8.255413 7.757284 8.577414 35 H 6.207857 4.664899 7.145789 5.849094 6.997478 36 H 7.674464 6.347007 8.729955 7.584156 8.696141 37 H 6.505782 5.547768 7.602120 6.796683 7.734585 38 H 6.919728 5.225752 7.767017 6.298207 7.501573 39 H 8.792647 6.997612 9.675242 8.071276 9.359618 40 H 11.137680 10.219849 12.371576 11.549119 12.566157 41 H 11.208175 9.474967 12.139395 10.552944 11.846588 42 H 9.168323 8.474597 10.278985 9.663491 10.509724 43 H 2.925932 4.318184 4.261151 5.319274 5.301287 44 H 9.617364 8.113451 10.319536 8.928717 10.008016 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302494 3.269919 0.000000 34 H 9.937600 2.607889 1.781051 0.000000 35 H 8.238948 3.058901 4.231622 4.727256 0.000000 36 H 9.973954 2.502295 4.707785 4.531774 1.776983 37 H 9.043439 2.480499 4.849412 4.872997 1.774874 38 H 8.666306 4.031617 2.576000 3.457049 3.462729 39 H 10.507105 4.290945 4.522608 4.588531 3.514744 40 H 13.922601 4.492897 6.144048 4.650466 6.467542 41 H 12.990138 5.778974 6.599614 6.129387 5.550866 42 H 11.779416 4.885490 3.598452 2.547988 6.810840 43 H 6.636512 5.149126 4.649644 5.350337 5.912323 44 H 10.981465 6.956384 4.760066 5.184858 7.099873 45 H 4.581505 6.841121 5.911968 7.062807 6.674332 46 H 4.600254 5.557911 4.405698 5.942680 3.805791 47 H 2.671529 8.953388 7.688203 9.097345 8.165968 48 H 2.673887 8.037978 6.623037 8.282053 6.066580 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969673 4.804739 0.000000 39 H 3.118175 4.670088 2.432358 0.000000 40 H 4.977644 6.169028 6.054524 4.949560 0.000000 41 H 4.493123 6.262731 4.787556 2.503785 4.296846 42 H 6.390153 7.160937 4.508423 5.347944 4.604147 43 H 6.817050 5.601258 6.642731 8.325668 9.336499 44 H 7.238826 8.323604 3.674286 4.678565 7.084061 45 H 7.987606 6.718176 7.449225 9.299777 11.177806 46 H 5.511990 4.933243 4.312652 5.976715 9.459297 47 H 9.717390 8.516773 8.798557 10.733989 13.276853 48 H 7.828215 7.209821 6.383650 8.044735 11.889718 41 42 43 44 45 41 H 0.000000 42 H 6.216123 0.000000 43 H 10.467255 7.585154 0.000000 44 H 5.802070 4.162224 9.279742 0.000000 45 H 11.648125 9.216743 2.267007 10.098619 0.000000 46 H 8.453416 7.915328 4.784090 7.358518 4.293678 47 H 13.191755 11.096586 4.714173 11.250837 2.456485 48 H 10.495478 10.065928 6.340640 8.890899 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757727 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1738847873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= 0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. 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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2995. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3040 2460. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2995. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2722 1526. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000140 -0.000000904 -0.000000581 2 9 0.000000095 -0.000000893 -0.000000254 3 9 0.000000030 0.000000122 -0.000000272 4 8 -0.000000006 0.000000435 0.000000195 5 7 -0.000000054 -0.000000369 0.000000903 6 7 0.000000041 -0.000000075 -0.000000377 7 7 -0.000000129 0.000000106 0.000001169 8 7 -0.000000166 -0.000000477 0.000001572 9 7 -0.000000113 0.000001126 0.000000283 10 6 -0.000000037 -0.000000047 -0.000000018 11 6 0.000000087 -0.000000183 -0.000000576 12 6 -0.000000067 -0.000000536 0.000000366 13 6 0.000000021 0.000000010 -0.000000058 14 6 0.000000107 0.000000353 -0.000000905 15 6 0.000000104 -0.000000254 -0.000000550 16 6 0.000000071 -0.000000379 -0.000000336 17 6 -0.000000019 0.000000453 -0.000000001 18 6 0.000000072 -0.000000225 -0.000000381 19 6 0.000000020 -0.000000399 -0.000000308 20 6 0.000000011 0.000000522 -0.000000079 21 6 -0.000000226 -0.000000706 0.000001012 22 6 0.000000089 -0.000000798 -0.000000519 23 6 0.000000032 0.000000078 -0.000000156 24 6 0.000000020 0.000000026 -0.000000256 25 6 -0.000000289 -0.000000061 0.000001427 26 6 0.000000062 -0.000000168 -0.000000272 27 6 0.000000003 0.000000534 -0.000000080 28 6 0.000000038 0.000000110 -0.000000205 29 6 -0.000000027 0.000000830 0.000000070 30 6 -0.000000044 0.000000600 0.000000051 31 6 -0.000000051 0.000000898 0.000000161 32 1 0.000000144 -0.000000503 -0.000000696 33 1 -0.000000045 -0.000000451 0.000000405 34 1 0.000000029 -0.000000839 0.000000243 35 1 0.000000082 0.000000629 -0.000000767 36 1 0.000000131 0.000000405 -0.000000954 37 1 0.000000202 0.000000204 -0.000001291 38 1 -0.000000105 0.000000439 0.000000503 39 1 -0.000000062 0.000000797 0.000000092 40 1 0.000000100 -0.000000721 -0.000000395 41 1 -0.000000037 0.000000880 -0.000000002 42 1 -0.000000086 -0.000001087 0.000000953 43 1 0.000000131 -0.000001052 -0.000000515 44 1 -0.000000290 0.000000273 0.000001805 45 1 0.000000087 -0.000000570 -0.000000398 46 1 -0.000000025 0.000000720 -0.000000040 47 1 0.000000018 -0.000000075 -0.000000171 48 1 -0.000000085 0.000001221 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001805 RMS 0.000000508 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 0.000000015 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= -3.05D-11 DEPred=-3.36D-11 R= 9.06D-01 Trust test= 9.06D-01 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-6.28635533D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 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-3.13561 D102 0.01473 -0.00000 0.00000 -0.00000 -0.00000 0.01473 D103 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00106 0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D119 3.13648 0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.241293D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726696 2.571943 2 9 0 -3.562991 -1.071732 1.753726 3 9 0 -7.004179 -1.083841 -1.411523 4 8 0 -0.860874 0.258446 -1.269394 5 7 0 -2.103460 2.031834 0.710597 6 7 0 1.541899 -1.033025 0.241347 7 7 0 -1.798975 2.729509 -0.403068 8 7 0 -3.482921 3.731107 0.711423 9 7 0 8.620919 0.986175 -1.665611 10 6 0 -1.547674 -0.221120 -0.144930 11 6 0 -0.889164 -1.576755 0.259138 12 6 0 -1.407287 0.798724 1.007990 13 6 0 -3.027264 -0.455953 -0.471874 14 6 0 -0.801475 -2.524458 -0.938163 15 6 0 0.471844 -1.400750 0.874605 16 6 0 -3.961824 -0.867184 0.477988 17 6 0 -3.505979 -0.269874 -1.770083 18 6 0 2.641016 -0.979569 1.066900 19 6 0 -5.299323 -1.084676 0.194692 20 6 0 -4.839751 -0.476108 -2.105845 21 6 0 -3.110444 2.639865 1.357021 22 6 0 2.392181 -1.322852 2.372490 23 6 0 -5.716749 -0.880306 -1.111874 24 6 0 3.933580 -0.568408 0.501216 25 6 0 -2.655878 3.736682 -0.357974 26 6 0 5.117458 -0.612715 1.250850 27 6 0 3.990431 -0.117246 -0.824688 28 6 0 6.322813 -0.213598 0.698907 29 6 0 5.191551 0.283486 -1.386930 30 6 0 6.367430 0.238915 -0.627068 31 6 0 7.609993 0.650982 -1.200524 32 1 0 -1.538706 -2.019638 1.021261 33 1 0 -0.345905 1.022481 1.144181 34 1 0 -1.815382 0.405587 1.939306 35 1 0 -0.137764 -2.106972 -1.696571 36 1 0 -1.789391 -2.680573 -1.379113 37 1 0 -0.406949 -3.493539 -0.621793 38 1 0 -1.036873 1.216816 -1.329795 39 1 0 -2.794830 0.038118 -2.528389 40 1 0 -5.988627 -1.401966 0.967890 41 1 0 -5.200499 -0.328861 -3.117472 42 1 0 -3.527720 2.261414 2.279962 43 1 0 3.074640 -1.355114 3.209629 44 1 0 -2.674842 4.499372 -1.124190 45 1 0 5.104029 -0.969960 2.275520 46 1 0 3.073668 -0.085959 -1.403045 47 1 0 7.234564 -0.252416 1.285435 48 1 0 5.227039 0.633169 -2.413326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429024 0.000000 3 F 8.732542 4.675546 0.000000 4 O 4.610882 4.267325 6.289843 0.000000 5 N 5.067326 3.584755 6.182869 2.934159 0.000000 6 N 2.560374 5.324348 8.704597 3.118261 4.785624 7 N 5.929256 4.713062 6.530909 2.781493 1.348967 8 N 7.147324 4.915290 6.331657 4.781019 2.188708 9 N 9.349954 12.820862 15.763668 9.517929 11.034132 10 C 3.857812 2.896539 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358260 2.388550 3.834090 12 C 3.665456 2.949879 6.381481 2.403528 1.446949 13 C 5.007364 2.370545 4.134373 2.416537 2.905295 14 C 3.915885 4.121001 6.385372 2.803176 5.017307 15 C 1.749067 4.142583 7.824176 3.020893 4.294382 16 C 5.218508 1.352190 3.587912 3.733132 3.451366 17 C 6.245471 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242590 9.959078 4.387959 5.630769 19 C 6.522257 2.333582 2.342320 4.862854 4.493588 20 C 7.387962 4.108671 2.352906 4.131669 4.659336 21 C 5.947324 3.760070 6.057392 4.198783 1.342230 22 C 1.712244 5.992495 10.132495 5.132854 5.850350 23 C 7.481952 3.589845 1.337420 4.990099 4.985761 24 C 3.978312 7.617131 11.115701 5.177406 6.576546 25 C 7.068701 5.329444 6.576863 4.018812 2.086508 26 C 4.705983 8.707110 12.419512 6.546068 7.708902 27 C 4.969022 8.038249 11.052608 4.886110 6.641623 28 C 6.079707 9.978885 13.521092 7.463403 8.720331 29 C 6.287104 9.399061 12.272164 6.053618 7.789321 30 C 6.764803 10.295593 13.459754 7.256814 8.761272 31 C 8.190138 11.684643 14.718292 8.480236 9.995514 32 H 2.772008 2.352182 6.055208 3.300943 4.102424 33 H 3.282711 3.886761 7.436452 2.583464 2.072628 34 H 3.387930 2.295876 6.353744 3.350894 2.058493 35 H 4.374439 4.970760 6.948072 2.510094 5.175725 36 H 4.787459 3.943185 5.453862 3.084155 5.164524 37 H 3.825929 4.633448 7.067797 3.834426 5.931539 38 H 5.200574 4.596393 6.395971 0.976267 2.442348 39 H 6.451719 4.489805 4.497199 2.318146 3.865737 40 H 6.925034 2.571051 2.606560 5.835774 5.191503 41 H 8.343608 5.192482 2.594902 4.753175 5.460646 42 H 5.848569 3.374616 6.074830 4.870511 2.131696 43 H 2.448293 6.801330 11.091042 6.176851 6.673027 44 H 8.005505 6.333120 7.070925 4.614869 3.127565 45 H 4.438825 8.683309 12.657644 7.046664 7.962892 46 H 4.892590 7.414998 10.127134 3.951847 5.979564 47 H 6.782687 10.838716 14.515738 8.504366 9.630521 48 H 7.110080 9.876013 12.391707 6.205778 8.090202 6 7 8 9 10 6 N 0.000000 7 N 5.072807 0.000000 8 N 6.940226 2.254099 0.000000 9 N 7.604354 10.639897 12.636767 0.000000 10 C 3.217741 2.972541 4.483148 10.352310 0.000000 11 C 2.491190 4.450863 5.924992 10.035685 1.560337 12 C 3.555382 2.423311 3.604869 10.380183 1.545644 13 C 4.660359 3.414762 4.374847 11.797666 1.533370 14 C 3.017784 5.374523 7.003098 10.081431 2.547822 15 C 1.296631 4.883452 6.480953 8.863269 2.551358 16 C 5.511304 4.288400 4.629051 12.897883 2.575567 17 C 5.487196 3.711993 4.708105 12.192220 2.545282 18 C 1.375665 5.969220 7.734303 6.862216 4.425935 19 C 6.841576 5.211311 5.172822 14.195855 3.864704 20 C 6.822384 4.735162 5.242008 13.547019 3.840310 21 C 6.031512 2.196793 1.321494 12.226850 3.589337 22 C 2.312736 6.456868 7.925811 7.773998 4.803507 23 C 7.385289 5.374209 5.438706 14.469247 4.330207 24 C 2.450213 6.675041 8.575226 5.392867 5.530123 25 C 6.382055 1.323146 1.351902 11.680812 4.115544 26 C 3.739035 7.857668 9.650197 4.830780 6.820963 27 C 2.823189 6.465214 8.545201 4.833850 5.580634 28 C 4.872162 8.708597 10.569450 3.508803 7.915597 29 C 4.207666 7.471175 9.567426 3.511695 6.871270 30 C 5.065346 8.540691 10.536431 2.591367 7.943108 31 C 6.460390 9.668758 11.670280 1.162167 9.259466 32 H 3.327431 4.964962 6.078408 10.930333 2.143536 33 H 2.933260 2.723846 4.167110 9.396818 2.156988 34 H 4.027903 3.299636 3.917584 11.056623 2.192822 35 H 2.780316 5.274876 7.146445 9.288867 2.819907 36 H 4.054355 5.497430 6.953274 11.040910 2.762344 37 H 3.255326 6.380588 7.964583 10.132117 3.498197 38 H 3.765679 1.930767 4.058495 9.666381 1.931964 39 H 5.256044 3.571037 4.960647 11.487495 2.702495 40 H 7.574483 6.041672 5.717760 15.035870 4.728089 41 H 7.565544 5.319022 5.838994 13.959543 4.710706 42 H 6.380463 3.225883 2.149958 12.836792 3.995454 43 H 3.356148 7.313538 8.666734 7.746665 5.822782 44 H 7.088936 2.102278 2.147719 11.841871 4.951010 45 H 4.102513 8.277220 9.913735 5.632717 7.117900 46 H 2.438704 5.715721 7.875902 5.656007 4.791443 47 H 5.840026 9.661663 11.448250 3.487802 8.898013 48 H 4.837742 7.602673 9.758313 3.493153 7.195288 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074129 0.000000 15 C 1.504035 2.895964 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839251 4.483237 17 C 3.559971 3.641992 1.396117 3.617952 4.908801 18 C 3.670325 4.422053 5.896728 4.272904 2.218035 19 C 4.437994 4.399613 2.449868 4.856642 5.819669 20 C 4.734100 4.806556 2.440365 4.676205 6.160445 21 C 4.890737 2.532265 3.596646 6.104870 5.421446 22 C 3.911260 4.560581 6.181610 4.754337 2.436683 23 C 5.066585 5.087674 2.796963 5.185877 6.520402 24 C 4.932974 5.536310 7.029431 5.321531 3.579920 25 C 5.633357 3.472238 4.210593 6.555708 6.139633 26 C 6.163796 6.680077 8.326395 6.593960 4.726975 27 C 5.207236 5.773480 7.034717 5.363760 4.112838 28 C 7.352837 7.802228 9.426208 7.666521 5.972774 29 C 6.568496 7.038876 8.302591 6.633424 5.497893 30 C 7.532608 7.964485 9.421635 7.689357 6.300909 31 C 8.906688 9.284971 10.719490 8.994723 7.711610 32 H 1.094934 2.821455 2.624951 2.153531 2.108754 33 H 2.799010 1.093227 3.462237 4.138173 2.571659 34 H 2.758718 1.090160 2.832790 4.230012 3.102877 35 H 2.161141 4.167662 3.546118 1.090867 2.735199 36 H 2.170873 4.236717 2.702655 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718685 38 H 3.217230 2.403591 2.737854 3.769075 3.739954 39 H 3.742951 3.874245 2.127765 3.615118 4.931720 40 H 5.151446 5.082649 3.426008 5.639110 6.461144 41 H 5.616614 5.716586 3.426120 5.377867 7.018625 42 H 5.077130 2.872910 3.899633 6.379131 5.602052 43 H 4.946339 5.438188 7.182978 5.796190 3.496994 44 H 6.482404 4.455074 5.010485 7.271746 6.979129 45 H 6.352352 6.865283 8.598273 6.900668 4.858527 46 H 4.548556 5.164757 6.182665 4.602079 3.699439 47 H 8.294705 8.709963 10.413197 8.642019 6.871815 48 H 7.030915 7.466397 8.549207 6.963455 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630004 6.807179 0.000000 19 C 1.384363 2.782145 7.988791 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714423 4.289733 6.801747 4.473746 4.969028 22 C 6.646063 7.284090 1.372708 7.997423 8.548293 23 C 2.368036 2.386078 8.637659 1.386769 1.385813 24 C 7.901090 7.784276 1.469617 9.252405 9.152958 25 C 4.857973 4.332345 7.233974 5.526185 5.056872 26 C 9.115670 9.143699 2.510216 10.480818 10.508667 27 C 8.093068 7.557330 2.478433 9.395456 8.929853 28 C 10.307751 10.134309 3.778591 11.665635 11.512531 29 C 9.412026 8.723534 3.757901 10.697282 10.085676 30 C 10.446918 9.952364 4.270877 11.770315 11.326913 31 C 11.791063 11.168580 5.700055 13.099983 12.533398 32 H 2.737663 3.837114 4.307424 3.962273 4.801893 33 H 4.133947 4.488784 3.596648 5.466076 5.744832 34 H 2.891818 4.132062 4.747551 4.171619 5.127129 35 H 4.570473 3.837344 4.077919 5.591392 4.993587 36 H 3.384770 2.985130 5.338998 4.164538 3.833080 37 H 4.554602 4.616771 4.296722 5.514036 5.563905 38 H 4.020756 2.915576 4.908679 5.078327 4.234399 39 H 3.349589 1.084259 6.596227 3.866306 2.150506 40 H 2.152655 3.865446 8.640542 1.083350 3.409542 41 H 3.840761 2.165719 8.911889 3.398744 1.084071 42 H 3.636438 4.776061 7.073104 4.322411 5.333925 43 H 7.563846 8.323450 2.218187 8.904282 9.574158 44 H 5.746583 4.884022 7.942167 6.309432 5.514153 45 H 9.242910 9.538829 2.743591 10.610030 10.877455 46 H 7.324394 6.592442 2.662020 8.582376 7.954140 47 H 11.242287 11.166725 4.655877 12.608755 12.543521 48 H 9.749152 8.803115 4.626057 10.979847 10.132389 21 22 23 24 25 21 C 0.000000 22 C 6.856616 0.000000 23 C 5.027909 8.836933 0.000000 24 C 7.787406 2.539048 9.789187 0.000000 25 C 2.085868 7.650962 5.590516 7.917889 0.000000 26 C 8.848102 3.031419 11.092074 1.401956 9.051537 27 C 7.923632 3.772246 9.741359 1.401714 7.697013 28 C 9.877332 4.413750 12.193214 2.423510 9.866032 29 C 9.055656 4.954799 10.973654 2.423491 8.635129 30 C 9.976536 5.219106 12.145578 2.801503 9.681264 31 C 11.199306 6.624802 13.414721 4.230702 10.752653 32 H 4.928900 4.214642 4.827462 5.685282 6.023751 33 H 3.209970 3.808733 6.128323 4.610675 3.867730 34 H 2.647307 4.569326 5.117019 6.005609 4.132810 35 H 6.379162 4.855174 5.742095 4.875786 6.502387 36 H 6.126881 5.779574 4.328570 6.383516 6.555508 37 H 6.988793 4.638183 5.938278 5.353292 7.576502 38 H 3.680183 5.649358 5.132898 5.589726 3.148863 39 H 4.686695 7.264705 3.374555 7.403910 4.290616 40 H 4.977124 8.498065 2.161358 9.968089 6.266644 41 H 5.762184 9.422129 2.143135 9.827701 5.533405 42 H 1.081279 6.921038 5.115349 8.175747 3.145668 43 H 7.592579 1.080552 9.807617 2.948251 8.455354 44 H 3.131122 8.473475 6.180152 8.485021 1.081269 45 H 9.019536 2.736431 11.338947 2.163181 9.450076 46 H 7.300090 4.031004 8.831036 2.144392 6.966524 47 H 10.741955 5.077026 13.186275 3.407542 10.790484 48 H 9.367815 5.896310 11.124337 3.407547 8.717606 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131720 8.072742 7.510002 8.386003 33 H 5.703822 4.896860 6.796908 6.133193 6.987143 34 H 7.040965 6.451395 8.255434 7.757311 8.577440 35 H 6.207854 4.664889 7.145784 5.849083 6.997469 36 H 7.674458 6.346998 8.729947 7.584146 8.696132 37 H 6.505768 5.547745 7.602102 6.796658 7.734562 38 H 6.919733 5.225767 7.767026 6.298225 7.501588 39 H 8.792641 6.997607 9.675237 8.071271 9.359613 40 H 11.137689 10.219855 12.371585 11.549126 12.566166 41 H 11.208170 9.474959 12.139389 10.552936 11.846581 42 H 9.168358 8.474637 10.279028 9.663539 10.509773 43 H 2.925932 4.318184 4.261151 5.319274 5.301287 44 H 9.617390 8.113490 10.319571 8.928766 10.008062 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302528 3.269919 0.000000 34 H 9.937628 2.607887 1.781051 0.000000 35 H 8.238938 3.058901 4.231627 4.727257 0.000000 36 H 9.973944 2.502294 4.707788 4.531773 1.776983 37 H 9.043414 2.480501 4.849415 4.872997 1.774873 38 H 8.666323 4.031618 2.575998 3.457050 3.462729 39 H 10.507101 4.290946 4.522607 4.588535 3.514731 40 H 13.922610 4.492901 6.144048 4.650470 6.467533 41 H 12.990130 5.778977 6.599614 6.129392 5.550850 42 H 11.779470 4.885479 3.598458 2.547987 6.810830 43 H 6.636513 5.149127 4.649641 5.350337 5.912328 44 H 10.981519 6.956382 4.760066 5.184858 7.099871 45 H 4.581505 6.841120 5.911982 7.062820 6.674331 46 H 4.600254 5.557910 4.405733 5.942705 3.805778 47 H 2.671529 8.953386 7.688227 9.097365 8.165963 48 H 2.673887 8.037977 6.623075 8.282083 6.066566 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969680 4.804739 0.000000 39 H 3.118176 4.670084 2.432359 0.000000 40 H 4.977634 6.169027 6.054523 4.949560 0.000000 41 H 4.493117 6.262725 4.787556 2.503785 4.296846 42 H 6.390137 7.160927 4.508420 5.347935 4.604123 43 H 6.817052 5.601260 6.642720 8.325660 9.336508 44 H 7.238827 8.323603 3.674287 4.678564 7.084050 45 H 7.987602 6.718166 7.449226 9.299771 11.177815 46 H 5.511981 4.933219 4.312672 5.976710 9.459302 47 H 9.717383 8.516755 8.798565 10.733984 13.276862 48 H 7.828203 7.209794 6.383672 8.044732 11.889724 41 42 43 44 45 41 H 0.000000 42 H 6.216109 0.000000 43 H 10.467251 7.585164 0.000000 44 H 5.802064 4.162224 9.279737 0.000000 45 H 11.648120 9.216772 2.267008 10.098636 0.000000 46 H 8.453408 7.915367 4.784090 7.358559 4.293678 47 H 13.191749 11.096630 4.714174 11.250871 2.456485 48 H 10.495469 10.065979 6.340640 8.890957 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off 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 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1736806361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2619 2213. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 608. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2544 2080. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000110 -0.000000972 -0.000000749 2 9 0.000000077 -0.000000859 -0.000000376 3 9 0.000000050 0.000000134 -0.000000234 4 8 -0.000000062 0.000000421 0.000000085 5 7 -0.000000149 -0.000000383 0.000000849 6 7 0.000000100 0.000000064 -0.000000398 7 7 -0.000000225 -0.000000014 0.000000971 8 7 -0.000000252 -0.000000471 0.000001462 9 7 -0.000000026 0.000001162 0.000000255 10 6 0.000000083 -0.000000070 0.000000030 11 6 0.000000056 -0.000000076 -0.000000506 12 6 -0.000000046 -0.000000424 0.000000362 13 6 0.000000001 0.000000011 -0.000000197 14 6 0.000000152 0.000000230 -0.000000957 15 6 0.000000069 -0.000000386 -0.000000400 16 6 -0.000000014 -0.000000487 -0.000000062 17 6 -0.000000025 0.000000473 -0.000000024 18 6 0.000000013 -0.000000318 -0.000000386 19 6 0.000000137 -0.000000369 -0.000000236 20 6 -0.000000062 0.000000501 -0.000000029 21 6 -0.000000059 -0.000000749 0.000001190 22 6 0.000000170 -0.000000740 -0.000000441 23 6 0.000000017 0.000000110 -0.000000328 24 6 0.000000086 0.000000052 -0.000000218 25 6 -0.000000154 0.000000005 0.000001615 26 6 0.000000138 -0.000000198 -0.000000280 27 6 0.000000001 0.000000599 -0.000000150 28 6 -0.000000007 0.000000137 -0.000000212 29 6 0.000000099 0.000000822 0.000000149 30 6 0.000000086 0.000000657 -0.000000059 31 6 -0.000000401 0.000000792 0.000000303 32 1 0.000000126 -0.000000459 -0.000000720 33 1 -0.000000064 -0.000000457 0.000000439 34 1 -0.000000006 -0.000000868 0.000000203 35 1 0.000000091 0.000000651 -0.000000755 36 1 0.000000125 0.000000427 -0.000000945 37 1 0.000000174 0.000000220 -0.000001276 38 1 -0.000000091 0.000000451 0.000000548 39 1 -0.000000025 0.000000790 0.000000113 40 1 0.000000078 -0.000000725 -0.000000401 41 1 -0.000000038 0.000000882 -0.000000006 42 1 -0.000000117 -0.000001047 0.000000972 43 1 0.000000127 -0.000001033 -0.000000543 44 1 -0.000000279 0.000000261 0.000001781 45 1 0.000000072 -0.000000580 -0.000000433 46 1 -0.000000030 0.000000694 -0.000000043 47 1 -0.000000001 -0.000000070 -0.000000183 48 1 -0.000000108 0.000001213 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001781 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000037 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 1.68D-11 DEPred=-4.24D-12 R=-3.97D+00 Trust test=-3.97D+00 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.37349767D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390892D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 -0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94473 0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 -0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 -0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05250 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 -0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12695 D3 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D4 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D5 -2.79238 0.00000 0.00000 0.00000 0.00000 -2.79238 D6 -0.71241 0.00000 0.00000 0.00000 0.00000 -0.71241 D7 1.41114 0.00000 0.00000 0.00000 0.00000 1.41114 D8 3.10117 0.00000 0.00000 0.00001 0.00001 3.10118 D9 0.00207 0.00000 0.00000 -0.00000 -0.00000 0.00207 D10 -0.99656 0.00000 0.00000 0.00001 0.00001 -0.99655 D11 1.08634 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0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 0.00000 0.00000 -0.00000 -0.00000 3.13049 D112 -0.00704 0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.785810D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740237 -1.726746 2.571930 2 9 0 -3.562981 -1.071723 1.753734 3 9 0 -7.004196 -1.083815 -1.411486 4 8 0 -0.860878 0.258415 -1.269416 5 7 0 -2.103430 2.031829 0.710573 6 7 0 1.541891 -1.033036 0.241345 7 7 0 -1.798951 2.729490 -0.403103 8 7 0 -3.482859 3.731128 0.711409 9 7 0 8.620897 0.986251 -1.665577 10 6 0 -1.547673 -0.221137 -0.144943 11 6 0 -0.889171 -1.576774 0.259130 12 6 0 -1.407268 0.798713 1.007969 13 6 0 -3.027267 -0.455961 -0.471874 14 6 0 -0.801488 -2.524483 -0.938167 15 6 0 0.471838 -1.400775 0.874597 16 6 0 -3.961824 -0.867177 0.477998 17 6 0 -3.505991 -0.269883 -1.770080 18 6 0 2.641009 -0.979587 1.066897 19 6 0 -5.299326 -1.084658 0.194715 20 6 0 -4.839769 -0.476107 -2.105830 21 6 0 -3.110390 2.639885 1.357011 22 6 0 2.392176 -1.322892 2.372482 23 6 0 -5.716761 -0.880291 -1.111850 24 6 0 3.933570 -0.568408 0.501220 25 6 0 -2.655834 3.736679 -0.358001 26 6 0 5.117448 -0.612718 1.250854 27 6 0 3.990418 -0.117224 -0.824677 28 6 0 6.322799 -0.213582 0.698918 29 6 0 5.191535 0.283527 -1.386911 30 6 0 6.367413 0.238954 -0.627049 31 6 0 7.609972 0.651041 -1.200497 32 1 0 -1.538715 -2.019650 1.021255 33 1 0 -0.345884 1.022459 1.144153 34 1 0 -1.815363 0.405586 1.939289 35 1 0 -0.137770 -2.107006 -1.696574 36 1 0 -1.789404 -2.680589 -1.379119 37 1 0 -0.406972 -3.493566 -0.621792 38 1 0 -1.036868 1.216787 -1.329822 39 1 0 -2.794846 0.038097 -2.528393 40 1 0 -5.988627 -1.401938 0.967919 41 1 0 -5.200524 -0.328862 -3.117455 42 1 0 -3.527658 2.261450 2.279962 43 1 0 3.074635 -1.355161 3.209621 44 1 0 -2.674797 4.499363 -1.124224 45 1 0 5.104021 -0.969980 2.275518 46 1 0 3.073655 -0.085936 -1.403034 47 1 0 7.234550 -0.252401 1.285446 48 1 0 5.227020 0.633226 -2.413302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429016 0.000000 3 F 8.732537 4.675545 0.000000 4 O 4.610898 4.267325 6.289843 0.000000 5 N 5.067345 3.584761 6.182870 2.934160 0.000000 6 N 2.560373 5.324334 8.704598 3.118259 4.785597 7 N 5.929278 4.713063 6.530904 2.781490 1.348967 8 N 7.147340 4.915307 6.331681 4.781024 2.188708 9 N 9.349953 12.820835 15.763669 9.517917 11.034061 10 C 3.857822 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358262 2.388551 3.834090 12 C 3.665474 2.949880 6.381479 2.403529 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905298 14 C 3.915875 4.121006 6.385385 2.803172 5.017308 15 C 1.749067 4.142574 7.824176 3.020900 4.294378 16 C 5.218504 1.352190 3.587912 3.733133 3.451370 17 C 6.245475 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242573 9.959077 4.387963 5.630745 19 C 6.522251 2.333582 2.342320 4.862854 4.493590 20 C 7.387963 4.108672 2.352906 4.131668 4.659337 21 C 5.947338 3.760088 6.057412 4.198788 1.342230 22 C 1.712244 5.992481 10.132491 5.132866 5.850348 23 C 7.481948 3.589845 1.337420 4.990098 4.985763 24 C 3.978311 7.617112 11.115701 5.177405 6.576506 25 C 7.068721 5.329453 6.576873 4.018814 2.086508 26 C 4.705983 8.707090 12.419510 6.546069 7.708866 27 C 4.969022 8.038228 11.052610 4.886100 6.641567 28 C 6.079707 9.978862 13.521091 7.463400 8.720283 29 C 6.287104 9.399037 12.272167 6.053606 7.789257 30 C 6.764803 10.295569 13.459755 7.256805 8.761212 31 C 8.190137 11.684617 14.718293 8.480225 9.995447 32 H 2.772005 2.352178 6.055204 3.300942 4.102427 33 H 3.282733 3.886760 7.436451 2.583467 2.072628 34 H 3.387944 2.295874 6.353739 3.350895 2.058493 35 H 4.374428 4.970765 6.948093 2.510093 5.175725 36 H 4.787451 3.943196 5.453878 3.084144 5.164525 37 H 3.825912 4.633448 7.067806 3.834425 5.931540 38 H 5.200592 4.596394 6.395971 0.976268 2.442347 39 H 6.451727 4.489805 4.497199 2.318144 3.865737 40 H 6.925024 2.571052 2.606559 5.835774 5.191507 41 H 8.343610 5.192482 2.594902 4.753175 5.460646 42 H 5.848580 3.374642 6.074859 4.870519 2.131697 43 H 2.448293 6.801315 11.091036 6.176865 6.673028 44 H 8.005526 6.333128 7.070933 4.614869 3.127565 45 H 4.438825 8.683290 12.657641 7.046669 7.962868 46 H 4.892590 7.414978 10.127137 3.951832 5.979505 47 H 6.782687 10.838693 14.515736 8.504365 9.630476 48 H 7.110079 9.875989 12.391712 6.205761 8.090129 6 7 8 9 10 6 N 0.000000 7 N 5.072783 0.000000 8 N 6.940197 2.254099 0.000000 9 N 7.604353 10.639828 12.636665 0.000000 10 C 3.217732 2.972538 4.483156 10.352291 0.000000 11 C 2.491191 4.450860 5.924998 10.035686 1.560337 12 C 3.555356 2.423311 3.604869 10.380131 1.545644 13 C 4.660354 3.414760 4.374864 11.797653 1.533371 14 C 3.017795 5.374519 7.003108 10.081454 2.547822 15 C 1.296632 4.883450 6.480948 8.863269 2.551359 16 C 5.511296 4.288400 4.629072 12.897867 2.575567 17 C 5.487198 3.711988 4.708123 12.192219 2.545282 18 C 1.375665 5.969203 7.734272 6.862215 4.425930 19 C 6.841571 5.211309 5.172845 14.195843 3.864705 20 C 6.822388 4.735157 5.242030 13.547023 3.840311 21 C 6.031482 2.196794 1.321494 12.226759 3.589345 22 C 2.312736 6.456873 7.925801 7.773997 4.803509 23 C 7.385289 5.374205 5.438730 14.469244 4.330207 24 C 2.450213 6.675007 8.575174 5.392866 5.530113 25 C 6.382029 1.323146 1.351902 11.680722 4.115547 26 C 3.739035 7.857639 9.650144 4.830779 6.820954 27 C 2.823189 6.465160 8.545130 4.833850 5.580617 28 C 4.872162 8.708555 10.569381 3.508802 7.915585 29 C 4.207666 7.471111 9.567341 3.511694 6.871251 30 C 5.065346 8.540634 10.536347 2.591367 7.943091 31 C 6.460389 9.668693 11.670185 1.162168 9.259447 32 H 3.327432 4.964961 6.078416 10.930335 2.143536 33 H 2.933226 2.723850 4.167105 9.396757 2.156988 34 H 4.027878 3.299636 3.917584 11.056571 2.192821 35 H 2.780324 5.274872 7.146455 9.288888 2.819909 36 H 4.054363 5.497422 6.953289 11.040930 2.762342 37 H 3.255347 6.380584 7.964592 10.132160 3.498196 38 H 3.765669 1.930763 4.058498 9.666349 1.931964 39 H 5.256050 3.571030 4.960661 11.487499 2.702495 40 H 7.574477 6.041671 5.717784 15.035855 4.728089 41 H 7.565551 5.319015 5.839015 13.959554 4.710707 42 H 6.380433 3.225884 2.149958 12.836697 3.995465 43 H 3.356149 7.313548 8.666725 7.746663 5.822786 44 H 7.088911 2.102278 2.147719 11.841778 4.951012 45 H 4.102513 8.277204 9.913695 5.632716 7.117895 46 H 2.438704 5.715660 7.875832 5.656006 4.791424 47 H 5.840027 9.661626 11.448183 3.487801 8.898002 48 H 4.837743 7.602598 9.758217 3.493153 7.195266 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898467 3.074135 0.000000 15 C 1.504035 2.895959 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839259 4.483232 17 C 3.559973 3.641991 1.396117 3.617960 4.908804 18 C 3.670325 4.422032 5.896724 4.272911 2.218035 19 C 4.437995 4.399612 2.449868 4.856652 5.819666 20 C 4.734103 4.806555 2.440365 4.676216 6.160448 21 C 4.890743 2.532265 3.596663 6.104880 5.421440 22 C 3.911260 4.560579 6.181610 4.754336 2.436683 23 C 5.066587 5.087673 2.796963 5.185889 6.520402 24 C 4.932975 5.536277 7.029425 5.321545 3.579921 25 C 5.633359 3.472238 4.210601 6.555711 6.139631 26 C 6.163797 6.680049 8.326389 6.593971 4.726975 27 C 5.207237 5.773435 7.034708 5.363780 4.112839 28 C 7.352838 7.802192 9.426200 7.666536 5.972774 29 C 6.568498 7.038826 8.302581 6.633447 5.497893 30 C 7.532609 7.964439 9.421625 7.689377 6.300909 31 C 8.906689 9.284921 10.719478 8.994745 7.711610 32 H 1.094934 2.821458 2.624947 2.153531 2.108753 33 H 2.799007 1.093227 3.462237 4.138168 2.571652 34 H 2.758717 1.090160 2.832787 4.230012 3.102869 35 H 2.161141 4.167659 3.546130 1.090867 2.735198 36 H 2.170873 4.236716 2.702660 1.093063 3.439532 37 H 2.163939 4.698976 4.014408 1.093096 2.718688 38 H 3.217230 2.403591 2.737855 3.769071 3.739958 39 H 3.742952 3.874244 2.127765 3.615123 4.931726 40 H 5.151446 5.082649 3.426008 5.639121 6.461139 41 H 5.616616 5.716585 3.426120 5.377878 7.018630 42 H 5.077139 2.872911 3.899656 6.379147 5.602045 43 H 4.946339 5.438189 7.182978 5.796187 3.496994 44 H 6.482404 4.455074 5.010492 7.271747 6.979128 45 H 6.352352 6.865264 8.598269 6.900673 4.858527 46 H 4.548558 5.164708 6.182655 4.602102 3.699439 47 H 8.294706 8.709929 10.413189 8.642032 6.871815 48 H 7.030917 7.466342 8.549195 6.963481 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629995 6.807182 0.000000 19 C 1.384363 2.782145 7.988783 0.000000 20 C 2.756790 1.390762 8.141359 2.423641 0.000000 21 C 3.714443 4.289750 6.801715 4.473767 4.969047 22 C 6.646056 7.284094 1.372708 7.997414 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901078 7.784278 1.469617 9.252396 9.152962 25 C 4.857983 4.332353 7.233951 5.526196 5.056882 26 C 9.115658 9.143702 2.510216 10.480808 10.508671 27 C 8.093055 7.557331 2.478433 9.395448 8.929857 28 C 10.307738 10.134310 3.778591 11.665624 11.512535 29 C 9.412013 8.723534 3.757901 10.697273 10.085680 30 C 10.446904 9.952364 4.270877 11.770304 11.326917 31 C 11.791047 11.168580 5.700055 13.099972 12.533401 32 H 2.737658 3.837109 4.307425 3.962269 4.801889 33 H 4.133946 4.488785 3.596621 5.466074 5.744832 34 H 2.891814 4.132058 4.747528 4.171614 5.127124 35 H 4.570484 3.837360 4.077923 5.591407 4.993607 36 H 3.384783 2.985134 5.339004 4.164553 3.833089 37 H 4.554605 4.616776 4.296737 5.514041 5.563912 38 H 4.020757 2.915576 4.908676 5.078328 4.234399 39 H 3.349589 1.084259 6.596234 3.866306 2.150506 40 H 2.152655 3.865446 8.640532 1.083350 3.409542 41 H 3.840761 2.165719 8.911896 3.398744 1.084071 42 H 3.636466 4.776082 7.073068 4.322442 5.333951 43 H 7.563838 8.323454 2.218187 8.904272 9.574160 44 H 5.746591 4.884028 7.942146 6.309441 5.514160 45 H 9.242899 9.538832 2.743590 10.610020 10.877458 46 H 7.324382 6.592443 2.662021 8.582369 7.954146 47 H 11.242273 11.166727 4.655877 12.608744 12.543524 48 H 9.749137 8.803115 4.626057 10.979838 10.132394 21 22 23 24 25 21 C 0.000000 22 C 6.856604 0.000000 23 C 5.027930 8.836930 0.000000 24 C 7.787355 2.539047 9.789186 0.000000 25 C 2.085868 7.650961 5.590526 7.917846 0.000000 26 C 8.848051 3.031419 11.092072 1.401956 9.051496 27 C 7.923565 3.772246 9.741359 1.401714 7.696949 28 C 9.877267 4.413749 12.193211 2.423510 9.865976 29 C 9.055578 4.954799 10.973653 2.423491 8.635052 30 C 9.976459 5.219105 12.145576 2.801503 9.681192 31 C 11.199220 6.624801 13.414718 4.230701 10.752569 32 H 4.928910 4.214641 4.827457 5.685283 6.023755 33 H 3.209964 3.808731 6.128322 4.610634 3.867729 34 H 2.647307 4.569319 5.117014 6.005576 4.132810 35 H 6.379171 4.855171 5.742114 4.875797 6.502390 36 H 6.126896 5.779574 4.328584 6.383527 6.555511 37 H 6.988802 4.638183 5.938285 5.353318 7.576504 38 H 3.680186 5.649369 5.132899 5.589713 3.148864 39 H 4.686708 7.264714 3.374555 7.403917 4.290622 40 H 4.977145 8.498053 2.161357 9.968078 6.266655 41 H 5.762201 9.422134 2.143135 9.827709 5.533413 42 H 1.081279 6.921019 5.115379 8.175692 3.145668 43 H 7.592568 1.080552 9.807612 2.948251 8.455356 44 H 3.131122 8.473477 6.180160 8.484980 1.081269 45 H 9.019497 2.736430 11.338943 2.163181 9.450048 46 H 7.300025 4.031004 8.831036 2.144392 6.966457 47 H 10.741892 5.077025 13.186271 3.407542 10.790430 48 H 9.367729 5.896309 11.124337 3.407547 8.717515 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429199 32 H 6.807105 6.131721 8.072744 7.510004 8.386004 33 H 5.703787 4.896804 6.796864 6.133133 6.987088 34 H 7.040934 6.451352 8.255397 7.757263 8.577394 35 H 6.207862 4.664909 7.145796 5.849105 6.997487 36 H 7.674468 6.347015 8.729960 7.584165 8.696149 37 H 6.505790 5.547783 7.602131 6.796700 7.734600 38 H 6.919724 5.225741 7.767010 6.298193 7.501562 39 H 8.792648 6.997613 9.675243 8.071276 9.359618 40 H 11.137676 10.219845 12.371571 11.549115 12.566153 41 H 11.208178 9.474969 12.139397 10.552947 11.846591 42 H 9.168302 8.474570 10.278958 9.663460 10.509693 43 H 2.925931 4.318183 4.261150 5.319274 5.301286 44 H 9.617351 8.113426 10.319516 8.928687 10.007989 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302469 3.269920 0.000000 34 H 9.937578 2.607890 1.781051 0.000000 35 H 8.238958 3.058901 4.231619 4.727255 0.000000 36 H 9.973963 2.502295 4.707784 4.531775 1.776983 37 H 9.043454 2.480499 4.849411 4.872996 1.774874 38 H 8.666294 4.031617 2.576000 3.457049 3.462728 39 H 10.507105 4.290943 4.522608 4.588531 3.514746 40 H 13.922595 4.492897 6.144047 4.650466 6.467548 41 H 12.990141 5.778973 6.599614 6.129388 5.550872 42 H 11.779381 4.885494 3.598450 2.547988 6.810844 43 H 6.636511 5.149125 4.649643 5.350332 5.912323 44 H 10.981433 6.956384 4.760066 5.184858 7.099873 45 H 4.581505 6.841121 5.911959 7.062797 6.674333 46 H 4.600254 5.557912 4.405672 5.942661 3.805803 47 H 2.671529 8.953388 7.688187 9.097329 8.165973 48 H 2.673887 8.037979 6.623009 8.282031 6.066593 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969671 4.804738 0.000000 39 H 3.118173 4.670088 2.432358 0.000000 40 H 4.977651 6.169032 6.054523 4.949560 0.000000 41 H 4.493125 6.262733 4.787556 2.503785 4.296846 42 H 6.390161 7.160941 4.508425 5.347952 4.604155 43 H 6.817050 5.601258 6.642734 8.325670 9.336495 44 H 7.238826 8.323604 3.674287 4.678567 7.084059 45 H 7.987607 6.718180 7.449225 9.299779 11.177802 46 H 5.511999 4.933259 4.312638 5.976715 9.459294 47 H 9.717395 8.516782 8.798552 10.733990 13.276848 48 H 7.828226 7.209840 6.383633 8.044735 11.889714 41 42 43 44 45 41 H 0.000000 42 H 6.216133 0.000000 43 H 10.467255 7.585144 0.000000 44 H 5.802071 4.162224 9.279743 0.000000 45 H 11.648126 9.216726 2.267007 10.098612 0.000000 46 H 8.453419 7.915302 4.784090 7.358491 4.293678 47 H 13.191758 11.096560 4.714173 11.250819 2.456485 48 H 10.495482 10.065894 6.340639 8.890863 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1742554146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3450 3154. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3086 378. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000197 -0.000000907 -0.000000495 2 9 0.000000095 -0.000000906 -0.000000261 3 9 0.000000004 0.000000117 -0.000000300 4 8 0.000000001 0.000000462 0.000000227 5 7 -0.000000068 -0.000000413 0.000000857 6 7 -0.000000022 -0.000000082 -0.000000391 7 7 -0.000000137 0.000000103 0.000001320 8 7 -0.000000191 -0.000000456 0.000001609 9 7 -0.000000127 0.000001112 0.000000276 10 6 -0.000000123 0.000000015 -0.000000054 11 6 0.000000157 -0.000000294 -0.000000607 12 6 -0.000000029 -0.000000531 0.000000381 13 6 0.000000023 -0.000000028 0.000000076 14 6 0.000000083 0.000000418 -0.000000845 15 6 0.000000086 -0.000000192 -0.000000623 16 6 0.000000167 -0.000000321 -0.000000442 17 6 -0.000000002 0.000000457 0.000000023 18 6 0.000000200 -0.000000189 -0.000000314 19 6 -0.000000038 -0.000000411 -0.000000359 20 6 0.000000067 0.000000541 -0.000000125 21 6 -0.000000212 -0.000000667 0.000000946 22 6 0.000000000 -0.000000791 -0.000000579 23 6 0.000000033 0.000000045 -0.000000011 24 6 -0.000000040 0.000000011 -0.000000281 25 6 -0.000000288 -0.000000075 0.000001335 26 6 -0.000000041 -0.000000160 -0.000000253 27 6 -0.000000021 0.000000472 0.000000008 28 6 0.000000062 0.000000080 -0.000000138 29 6 -0.000000160 0.000000842 -0.000000012 30 6 -0.000000092 0.000000574 0.000000094 31 6 0.000000194 0.000000981 0.000000072 32 1 0.000000126 -0.000000514 -0.000000694 33 1 -0.000000029 -0.000000478 0.000000414 34 1 0.000000024 -0.000000801 0.000000227 35 1 0.000000088 0.000000612 -0.000000776 36 1 0.000000133 0.000000402 -0.000000963 37 1 0.000000213 0.000000192 -0.000001304 38 1 -0.000000119 0.000000418 0.000000481 39 1 -0.000000077 0.000000807 0.000000072 40 1 0.000000112 -0.000000717 -0.000000398 41 1 -0.000000039 0.000000878 -0.000000006 42 1 -0.000000074 -0.000001115 0.000000939 43 1 0.000000118 -0.000001078 -0.000000525 44 1 -0.000000305 0.000000286 0.000001819 45 1 0.000000102 -0.000000572 -0.000000398 46 1 -0.000000030 0.000000728 -0.000000044 47 1 0.000000045 -0.000000081 -0.000000162 48 1 -0.000000068 0.000001224 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001819 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000041 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= -1.77D-11 DEPred=-9.79D-12 R= 1.81D+00 Trust test= 1.81D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.99279877D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -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 0.000161 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.218647D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726691 2.571944 2 9 0 -3.562991 -1.071733 1.753726 3 9 0 -7.004177 -1.083844 -1.411525 4 8 0 -0.860874 0.258450 -1.269392 5 7 0 -2.103463 2.031835 0.710599 6 7 0 1.541900 -1.033023 0.241348 7 7 0 -1.798978 2.729511 -0.403065 8 7 0 -3.482929 3.731104 0.711424 9 7 0 8.620922 0.986166 -1.665614 10 6 0 -1.547674 -0.221118 -0.144929 11 6 0 -0.889164 -1.576753 0.259138 12 6 0 -1.407288 0.798725 1.007992 13 6 0 -3.027263 -0.455952 -0.471874 14 6 0 -0.801474 -2.524455 -0.938164 15 6 0 0.471845 -1.400747 0.874605 16 6 0 -3.961824 -0.867184 0.477987 17 6 0 -3.505978 -0.269873 -1.770084 18 6 0 2.641017 -0.979567 1.066900 19 6 0 -5.299322 -1.084677 0.194691 20 6 0 -4.839750 -0.476109 -2.105846 21 6 0 -3.110450 2.639862 1.357022 22 6 0 2.392182 -1.322848 2.372490 23 6 0 -5.716747 -0.880307 -1.111876 24 6 0 3.933582 -0.568408 0.501216 25 6 0 -2.655884 3.736682 -0.357971 26 6 0 5.117459 -0.612715 1.250850 27 6 0 3.990433 -0.117248 -0.824689 28 6 0 6.322814 -0.213601 0.698906 29 6 0 5.191554 0.283482 -1.386931 30 6 0 6.367432 0.238911 -0.627069 31 6 0 7.609995 0.650975 -1.200526 32 1 0 -1.538705 -2.019637 1.021261 33 1 0 -0.345907 1.022483 1.144183 34 1 0 -1.815383 0.405588 1.939308 35 1 0 -0.137763 -2.106967 -1.696571 36 1 0 -1.789389 -2.680571 -1.379114 37 1 0 -0.406945 -3.493535 -0.621795 38 1 0 -1.036874 1.216820 -1.329793 39 1 0 -2.794829 0.038120 -2.528389 40 1 0 -5.988626 -1.401969 0.967888 41 1 0 -5.200498 -0.328861 -3.117473 42 1 0 -3.527726 2.261410 2.279962 43 1 0 3.074640 -1.355109 3.209630 44 1 0 -2.674849 4.499372 -1.124187 45 1 0 5.104030 -0.969958 2.275521 46 1 0 3.073670 -0.085962 -1.403046 47 1 0 7.234566 -0.252419 1.285434 48 1 0 5.227041 0.633163 -2.413328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429024 0.000000 3 F 8.732542 4.675546 0.000000 4 O 4.610880 4.267325 6.289843 0.000000 5 N 5.067324 3.584754 6.182869 2.934159 0.000000 6 N 2.560374 5.324349 8.704596 3.118262 4.785627 7 N 5.929254 4.713061 6.530909 2.781494 1.348967 8 N 7.147323 4.915287 6.331653 4.781018 2.188708 9 N 9.349954 12.820864 15.763668 9.517932 11.034141 10 C 3.857811 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358260 2.388550 3.834090 12 C 3.665454 2.949879 6.381481 2.403527 1.446949 13 C 5.007364 2.370545 4.134373 2.416537 2.905294 14 C 3.915887 4.121001 6.385371 2.803176 5.017307 15 C 1.749068 4.142583 7.824175 3.020893 4.294383 16 C 5.218507 1.352190 3.587912 3.733132 3.451365 17 C 6.245470 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242591 9.959078 4.387959 5.630771 19 C 6.522257 2.333582 2.342320 4.862854 4.493587 20 C 7.387962 4.108671 2.352906 4.131669 4.659336 21 C 5.947322 3.760067 6.057389 4.198782 1.342230 22 C 1.712244 5.992496 10.132495 5.132853 5.850351 23 C 7.481951 3.589845 1.337420 4.990099 4.985761 24 C 3.978312 7.617133 11.115701 5.177408 6.576550 25 C 7.068699 5.329442 6.576860 4.018812 2.086508 26 C 4.705983 8.707112 12.419512 6.546069 7.708906 27 C 4.969022 8.038251 11.052608 4.886112 6.641629 28 C 6.079708 9.978886 13.521093 7.463404 8.720336 29 C 6.287104 9.399062 12.272165 6.053620 7.789329 30 C 6.764804 10.295595 13.459755 7.256816 8.761279 31 C 8.190138 11.684645 14.718293 8.480238 9.995522 32 H 2.772008 2.352182 6.055208 3.300943 4.102424 33 H 3.282709 3.886761 7.436452 2.583463 2.072628 34 H 3.387928 2.295877 6.353745 3.350894 2.058493 35 H 4.374440 4.970759 6.948070 2.510094 5.175725 36 H 4.787460 3.943184 5.453861 3.084156 5.164524 37 H 3.825930 4.633448 7.067797 3.834426 5.931539 38 H 5.200572 4.596393 6.395970 0.976267 2.442348 39 H 6.451719 4.489805 4.497198 2.318146 3.865738 40 H 6.925033 2.571051 2.606560 5.835774 5.191502 41 H 8.343607 5.192482 2.594902 4.753175 5.460646 42 H 5.848568 3.374612 6.074826 4.870510 2.131696 43 H 2.448292 6.801330 11.091042 6.176850 6.673027 44 H 8.005503 6.333118 7.070923 4.614869 3.127565 45 H 4.438825 8.683310 12.657644 7.046664 7.962895 46 H 4.892590 7.414999 10.127134 3.951850 5.979571 47 H 6.782687 10.838717 14.515738 8.504367 9.630526 48 H 7.110080 9.876015 12.391708 6.205781 8.090210 6 7 8 9 10 6 N 0.000000 7 N 5.072810 0.000000 8 N 6.940229 2.254099 0.000000 9 N 7.604354 10.639906 12.636780 0.000000 10 C 3.217743 2.972541 4.483147 10.352313 0.000000 11 C 2.491190 4.450863 5.924992 10.035684 1.560337 12 C 3.555384 2.423311 3.604869 10.380188 1.545644 13 C 4.660359 3.414762 4.374845 11.797667 1.533370 14 C 3.017783 5.374524 7.003096 10.081428 2.547822 15 C 1.296631 4.883452 6.480953 8.863269 2.551358 16 C 5.511304 4.288400 4.629048 12.897885 2.575567 17 C 5.487196 3.711993 4.708102 12.192221 2.545281 18 C 1.375665 5.969222 7.734307 6.862216 4.425936 19 C 6.841576 5.211310 5.172818 14.195856 3.864704 20 C 6.822384 4.735162 5.242005 13.547020 3.840310 21 C 6.031515 2.196793 1.321494 12.226861 3.589336 22 C 2.312736 6.456868 7.925812 7.773998 4.803506 23 C 7.385289 5.374209 5.438702 14.469248 4.330207 24 C 2.450213 6.675045 8.575233 5.392867 5.530125 25 C 6.382058 1.323146 1.351902 11.680823 4.115543 26 C 3.739035 7.857672 9.650203 4.830780 6.820964 27 C 2.823189 6.465221 8.545209 4.833850 5.580636 28 C 4.872162 8.708602 10.569458 3.508803 7.915599 29 C 4.207666 7.471183 9.567436 3.511695 6.871272 30 C 5.065346 8.540698 10.536441 2.591367 7.943110 31 C 6.460390 9.668766 11.670292 1.162168 9.259468 32 H 3.327431 4.964962 6.078406 10.930333 2.143536 33 H 2.933263 2.723845 4.167111 9.396824 2.156988 34 H 4.027905 3.299636 3.917584 11.056627 2.192822 35 H 2.780315 5.274876 7.146444 9.288864 2.819907 36 H 4.054355 5.497431 6.953272 11.040907 2.762345 37 H 3.255323 6.380588 7.964582 10.132112 3.498197 38 H 3.765681 1.930768 4.058494 9.666386 1.931964 39 H 5.256045 3.571038 4.960645 11.487496 2.702495 40 H 7.574483 6.041671 5.717756 15.035871 4.728089 41 H 7.565543 5.319022 5.838991 13.959543 4.710706 42 H 6.380466 3.225883 2.149958 12.836802 3.995453 43 H 3.356148 7.313538 8.666736 7.746665 5.822782 44 H 7.088939 2.102278 2.147719 11.841884 4.951009 45 H 4.102513 8.277223 9.913740 5.632717 7.117901 46 H 2.438704 5.715728 7.875910 5.656007 4.791445 47 H 5.840026 9.661669 11.448259 3.487802 8.898014 48 H 4.837742 7.602683 9.758324 3.493153 7.195290 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074129 0.000000 15 C 1.504035 2.895964 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839250 4.483237 17 C 3.559971 3.641992 1.396117 3.617952 4.908801 18 C 3.670325 4.422055 5.896728 4.272903 2.218035 19 C 4.437994 4.399613 2.449868 4.856641 5.819669 20 C 4.734100 4.806557 2.440365 4.676204 6.160445 21 C 4.890737 2.532265 3.596644 6.104868 5.421446 22 C 3.911260 4.560581 6.181610 4.754337 2.436683 23 C 5.066585 5.087674 2.796963 5.185876 6.520401 24 C 4.932974 5.536313 7.029432 5.321530 3.579920 25 C 5.633357 3.472238 4.210591 6.555707 6.139634 26 C 6.163796 6.680080 8.326395 6.593959 4.726975 27 C 5.207236 5.773485 7.034719 5.363757 4.112838 28 C 7.352836 7.802232 9.426209 7.666520 5.972774 29 C 6.568496 7.038881 8.302593 6.633421 5.497893 30 C 7.532608 7.964490 9.421636 7.689355 6.300909 31 C 8.906688 9.284976 10.719491 8.994720 7.711610 32 H 1.094934 2.821456 2.624951 2.153531 2.108754 33 H 2.799011 1.093227 3.462237 4.138173 2.571660 34 H 2.758719 1.090160 2.832791 4.230012 3.102877 35 H 2.161141 4.167662 3.546117 1.090867 2.735199 36 H 2.170873 4.236718 2.702655 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718685 38 H 3.217230 2.403591 2.737854 3.769075 3.739954 39 H 3.742951 3.874246 2.127766 3.615117 4.931720 40 H 5.151446 5.082649 3.426008 5.639109 6.461144 41 H 5.616613 5.716586 3.426120 5.377865 7.018625 42 H 5.077129 2.872910 3.899631 6.379129 5.602052 43 H 4.946339 5.438188 7.182978 5.796190 3.496994 44 H 6.482403 4.455074 5.010484 7.271746 6.979130 45 H 6.352352 6.865285 8.598274 6.900667 4.858527 46 H 4.548556 5.164761 6.182666 4.602076 3.699439 47 H 8.294704 8.709966 10.413198 8.642017 6.871815 48 H 7.030915 7.466403 8.549208 6.963451 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630005 6.807179 0.000000 19 C 1.384363 2.782145 7.988791 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714420 4.289731 6.801750 4.473743 4.969026 22 C 6.646064 7.284090 1.372708 7.997423 8.548293 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901091 7.784277 1.469617 9.252405 9.152958 25 C 4.857971 4.332343 7.233977 5.526183 5.056871 26 C 9.115671 9.143700 2.510216 10.480819 10.508667 27 C 8.093069 7.557330 2.478433 9.395457 8.929854 28 C 10.307752 10.134309 3.778591 11.665636 11.512532 29 C 9.412028 8.723535 3.757901 10.697283 10.085676 30 C 10.446920 9.952365 4.270877 11.770316 11.326914 31 C 11.791065 11.168581 5.700055 13.099985 12.533399 32 H 2.737663 3.837113 4.307424 3.962273 4.801893 33 H 4.133947 4.488784 3.596651 5.466076 5.744832 34 H 2.891819 4.132063 4.747552 4.171620 5.127130 35 H 4.570472 3.837342 4.077919 5.591390 4.993585 36 H 3.384770 2.985130 5.338998 4.164537 3.833079 37 H 4.554602 4.616770 4.296720 5.514036 5.563904 38 H 4.020755 2.915576 4.908680 5.078327 4.234399 39 H 3.349589 1.084259 6.596227 3.866306 2.150505 40 H 2.152655 3.865446 8.640542 1.083350 3.409542 41 H 3.840760 2.165719 8.911889 3.398744 1.084071 42 H 3.636434 4.776058 7.073107 4.322407 5.333922 43 H 7.563846 8.323450 2.218187 8.904282 9.574158 44 H 5.746581 4.884020 7.942170 6.309430 5.514151 45 H 9.242911 9.538830 2.743591 10.610031 10.877455 46 H 7.324395 6.592443 2.662020 8.582377 7.954141 47 H 11.242288 11.166726 4.655877 12.608756 12.543521 48 H 9.749153 8.803116 4.626057 10.979848 10.132390 21 22 23 24 25 21 C 0.000000 22 C 6.856617 0.000000 23 C 5.027906 8.836933 0.000000 24 C 7.787411 2.539048 9.789188 0.000000 25 C 2.085868 7.650963 5.590513 7.917895 0.000000 26 C 8.848108 3.031420 11.092075 1.401956 9.051543 27 C 7.923639 3.772246 9.741360 1.401714 7.697021 28 C 9.877339 4.413750 12.193214 2.423510 9.866040 29 C 9.055665 4.954799 10.973654 2.423491 8.635139 30 C 9.976544 5.219106 12.145579 2.801503 9.681274 31 C 11.199315 6.624802 13.414722 4.230702 10.752663 32 H 4.928899 4.214642 4.827461 5.685282 6.023751 33 H 3.209970 3.808733 6.128323 4.610679 3.867730 34 H 2.647307 4.569326 5.117020 6.005612 4.132810 35 H 6.379161 4.855175 5.742093 4.875785 6.502386 36 H 6.126879 5.779574 4.328569 6.383515 6.555507 37 H 6.988792 4.638183 5.938277 5.353288 7.576501 38 H 3.680182 5.649358 5.132898 5.589728 3.148863 39 H 4.686694 7.264705 3.374555 7.403911 4.290615 40 H 4.977120 8.498065 2.161358 9.968090 6.266642 41 H 5.762181 9.422128 2.143135 9.827701 5.533403 42 H 1.081279 6.921039 5.115346 8.175752 3.145668 43 H 7.592581 1.080552 9.807616 2.948251 8.455355 44 H 3.131122 8.473476 6.180150 8.485027 1.081269 45 H 9.019541 2.736431 11.338947 2.163181 9.450080 46 H 7.300098 4.031004 8.831036 2.144392 6.966533 47 H 10.741962 5.077026 13.186275 3.407542 10.790492 48 H 9.367825 5.896310 11.124337 3.407547 8.717617 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131719 8.072742 7.510002 8.386002 33 H 5.703825 4.896866 6.796912 6.133199 6.987149 34 H 7.040967 6.451398 8.255437 7.757315 8.577444 35 H 6.207853 4.664886 7.145782 5.849080 6.997467 36 H 7.674457 6.346996 8.729946 7.584144 8.696130 37 H 6.505764 5.547740 7.602098 6.796653 7.734557 38 H 6.919736 5.225772 7.767029 6.298230 7.501592 39 H 8.792642 6.997608 9.675237 8.071273 9.359614 40 H 11.137689 10.219856 12.371586 11.549127 12.566167 41 H 11.208170 9.474959 12.139389 10.552937 11.846581 42 H 9.168364 8.474644 10.279035 9.663547 10.509781 43 H 2.925932 4.318184 4.261152 5.319274 5.301287 44 H 9.617396 8.113499 10.319579 8.928776 10.008072 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302533 3.269919 0.000000 34 H 9.937632 2.607887 1.781051 0.000000 35 H 8.238936 3.058901 4.231627 4.727257 0.000000 36 H 9.973942 2.502294 4.707789 4.531774 1.776983 37 H 9.043408 2.480501 4.849415 4.872998 1.774873 38 H 8.666328 4.031618 2.575997 3.457050 3.462729 39 H 10.507102 4.290946 4.522607 4.588536 3.514729 40 H 13.922611 4.492901 6.144048 4.650471 6.467532 41 H 12.990131 5.778977 6.599614 6.129393 5.550848 42 H 11.779480 4.885478 3.598459 2.547987 6.810829 43 H 6.636513 5.149127 4.649641 5.350336 5.912329 44 H 10.981530 6.956382 4.760066 5.184858 7.099870 45 H 4.581505 6.841120 5.911985 7.062821 6.674331 46 H 4.600254 5.557910 4.405738 5.942709 3.805775 47 H 2.671529 8.953386 7.688231 9.097367 8.165962 48 H 2.673887 8.037977 6.623081 8.282087 6.066562 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969681 4.804739 0.000000 39 H 3.118176 4.670083 2.432359 0.000000 40 H 4.977633 6.169027 6.054522 4.949560 0.000000 41 H 4.493116 6.262725 4.787556 2.503785 4.296846 42 H 6.390135 7.160926 4.508419 5.347933 4.604119 43 H 6.817052 5.601260 6.642720 8.325660 9.336508 44 H 7.238826 8.323602 3.674287 4.678563 7.084047 45 H 7.987602 6.718164 7.449228 9.299772 11.177815 46 H 5.511979 4.933213 4.312677 5.976711 9.459303 47 H 9.717381 8.516751 8.798568 10.733985 13.276863 48 H 7.828201 7.209788 6.383678 8.044733 11.889726 41 42 43 44 45 41 H 0.000000 42 H 6.216106 0.000000 43 H 10.467250 7.585165 0.000000 44 H 5.802063 4.162224 9.279738 0.000000 45 H 11.648120 9.216777 2.267008 10.098641 0.000000 46 H 8.453409 7.915373 4.784090 7.358568 4.293677 47 H 13.191749 11.096637 4.714174 11.250879 2.456484 48 H 10.495470 10.065988 6.340640 8.890969 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757734 0.0628112 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1736582319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3491. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2992 295. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3491. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3385 2501. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000018 -0.000001023 -0.000000709 2 9 0.000000083 -0.000000863 -0.000000330 3 9 0.000000145 0.000000146 -0.000000194 4 8 -0.000000080 0.000000396 0.000000068 5 7 0.000000025 -0.000000420 0.000000662 6 7 0.000000098 0.000000020 -0.000000208 7 7 -0.000000325 0.000000079 0.000000866 8 7 -0.000000234 -0.000000391 0.000001307 9 7 -0.000000079 0.000001156 0.000000286 10 6 0.000000237 -0.000000071 -0.000000010 11 6 0.000000090 -0.000000034 -0.000000450 12 6 -0.000000042 -0.000000413 0.000000350 13 6 0.000000124 0.000000068 -0.000000284 14 6 0.000000195 0.000000202 -0.000000979 15 6 0.000000239 -0.000000350 -0.000000534 16 6 -0.000000110 -0.000000563 0.000000178 17 6 -0.000000184 0.000000480 -0.000000240 18 6 -0.000000128 -0.000000294 -0.000000597 19 6 0.000000062 -0.000000367 -0.000000278 20 6 -0.000000096 0.000000476 0.000000063 21 6 -0.000000164 -0.000000691 0.000001333 22 6 0.000000298 -0.000000715 -0.000000489 23 6 0.000000015 0.000000157 -0.000000520 24 6 0.000000091 0.000000040 -0.000000171 25 6 -0.000000080 -0.000000093 0.000001740 26 6 0.000000061 -0.000000210 -0.000000328 27 6 -0.000000049 0.000000587 -0.000000098 28 6 -0.000000058 0.000000055 -0.000000004 29 6 -0.000000083 0.000000810 0.000000079 30 6 -0.000000025 0.000000625 -0.000000024 31 6 -0.000000083 0.000000894 0.000000145 32 1 0.000000091 -0.000000459 -0.000000701 33 1 -0.000000067 -0.000000446 0.000000449 34 1 -0.000000051 -0.000000924 0.000000270 35 1 0.000000082 0.000000658 -0.000000741 36 1 0.000000096 0.000000429 -0.000000952 37 1 0.000000156 0.000000237 -0.000001269 38 1 -0.000000095 0.000000455 0.000000572 39 1 -0.000000006 0.000000779 0.000000151 40 1 0.000000072 -0.000000730 -0.000000375 41 1 -0.000000012 0.000000876 0.000000049 42 1 -0.000000168 -0.000001079 0.000001074 43 1 0.000000153 -0.000001023 -0.000000491 44 1 -0.000000277 0.000000225 0.000001806 45 1 0.000000089 -0.000000573 -0.000000434 46 1 0.000000022 0.000000699 -0.000000031 47 1 0.000000063 -0.000000058 -0.000000177 48 1 -0.000000077 0.000001240 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001806 RMS 0.000000516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000059 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 4.82D-11 DEPred=-1.22D-11 R=-3.96D+00 Trust test=-3.96D+00 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-5.67953803D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390894D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 -0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 -0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 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A59 2.25213 0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 -0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 -0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 -0.00000 0.00000 -0.00000 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D85 0.00233 -0.00000 0.00000 -0.00000 -0.00000 0.00233 D86 -3.13412 0.00000 0.00000 0.00000 0.00000 -3.13412 D87 3.13798 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D88 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D89 -3.03442 -0.00000 0.00000 -0.00000 -0.00000 -3.03442 D90 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D91 0.11334 0.00000 0.00000 0.00000 0.00000 0.11335 D92 -3.02738 0.00000 0.00000 0.00001 0.00001 -3.02737 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 0.00168 0.00000 0.00000 0.00000 0.00000 0.00168 D95 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D96 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D97 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D98 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D99 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D100 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D101 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D102 0.01473 0.00000 0.00000 0.00000 0.00000 0.01473 D103 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 0.00000 0.00000 -0.00000 -0.00000 3.13049 D112 -0.00704 0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.141904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740237 -1.726763 2.571927 2 9 0 -3.562980 -1.071718 1.753737 3 9 0 -7.004201 -1.083805 -1.411476 4 8 0 -0.860878 0.258403 -1.269422 5 7 0 -2.103420 2.031827 0.710565 6 7 0 1.541888 -1.033041 0.241344 7 7 0 -1.798940 2.729482 -0.403114 8 7 0 -3.482836 3.731136 0.711403 9 7 0 8.620887 0.986282 -1.665567 10 6 0 -1.547672 -0.221143 -0.144946 11 6 0 -0.889174 -1.576781 0.259130 12 6 0 -1.407262 0.798709 1.007963 13 6 0 -3.027268 -0.455963 -0.471874 14 6 0 -0.801494 -2.524493 -0.938165 15 6 0 0.471836 -1.400784 0.874596 16 6 0 -3.961824 -0.867174 0.478002 17 6 0 -3.505994 -0.269888 -1.770080 18 6 0 2.641006 -0.979594 1.066896 19 6 0 -5.299328 -1.084650 0.194721 20 6 0 -4.839773 -0.476108 -2.105826 21 6 0 -3.110372 2.639892 1.357006 22 6 0 2.392175 -1.322905 2.372480 23 6 0 -5.716765 -0.880285 -1.111843 24 6 0 3.933566 -0.568408 0.501221 25 6 0 -2.655816 3.736678 -0.358011 26 6 0 5.117445 -0.612723 1.250853 27 6 0 3.990412 -0.117213 -0.824673 28 6 0 6.322794 -0.213579 0.698920 29 6 0 5.191527 0.283546 -1.386904 30 6 0 6.367406 0.238968 -0.627044 31 6 0 7.609964 0.651064 -1.200490 32 1 0 -1.538719 -2.019654 1.021256 33 1 0 -0.345877 1.022451 1.144146 34 1 0 -1.815358 0.405585 1.939285 35 1 0 -0.137774 -2.107020 -1.696573 36 1 0 -1.789410 -2.680597 -1.379117 37 1 0 -0.406981 -3.493577 -0.621788 38 1 0 -1.036865 1.216776 -1.329829 39 1 0 -2.794849 0.038089 -2.528394 40 1 0 -5.988629 -1.401926 0.967927 41 1 0 -5.200529 -0.328863 -3.117451 42 1 0 -3.527638 2.261464 2.279960 43 1 0 3.074635 -1.355177 3.209618 44 1 0 -2.674778 4.499359 -1.124237 45 1 0 5.104020 -0.969994 2.275514 46 1 0 3.073648 -0.085922 -1.403028 47 1 0 7.234547 -0.252401 1.285447 48 1 0 5.227011 0.633254 -2.413292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429017 0.000000 3 F 8.732537 4.675545 0.000000 4 O 4.610902 4.267326 6.289843 0.000000 5 N 5.067352 3.584762 6.182870 2.934160 0.000000 6 N 2.560373 5.324331 8.704598 3.118257 4.785588 7 N 5.929285 4.713064 6.530903 2.781489 1.348967 8 N 7.147346 4.915312 6.331689 4.781026 2.188708 9 N 9.349953 12.820827 15.763667 9.517910 11.034035 10 C 3.857825 2.896540 5.667627 1.402176 2.473183 11 C 2.833108 3.104542 6.358263 2.388551 3.834090 12 C 3.665480 2.949881 6.381479 2.403529 1.446949 13 C 5.007369 2.370545 4.134372 2.416537 2.905299 14 C 3.915872 4.121007 6.385388 2.803171 5.017308 15 C 1.749067 4.142573 7.824176 3.020901 4.294377 16 C 5.218505 1.352190 3.587912 3.733133 3.451371 17 C 6.245477 3.614342 3.609503 2.743426 3.663155 18 C 2.536987 6.242570 9.959076 4.387962 5.630737 19 C 6.522251 2.333582 2.342320 4.862854 4.493591 20 C 7.387965 4.108672 2.352906 4.131668 4.659338 21 C 5.947344 3.760093 6.057418 4.198790 1.342230 22 C 1.712245 5.992479 10.132491 5.132869 5.850347 23 C 7.481949 3.589845 1.337420 4.990098 4.985763 24 C 3.978311 7.617107 11.115700 5.177402 6.576492 25 C 7.068727 5.329456 6.576876 4.018814 2.086508 26 C 4.705982 8.707086 12.419509 6.546067 7.708854 27 C 4.969022 8.038221 11.052608 4.886093 6.641544 28 C 6.079707 9.978856 13.521090 7.463396 8.720267 29 C 6.287104 9.399030 12.272165 6.053597 7.789231 30 C 6.764803 10.295562 13.459753 7.256798 8.761189 31 C 8.190137 11.684610 14.718291 8.480218 9.995422 32 H 2.772004 2.352178 6.055204 3.300942 4.102428 33 H 3.282740 3.886759 7.436451 2.583468 2.072628 34 H 3.387951 2.295873 6.353737 3.350895 2.058493 35 H 4.374425 4.970767 6.948098 2.510092 5.175725 36 H 4.787449 3.943199 5.453882 3.084141 5.164525 37 H 3.825906 4.633449 7.067808 3.834425 5.931540 38 H 5.200598 4.596395 6.395970 0.976268 2.442347 39 H 6.451729 4.489805 4.497199 2.318144 3.865737 40 H 6.925025 2.571052 2.606559 5.835774 5.191508 41 H 8.343611 5.192483 2.594902 4.753174 5.460646 42 H 5.848586 3.374650 6.074868 4.870521 2.131697 43 H 2.448293 6.801313 11.091036 6.176868 6.673028 44 H 8.005532 6.333131 7.070936 4.614869 3.127565 45 H 4.438824 8.683287 12.657640 7.046669 7.962862 46 H 4.892589 7.414970 10.127135 3.951823 5.979479 47 H 6.782687 10.838688 14.515735 8.504362 9.630462 48 H 7.110079 9.875981 12.391709 6.205750 8.090099 6 7 8 9 10 6 N 0.000000 7 N 5.072774 0.000000 8 N 6.940186 2.254099 0.000000 9 N 7.604354 10.639800 12.636626 0.000000 10 C 3.217729 2.972538 4.483158 10.352282 0.000000 11 C 2.491191 4.450860 5.925000 10.035687 1.560337 12 C 3.555348 2.423311 3.604869 10.380112 1.545644 13 C 4.660352 3.414759 4.374870 11.797648 1.533371 14 C 3.017799 5.374517 7.003111 10.081464 2.547822 15 C 1.296632 4.883449 6.480947 8.863269 2.551359 16 C 5.511294 4.288399 4.629078 12.897860 2.575568 17 C 5.487198 3.711987 4.708129 12.192215 2.545282 18 C 1.375665 5.969196 7.734261 6.862215 4.425927 19 C 6.841570 5.211308 5.172853 14.195838 3.864705 20 C 6.822388 4.735155 5.242037 13.547021 3.840311 21 C 6.031472 2.196794 1.321494 12.226725 3.589348 22 C 2.312736 6.456874 7.925798 7.773996 4.803510 23 C 7.385289 5.374204 5.438738 14.469241 4.330207 24 C 2.450213 6.674993 8.575155 5.392867 5.530108 25 C 6.382019 1.323146 1.351902 11.680686 4.115548 26 C 3.739035 7.857629 9.650127 4.830780 6.820951 27 C 2.823190 6.465136 8.545101 4.833850 5.580609 28 C 4.872162 8.708540 10.569358 3.508802 7.915580 29 C 4.207667 7.471083 9.567306 3.511695 6.871242 30 C 5.065346 8.540610 10.536316 2.591367 7.943084 31 C 6.460390 9.668666 11.670149 1.162168 9.259439 32 H 3.327432 4.964961 6.078419 10.930336 2.143536 33 H 2.933216 2.723851 4.167104 9.396736 2.156988 34 H 4.027872 3.299636 3.917584 11.056554 2.192821 35 H 2.780327 5.274871 7.146457 9.288898 2.819909 36 H 4.054366 5.497420 6.953293 11.040939 2.762341 37 H 3.255354 6.380583 7.964594 10.132177 3.498196 38 H 3.765664 1.930762 4.058499 9.666334 1.931964 39 H 5.256049 3.571029 4.960666 11.487496 2.702494 40 H 7.574476 6.041671 5.717791 15.035850 4.728090 41 H 7.565551 5.319014 5.839022 13.959553 4.710707 42 H 6.380424 3.225884 2.149958 12.836664 3.995469 43 H 3.356149 7.313550 8.666723 7.746662 5.822787 44 H 7.088902 2.102278 2.147719 11.841739 4.951012 45 H 4.102512 8.277200 9.913686 5.632716 7.117893 46 H 2.438705 5.715632 7.875800 5.656007 4.791414 47 H 5.840027 9.661612 11.448161 3.487801 8.897998 48 H 4.837743 7.602564 9.758177 3.493153 7.195256 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522310 2.527556 0.000000 14 C 1.529497 3.898467 3.074136 0.000000 15 C 1.504035 2.895957 3.866445 2.483987 0.000000 16 C 3.161112 3.095450 1.394544 3.839261 4.483232 17 C 3.559973 3.641991 1.396117 3.617962 4.908805 18 C 3.670325 4.422026 5.896722 4.272913 2.218035 19 C 4.437996 4.399612 2.449868 4.856655 5.819666 20 C 4.734103 4.806555 2.440365 4.676218 6.160449 21 C 4.890745 2.532265 3.596669 6.104884 5.421439 22 C 3.911260 4.560579 6.181610 4.754335 2.436683 23 C 5.066588 5.087673 2.796963 5.185892 6.520402 24 C 4.932975 5.536266 7.029421 5.321549 3.579920 25 C 5.633360 3.472238 4.210604 6.555712 6.139630 26 C 6.163797 6.680040 8.326386 6.593974 4.726975 27 C 5.207237 5.773418 7.034703 5.363789 4.112839 28 C 7.352838 7.802180 9.426196 7.666541 5.972774 29 C 6.568498 7.038807 8.302575 6.633456 5.497893 30 C 7.532610 7.964423 9.421620 7.689385 6.300909 31 C 8.906690 9.284903 10.719473 8.994754 7.711610 32 H 1.094934 2.821458 2.624946 2.153531 2.108753 33 H 2.799006 1.093227 3.462237 4.138167 2.571650 34 H 2.758716 1.090160 2.832786 4.230012 3.102868 35 H 2.161141 4.167659 3.546132 1.090867 2.735197 36 H 2.170873 4.236716 2.702661 1.093063 3.439532 37 H 2.163939 4.698976 4.014408 1.093096 2.718689 38 H 3.217230 2.403591 2.737855 3.769071 3.739959 39 H 3.742952 3.874244 2.127765 3.615123 4.931726 40 H 5.151448 5.082649 3.426008 5.639124 6.461139 41 H 5.616617 5.716584 3.426120 5.377880 7.018631 42 H 5.077142 2.872911 3.899663 6.379152 5.602045 43 H 4.946339 5.438190 7.182979 5.796186 3.496994 44 H 6.482405 4.455074 5.010494 7.271748 6.979126 45 H 6.352351 6.865260 8.598268 6.900673 4.858526 46 H 4.548558 5.164688 6.182649 4.602113 3.699440 47 H 8.294706 8.709919 10.413186 8.642036 6.871815 48 H 7.030918 7.466320 8.549188 6.963492 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629992 6.807182 0.000000 19 C 1.384363 2.782145 7.988782 0.000000 20 C 2.756791 1.390762 8.141359 2.423641 0.000000 21 C 3.714449 4.289755 6.801705 4.473774 4.969053 22 C 6.646055 7.284095 1.372708 7.997414 8.548296 23 C 2.368036 2.386078 8.637656 1.386769 1.385813 24 C 7.901075 7.784277 1.469617 9.252393 9.152961 25 C 4.857986 4.332356 7.233942 5.526199 5.056885 26 C 9.115655 9.143701 2.510216 10.480806 10.508670 27 C 8.093050 7.557327 2.478433 9.395444 8.929855 28 C 10.307733 10.134308 3.778591 11.665621 11.512534 29 C 9.412007 8.723530 3.757901 10.697268 10.085678 30 C 10.446898 9.952361 4.270877 11.770300 11.326915 31 C 11.791041 11.168576 5.700055 13.099967 12.533399 32 H 2.737658 3.837109 4.307425 3.962269 4.801889 33 H 4.133946 4.488785 3.596613 5.466074 5.744833 34 H 2.891813 4.132057 4.747522 4.171612 5.127123 35 H 4.570487 3.837364 4.077925 5.591411 4.993611 36 H 3.384786 2.985135 5.339006 4.164557 3.833092 37 H 4.554606 4.616777 4.296742 5.514043 5.563913 38 H 4.020757 2.915576 4.908673 5.078328 4.234399 39 H 3.349589 1.084259 6.596234 3.866306 2.150506 40 H 2.152655 3.865446 8.640530 1.083350 3.409542 41 H 3.840761 2.165719 8.911896 3.398744 1.084071 42 H 3.636475 4.776090 7.073058 4.322452 5.333959 43 H 7.563837 8.323456 2.218187 8.904271 9.574161 44 H 5.746594 4.884030 7.942137 6.309444 5.514163 45 H 9.242897 9.538832 2.743590 10.610019 10.877457 46 H 7.324376 6.592439 2.662020 8.582365 7.954143 47 H 11.242270 11.166725 4.655877 12.608741 12.543523 48 H 9.749130 8.803110 4.626057 10.979833 10.132391 21 22 23 24 25 21 C 0.000000 22 C 6.856601 0.000000 23 C 5.027937 8.836930 0.000000 24 C 7.787337 2.539047 9.789184 0.000000 25 C 2.085868 7.650960 5.590529 7.917829 0.000000 26 C 8.848036 3.031419 11.092070 1.401956 9.051482 27 C 7.923539 3.772246 9.741356 1.401714 7.696921 28 C 9.877247 4.413748 12.193209 2.423510 9.865956 29 C 9.055548 4.954798 10.973650 2.423491 8.635019 30 C 9.976431 5.219105 12.145573 2.801503 9.681162 31 C 11.199188 6.624801 13.414715 4.230701 10.752536 32 H 4.928913 4.214640 4.827457 5.685284 6.023756 33 H 3.209962 3.808731 6.128322 4.610620 3.867729 34 H 2.647307 4.569319 5.117012 6.005566 4.132810 35 H 6.379174 4.855170 5.742118 4.875801 6.502391 36 H 6.126901 5.779573 4.328588 6.383531 6.555512 37 H 6.988805 4.638182 5.938287 5.353327 7.576505 38 H 3.680187 5.649371 5.132898 5.589706 3.148864 39 H 4.686712 7.264715 3.374555 7.403916 4.290624 40 H 4.977152 8.498052 2.161357 9.968075 6.266659 41 H 5.762207 9.422135 2.143135 9.827709 5.533416 42 H 1.081279 6.921015 5.115388 8.175675 3.145668 43 H 7.592566 1.080552 9.807612 2.948251 8.455356 44 H 3.131122 8.473476 6.180163 8.484962 1.081269 45 H 9.019488 2.736430 11.338942 2.163181 9.450041 46 H 7.299997 4.031004 8.831033 2.144392 6.966426 47 H 10.741872 5.077025 13.186270 3.407542 10.790412 48 H 9.367694 5.896309 11.124333 3.407547 8.717476 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807105 6.131722 8.072744 7.510005 8.386005 33 H 5.703776 4.896783 6.796850 6.133110 6.987069 34 H 7.040927 6.451337 8.255386 7.757246 8.577380 35 H 6.207864 4.664918 7.145800 5.849115 6.997495 36 H 7.674470 6.347022 8.729965 7.584173 8.696156 37 H 6.505797 5.547798 7.602141 6.796717 7.734614 38 H 6.919719 5.225727 7.767002 6.298178 7.501550 39 H 8.792647 6.997610 9.675242 8.071273 9.359616 40 H 11.137673 10.219841 12.371567 11.549110 12.566148 41 H 11.208178 9.474968 12.139397 10.552946 11.846590 42 H 9.168286 8.474545 10.278937 9.663431 10.509666 43 H 2.925931 4.318183 4.261149 5.319273 5.301285 44 H 9.617337 8.113398 10.319495 8.928652 10.007958 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786076 0.000000 33 H 8.302448 3.269920 0.000000 34 H 9.937562 2.607890 1.781052 0.000000 35 H 8.238967 3.058901 4.231617 4.727254 0.000000 36 H 9.973971 2.502296 4.707782 4.531775 1.776983 37 H 9.043471 2.480499 4.849409 4.872996 1.774874 38 H 8.666280 4.031617 2.576001 3.457049 3.462728 39 H 10.507102 4.290942 4.522608 4.588530 3.514749 40 H 13.922591 4.492898 6.144047 4.650464 6.467551 41 H 12.990140 5.778972 6.599614 6.129386 5.550876 42 H 11.779350 4.885499 3.598448 2.547989 6.810848 43 H 6.636510 5.149125 4.649644 5.350333 5.912322 44 H 10.981398 6.956385 4.760066 5.184858 7.099873 45 H 4.581505 6.841120 5.911954 7.062794 6.674332 46 H 4.600254 5.557913 4.405648 5.942644 3.805816 47 H 2.671529 8.953389 7.688175 9.097320 8.165976 48 H 2.673887 8.037981 6.622984 8.282012 6.066605 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969668 4.804738 0.000000 39 H 3.118172 4.670088 2.432358 0.000000 40 H 4.977656 6.169035 6.054524 4.949560 0.000000 41 H 4.493127 6.262735 4.787556 2.503786 4.296845 42 H 6.390168 7.160945 4.508426 5.347958 4.604165 43 H 6.817049 5.601257 6.642737 8.325671 9.336493 44 H 7.238826 8.323604 3.674286 4.678569 7.084062 45 H 7.987607 6.718182 7.449223 9.299779 11.177800 46 H 5.512009 4.933277 4.312620 5.976711 9.459289 47 H 9.717399 8.516790 8.798545 10.733990 13.276845 48 H 7.828236 7.209860 6.383614 8.044731 11.889709 41 42 43 44 45 41 H 0.000000 42 H 6.216141 0.000000 43 H 10.467257 7.585141 0.000000 44 H 5.802073 4.162224 9.279743 0.000000 45 H 11.648127 9.216716 2.267007 10.098605 0.000000 46 H 8.453418 7.915276 4.784089 7.358459 4.293677 47 H 13.191758 11.096540 4.714172 11.250800 2.456485 48 H 10.495480 10.065861 6.340638 8.890820 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757721 0.0628118 0.0598203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1744739434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3130 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3214 621. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000255 -0.000000895 -0.000000407 2 9 0.000000106 -0.000000911 -0.000000244 3 9 -0.000000040 0.000000109 -0.000000326 4 8 0.000000003 0.000000477 0.000000287 5 7 -0.000000126 -0.000000387 0.000000954 6 7 0.000000001 -0.000000060 -0.000000407 7 7 -0.000000090 0.000000063 0.000001450 8 7 -0.000000214 -0.000000510 0.000001756 9 7 -0.000000112 0.000001108 0.000000259 10 6 -0.000000238 0.000000031 -0.000000078 11 6 0.000000125 -0.000000351 -0.000000674 12 6 -0.000000027 -0.000000566 0.000000400 13 6 -0.000000036 -0.000000066 0.000000192 14 6 0.000000046 0.000000470 -0.000000814 15 6 0.000000023 -0.000000180 -0.000000667 16 6 0.000000219 -0.000000248 -0.000000707 17 6 0.000000092 0.000000447 0.000000163 18 6 0.000000269 -0.000000197 -0.000000286 19 6 -0.000000015 -0.000000413 -0.000000373 20 6 0.000000108 0.000000563 -0.000000175 21 6 -0.000000199 -0.000000678 0.000000839 22 6 -0.000000042 -0.000000787 -0.000000593 23 6 0.000000021 0.000000000 0.000000172 24 6 -0.000000051 0.000000023 -0.000000309 25 6 -0.000000323 -0.000000043 0.000001197 26 6 -0.000000092 -0.000000150 -0.000000267 27 6 0.000000018 0.000000438 0.000000082 28 6 0.000000110 0.000000105 -0.000000187 29 6 -0.000000161 0.000000851 -0.000000033 30 6 -0.000000129 0.000000562 0.000000119 31 6 0.000000171 0.000000969 0.000000101 32 1 0.000000146 -0.000000521 -0.000000700 33 1 -0.000000031 -0.000000483 0.000000409 34 1 0.000000056 -0.000000759 0.000000195 35 1 0.000000091 0.000000599 -0.000000785 36 1 0.000000155 0.000000397 -0.000000959 37 1 0.000000231 0.000000172 -0.000001309 38 1 -0.000000120 0.000000402 0.000000459 39 1 -0.000000092 0.000000816 0.000000046 40 1 0.000000129 -0.000000710 -0.000000414 41 1 -0.000000055 0.000000884 -0.000000050 42 1 -0.000000013 -0.000001098 0.000000845 43 1 0.000000086 -0.000001093 -0.000000544 44 1 -0.000000314 0.000000328 0.000001800 45 1 0.000000118 -0.000000569 -0.000000391 46 1 -0.000000037 0.000000735 -0.000000058 47 1 0.000000036 -0.000000087 -0.000000170 48 1 -0.000000056 0.000001214 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001800 RMS 0.000000518 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 0.000000066 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -1.14D-11 DEPred=-2.14D-11 R= 5.31D-01 Trust test= 5.31D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-7.35958125D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 -0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 0.00000 0.00000 0.00000 0.00000 1.94474 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 -0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 -0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05250 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 -0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 -0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 0.00000 0.00000 1.92864 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 -0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92267 0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A59 2.25213 -0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 A61 2.08619 -0.00000 0.00000 -0.00000 -0.00000 2.08619 A62 2.12735 -0.00000 0.00000 -0.00000 -0.00000 2.12735 A63 2.12710 0.00000 0.00000 0.00000 0.00000 2.12710 A64 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A66 2.00426 -0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A68 2.15643 0.00000 0.00000 -0.00000 -0.00000 2.15643 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A71 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A72 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07087 -0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 -0.00000 0.00000 -0.00000 -0.00000 2.10384 A75 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A76 2.10118 -0.00000 0.00000 -0.00000 -0.00000 2.10118 A77 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 3.12695 -0.00000 0.00000 -0.00001 -0.00001 3.12694 D3 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D4 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D5 -2.79238 -0.00000 0.00000 -0.00001 -0.00001 -2.79238 D6 -0.71241 -0.00000 0.00000 -0.00001 -0.00001 -0.71241 D7 1.41114 0.00000 0.00000 -0.00001 -0.00001 1.41114 D8 3.10118 -0.00000 0.00000 -0.00001 -0.00001 3.10117 D9 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D10 -0.99655 -0.00000 0.00000 -0.00001 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-0.00000 -0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 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 0.000054 0.000004 NO Predicted change in Energy=-2.773287D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726681 2.571947 2 9 0 -3.562992 -1.071734 1.753725 3 9 0 -7.004174 -1.083849 -1.411532 4 8 0 -0.860873 0.258456 -1.269388 5 7 0 -2.103469 2.031836 0.710603 6 7 0 1.541901 -1.033021 0.241348 7 7 0 -1.798984 2.729515 -0.403059 8 7 0 -3.482943 3.731099 0.711426 9 7 0 8.620928 0.986150 -1.665620 10 6 0 -1.547674 -0.221114 -0.144926 11 6 0 -0.889162 -1.576749 0.259139 12 6 0 -1.407291 0.798728 1.007996 13 6 0 -3.027263 -0.455951 -0.471874 14 6 0 -0.801471 -2.524449 -0.938163 15 6 0 0.471846 -1.400741 0.874606 16 6 0 -3.961824 -0.867185 0.477985 17 6 0 -3.505975 -0.269871 -1.770084 18 6 0 2.641019 -0.979563 1.066900 19 6 0 -5.299321 -1.084681 0.194687 20 6 0 -4.839747 -0.476110 -2.105849 21 6 0 -3.110461 2.639858 1.357024 22 6 0 2.392183 -1.322840 2.372492 23 6 0 -5.716745 -0.880310 -1.111880 24 6 0 3.933584 -0.568408 0.501215 25 6 0 -2.655895 3.736681 -0.357967 26 6 0 5.117462 -0.612716 1.250849 27 6 0 3.990436 -0.117251 -0.824691 28 6 0 6.322817 -0.213606 0.698904 29 6 0 5.191557 0.283475 -1.386934 30 6 0 6.367436 0.238903 -0.627073 31 6 0 7.610000 0.650963 -1.200531 32 1 0 -1.538703 -2.019634 1.021262 33 1 0 -0.345911 1.022488 1.144187 34 1 0 -1.815386 0.405589 1.939311 35 1 0 -0.137762 -2.106960 -1.696571 36 1 0 -1.789387 -2.680567 -1.379112 37 1 0 -0.406940 -3.493529 -0.621795 38 1 0 -1.036876 1.216826 -1.329789 39 1 0 -2.794827 0.038123 -2.528388 40 1 0 -5.988625 -1.401974 0.967883 41 1 0 -5.200493 -0.328862 -3.117476 42 1 0 -3.527738 2.261402 2.279962 43 1 0 3.074641 -1.355100 3.209631 44 1 0 -2.674861 4.499373 -1.124181 45 1 0 5.104032 -0.969957 2.275521 46 1 0 3.073673 -0.085964 -1.403047 47 1 0 7.234569 -0.252425 1.285432 48 1 0 5.227046 0.633154 -2.413332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429024 0.000000 3 F 8.732542 4.675546 0.000000 4 O 4.610877 4.267325 6.289843 0.000000 5 N 5.067320 3.584753 6.182868 2.934159 0.000000 6 N 2.560374 5.324351 8.704596 3.118263 4.785632 7 N 5.929250 4.713060 6.530909 2.781494 1.348967 8 N 7.147320 4.915282 6.331647 4.781017 2.188708 9 N 9.349954 12.820870 15.763669 9.517935 11.034156 10 C 3.857809 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104544 6.358259 2.388550 3.834090 12 C 3.665451 2.949878 6.381481 2.403527 1.446949 13 C 5.007363 2.370545 4.134373 2.416537 2.905293 14 C 3.915889 4.121000 6.385368 2.803177 5.017307 15 C 1.749068 4.142585 7.824175 3.020892 4.294384 16 C 5.218508 1.352190 3.587912 3.733132 3.451364 17 C 6.245469 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242593 9.959078 4.387959 5.630776 19 C 6.522257 2.333582 2.342320 4.862855 4.493586 20 C 7.387961 4.108671 2.352906 4.131669 4.659336 21 C 5.947319 3.760062 6.057384 4.198781 1.342230 22 C 1.712244 5.992498 10.132496 5.132851 5.850351 23 C 7.481951 3.589845 1.337420 4.990099 4.985760 24 C 3.978311 7.617136 11.115702 5.177408 6.576559 25 C 7.068696 5.329439 6.576857 4.018811 2.086508 26 C 4.705983 8.707115 12.419512 6.546069 7.708915 27 C 4.969022 8.038255 11.052608 4.886115 6.641641 28 C 6.079707 9.978890 13.521093 7.463406 8.720347 29 C 6.287104 9.399067 12.272165 6.053623 7.789341 30 C 6.764804 10.295599 13.459755 7.256818 8.761291 31 C 8.190138 11.684651 14.718294 8.480242 9.995536 32 H 2.772009 2.352183 6.055208 3.300943 4.102423 33 H 3.282705 3.886761 7.436452 2.583462 2.072628 34 H 3.387924 2.295877 6.353746 3.350894 2.058493 35 H 4.374443 4.970758 6.948066 2.510094 5.175725 36 H 4.787461 3.943183 5.453858 3.084159 5.164524 37 H 3.825934 4.633449 7.067795 3.834426 5.931539 38 H 5.200569 4.596392 6.395970 0.976267 2.442348 39 H 6.451717 4.489805 4.497198 2.318147 3.865738 40 H 6.925034 2.571051 2.606560 5.835774 5.191501 41 H 8.343606 5.192482 2.594902 4.753176 5.460645 42 H 5.848565 3.374606 6.074820 4.870508 2.131696 43 H 2.448292 6.801333 11.091043 6.176848 6.673028 44 H 8.005500 6.333115 7.070919 4.614868 3.127565 45 H 4.438825 8.683313 12.657645 7.046664 7.962902 46 H 4.892590 7.415003 10.127134 3.951853 5.979582 47 H 6.782687 10.838722 14.515739 8.504369 9.630537 48 H 7.110080 9.876019 12.391708 6.205785 8.090224 6 7 8 9 10 6 N 0.000000 7 N 5.072815 0.000000 8 N 6.940236 2.254099 0.000000 9 N 7.604354 10.639922 12.636802 0.000000 10 C 3.217744 2.972541 4.483145 10.352317 0.000000 11 C 2.491190 4.450864 5.924990 10.035684 1.560337 12 C 3.555389 2.423311 3.604869 10.380199 1.545644 13 C 4.660360 3.414762 4.374841 11.797670 1.533370 14 C 3.017781 5.374524 7.003094 10.081424 2.547822 15 C 1.296631 4.883453 6.480954 8.863269 2.551358 16 C 5.511306 4.288399 4.629043 12.897889 2.575567 17 C 5.487196 3.711994 4.708098 12.192222 2.545281 18 C 1.375665 5.969227 7.734314 6.862216 4.425937 19 C 6.841577 5.211310 5.172812 14.195859 3.864704 20 C 6.822384 4.735162 5.242000 13.547021 3.840310 21 C 6.031521 2.196793 1.321494 12.226880 3.589334 22 C 2.312736 6.456868 7.925815 7.773998 4.803506 23 C 7.385289 5.374209 5.438696 14.469249 4.330206 24 C 2.450212 6.675054 8.575244 5.392868 5.530127 25 C 6.382063 1.323146 1.351902 11.680844 4.115542 26 C 3.739035 7.857680 9.650216 4.830781 6.820966 27 C 2.823189 6.465233 8.545224 4.833850 5.580640 28 C 4.872161 8.708613 10.569474 3.508803 7.915602 29 C 4.207666 7.471197 9.567454 3.511695 6.871276 30 C 5.065346 8.540711 10.536459 2.591367 7.943114 31 C 6.460390 9.668781 11.670313 1.162168 9.259472 32 H 3.327430 4.964962 6.078404 10.930333 2.143536 33 H 2.933270 2.723845 4.167112 9.396836 2.156988 34 H 4.027910 3.299636 3.917584 11.056637 2.192823 35 H 2.780314 5.274877 7.146441 9.288861 2.819906 36 H 4.054353 5.497433 6.953269 11.040904 2.762345 37 H 3.255319 6.380589 7.964580 10.132103 3.498197 38 H 3.765684 1.930768 4.058494 9.666394 1.931964 39 H 5.256044 3.571039 4.960642 11.487497 2.702496 40 H 7.574484 6.041670 5.717749 15.035875 4.728088 41 H 7.565542 5.319023 5.838986 13.959543 4.710706 42 H 6.380472 3.225883 2.149958 12.836821 3.995450 43 H 3.356148 7.313537 8.666738 7.746666 5.822781 44 H 7.088945 2.102279 2.147719 11.841906 4.951009 45 H 4.102513 8.277229 9.913751 5.632717 7.117902 46 H 2.438704 5.715740 7.875924 5.656007 4.791449 47 H 5.840026 9.661679 11.448275 3.487803 8.898017 48 H 4.837742 7.602698 9.758344 3.493153 7.195295 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074128 0.000000 15 C 1.504035 2.895965 3.866445 2.483986 0.000000 16 C 3.161111 3.095450 1.394543 3.839249 4.483237 17 C 3.559970 3.641992 1.396117 3.617950 4.908800 18 C 3.670325 4.422059 5.896729 4.272902 2.218035 19 C 4.437994 4.399613 2.449868 4.856639 5.819670 20 C 4.734099 4.806557 2.440365 4.676201 6.160444 21 C 4.890735 2.532265 3.596640 6.104866 5.421447 22 C 3.911260 4.560582 6.181610 4.754338 2.436683 23 C 5.066584 5.087675 2.796963 5.185874 6.520401 24 C 4.932974 5.536320 7.029433 5.321527 3.579920 25 C 5.633357 3.472238 4.210588 6.555706 6.139634 26 C 6.163796 6.680086 8.326397 6.593957 4.726975 27 C 5.207235 5.773493 7.034721 5.363754 4.112838 28 C 7.352836 7.802239 9.426211 7.666516 5.972774 29 C 6.568496 7.038890 8.302595 6.633417 5.497893 30 C 7.532608 7.964499 9.421639 7.689351 6.300909 31 C 8.906688 9.284986 10.719494 8.994717 7.711610 32 H 1.094934 2.821455 2.624951 2.153531 2.108754 33 H 2.799012 1.093227 3.462237 4.138174 2.571661 34 H 2.758719 1.090160 2.832792 4.230013 3.102878 35 H 2.161141 4.167663 3.546115 1.090867 2.735200 36 H 2.170873 4.236718 2.702654 1.093063 3.439531 37 H 2.163939 4.698978 4.014405 1.093096 2.718684 38 H 3.217230 2.403591 2.737853 3.769075 3.739954 39 H 3.742950 3.874246 2.127766 3.615116 4.931719 40 H 5.151446 5.082649 3.426008 5.639108 6.461145 41 H 5.616612 5.716587 3.426120 5.377863 7.018624 42 H 5.077126 2.872910 3.899626 6.379125 5.602053 43 H 4.946339 5.438188 7.182978 5.796190 3.496994 44 H 6.482403 4.455074 5.010482 7.271745 6.979130 45 H 6.352351 6.865290 8.598275 6.900665 4.858527 46 H 4.548556 5.164770 6.182668 4.602072 3.699439 47 H 8.294704 8.709974 10.413200 8.642014 6.871814 48 H 7.030915 7.466413 8.549211 6.963447 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630006 6.807179 0.000000 19 C 1.384363 2.782145 7.988793 0.000000 20 C 2.756789 1.390762 8.141355 2.423641 0.000000 21 C 3.714415 4.289727 6.801757 4.473737 4.969021 22 C 6.646065 7.284089 1.372708 7.997424 8.548292 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901093 7.784277 1.469616 9.252407 9.152958 25 C 4.857968 4.332341 7.233983 5.526179 5.056868 26 C 9.115673 9.143700 2.510216 10.480820 10.508667 27 C 8.093071 7.557331 2.478432 9.395459 8.929853 28 C 10.307755 10.134310 3.778591 11.665638 11.512532 29 C 9.412031 8.723535 3.757900 10.697285 10.085676 30 C 10.446923 9.952366 4.270877 11.770318 11.326914 31 C 11.791069 11.168583 5.700056 13.099988 12.533399 32 H 2.737664 3.837114 4.307424 3.962274 4.801893 33 H 4.133947 4.488784 3.596656 5.466076 5.744832 34 H 2.891820 4.132064 4.747556 4.171621 5.127131 35 H 4.570469 3.837338 4.077919 5.591387 4.993580 36 H 3.384768 2.985129 5.338997 4.164534 3.833077 37 H 4.554602 4.616769 4.296717 5.514036 5.563902 38 H 4.020755 2.915575 4.908682 5.078326 4.234398 39 H 3.349589 1.084259 6.596226 3.866306 2.150505 40 H 2.152655 3.865446 8.640544 1.083350 3.409542 41 H 3.840760 2.165719 8.911887 3.398743 1.084071 42 H 3.636428 4.776054 7.073114 4.322400 5.333917 43 H 7.563847 8.323449 2.218187 8.904283 9.574157 44 H 5.746578 4.884018 7.942176 6.309426 5.514148 45 H 9.242913 9.538829 2.743591 10.610033 10.877455 46 H 7.324398 6.592443 2.662020 8.582379 7.954141 47 H 11.242291 11.166726 4.655877 12.608758 12.543521 48 H 9.749156 8.803117 4.626057 10.979851 10.132390 21 22 23 24 25 21 C 0.000000 22 C 6.856620 0.000000 23 C 5.027901 8.836933 0.000000 24 C 7.787422 2.539047 9.789188 0.000000 25 C 2.085868 7.650964 5.590510 7.917905 0.000000 26 C 8.848119 3.031419 11.092075 1.401956 9.051554 27 C 7.923652 3.772246 9.741361 1.401714 7.697035 28 C 9.877353 4.413750 12.193215 2.423510 9.866054 29 C 9.055680 4.954799 10.973655 2.423491 8.635156 30 C 9.976560 5.219106 12.145580 2.801503 9.681290 31 C 11.199334 6.624803 13.414723 4.230702 10.752683 32 H 4.928897 4.214642 4.827462 5.685282 6.023749 33 H 3.209972 3.808734 6.128323 4.610688 3.867730 34 H 2.647307 4.569327 5.117021 6.005618 4.132810 35 H 6.379159 4.855176 5.742089 4.875783 6.502385 36 H 6.126876 5.779574 4.328566 6.383513 6.555506 37 H 6.988790 4.638182 5.938276 5.353283 7.576500 38 H 3.680182 5.649357 5.132898 5.589732 3.148862 39 H 4.686691 7.264703 3.374555 7.403910 4.290613 40 H 4.977115 8.498066 2.161358 9.968091 6.266638 41 H 5.762178 9.422127 2.143135 9.827700 5.533400 42 H 1.081279 6.921042 5.115340 8.175763 3.145668 43 H 7.592583 1.080552 9.807617 2.948251 8.455355 44 H 3.131122 8.473477 6.180146 8.485037 1.081269 45 H 9.019551 2.736431 11.338948 2.163181 9.450089 46 H 7.300110 4.031003 8.831037 2.144392 6.966546 47 H 10.741977 5.077026 13.186276 3.407542 10.790506 48 H 9.367842 5.896309 11.124338 3.407547 8.717635 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717378 3.719227 2.451973 2.453296 1.429200 32 H 6.807103 6.131719 8.072741 7.510001 8.386002 33 H 5.703833 4.896876 6.796922 6.133210 6.987160 34 H 7.040973 6.451406 8.255445 7.757324 8.577452 35 H 6.207852 4.664883 7.145780 5.849077 6.997464 36 H 7.674455 6.346994 8.729943 7.584140 8.696127 37 H 6.505759 5.547733 7.602091 6.796644 7.734549 38 H 6.919739 5.225778 7.767034 6.298237 7.501599 39 H 8.792641 6.997608 9.675237 8.071273 9.359614 40 H 11.137691 10.219859 12.371588 11.549129 12.566170 41 H 11.208168 9.474958 12.139388 10.552936 11.846580 42 H 9.168376 8.474657 10.279049 9.663562 10.509797 43 H 2.925932 4.318183 4.261152 5.319274 5.301287 44 H 9.617407 8.113513 10.319594 8.928794 10.008090 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302545 3.269919 0.000000 34 H 9.937642 2.607887 1.781051 0.000000 35 H 8.238933 3.058901 4.231629 4.727258 0.000000 36 H 9.973939 2.502293 4.707790 4.531774 1.776983 37 H 9.043400 2.480502 4.849416 4.872998 1.774873 38 H 8.666336 4.031618 2.575996 3.457050 3.462729 39 H 10.507102 4.290947 4.522607 4.588537 3.514726 40 H 13.922614 4.492902 6.144048 4.650472 6.467529 41 H 12.990130 5.778977 6.599613 6.129394 5.550843 42 H 11.779498 4.885474 3.598460 2.547987 6.810826 43 H 6.636513 5.149127 4.649641 5.350336 5.912330 44 H 10.981551 6.956381 4.760066 5.184858 7.099869 45 H 4.581506 6.841119 5.911991 7.062826 6.674331 46 H 4.600254 5.557910 4.405749 5.942717 3.805771 47 H 2.671529 8.953386 7.688240 9.097375 8.165960 48 H 2.673888 8.037976 6.623093 8.282097 6.066558 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969683 4.804739 0.000000 39 H 3.118176 4.670082 2.432359 0.000000 40 H 4.977629 6.169027 6.054522 4.949560 0.000000 41 H 4.493114 6.262723 4.787556 2.503784 4.296846 42 H 6.390130 7.160923 4.508418 5.347930 4.604112 43 H 6.817052 5.601260 6.642718 8.325658 9.336510 44 H 7.238826 8.323601 3.674287 4.678561 7.084043 45 H 7.987600 6.718160 7.449230 9.299771 11.177818 46 H 5.511977 4.933206 4.312684 5.976711 9.459305 47 H 9.717379 8.516745 8.798573 10.733984 13.276866 48 H 7.828198 7.209779 6.383686 8.044733 11.889728 41 42 43 44 45 41 H 0.000000 42 H 6.216102 0.000000 43 H 10.467249 7.585169 0.000000 44 H 5.802060 4.162224 9.279739 0.000000 45 H 11.648119 9.216787 2.267008 10.098649 0.000000 46 H 8.453407 7.915385 4.784090 7.358581 4.293677 47 H 13.191748 11.096652 4.714174 11.250894 2.456484 48 H 10.495469 10.066004 6.340640 8.890989 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757736 0.0628112 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735630831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 368 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 2258 2124. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000096 -0.000000966 -0.000000917 2 9 0.000000024 -0.000000836 -0.000000491 3 9 0.000000027 0.000000125 -0.000000224 4 8 -0.000000074 0.000000369 0.000000027 5 7 -0.000000123 -0.000000427 0.000000835 6 7 0.000000117 0.000000054 -0.000000432 7 7 -0.000000237 -0.000000087 0.000000807 8 7 -0.000000198 -0.000000501 0.000001227 9 7 -0.000000098 0.000001156 0.000000307 10 6 0.000000164 -0.000000129 0.000000040 11 6 0.000000007 0.000000056 -0.000000403 12 6 -0.000000077 -0.000000345 0.000000322 13 6 -0.000000046 0.000000032 -0.000000356 14 6 0.000000182 0.000000110 -0.000000994 15 6 0.000000052 -0.000000483 -0.000000273 16 6 -0.000000042 -0.000000570 0.000000248 17 6 -0.000000027 0.000000481 -0.000000054 18 6 -0.000000104 -0.000000343 -0.000000316 19 6 0.000000247 -0.000000359 -0.000000123 20 6 -0.000000125 0.000000486 -0.000000013 21 6 0.000000007 -0.000000752 0.000001281 22 6 0.000000239 -0.000000762 -0.000000385 23 6 0.000000042 0.000000164 -0.000000544 24 6 0.000000143 0.000000047 -0.000000159 25 6 -0.000000234 0.000000170 0.000001869 26 6 0.000000250 -0.000000208 -0.000000278 27 6 -0.000000020 0.000000668 -0.000000271 28 6 -0.000000091 0.000000075 -0.000000075 29 6 0.000000083 0.000000810 0.000000137 30 6 0.000000041 0.000000629 -0.000000049 31 6 -0.000000247 0.000000846 0.000000195 32 1 0.000000155 -0.000000422 -0.000000743 33 1 -0.000000042 -0.000000428 0.000000465 34 1 -0.000000038 -0.000000928 0.000000227 35 1 0.000000109 0.000000683 -0.000000766 36 1 0.000000121 0.000000442 -0.000000941 37 1 0.000000147 0.000000252 -0.000001268 38 1 -0.000000078 0.000000500 0.000000558 39 1 -0.000000010 0.000000784 0.000000136 40 1 0.000000044 -0.000000738 -0.000000389 41 1 -0.000000037 0.000000881 0.000000015 42 1 -0.000000176 -0.000001045 0.000001039 43 1 0.000000138 -0.000000996 -0.000000550 44 1 -0.000000248 0.000000206 0.000001788 45 1 0.000000060 -0.000000568 -0.000000441 46 1 -0.000000040 0.000000691 -0.000000054 47 1 0.000000021 -0.000000054 -0.000000190 48 1 -0.000000104 0.000001232 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001869 RMS 0.000000519 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 0.000000062 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= -4.23D-11 DEPred=-2.77D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-6.33135641D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390896D-03 Quartic linear search produced a step of -0.16415. Iteration 1 RMS(Cart)= 0.00000887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 -0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 -0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 -0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 -0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 -0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 -0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 -0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 -0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 -0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 -0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 0.00000 2.06559 R28 2.06565 -0.00000 -0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 -0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 -0.00000 0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 -0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 -0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 0.00000 -0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 -0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 -0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 -0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.642033D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726688 2.571945 2 9 0 -3.562992 -1.071727 1.753727 3 9 0 -7.004177 -1.083839 -1.411526 4 8 0 -0.860873 0.258447 -1.269392 5 7 0 -2.103461 2.031834 0.710599 6 7 0 1.541900 -1.033030 0.241346 7 7 0 -1.798977 2.729509 -0.403066 8 7 0 -3.482928 3.731102 0.711422 9 7 0 8.620920 0.986177 -1.665610 10 6 0 -1.547674 -0.221119 -0.144928 11 6 0 -0.889164 -1.576755 0.259139 12 6 0 -1.407286 0.798724 1.007992 13 6 0 -3.027263 -0.455953 -0.471873 14 6 0 -0.801476 -2.524457 -0.938163 15 6 0 0.471845 -1.400749 0.874605 16 6 0 -3.961825 -0.867181 0.477988 17 6 0 -3.505976 -0.269875 -1.770084 18 6 0 2.641017 -0.979570 1.066899 19 6 0 -5.299323 -1.084672 0.194692 20 6 0 -4.839749 -0.476110 -2.105847 21 6 0 -3.110448 2.639861 1.357022 22 6 0 2.392182 -1.322846 2.372491 23 6 0 -5.716748 -0.880304 -1.111876 24 6 0 3.933582 -0.568411 0.501215 25 6 0 -2.655883 3.736680 -0.357972 26 6 0 5.117460 -0.612722 1.250848 27 6 0 3.990432 -0.117245 -0.824689 28 6 0 6.322814 -0.213604 0.698905 29 6 0 5.191552 0.283487 -1.386930 30 6 0 6.367431 0.238913 -0.627069 31 6 0 7.609994 0.650982 -1.200524 32 1 0 -1.538705 -2.019638 1.021262 33 1 0 -0.345905 1.022483 1.144180 34 1 0 -1.815379 0.405588 1.939309 35 1 0 -0.137768 -2.106969 -1.696573 36 1 0 -1.789393 -2.680575 -1.379109 37 1 0 -0.406945 -3.493537 -0.621794 38 1 0 -1.036873 1.216817 -1.329794 39 1 0 -2.794827 0.038114 -2.528389 40 1 0 -5.988628 -1.401961 0.967889 41 1 0 -5.200496 -0.328864 -3.117475 42 1 0 -3.527725 2.261409 2.279962 43 1 0 3.074639 -1.355102 3.209631 44 1 0 -2.674848 4.499369 -1.124189 45 1 0 5.104031 -0.969969 2.275517 46 1 0 3.073669 -0.085956 -1.403045 47 1 0 7.234566 -0.252425 1.285432 48 1 0 5.227039 0.633174 -2.413325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429025 0.000000 3 F 8.732543 4.675546 0.000000 4 O 4.610878 4.267325 6.289843 0.000000 5 N 5.067320 3.584751 6.182868 2.934159 0.000000 6 N 2.560373 5.324352 8.704597 3.118262 4.785629 7 N 5.929250 4.713057 6.530906 2.781494 1.348967 8 N 7.147319 4.915280 6.331648 4.781018 2.188708 9 N 9.349953 12.820864 15.763667 9.517929 11.034134 10 C 3.857809 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104546 6.358260 2.388550 3.834090 12 C 3.665450 2.949878 6.381481 2.403527 1.446949 13 C 5.007363 2.370545 4.134372 2.416537 2.905294 14 C 3.915888 4.121004 6.385371 2.803176 5.017307 15 C 1.749067 4.142586 7.824176 3.020892 4.294383 16 C 5.218508 1.352190 3.587912 3.733132 3.451363 17 C 6.245469 3.614341 3.609503 2.743427 3.663155 18 C 2.536987 6.242593 9.959079 4.387958 5.630771 19 C 6.522258 2.333582 2.342320 4.862854 4.493585 20 C 7.387961 4.108671 2.352906 4.131669 4.659337 21 C 5.947318 3.760061 6.057386 4.198782 1.342230 22 C 1.712244 5.992498 10.132496 5.132851 5.850347 23 C 7.481951 3.589845 1.337420 4.990099 4.985760 24 C 3.978311 7.617135 11.115701 5.177406 6.576549 25 C 7.068695 5.329437 6.576856 4.018812 2.086508 26 C 4.705983 8.707114 12.419512 6.546068 7.708907 27 C 4.969022 8.038252 11.052607 4.886110 6.641626 28 C 6.079707 9.978888 13.521092 7.463403 8.720335 29 C 6.287104 9.399063 12.272164 6.053618 7.789324 30 C 6.764803 10.295596 13.459754 7.256814 8.761275 31 C 8.190138 11.684646 14.718292 8.480236 9.995516 32 H 2.772008 2.352186 6.055210 3.300943 4.102424 33 H 3.282706 3.886761 7.436452 2.583461 2.072628 34 H 3.387923 2.295877 6.353748 3.350894 2.058493 35 H 4.374444 4.970760 6.948066 2.510091 5.175723 36 H 4.787460 3.943186 5.453861 3.084159 5.164525 37 H 3.825933 4.633455 7.067800 3.834425 5.931539 38 H 5.200570 4.596392 6.395969 0.976267 2.442349 39 H 6.451716 4.489805 4.497199 2.318146 3.865741 40 H 6.925035 2.571051 2.606560 5.835774 5.191500 41 H 8.343606 5.192482 2.594902 4.753175 5.460647 42 H 5.848564 3.374606 6.074824 4.870510 2.131697 43 H 2.448293 6.801331 11.091042 6.176847 6.673022 44 H 8.005500 6.333113 7.070917 4.614869 3.127565 45 H 4.438825 8.683313 12.657645 7.046663 7.962898 46 H 4.892590 7.415000 10.127133 3.951847 5.979565 47 H 6.782687 10.838719 14.515738 8.504367 9.630526 48 H 7.110079 9.876015 12.391707 6.205778 8.090203 6 7 8 9 10 6 N 0.000000 7 N 5.072813 0.000000 8 N 6.940232 2.254099 0.000000 9 N 7.604354 10.639900 12.636774 0.000000 10 C 3.217744 2.972541 4.483146 10.352311 0.000000 11 C 2.491190 4.450864 5.924991 10.035686 1.560337 12 C 3.555386 2.423311 3.604869 10.380184 1.545644 13 C 4.660360 3.414761 4.374842 11.797666 1.533370 14 C 3.017782 5.374523 7.003095 10.081433 2.547822 15 C 1.296631 4.883453 6.480953 8.863269 2.551358 16 C 5.511306 4.288397 4.629043 12.897884 2.575567 17 C 5.487196 3.711993 4.708102 12.192219 2.545282 18 C 1.375665 5.969222 7.734307 6.862216 4.425936 19 C 6.841578 5.211307 5.172812 14.195856 3.864704 20 C 6.822384 4.735162 5.242003 13.547019 3.840310 21 C 6.031518 2.196794 1.321494 12.226855 3.589335 22 C 2.312736 6.456865 7.925810 7.773997 4.803505 23 C 7.385290 5.374206 5.438698 14.469246 4.330207 24 C 2.450213 6.675045 8.575233 5.392867 5.530124 25 C 6.382061 1.323146 1.351902 11.680817 4.115543 26 C 3.739035 7.857674 9.650205 4.830780 6.820964 27 C 2.823190 6.465218 8.545205 4.833850 5.580635 28 C 4.872162 8.708602 10.569459 3.508803 7.915598 29 C 4.207667 7.471179 9.567431 3.511695 6.871271 30 C 5.065347 8.540695 10.536438 2.591367 7.943109 31 C 6.460390 9.668761 11.670287 1.162167 9.259466 32 H 3.327431 4.964962 6.078406 10.930334 2.143537 33 H 2.933266 2.723844 4.167111 9.396818 2.156988 34 H 4.027906 3.299636 3.917585 11.056621 2.192823 35 H 2.780316 5.274874 7.146440 9.288872 2.819905 36 H 4.054355 5.497433 6.953272 11.040914 2.762346 37 H 3.255319 6.380588 7.964581 10.132114 3.498196 38 H 3.765683 1.930768 4.058494 9.666382 1.931964 39 H 5.256043 3.571040 4.960647 11.487493 2.702495 40 H 7.574486 6.041667 5.717748 15.035871 4.728089 41 H 7.565543 5.319022 5.838991 13.959541 4.710706 42 H 6.380469 3.225883 2.149958 12.836796 3.995453 43 H 3.356148 7.313533 8.666730 7.746664 5.822779 44 H 7.088942 2.102278 2.147719 11.841877 4.951009 45 H 4.102512 8.277226 9.913745 5.632717 7.117901 46 H 2.438706 5.715722 7.875904 5.656007 4.791444 47 H 5.840026 9.661670 11.448260 3.487802 8.898014 48 H 4.837744 7.602675 9.758317 3.493153 7.195289 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074128 0.000000 15 C 1.504035 2.895964 3.866445 2.483987 0.000000 16 C 3.161113 3.095450 1.394543 3.839252 4.483238 17 C 3.559970 3.641993 1.396117 3.617949 4.908800 18 C 3.670325 4.422054 5.896728 4.272904 2.218035 19 C 4.437996 4.399613 2.449868 4.856642 5.819671 20 C 4.734100 4.806558 2.440365 4.676202 6.160445 21 C 4.890736 2.532265 3.596643 6.104867 5.421446 22 C 3.911260 4.560578 6.181609 4.754339 2.436683 23 C 5.066585 5.087675 2.796963 5.185876 6.520402 24 C 4.932974 5.536312 7.029432 5.321531 3.579921 25 C 5.633357 3.472238 4.210589 6.555706 6.139634 26 C 6.163796 6.680080 8.326395 6.593959 4.726975 27 C 5.207237 5.773481 7.034718 5.363761 4.112839 28 C 7.352837 7.802230 9.426208 7.666521 5.972774 29 C 6.568497 7.038877 8.302592 6.633425 5.497893 30 C 7.532609 7.964487 9.421635 7.689358 6.300910 31 C 8.906689 9.284972 10.719490 8.994724 7.711610 32 H 1.094934 2.821456 2.624952 2.153531 2.108754 33 H 2.799011 1.093227 3.462237 4.138173 2.571661 34 H 2.758719 1.090160 2.832793 4.230013 3.102877 35 H 2.161141 4.167661 3.546114 1.090867 2.735201 36 H 2.170873 4.236719 2.702656 1.093063 3.439531 37 H 2.163939 4.698978 4.014407 1.093096 2.718684 38 H 3.217230 2.403591 2.737853 3.769074 3.739954 39 H 3.742949 3.874247 2.127765 3.615113 4.931718 40 H 5.151448 5.082649 3.426008 5.639112 6.461146 41 H 5.616612 5.716587 3.426120 5.377863 7.018624 42 H 5.077128 2.872910 3.899630 6.379128 5.602052 43 H 4.946339 5.438183 7.182977 5.796193 3.496994 44 H 6.482403 4.455074 5.010482 7.271745 6.979130 45 H 6.352351 6.865286 8.598274 6.900666 4.858527 46 H 4.548558 5.164757 6.182665 4.602081 3.699440 47 H 8.294705 8.709966 10.413198 8.642018 6.871814 48 H 7.030917 7.466397 8.549207 6.963457 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630006 6.807178 0.000000 19 C 1.384363 2.782145 7.988792 0.000000 20 C 2.756790 1.390762 8.141355 2.423641 0.000000 21 C 3.714415 4.289732 6.801751 4.473738 4.969026 22 C 6.646064 7.284088 1.372708 7.997424 8.548292 23 C 2.368036 2.386078 8.637659 1.386769 1.385813 24 C 7.901092 7.784276 1.469617 9.252406 9.152957 25 C 4.857967 4.332344 7.233977 5.526178 5.056870 26 C 9.115672 9.143699 2.510216 10.480820 10.508667 27 C 8.093069 7.557329 2.478433 9.395457 8.929852 28 C 10.307753 10.134308 3.778591 11.665637 11.512531 29 C 9.412028 8.723533 3.757901 10.697283 10.085675 30 C 10.446920 9.952363 4.270877 11.770316 11.326912 31 C 11.791065 11.168580 5.700055 13.099984 12.533397 32 H 2.737666 3.837114 4.307424 3.962276 4.801894 33 H 4.133947 4.488784 3.596650 5.466076 5.744832 34 H 2.891821 4.132066 4.747550 4.171622 5.127133 35 H 4.570470 3.837335 4.077922 5.591388 4.993579 36 H 3.384771 2.985129 5.338999 4.164537 3.833078 37 H 4.554606 4.616769 4.296718 5.514041 5.563904 38 H 4.020754 2.915575 4.908680 5.078325 4.234398 39 H 3.349589 1.084259 6.596225 3.866306 2.150506 40 H 2.152655 3.865446 8.640544 1.083350 3.409542 41 H 3.840761 2.165719 8.911887 3.398744 1.084071 42 H 3.636430 4.776060 7.073108 4.322404 5.333923 43 H 7.563846 8.323448 2.218187 8.904282 9.574156 44 H 5.746576 4.884020 7.942171 6.309424 5.514149 45 H 9.242912 9.538829 2.743590 10.610032 10.877455 46 H 7.324395 6.592441 2.662021 8.582377 7.954139 47 H 11.242289 11.166725 4.655877 12.608757 12.543520 48 H 9.749153 8.803114 4.626057 10.979848 10.132388 21 22 23 24 25 21 C 0.000000 22 C 6.856614 0.000000 23 C 5.027904 8.836933 0.000000 24 C 7.787411 2.539047 9.789188 0.000000 25 C 2.085868 7.650960 5.590510 7.917895 0.000000 26 C 8.848109 3.031419 11.092075 1.401956 9.051545 27 C 7.923636 3.772245 9.741359 1.401714 7.697017 28 C 9.877339 4.413749 12.193214 2.423510 9.866040 29 C 9.055660 4.954798 10.973653 2.423491 8.635134 30 C 9.976541 5.219105 12.145578 2.801503 9.681270 31 C 11.199311 6.624801 13.414721 4.230702 10.752658 32 H 4.928899 4.214642 4.827463 5.685282 6.023750 33 H 3.209971 3.808731 6.128323 4.610678 3.867729 34 H 2.647308 4.569322 5.117023 6.005609 4.132810 35 H 6.379158 4.855180 5.742089 4.875789 6.502383 36 H 6.126879 5.779576 4.328569 6.383517 6.555508 37 H 6.988792 4.638184 5.938280 5.353287 7.576500 38 H 3.680183 5.649356 5.132897 5.589728 3.148863 39 H 4.686696 7.264702 3.374555 7.403908 4.290618 40 H 4.977114 8.498067 2.161358 9.968091 6.266636 41 H 5.762183 9.422127 2.143135 9.827699 5.533404 42 H 1.081279 6.921036 5.115345 8.175752 3.145668 43 H 7.592575 1.080552 9.807616 2.948251 8.455349 44 H 3.131122 8.473474 6.180145 8.485027 1.081269 45 H 9.019545 2.736431 11.338947 2.163181 9.450084 46 H 7.300092 4.031003 8.831035 2.144392 6.966526 47 H 10.741963 5.077025 13.186275 3.407542 10.790492 48 H 9.367818 5.896309 11.124336 3.407547 8.717608 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807103 6.131721 8.072742 7.510003 8.386003 33 H 5.703826 4.896861 6.796911 6.133194 6.987145 34 H 7.040966 6.451394 8.255435 7.757310 8.577440 35 H 6.207857 4.664892 7.145787 5.849087 6.997473 36 H 7.674458 6.347001 8.729948 7.584149 8.696135 37 H 6.505761 5.547742 7.602096 6.796655 7.734558 38 H 6.919736 5.225769 7.767028 6.298226 7.501590 39 H 8.792639 6.997605 9.675235 8.071270 9.359611 40 H 11.137691 10.219857 12.371587 11.549127 12.566168 41 H 11.208168 9.474957 12.139387 10.552935 11.846579 42 H 9.168365 8.474641 10.279035 9.663543 10.509778 43 H 2.925932 4.318183 4.261151 5.319273 5.301286 44 H 9.617398 8.113495 10.319580 8.928771 10.008069 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302528 3.269920 0.000000 34 H 9.937627 2.607888 1.781051 0.000000 35 H 8.238942 3.058901 4.231627 4.727257 0.000000 36 H 9.973947 2.502292 4.707790 4.531774 1.776984 37 H 9.043410 2.480503 4.849415 4.872998 1.774873 38 H 8.666325 4.031618 2.575996 3.457051 3.462726 39 H 10.507099 4.290945 4.522606 4.588538 3.514721 40 H 13.922611 4.492904 6.144048 4.650473 6.467531 41 H 12.990129 5.778977 6.599613 6.129396 5.550841 42 H 11.779475 4.885477 3.598460 2.547988 6.810826 43 H 6.636511 5.149127 4.649636 5.350330 5.912334 44 H 10.981525 6.956381 4.760065 5.184858 7.099866 45 H 4.581505 6.841119 5.911987 7.062821 6.674333 46 H 4.600254 5.557912 4.405732 5.942704 3.805782 47 H 2.671529 8.953386 7.688230 9.097365 8.165966 48 H 2.673887 8.037978 6.623074 8.282082 6.066570 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969683 4.804738 0.000000 39 H 3.118175 4.670080 2.432359 0.000000 40 H 4.977634 6.169033 6.054521 4.949560 0.000000 41 H 4.493115 6.262723 4.787555 2.503785 4.296846 42 H 6.390134 7.160926 4.508420 5.347936 4.604114 43 H 6.817054 5.601263 6.642717 8.325657 9.336510 44 H 7.238827 8.323601 3.674287 4.678565 7.084040 45 H 7.987600 6.718159 7.449229 9.299769 11.177818 46 H 5.511986 4.933217 4.312672 5.976708 9.459303 47 H 9.717383 8.516749 8.798568 10.733982 13.276865 48 H 7.828209 7.209792 6.383673 8.044730 11.889726 41 42 43 44 45 41 H 0.000000 42 H 6.216108 0.000000 43 H 10.467248 7.585160 0.000000 44 H 5.802062 4.162224 9.279733 0.000000 45 H 11.648118 9.216781 2.267009 10.098645 0.000000 46 H 8.453406 7.915369 4.784089 7.358561 4.293678 47 H 13.191748 11.096637 4.714173 11.250881 2.456485 48 H 10.495468 10.065982 6.340638 8.890960 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757735 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1738290535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3317. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1327 383. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1448 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000116 -0.000000960 -0.000000680 2 9 0.000000085 -0.000000862 -0.000000396 3 9 0.000000035 0.000000121 -0.000000244 4 8 -0.000000086 0.000000424 0.000000082 5 7 -0.000000353 -0.000000522 0.000000816 6 7 0.000000111 0.000000195 -0.000000439 7 7 -0.000000002 0.000000078 0.000001129 8 7 -0.000000116 -0.000000449 0.000001550 9 7 -0.000000036 0.000001129 0.000000245 10 6 0.000000063 -0.000000023 -0.000000047 11 6 0.000000079 -0.000000110 -0.000000510 12 6 0.000000062 -0.000000373 0.000000358 13 6 -0.000000038 -0.000000033 -0.000000140 14 6 0.000000147 0.000000206 -0.000000943 15 6 0.000000093 -0.000000426 -0.000000394 16 6 0.000000020 -0.000000456 -0.000000136 17 6 0.000000021 0.000000492 0.000000053 18 6 0.000000004 -0.000000325 -0.000000409 19 6 0.000000159 -0.000000376 -0.000000240 20 6 -0.000000046 0.000000509 -0.000000042 21 6 -0.000000033 -0.000000709 0.000001158 22 6 0.000000113 -0.000000747 -0.000000451 23 6 0.000000017 0.000000085 -0.000000265 24 6 0.000000051 0.000000075 -0.000000248 25 6 -0.000000433 -0.000000037 0.000001482 26 6 0.000000115 -0.000000193 -0.000000261 27 6 -0.000000015 0.000000593 -0.000000115 28 6 0.000000029 0.000000162 -0.000000224 29 6 0.000000080 0.000000816 0.000000134 30 6 0.000000054 0.000000629 -0.000000044 31 6 -0.000000321 0.000000834 0.000000285 32 1 0.000000102 -0.000000430 -0.000000711 33 1 -0.000000044 -0.000000486 0.000000498 34 1 -0.000000042 -0.000000875 0.000000169 35 1 0.000000103 0.000000636 -0.000000744 36 1 0.000000141 0.000000442 -0.000000954 37 1 0.000000164 0.000000210 -0.000001275 38 1 -0.000000080 0.000000445 0.000000560 39 1 -0.000000040 0.000000805 0.000000114 40 1 0.000000074 -0.000000733 -0.000000422 41 1 -0.000000045 0.000000885 -0.000000013 42 1 -0.000000114 -0.000001071 0.000000905 43 1 0.000000129 -0.000001048 -0.000000540 44 1 -0.000000261 0.000000269 0.000001775 45 1 0.000000067 -0.000000586 -0.000000423 46 1 -0.000000033 0.000000678 -0.000000036 47 1 0.000000003 -0.000000073 -0.000000188 48 1 -0.000000099 0.000001186 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001775 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000034 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= 4.82D-11 DEPred=-5.64D-12 R=-8.54D+00 Trust test=-8.54D+00 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.75954663D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390895D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 -0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 -0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 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-0.00000 0.01473 D103 0.00511 0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D112 -0.00704 -0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14036 0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 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 0.000007 0.000004 NO Predicted change in Energy=-4.184957D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726703 2.571941 2 9 0 -3.562989 -1.071736 1.753726 3 9 0 -7.004181 -1.083840 -1.411519 4 8 0 -0.860875 0.258443 -1.269396 5 7 0 -2.103457 2.031834 0.710595 6 7 0 1.541897 -1.033024 0.241347 7 7 0 -1.798971 2.729507 -0.403071 8 7 0 -3.482913 3.731111 0.711421 9 7 0 8.620917 0.986181 -1.665608 10 6 0 -1.547674 -0.221122 -0.144931 11 6 0 -0.889165 -1.576757 0.259137 12 6 0 -1.407286 0.798722 1.007989 13 6 0 -3.027264 -0.455955 -0.471874 14 6 0 -0.801477 -2.524461 -0.938163 15 6 0 0.471843 -1.400752 0.874604 16 6 0 -3.961824 -0.867186 0.477988 17 6 0 -3.505981 -0.269873 -1.770083 18 6 0 2.641015 -0.979570 1.066899 19 6 0 -5.299323 -1.084677 0.194694 20 6 0 -4.839754 -0.476106 -2.105844 21 6 0 -3.110438 2.639868 1.357020 22 6 0 2.392181 -1.322857 2.372489 23 6 0 -5.716750 -0.880305 -1.111872 24 6 0 3.933579 -0.568407 0.501217 25 6 0 -2.655872 3.736683 -0.357976 26 6 0 5.117457 -0.612713 1.250851 27 6 0 3.990430 -0.117245 -0.824688 28 6 0 6.322811 -0.213594 0.698909 29 6 0 5.191550 0.283488 -1.386929 30 6 0 6.367428 0.238919 -0.627066 31 6 0 7.609990 0.650987 -1.200522 32 1 0 -1.538707 -2.019639 1.021261 33 1 0 -0.345904 1.022478 1.144180 34 1 0 -1.815383 0.405587 1.939304 35 1 0 -0.137765 -2.106975 -1.696571 36 1 0 -1.789393 -2.680575 -1.379113 37 1 0 -0.406951 -3.493542 -0.621792 38 1 0 -1.036872 1.216814 -1.329797 39 1 0 -2.794833 0.038120 -2.528388 40 1 0 -5.988626 -1.401969 0.967891 41 1 0 -5.200503 -0.328857 -3.117470 42 1 0 -3.527715 2.261420 2.279961 43 1 0 3.074640 -1.355121 3.209628 44 1 0 -2.674834 4.499372 -1.124193 45 1 0 5.104028 -0.969957 2.275522 46 1 0 3.073667 -0.085961 -1.403045 47 1 0 7.234562 -0.252411 1.285437 48 1 0 5.227038 0.633170 -2.413325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732542 4.675546 0.000000 4 O 4.610884 4.267325 6.289843 0.000000 5 N 5.067329 3.584760 6.182870 2.934159 0.000000 6 N 2.560374 5.324345 8.704596 3.118260 4.785620 7 N 5.929258 4.713065 6.530911 2.781493 1.348967 8 N 7.147328 4.915298 6.331663 4.781019 2.188708 9 N 9.349954 12.820859 15.763668 9.517928 11.034126 10 C 3.857813 2.896538 5.667626 1.402176 2.473181 11 C 2.833109 3.104541 6.358260 2.388551 3.834090 12 C 3.665459 2.949880 6.381480 2.403528 1.446949 13 C 5.007365 2.370545 4.134372 2.416537 2.905296 14 C 3.915883 4.120998 6.385373 2.803176 5.017307 15 C 1.749067 4.142581 7.824176 3.020894 4.294382 16 C 5.218507 1.352190 3.587912 3.733133 3.451369 17 C 6.245472 3.614341 3.609503 2.743427 3.663152 18 C 2.536987 6.242587 9.959078 4.387959 5.630766 19 C 6.522256 2.333582 2.342320 4.862854 4.493590 20 C 7.387963 4.108671 2.352906 4.131669 4.659336 21 C 5.947327 3.760077 6.057395 4.198783 1.342230 22 C 1.712244 5.992493 10.132495 5.132855 5.850351 23 C 7.481952 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617129 11.115701 5.177406 6.576541 25 C 7.068704 5.329450 6.576867 4.018812 2.086508 26 C 4.705983 8.707107 12.419511 6.546068 7.708897 27 C 4.969022 8.038247 11.052608 4.886110 6.641619 28 C 6.079707 9.978882 13.521092 7.463403 8.720325 29 C 6.287104 9.399058 12.272165 6.053618 7.789316 30 C 6.764803 10.295590 13.459754 7.256813 8.761266 31 C 8.190137 11.684640 14.718292 8.480235 9.995507 32 H 2.772007 2.352178 6.055208 3.300943 4.102424 33 H 3.282713 3.886761 7.436452 2.583465 2.072628 34 H 3.387934 2.295876 6.353742 3.350894 2.058493 35 H 4.374437 4.970757 6.948074 2.510094 5.175725 36 H 4.787457 3.943182 5.453864 3.084155 5.164524 37 H 3.825925 4.633444 7.067798 3.834427 5.931539 38 H 5.200575 4.596394 6.395972 0.976267 2.442347 39 H 6.451721 4.489805 4.497199 2.318145 3.865735 40 H 6.925032 2.571052 2.606560 5.835774 5.191507 41 H 8.343609 5.192482 2.594902 4.753175 5.460644 42 H 5.848574 3.374625 6.074834 4.870512 2.131697 43 H 2.448293 6.801328 11.091042 6.176853 6.673029 44 H 8.005507 6.333126 7.070930 4.614868 3.127565 45 H 4.438825 8.683306 12.657644 7.046663 7.962888 46 H 4.892590 7.414996 10.127134 3.951847 5.979561 47 H 6.782687 10.838713 14.515738 8.504366 9.630515 48 H 7.110080 9.876011 12.391708 6.205777 8.090197 6 7 8 9 10 6 N 0.000000 7 N 5.072802 0.000000 8 N 6.940221 2.254099 0.000000 9 N 7.604353 10.639890 12.636756 0.000000 10 C 3.217740 2.972541 4.483150 10.352309 0.000000 11 C 2.491190 4.450863 5.924994 10.035684 1.560337 12 C 3.555379 2.423311 3.604869 10.380179 1.545644 13 C 4.660358 3.414763 4.374851 11.797665 1.533370 14 C 3.017786 5.374523 7.003100 10.081433 2.547822 15 C 1.296632 4.883451 6.480952 8.863269 2.551358 16 C 5.511302 4.288403 4.629058 12.897882 2.575567 17 C 5.487196 3.711992 4.708106 12.192220 2.545282 18 C 1.375665 5.969216 7.734299 6.862215 4.425935 19 C 6.841574 5.211314 5.172830 14.195854 3.864704 20 C 6.822385 4.735162 5.242011 13.547020 3.840310 21 C 6.031508 2.196793 1.321494 12.226842 3.589338 22 C 2.312736 6.456868 7.925810 7.773997 4.803507 23 C 7.385289 5.374211 5.438712 14.469246 4.330207 24 C 2.450213 6.675036 8.575220 5.392867 5.530122 25 C 6.382049 1.323146 1.351902 11.680801 4.115544 26 C 3.739035 7.857663 9.650189 4.830780 6.820962 27 C 2.823189 6.465209 8.545194 4.833850 5.580633 28 C 4.872162 8.708590 10.569440 3.508802 7.915596 29 C 4.207666 7.471169 9.567418 3.511694 6.871269 30 C 5.065346 8.540684 10.536422 2.591367 7.943107 31 C 6.460389 9.668750 11.670270 1.162168 9.259464 32 H 3.327431 4.964962 6.078409 10.930333 2.143536 33 H 2.933256 2.723846 4.167109 9.396814 2.156988 34 H 4.027901 3.299636 3.917584 11.056620 2.192822 35 H 2.780317 5.274876 7.146446 9.288869 2.819907 36 H 4.054357 5.497431 6.953277 11.040912 2.762344 37 H 3.255329 6.380588 7.964585 10.132120 3.498197 38 H 3.765677 1.930766 4.058494 9.666378 1.931964 39 H 5.256046 3.571034 4.960645 11.487496 2.702495 40 H 7.574482 6.041676 5.717770 15.035868 4.728089 41 H 7.565545 5.319021 5.838995 13.959545 4.710706 42 H 6.380460 3.225883 2.149958 12.836783 3.995457 43 H 3.356148 7.313539 8.666735 7.746664 5.822783 44 H 7.088930 2.102278 2.147719 11.841859 4.951010 45 H 4.102513 8.277215 9.913728 5.632716 7.117899 46 H 2.438704 5.715716 7.875897 5.656006 4.791442 47 H 5.840027 9.661657 11.448240 3.487801 8.898011 48 H 4.837742 7.602667 9.758305 3.493153 7.195287 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074130 0.000000 15 C 1.504035 2.895964 3.866445 2.483987 0.000000 16 C 3.161110 3.095451 1.394543 3.839250 4.483236 17 C 3.559972 3.641991 1.396117 3.617955 4.908802 18 C 3.670325 4.422051 5.896727 4.272905 2.218035 19 C 4.437993 4.399613 2.449868 4.856641 5.819668 20 C 4.734102 4.806556 2.440365 4.676207 6.160447 21 C 4.890739 2.532265 3.596650 6.104872 5.421446 22 C 3.911260 4.560582 6.181611 4.754337 2.436683 23 C 5.066585 5.087674 2.796963 5.185878 6.520402 24 C 4.932974 5.536307 7.029430 5.321533 3.579920 25 C 5.633358 3.472238 4.210595 6.555708 6.139632 26 C 6.163796 6.680075 8.326394 6.593962 4.726975 27 C 5.207236 5.773477 7.034717 5.363761 4.112838 28 C 7.352837 7.802225 9.426207 7.666523 5.972774 29 C 6.568496 7.038873 8.302591 6.633426 5.497893 30 C 7.532608 7.964482 9.421634 7.689359 6.300909 31 C 8.906688 9.284967 10.719489 8.994725 7.711610 32 H 1.094934 2.821455 2.624950 2.153531 2.108754 33 H 2.799009 1.093227 3.462237 4.138172 2.571657 34 H 2.758718 1.090160 2.832789 4.230012 3.102877 35 H 2.161141 4.167662 3.546119 1.090867 2.735199 36 H 2.170873 4.236717 2.702655 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718685 38 H 3.217230 2.403590 2.737854 3.769075 3.739954 39 H 3.742953 3.874244 2.127765 3.615122 4.931722 40 H 5.151445 5.082650 3.426008 5.639109 6.461143 41 H 5.616615 5.716585 3.426120 5.377870 7.018627 42 H 5.077132 2.872911 3.899637 6.379134 5.602052 43 H 4.946339 5.438190 7.182979 5.796189 3.496994 44 H 6.482404 4.455074 5.010488 7.271747 6.979128 45 H 6.352352 6.865280 8.598273 6.900669 4.858527 46 H 4.548556 5.164755 6.182665 4.602080 3.699439 47 H 8.294705 8.709960 10.413196 8.642021 6.871815 48 H 7.030915 7.466394 8.549206 6.963456 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630003 6.807180 0.000000 19 C 1.384363 2.782145 7.988790 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714429 4.289734 6.801744 4.473752 4.969029 22 C 6.646063 7.284091 1.372708 7.997422 8.548294 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901088 7.784277 1.469617 9.252403 9.152959 25 C 4.857978 4.332345 7.233970 5.526191 5.056874 26 C 9.115668 9.143700 2.510216 10.480816 10.508668 27 C 8.093067 7.557331 2.478433 9.395455 8.929854 28 C 10.307749 10.134309 3.778591 11.665634 11.512532 29 C 9.412025 8.723535 3.757901 10.697281 10.085677 30 C 10.446917 9.952365 4.270877 11.770313 11.326914 31 C 11.791061 11.168581 5.700055 13.099982 12.533399 32 H 2.737661 3.837114 4.307424 3.962272 4.801894 33 H 4.133947 4.488784 3.596645 5.466075 5.744832 34 H 2.891817 4.132060 4.747550 4.171617 5.127126 35 H 4.570472 3.837347 4.077920 5.591391 4.993590 36 H 3.384769 2.985133 5.338999 4.164537 3.833083 37 H 4.554600 4.616774 4.296723 5.514035 5.563908 38 H 4.020757 2.915576 4.908678 5.078328 4.234399 39 H 3.349589 1.084259 6.596229 3.866306 2.150506 40 H 2.152655 3.865446 8.640540 1.083350 3.409542 41 H 3.840761 2.165719 8.911890 3.398744 1.084071 42 H 3.636445 4.776062 7.073101 4.322418 5.333927 43 H 7.563845 8.323452 2.218187 8.904281 9.574159 44 H 5.746588 4.884022 7.942162 6.309438 5.514155 45 H 9.242908 9.538830 2.743591 10.610029 10.877456 46 H 7.324393 6.592443 2.662020 8.582375 7.954142 47 H 11.242285 11.166726 4.655877 12.608753 12.543521 48 H 9.749151 8.803116 4.626057 10.979847 10.132390 21 22 23 24 25 21 C 0.000000 22 C 6.856616 0.000000 23 C 5.027913 8.836933 0.000000 24 C 7.787400 2.539047 9.789187 0.000000 25 C 2.085868 7.650962 5.590520 7.917883 0.000000 26 C 8.848096 3.031419 11.092074 1.401956 9.051530 27 C 7.923626 3.772246 9.741360 1.401714 7.697007 28 C 9.877324 4.413749 12.193213 2.423510 9.866024 29 C 9.055649 4.954799 10.973654 2.423491 8.635121 30 C 9.976528 5.219106 12.145578 2.801503 9.681255 31 C 11.199297 6.624802 13.414720 4.230701 10.752643 32 H 4.928902 4.214642 4.827461 5.685282 6.023752 33 H 3.209969 3.808733 6.128323 4.610672 3.867730 34 H 2.647307 4.569328 5.117017 6.005607 4.132810 35 H 6.379163 4.855174 5.742096 4.875788 6.502387 36 H 6.126883 5.779574 4.328571 6.383518 6.555509 37 H 6.988795 4.638182 5.938279 5.353294 7.576502 38 H 3.680182 5.649359 5.132899 5.589724 3.148862 39 H 4.686693 7.264707 3.374555 7.403912 4.290614 40 H 4.977131 8.498063 2.161358 9.968087 6.266651 41 H 5.762184 9.422130 2.143135 9.827702 5.533405 42 H 1.081279 6.921038 5.115354 8.175742 3.145668 43 H 7.592580 1.080552 9.807617 2.948251 8.455354 44 H 3.131122 8.473475 6.180156 8.485014 1.081269 45 H 9.019530 2.736431 11.338946 2.163181 9.450069 46 H 7.300086 4.031004 8.831036 2.144392 6.966519 47 H 10.741947 5.077026 13.186274 3.407542 10.790475 48 H 9.367809 5.896310 11.124337 3.407547 8.717598 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807104 6.131720 8.072742 7.510002 8.386003 33 H 5.703818 4.896857 6.796904 6.133190 6.987139 34 H 7.040963 6.451393 8.255432 7.757309 8.577438 35 H 6.207856 4.664890 7.145786 5.849085 6.997471 36 H 7.674460 6.346999 8.729949 7.584147 8.696134 37 H 6.505770 5.547748 7.602105 6.796661 7.734565 38 H 6.919731 5.225765 7.767023 6.298223 7.501585 39 H 8.792642 6.997609 9.675238 8.071273 9.359614 40 H 11.137687 10.219854 12.371583 11.549125 12.566164 41 H 11.208171 9.474961 12.139390 10.552939 11.846583 42 H 9.168353 8.474633 10.279021 9.663533 10.509766 43 H 2.925932 4.318184 4.261151 5.319274 5.301287 44 H 9.617382 8.113483 10.319562 8.928757 10.008052 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302523 3.269917 0.000000 34 H 9.937625 2.607886 1.781051 0.000000 35 H 8.238940 3.058901 4.231627 4.727257 0.000000 36 H 9.973946 2.502294 4.707788 4.531773 1.776984 37 H 9.043417 2.480501 4.849414 4.872997 1.774873 38 H 8.666320 4.031617 2.575998 3.457049 3.462729 39 H 10.507101 4.290947 4.522606 4.588533 3.514735 40 H 13.922608 4.492899 6.144048 4.650469 6.467532 41 H 12.990132 5.778978 6.599613 6.129389 5.550854 42 H 11.779462 4.885482 3.598457 2.547988 6.810833 43 H 6.636512 5.149126 4.649642 5.350339 5.912327 44 H 10.981507 6.956382 4.760066 5.184858 7.099870 45 H 4.581505 6.841120 5.911978 7.062818 6.674333 46 H 4.600254 5.557910 4.405731 5.942704 3.805779 47 H 2.671529 8.953387 7.688222 9.097362 8.165965 48 H 2.673887 8.037977 6.623072 8.282081 6.066567 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969680 4.804739 0.000000 39 H 3.118180 4.670088 2.432358 0.000000 40 H 4.977632 6.169025 6.054524 4.949560 0.000000 41 H 4.493121 6.262729 4.787556 2.503785 4.296846 42 H 6.390141 7.160930 4.508420 5.347934 4.604132 43 H 6.817051 5.601258 6.642722 8.325662 9.336507 44 H 7.238828 8.323603 3.674286 4.678561 7.084057 45 H 7.987604 6.718169 7.449224 9.299772 11.177813 46 H 5.511982 4.933221 4.312670 5.976712 9.459301 47 H 9.717385 8.516758 8.798562 10.733985 13.276860 48 H 7.828205 7.209796 6.383670 8.044733 11.889724 41 42 43 44 45 41 H 0.000000 42 H 6.216110 0.000000 43 H 10.467252 7.585165 0.000000 44 H 5.802065 4.162224 9.279738 0.000000 45 H 11.648121 9.216767 2.267007 10.098629 0.000000 46 H 8.453411 7.915363 4.784090 7.358553 4.293678 47 H 13.191751 11.096622 4.714173 11.250861 2.456485 48 H 10.495472 10.065974 6.340640 8.890948 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757730 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1736534672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1327 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 4.02D-15 for 1448 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000159 -0.000000939 -0.000000647 2 9 0.000000076 -0.000000879 -0.000000296 3 9 0.000000012 0.000000122 -0.000000272 4 8 -0.000000093 0.000000427 0.000000162 5 7 -0.000000161 -0.000000284 0.000000853 6 7 0.000000082 -0.000000122 -0.000000399 7 7 -0.000000226 -0.000000062 0.000000998 8 7 -0.000000319 -0.000000612 0.000001488 9 7 -0.000000115 0.000001140 0.000000288 10 6 0.000000001 -0.000000072 -0.000000038 11 6 0.000000093 -0.000000129 -0.000000574 12 6 -0.000000055 -0.000000460 0.000000376 13 6 0.000000001 0.000000007 -0.000000067 14 6 0.000000143 0.000000336 -0.000000883 15 6 0.000000046 -0.000000298 -0.000000488 16 6 0.000000074 -0.000000402 -0.000000266 17 6 0.000000013 0.000000457 0.000000029 18 6 0.000000104 -0.000000186 -0.000000340 19 6 0.000000037 -0.000000386 -0.000000311 20 6 -0.000000022 0.000000509 -0.000000083 21 6 -0.000000088 -0.000000681 0.000001161 22 6 0.000000110 -0.000000795 -0.000000522 23 6 0.000000054 0.000000090 -0.000000156 24 6 0.000000034 0.000000011 -0.000000256 25 6 -0.000000055 0.000000062 0.000001591 26 6 -0.000000009 -0.000000193 -0.000000273 27 6 -0.000000039 0.000000518 -0.000000018 28 6 0.000000020 0.000000069 -0.000000101 29 6 -0.000000115 0.000000833 0.000000015 30 6 -0.000000072 0.000000599 0.000000065 31 6 0.000000119 0.000000939 0.000000077 32 1 0.000000139 -0.000000502 -0.000000699 33 1 -0.000000040 -0.000000436 0.000000447 34 1 0.000000003 -0.000000856 0.000000224 35 1 0.000000085 0.000000629 -0.000000756 36 1 0.000000114 0.000000417 -0.000000967 37 1 0.000000188 0.000000210 -0.000001289 38 1 -0.000000064 0.000000475 0.000000485 39 1 -0.000000056 0.000000786 0.000000084 40 1 0.000000095 -0.000000717 -0.000000405 41 1 -0.000000035 0.000000881 -0.000000001 42 1 -0.000000103 -0.000001082 0.000000948 43 1 0.000000121 -0.000001023 -0.000000525 44 1 -0.000000296 0.000000268 0.000001784 45 1 0.000000085 -0.000000569 -0.000000416 46 1 -0.000000025 0.000000725 -0.000000042 47 1 0.000000051 -0.000000064 -0.000000167 48 1 -0.000000073 0.000001240 0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001784 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000024 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= -3.00D-11 DEPred=-4.18D-12 R= 7.17D+00 Trust test= 7.17D+00 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-9.22153006D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390890D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 -0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94473 -0.00000 0.00000 0.00000 0.00000 1.94473 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 -0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93100 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 -0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 -0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 -0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92268 0.00000 0.00000 -0.00000 -0.00000 1.92268 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 -0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 A61 2.08619 -0.00000 0.00000 -0.00000 -0.00000 2.08619 A62 2.12735 -0.00000 0.00000 -0.00000 -0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 -0.00000 0.00000 0.00000 0.00000 2.12249 A68 2.15643 -0.00000 0.00000 -0.00000 -0.00000 2.15643 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 -0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07087 -0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 -0.00000 0.00000 -0.00000 -0.00000 2.10384 A75 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D3 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D4 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D5 -2.79238 0.00000 0.00000 -0.00000 -0.00000 -2.79238 D6 -0.71241 0.00000 0.00000 -0.00000 -0.00000 -0.71241 D7 1.41114 -0.00000 0.00000 -0.00000 -0.00000 1.41114 D8 3.10117 0.00000 0.00000 0.00000 0.00000 3.10118 D9 0.00207 0.00000 0.00000 0.00000 0.00000 0.00208 D10 -0.99656 0.00000 0.00000 0.00000 0.00000 -0.99656 D11 1.08634 0.00000 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D121 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.588877D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726700 2.571943 2 9 0 -3.562991 -1.071730 1.753727 3 9 0 -7.004180 -1.083838 -1.411521 4 8 0 -0.860874 0.258442 -1.269395 5 7 0 -2.103457 2.031833 0.710594 6 7 0 1.541898 -1.033028 0.241347 7 7 0 -1.798972 2.729506 -0.403072 8 7 0 -3.482914 3.731110 0.711420 9 7 0 8.620916 0.986186 -1.665608 10 6 0 -1.547674 -0.221122 -0.144930 11 6 0 -0.889165 -1.576757 0.259139 12 6 0 -1.407285 0.798723 1.007989 13 6 0 -3.027264 -0.455955 -0.471874 14 6 0 -0.801478 -2.524462 -0.938161 15 6 0 0.471843 -1.400753 0.874605 16 6 0 -3.961825 -0.867183 0.477989 17 6 0 -3.505979 -0.269876 -1.770084 18 6 0 2.641016 -0.979571 1.066899 19 6 0 -5.299324 -1.084673 0.194694 20 6 0 -4.839752 -0.476109 -2.105845 21 6 0 -3.110438 2.639867 1.357020 22 6 0 2.392181 -1.322854 2.372490 23 6 0 -5.716749 -0.880304 -1.111873 24 6 0 3.933579 -0.568408 0.501216 25 6 0 -2.655872 3.736682 -0.357977 26 6 0 5.117458 -0.612721 1.250848 27 6 0 3.990429 -0.117239 -0.824686 28 6 0 6.322812 -0.213602 0.698906 29 6 0 5.191548 0.283496 -1.386927 30 6 0 6.367428 0.238920 -0.627067 31 6 0 7.609990 0.650990 -1.200522 32 1 0 -1.538707 -2.019639 1.021263 33 1 0 -0.345904 1.022478 1.144180 34 1 0 -1.815382 0.405587 1.939305 35 1 0 -0.137766 -2.106978 -1.696569 36 1 0 -1.789394 -2.680576 -1.379111 37 1 0 -0.406952 -3.493543 -0.621790 38 1 0 -1.036872 1.216812 -1.329798 39 1 0 -2.794830 0.038114 -2.528389 40 1 0 -5.988628 -1.401962 0.967891 41 1 0 -5.200500 -0.328863 -3.117472 42 1 0 -3.527715 2.261419 2.279961 43 1 0 3.074640 -1.355114 3.209629 44 1 0 -2.674835 4.499371 -1.124194 45 1 0 5.104031 -0.969972 2.275516 46 1 0 3.073665 -0.085949 -1.403041 47 1 0 7.234564 -0.252424 1.285432 48 1 0 5.227034 0.633185 -2.413321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429025 0.000000 3 F 8.732543 4.675545 0.000000 4 O 4.610882 4.267325 6.289843 0.000000 5 N 5.067328 3.584756 6.182869 2.934159 0.000000 6 N 2.560373 5.324348 8.704597 3.118261 4.785623 7 N 5.929257 4.713061 6.530908 2.781493 1.348967 8 N 7.147326 4.915291 6.331659 4.781019 2.188708 9 N 9.349954 12.820860 15.763666 9.517927 11.034124 10 C 3.857813 2.896539 5.667626 1.402176 2.473181 11 C 2.833110 3.104544 6.358261 2.388551 3.834090 12 C 3.665458 2.949879 6.381480 2.403528 1.446949 13 C 5.007365 2.370545 4.134372 2.416537 2.905295 14 C 3.915885 4.121001 6.385372 2.803176 5.017307 15 C 1.749067 4.142584 7.824176 3.020894 4.294382 16 C 5.218509 1.352190 3.587912 3.733132 3.451366 17 C 6.245471 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242590 9.959078 4.387959 5.630767 19 C 6.522258 2.333582 2.342320 4.862854 4.493587 20 C 7.387963 4.108671 2.352906 4.131668 4.659336 21 C 5.947325 3.760072 6.057394 4.198784 1.342230 22 C 1.712244 5.992496 10.132496 5.132854 5.850350 23 C 7.481952 3.589845 1.337420 4.990098 4.985761 24 C 3.978311 7.617131 11.115701 5.177405 6.576542 25 C 7.068702 5.329445 6.576865 4.018813 2.086508 26 C 4.705983 8.707111 12.419512 6.546068 7.708902 27 C 4.969022 8.038247 11.052606 4.886107 6.641615 28 C 6.079707 9.978885 13.521092 7.463403 8.720328 29 C 6.287104 9.399059 12.272163 6.053615 7.789312 30 C 6.764803 10.295592 13.459753 7.256812 8.761265 31 C 8.190138 11.684642 14.718291 8.480234 9.995506 32 H 2.772008 2.352182 6.055209 3.300943 4.102424 33 H 3.282712 3.886761 7.436452 2.583465 2.072628 34 H 3.387932 2.295876 6.353743 3.350895 2.058493 35 H 4.374438 4.970760 6.948072 2.510094 5.175726 36 H 4.787458 3.943185 5.453863 3.084155 5.164524 37 H 3.825927 4.633448 7.067798 3.834427 5.931539 38 H 5.200574 4.596394 6.395971 0.976267 2.442348 39 H 6.451719 4.489805 4.497199 2.318145 3.865738 40 H 6.925035 2.571051 2.606560 5.835774 5.191503 41 H 8.343608 5.192482 2.594902 4.753175 5.460646 42 H 5.848571 3.374619 6.074833 4.870512 2.131697 43 H 2.448293 6.801331 11.091042 6.176851 6.673026 44 H 8.005506 6.333121 7.070927 4.614869 3.127565 45 H 4.438825 8.683310 12.657645 7.046665 7.962895 46 H 4.892590 7.414995 10.127132 3.951842 5.979552 47 H 6.782687 10.838716 14.515738 8.504366 9.630520 48 H 7.110079 9.876010 12.391706 6.205773 8.090190 6 7 8 9 10 6 N 0.000000 7 N 5.072805 0.000000 8 N 6.940224 2.254099 0.000000 9 N 7.604354 10.639888 12.636755 0.000000 10 C 3.217741 2.972540 4.483149 10.352308 0.000000 11 C 2.491190 4.450863 5.924993 10.035685 1.560337 12 C 3.555381 2.423311 3.604869 10.380177 1.545644 13 C 4.660358 3.414761 4.374849 11.797664 1.533370 14 C 3.017785 5.374523 7.003099 10.081435 2.547822 15 C 1.296632 4.883451 6.480953 8.863269 2.551359 16 C 5.511304 4.288400 4.629053 12.897881 2.575567 17 C 5.487196 3.711992 4.708107 12.192218 2.545281 18 C 1.375665 5.969218 7.734300 6.862216 4.425935 19 C 6.841576 5.211310 5.172824 14.195853 3.864704 20 C 6.822384 4.735161 5.242011 13.547018 3.840310 21 C 6.031510 2.196794 1.321494 12.226840 3.589338 22 C 2.312736 6.456867 7.925809 7.773997 4.803507 23 C 7.385289 5.374208 5.438709 14.469245 4.330207 24 C 2.450213 6.675037 8.575221 5.392867 5.530122 25 C 6.382053 1.323146 1.351902 11.680799 4.115544 26 C 3.739035 7.857668 9.650195 4.830780 6.820963 27 C 2.823190 6.465205 8.545189 4.833850 5.580631 28 C 4.872161 8.708594 10.569445 3.508803 7.915596 29 C 4.207666 7.471165 9.567413 3.511695 6.871267 30 C 5.065346 8.540684 10.536421 2.591367 7.943106 31 C 6.460390 9.668749 11.670269 1.162168 9.259463 32 H 3.327431 4.964962 6.078408 10.930334 2.143536 33 H 2.933259 2.723846 4.167109 9.396812 2.156988 34 H 4.027903 3.299636 3.917584 11.056618 2.192822 35 H 2.780316 5.274876 7.146446 9.288871 2.819907 36 H 4.054356 5.497430 6.953276 11.040914 2.762344 37 H 3.255327 6.380587 7.964584 10.132124 3.498196 38 H 3.765678 1.930767 4.058495 9.666376 1.931964 39 H 5.256044 3.571036 4.960649 11.487493 2.702495 40 H 7.574484 6.041671 5.717762 15.035869 4.728089 41 H 7.565544 5.319021 5.838997 13.959542 4.710706 42 H 6.380462 3.225883 2.149958 12.836781 3.995456 43 H 3.356148 7.313537 8.666731 7.746664 5.822782 44 H 7.088933 2.102278 2.147719 11.841857 4.951010 45 H 4.102512 8.277223 9.913737 5.632717 7.117901 46 H 2.438705 5.715707 7.875888 5.656007 4.791439 47 H 5.840026 9.661663 11.448248 3.487802 8.898013 48 H 4.837743 7.602659 9.758296 3.493153 7.195284 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074129 0.000000 15 C 1.504035 2.895964 3.866445 2.483987 0.000000 16 C 3.161112 3.095450 1.394543 3.839251 4.483237 17 C 3.559971 3.641991 1.396117 3.617952 4.908801 18 C 3.670325 4.422052 5.896727 4.272905 2.218035 19 C 4.437995 4.399613 2.449868 4.856642 5.819670 20 C 4.734101 4.806556 2.440365 4.676205 6.160446 21 C 4.890738 2.532265 3.596649 6.104871 5.421446 22 C 3.911260 4.560581 6.181610 4.754338 2.436683 23 C 5.066586 5.087674 2.796963 5.185878 6.520402 24 C 4.932974 5.536308 7.029430 5.321533 3.579920 25 C 5.633358 3.472238 4.210594 6.555709 6.139633 26 C 6.163796 6.680077 8.326395 6.593961 4.726975 27 C 5.207236 5.773474 7.034715 5.363764 4.112838 28 C 7.352837 7.802227 9.426207 7.666522 5.972774 29 C 6.568497 7.038869 8.302589 6.633429 5.497893 30 C 7.532608 7.964481 9.421633 7.689361 6.300909 31 C 8.906689 9.284966 10.719488 8.994727 7.711610 32 H 1.094934 2.821455 2.624951 2.153531 2.108754 33 H 2.799010 1.093227 3.462237 4.138173 2.571659 34 H 2.758718 1.090160 2.832789 4.230012 3.102878 35 H 2.161141 4.167662 3.546118 1.090867 2.735199 36 H 2.170873 4.236717 2.702655 1.093063 3.439531 37 H 2.163939 4.698977 4.014405 1.093096 2.718685 38 H 3.217230 2.403591 2.737854 3.769075 3.739954 39 H 3.742951 3.874245 2.127765 3.615117 4.931720 40 H 5.151447 5.082649 3.426008 5.639111 6.461145 41 H 5.616614 5.716586 3.426120 5.377867 7.018626 42 H 5.077131 2.872910 3.899637 6.379133 5.602053 43 H 4.946339 5.438188 7.182978 5.796190 3.496994 44 H 6.482404 4.455074 5.010487 7.271747 6.979129 45 H 6.352351 6.865285 8.598274 6.900666 4.858527 46 H 4.548557 5.164748 6.182662 4.602085 3.699440 47 H 8.294705 8.709963 10.413197 8.642019 6.871814 48 H 7.030916 7.466389 8.549204 6.963461 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630004 6.807179 0.000000 19 C 1.384363 2.782145 7.988791 0.000000 20 C 2.756790 1.390762 8.141355 2.423641 0.000000 21 C 3.714425 4.289736 6.801745 4.473748 4.969031 22 C 6.646064 7.284090 1.372708 7.997423 8.548293 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901089 7.784276 1.469617 9.252404 9.152957 25 C 4.857975 4.332347 7.233971 5.526187 5.056875 26 C 9.115670 9.143699 2.510216 10.480818 10.508667 27 C 8.093066 7.557328 2.478433 9.395455 8.929852 28 C 10.307751 10.134308 3.778591 11.665635 11.512531 29 C 9.412024 8.723531 3.757901 10.697280 10.085674 30 C 10.446917 9.952362 4.270877 11.770314 11.326912 31 C 11.791062 11.168578 5.700055 13.099982 12.533396 32 H 2.737663 3.837114 4.307424 3.962274 4.801894 33 H 4.133947 4.488784 3.596646 5.466075 5.744832 34 H 2.891817 4.132061 4.747550 4.171618 5.127128 35 H 4.570473 3.837343 4.077920 5.591392 4.993587 36 H 3.384770 2.985130 5.338999 4.164538 3.833080 37 H 4.554602 4.616771 4.296724 5.514036 5.563905 38 H 4.020756 2.915576 4.908678 5.078327 4.234399 39 H 3.349589 1.084259 6.596226 3.866306 2.150506 40 H 2.152655 3.865446 8.640542 1.083350 3.409542 41 H 3.840761 2.165719 8.911889 3.398744 1.084071 42 H 3.636441 4.776064 7.073102 4.322415 5.333929 43 H 7.563846 8.323450 2.218187 8.904282 9.574158 44 H 5.746584 4.884024 7.942164 6.309434 5.514155 45 H 9.242911 9.538830 2.743590 10.610031 10.877455 46 H 7.324391 6.592439 2.662020 8.582374 7.954139 47 H 11.242287 11.166725 4.655877 12.608755 12.543521 48 H 9.749149 8.803112 4.626057 10.979845 10.132387 21 22 23 24 25 21 C 0.000000 22 C 6.856615 0.000000 23 C 5.027912 8.836934 0.000000 24 C 7.787401 2.539047 9.789187 0.000000 25 C 2.085868 7.650961 5.590518 7.917884 0.000000 26 C 8.848101 3.031419 11.092074 1.401956 9.051535 27 C 7.923622 3.772246 9.741358 1.401714 7.697002 28 C 9.877328 4.413749 12.193213 2.423510 9.866028 29 C 9.055645 4.954798 10.973652 2.423491 8.635116 30 C 9.976527 5.219106 12.145577 2.801503 9.681255 31 C 11.199296 6.624802 13.414719 4.230702 10.752641 32 H 4.928901 4.214642 4.827462 5.685282 6.023752 33 H 3.209969 3.808732 6.128323 4.610672 3.867729 34 H 2.647307 4.569327 5.117018 6.005607 4.132810 35 H 6.379163 4.855175 5.742095 4.875788 6.502388 36 H 6.126882 5.779575 4.328570 6.383518 6.555509 37 H 6.988794 4.638184 5.938278 5.353295 7.576502 38 H 3.680184 5.649358 5.132898 5.589723 3.148863 39 H 4.686697 7.264705 3.374555 7.403909 4.290618 40 H 4.977126 8.498066 2.161358 9.968089 6.266646 41 H 5.762186 9.422129 2.143135 9.827700 5.533407 42 H 1.081279 6.921036 5.115353 8.175742 3.145668 43 H 7.592577 1.080552 9.807617 2.948251 8.455351 44 H 3.131122 8.473474 6.180153 8.485015 1.081269 45 H 9.019539 2.736431 11.338947 2.163181 9.450078 46 H 7.300078 4.031003 8.831034 2.144392 6.966509 47 H 10.741953 5.077026 13.186275 3.407542 10.790481 48 H 9.367801 5.896309 11.124334 3.407547 8.717588 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131720 8.072742 7.510003 8.386003 33 H 5.703822 4.896853 6.796906 6.133186 6.987138 34 H 7.040965 6.451390 8.255433 7.757305 8.577436 35 H 6.207854 4.664894 7.145785 5.849088 6.997472 36 H 7.674458 6.347002 8.729948 7.584150 8.696135 37 H 6.505768 5.547752 7.602103 6.796666 7.734567 38 H 6.919733 5.225761 7.767024 6.298218 7.501584 39 H 8.792640 6.997605 9.675236 8.071269 9.359611 40 H 11.137689 10.219854 12.371585 11.549124 12.566165 41 H 11.208169 9.474958 12.139388 10.552935 11.846580 42 H 9.168357 8.474628 10.279024 9.663529 10.509765 43 H 2.925932 4.318183 4.261151 5.319273 5.301286 44 H 9.617387 8.113478 10.319566 8.928752 10.008052 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302522 3.269918 0.000000 34 H 9.937623 2.607886 1.781051 0.000000 35 H 8.238942 3.058901 4.231628 4.727257 0.000000 36 H 9.973948 2.502294 4.707788 4.531772 1.776984 37 H 9.043420 2.480501 4.849415 4.872997 1.774873 38 H 8.666318 4.031618 2.575998 3.457050 3.462729 39 H 10.507098 4.290946 4.522607 4.588534 3.514730 40 H 13.922609 4.492902 6.144048 4.650469 6.467533 41 H 12.990129 5.778977 6.599614 6.129391 5.550850 42 H 11.779461 4.885481 3.598457 2.547988 6.810832 43 H 6.636512 5.149127 4.649639 5.350337 5.912329 44 H 10.981506 6.956382 4.760065 5.184858 7.099871 45 H 4.581505 6.841119 5.911985 7.062823 6.674329 46 H 4.600254 5.557911 4.405723 5.942698 3.805785 47 H 2.671529 8.953386 7.688226 9.097365 8.165963 48 H 2.673887 8.037978 6.623066 8.282075 6.066573 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969680 4.804740 0.000000 39 H 3.118175 4.670083 2.432359 0.000000 40 H 4.977634 6.169028 6.054523 4.949560 0.000000 41 H 4.493117 6.262726 4.787556 2.503785 4.296846 42 H 6.390139 7.160929 4.508421 5.347938 4.604127 43 H 6.817052 5.601262 6.642720 8.325660 9.336509 44 H 7.238828 8.323603 3.674287 4.678566 7.084051 45 H 7.987600 6.718163 7.449228 9.299771 11.177816 46 H 5.511987 4.933229 4.312663 5.976707 9.459300 47 H 9.717383 8.516756 8.798564 10.733983 13.276863 48 H 7.828210 7.209804 6.383664 8.044728 11.889722 41 42 43 44 45 41 H 0.000000 42 H 6.216113 0.000000 43 H 10.467251 7.585162 0.000000 44 H 5.802067 4.162224 9.279735 0.000000 45 H 11.648120 9.216775 2.267009 10.098638 0.000000 46 H 8.453407 7.915355 4.784089 7.358543 4.293677 47 H 13.191749 11.096628 4.714174 11.250869 2.456485 48 H 10.495468 10.065966 6.340639 8.890938 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757731 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1737248966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3156. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3495 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3156. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2247 2047. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000129 -0.000000914 -0.000000613 2 9 0.000000100 -0.000000881 -0.000000343 3 9 0.000000039 0.000000128 -0.000000253 4 8 -0.000000014 0.000000439 0.000000143 5 7 -0.000000082 -0.000000491 0.000000791 6 7 0.000000060 0.000000114 -0.000000351 7 7 -0.000000095 0.000000141 0.000001255 8 7 -0.000000088 -0.000000298 0.000001585 9 7 -0.000000119 0.000001117 0.000000285 10 6 0.000000031 -0.000000019 -0.000000024 11 6 0.000000098 -0.000000160 -0.000000551 12 6 -0.000000031 -0.000000459 0.000000364 13 6 0.000000011 -0.000000013 -0.000000054 14 6 0.000000123 0.000000302 -0.000000917 15 6 0.000000114 -0.000000359 -0.000000516 16 6 0.000000062 -0.000000434 -0.000000179 17 6 -0.000000045 0.000000478 -0.000000039 18 6 0.000000075 -0.000000288 -0.000000390 19 6 0.000000064 -0.000000392 -0.000000288 20 6 -0.000000016 0.000000524 -0.000000064 21 6 -0.000000163 -0.000000750 0.000001026 22 6 0.000000134 -0.000000771 -0.000000551 23 6 0.000000012 0.000000079 -0.000000233 24 6 0.000000018 0.000000048 -0.000000216 25 6 -0.000000425 -0.000000149 0.000001371 26 6 -0.000000072 -0.000000195 -0.000000293 27 6 -0.000000078 0.000000498 0.000000031 28 6 -0.000000011 0.000000029 0.000000133 29 6 -0.000000289 0.000000815 -0.000000082 30 6 -0.000000147 0.000000568 0.000000087 31 6 0.000000348 0.000001036 -0.000000024 32 1 0.000000109 -0.000000476 -0.000000702 33 1 -0.000000066 -0.000000480 0.000000429 34 1 0.000000005 -0.000000865 0.000000221 35 1 0.000000094 0.000000635 -0.000000764 36 1 0.000000134 0.000000417 -0.000000956 37 1 0.000000188 0.000000203 -0.000001281 38 1 -0.000000104 0.000000414 0.000000552 39 1 -0.000000050 0.000000805 0.000000103 40 1 0.000000087 -0.000000729 -0.000000397 41 1 -0.000000036 0.000000885 0.000000001 42 1 -0.000000107 -0.000001088 0.000000975 43 1 0.000000113 -0.000001060 -0.000000540 44 1 -0.000000279 0.000000275 0.000001805 45 1 0.000000106 -0.000000555 -0.000000434 46 1 0.000000001 0.000000695 -0.000000060 47 1 0.000000101 -0.000000048 -0.000000171 48 1 -0.000000038 0.000001230 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001805 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000438 RMS 0.000000046 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 2.41D-11 DEPred=-1.59D-12 R=-1.52D+01 Trust test=-1.52D+01 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-2.59131980D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390890D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 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2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -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=-6.689141D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740238 -1.726709 2.571937 2 9 0 -3.562986 -1.071741 1.753726 3 9 0 -7.004184 -1.083834 -1.411513 4 8 0 -0.860876 0.258443 -1.269399 5 7 0 -2.103454 2.031832 0.710595 6 7 0 1.541897 -1.033026 0.241345 7 7 0 -1.798968 2.729506 -0.403070 8 7 0 -3.482906 3.731113 0.711427 9 7 0 8.620918 0.986185 -1.665604 10 6 0 -1.547675 -0.221123 -0.144933 11 6 0 -0.889166 -1.576759 0.259132 12 6 0 -1.407284 0.798720 1.007987 13 6 0 -3.027266 -0.455955 -0.471874 14 6 0 -0.801477 -2.524460 -0.938171 15 6 0 0.471842 -1.400756 0.874600 16 6 0 -3.961823 -0.867187 0.477989 17 6 0 -3.505984 -0.269869 -1.770082 18 6 0 2.641014 -0.979572 1.066898 19 6 0 -5.299323 -1.084677 0.194697 20 6 0 -4.839758 -0.476101 -2.105840 21 6 0 -3.110431 2.639868 1.357024 22 6 0 2.392179 -1.322862 2.372486 23 6 0 -5.716753 -0.880301 -1.111868 24 6 0 3.933578 -0.568407 0.501217 25 6 0 -2.655867 3.736683 -0.357973 26 6 0 5.117451 -0.612693 1.250859 27 6 0 3.990433 -0.117263 -0.824694 28 6 0 6.322806 -0.213574 0.698918 29 6 0 5.191553 0.283471 -1.386934 30 6 0 6.367428 0.238920 -0.627064 31 6 0 7.609991 0.650990 -1.200519 32 1 0 -1.538708 -2.019643 1.021254 33 1 0 -0.345901 1.022473 1.144177 34 1 0 -1.815380 0.405583 1.939303 35 1 0 -0.137764 -2.106973 -1.696577 36 1 0 -1.789393 -2.680573 -1.379122 37 1 0 -0.406952 -3.493542 -0.621802 38 1 0 -1.036873 1.216814 -1.329798 39 1 0 -2.794838 0.038124 -2.528388 40 1 0 -5.988625 -1.401970 0.967895 41 1 0 -5.200510 -0.328850 -3.117465 42 1 0 -3.527706 2.261419 2.279966 43 1 0 3.074637 -1.355128 3.209626 44 1 0 -2.674830 4.499373 -1.124189 45 1 0 5.104019 -0.969921 2.275535 46 1 0 3.073673 -0.085993 -1.403056 47 1 0 7.234554 -0.252375 1.285452 48 1 0 5.227044 0.633139 -2.413335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429017 0.000000 3 F 8.732539 4.675546 0.000000 4 O 4.610884 4.267325 6.289844 0.000000 5 N 5.067327 3.584762 6.182870 2.934158 0.000000 6 N 2.560374 5.324342 8.704598 3.118262 4.785617 7 N 5.929257 4.713067 6.530910 2.781492 1.348967 8 N 7.147325 4.915302 6.331666 4.781019 2.188708 9 N 9.349955 12.820857 15.763672 9.517931 11.034122 10 C 3.857813 2.896538 5.667626 1.402176 2.473182 11 C 2.833109 3.104540 6.358261 2.388550 3.834090 12 C 3.665457 2.949881 6.381480 2.403528 1.446949 13 C 5.007363 2.370545 4.134372 2.416537 2.905296 14 C 3.915884 4.120999 6.385376 2.803175 5.017307 15 C 1.749067 4.142578 7.824175 3.020895 4.294381 16 C 5.218504 1.352190 3.587912 3.733133 3.451370 17 C 6.245471 3.614341 3.609503 2.743427 3.663152 18 C 2.536987 6.242583 9.959078 4.387961 5.630762 19 C 6.522252 2.333582 2.342320 4.862855 4.493591 20 C 7.387962 4.108671 2.352906 4.131669 4.659335 21 C 5.947324 3.760082 6.057397 4.198783 1.342230 22 C 1.712244 5.992488 10.132493 5.132857 5.850347 23 C 7.481949 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617125 11.115702 5.177408 6.576536 25 C 7.068702 5.329453 6.576868 4.018811 2.086508 26 C 4.705983 8.707100 12.419511 6.546066 7.708882 27 C 4.969022 8.038247 11.052612 4.886115 6.641625 28 C 6.079707 9.978875 13.521092 7.463401 8.720312 29 C 6.287105 9.399058 12.272169 6.053622 7.789321 30 C 6.764804 10.295587 13.459757 7.256815 8.761261 31 C 8.190139 11.684638 14.718296 8.480238 9.995503 32 H 2.772007 2.352176 6.055206 3.300942 4.102426 33 H 3.282712 3.886761 7.436452 2.583465 2.072628 34 H 3.387931 2.295877 6.353741 3.350894 2.058493 35 H 4.374438 4.970758 6.948078 2.510093 5.175724 36 H 4.787458 3.943185 5.453868 3.084152 5.164525 37 H 3.825927 4.633444 7.067801 3.834425 5.931539 38 H 5.200576 4.596395 6.395972 0.976267 2.442346 39 H 6.451722 4.489805 4.497199 2.318146 3.865734 40 H 6.925028 2.571052 2.606560 5.835774 5.191508 41 H 8.343608 5.192482 2.594902 4.753176 5.460643 42 H 5.848570 3.374630 6.074836 4.870512 2.131697 43 H 2.448292 6.801322 11.091039 6.176855 6.673025 44 H 8.005506 6.333129 7.070931 4.614867 3.127565 45 H 4.438825 8.683296 12.657642 7.046660 7.962865 46 H 4.892590 7.414999 10.127140 3.951858 5.979577 47 H 6.782687 10.838704 14.515737 8.504363 9.630496 48 H 7.110080 9.876013 12.391715 6.205785 8.090209 6 7 8 9 10 6 N 0.000000 7 N 5.072800 0.000000 8 N 6.940219 2.254099 0.000000 9 N 7.604354 10.639887 12.636750 0.000000 10 C 3.217740 2.972540 4.483151 10.352309 0.000000 11 C 2.491190 4.450862 5.924995 10.035685 1.560337 12 C 3.555376 2.423311 3.604869 10.380176 1.545644 13 C 4.660358 3.414763 4.374853 11.797666 1.533370 14 C 3.017786 5.374522 7.003101 10.081434 2.547822 15 C 1.296632 4.883450 6.480951 8.863270 2.551358 16 C 5.511301 4.288404 4.629062 12.897882 2.575567 17 C 5.487199 3.711991 4.708107 12.192225 2.545282 18 C 1.375665 5.969214 7.734294 6.862217 4.425934 19 C 6.841574 5.211315 5.172834 14.195855 3.864704 20 C 6.822387 4.735161 5.242012 13.547025 3.840310 21 C 6.031505 2.196793 1.321494 12.226835 3.589339 22 C 2.312736 6.456866 7.925805 7.773999 4.803507 23 C 7.385290 5.374210 5.438715 14.469250 4.330207 24 C 2.450213 6.675032 8.575213 5.392868 5.530122 25 C 6.382048 1.323146 1.351902 11.680797 4.115544 26 C 3.739036 7.857649 9.650170 4.830781 6.820958 27 C 2.823188 6.465217 8.545201 4.833851 5.580636 28 C 4.872162 8.708577 10.569422 3.508804 7.915593 29 C 4.207665 7.471176 9.567423 3.511696 6.871271 30 C 5.065346 8.540680 10.536415 2.591368 7.943107 31 C 6.460390 9.668747 11.670263 1.162167 9.259464 32 H 3.327431 4.964962 6.078411 10.930334 2.143536 33 H 2.933252 2.723847 4.167109 9.396810 2.156988 34 H 4.027898 3.299636 3.917585 11.056616 2.192822 35 H 2.780318 5.274874 7.146447 9.288870 2.819907 36 H 4.054357 5.497429 6.953279 11.040913 2.762344 37 H 3.255330 6.380586 7.964586 10.132122 3.498196 38 H 3.765677 1.930765 4.058494 9.666379 1.931964 39 H 5.256049 3.571032 4.960645 11.487502 2.702495 40 H 7.574481 6.041677 5.717774 15.035869 4.728089 41 H 7.565548 5.319019 5.838996 13.959551 4.710706 42 H 6.380457 3.225883 2.149958 12.836776 3.995458 43 H 3.356148 7.313538 8.666729 7.746667 5.822783 44 H 7.088928 2.102278 2.147719 11.841855 4.951010 45 H 4.102515 8.277193 9.913699 5.632717 7.117893 46 H 2.438701 5.715736 7.875916 5.656007 4.791450 47 H 5.840028 9.661638 11.448215 3.487803 8.898007 48 H 4.837741 7.602682 9.758320 3.493153 7.195292 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074131 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161110 3.095451 1.394543 3.839251 4.483234 17 C 3.559973 3.641990 1.396117 3.617957 4.908803 18 C 3.670325 4.422048 5.896727 4.272906 2.218035 19 C 4.437993 4.399613 2.449868 4.856643 5.819667 20 C 4.734102 4.806555 2.440365 4.676210 6.160447 21 C 4.890739 2.532265 3.596651 6.104873 5.421444 22 C 3.911260 4.560579 6.181609 4.754337 2.436683 23 C 5.066586 5.087673 2.796963 5.185881 6.520402 24 C 4.932974 5.536303 7.029430 5.321534 3.579920 25 C 5.633358 3.472238 4.210596 6.555708 6.139632 26 C 6.163797 6.680063 8.326391 6.593968 4.726975 27 C 5.207235 5.773482 7.034720 5.363756 4.112837 28 C 7.352838 7.802214 9.426205 7.666529 5.972775 29 C 6.568495 7.038876 8.302594 6.633421 5.497892 30 C 7.532608 7.964478 9.421635 7.689360 6.300910 31 C 8.906689 9.284964 10.719490 8.994726 7.711611 32 H 1.094934 2.821456 2.624949 2.153531 2.108754 33 H 2.799009 1.093227 3.462237 4.138171 2.571656 34 H 2.758719 1.090160 2.832788 4.230013 3.102876 35 H 2.161141 4.167661 3.546121 1.090867 2.735199 36 H 2.170873 4.236717 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718686 38 H 3.217230 2.403591 2.737855 3.769073 3.739955 39 H 3.742954 3.874243 2.127765 3.615123 4.931724 40 H 5.151445 5.082650 3.426008 5.639111 6.461141 41 H 5.616616 5.716584 3.426120 5.377873 7.018628 42 H 5.077133 2.872910 3.899639 6.379136 5.602051 43 H 4.946338 5.438187 7.182977 5.796189 3.496994 44 H 6.482403 4.455074 5.010488 7.271746 6.979127 45 H 6.352354 6.865263 8.598268 6.900680 4.858529 46 H 4.548554 5.164767 6.182671 4.602068 3.699438 47 H 8.294706 8.709945 10.413193 8.642029 6.871816 48 H 7.030914 7.466402 8.549212 6.963448 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630000 6.807181 0.000000 19 C 1.384363 2.782145 7.988788 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714432 4.289734 6.801738 4.473755 4.969030 22 C 6.646059 7.284091 1.372708 7.997418 8.548294 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901087 7.784279 1.469617 9.252402 9.152961 25 C 4.857980 4.332345 7.233966 5.526193 5.056874 26 C 9.115664 9.143700 2.510216 10.480813 10.508668 27 C 8.093068 7.557336 2.478433 9.395457 8.929859 28 C 10.307746 10.134310 3.778592 11.665631 11.512534 29 C 9.412027 8.723540 3.757901 10.697283 10.085682 30 C 10.446916 9.952368 4.270877 11.770314 11.326918 31 C 11.791062 11.168585 5.700056 13.099983 12.533403 32 H 2.737659 3.837113 4.307425 3.962270 4.801893 33 H 4.133947 4.488784 3.596640 5.466075 5.744832 34 H 2.891817 4.132059 4.747546 4.171617 5.127126 35 H 4.570474 3.837350 4.077921 5.591395 4.993595 36 H 3.384772 2.985135 5.339000 4.164541 3.833086 37 H 4.554601 4.616775 4.296725 5.514037 5.563910 38 H 4.020757 2.915576 4.908678 5.078329 4.234400 39 H 3.349589 1.084259 6.596232 3.866306 2.150506 40 H 2.152655 3.865446 8.640538 1.083350 3.409542 41 H 3.840761 2.165719 8.911893 3.398744 1.084071 42 H 3.636449 4.776063 7.073095 4.322422 5.333929 43 H 7.563841 8.323451 2.218187 8.904277 9.574159 44 H 5.746590 4.884022 7.942159 6.309440 5.514154 45 H 9.242902 9.538828 2.743591 10.610023 10.877455 46 H 7.324398 6.592451 2.662020 8.582380 7.954149 47 H 11.242280 11.166726 4.655877 12.608749 12.543522 48 H 9.749155 8.803124 4.626058 10.979851 10.132398 21 22 23 24 25 21 C 0.000000 22 C 6.856611 0.000000 23 C 5.027915 8.836931 0.000000 24 C 7.787394 2.539047 9.789188 0.000000 25 C 2.085868 7.650959 5.590520 7.917878 0.000000 26 C 8.848078 3.031419 11.092073 1.401956 9.051514 27 C 7.923632 3.772247 9.741363 1.401714 7.697015 28 C 9.877307 4.413749 12.193213 2.423511 9.866008 29 C 9.055653 4.954800 10.973658 2.423491 8.635128 30 C 9.976521 5.219106 12.145580 2.801504 9.681251 31 C 11.199291 6.624803 13.414724 4.230703 10.752639 32 H 4.928904 4.214641 4.827460 5.685282 6.023753 33 H 3.209968 3.808730 6.128322 4.610666 3.867730 34 H 2.647307 4.569323 5.117016 6.005602 4.132810 35 H 6.379164 4.855175 5.742101 4.875788 6.502386 36 H 6.126886 5.779574 4.328575 6.383519 6.555509 37 H 6.988796 4.638184 5.938281 5.353296 7.576502 38 H 3.680182 5.649359 5.132900 5.589724 3.148861 39 H 4.686693 7.264709 3.374555 7.403915 4.290612 40 H 4.977135 8.498059 2.161358 9.968085 6.266654 41 H 5.762184 9.422131 2.143135 9.827706 5.533404 42 H 1.081279 6.921031 5.115356 8.175734 3.145668 43 H 7.592575 1.080552 9.807614 2.948252 8.455352 44 H 3.131122 8.473472 6.180157 8.485010 1.081269 45 H 9.019504 2.736429 11.338943 2.163181 9.450044 46 H 7.300103 4.031005 8.831042 2.144392 6.966540 47 H 10.741924 5.077025 13.186273 3.407543 10.790453 48 H 9.367821 5.896311 11.124343 3.407547 8.717614 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400739 0.000000 31 C 3.717378 3.719228 2.451973 2.453296 1.429200 32 H 6.807105 6.131719 8.072743 7.510001 8.386003 33 H 5.703804 4.896861 6.796891 6.133193 6.987134 34 H 7.040951 6.451396 8.255421 7.757311 8.577433 35 H 6.207862 4.664884 7.145791 5.849079 6.997471 36 H 7.674465 6.346994 8.729954 7.584143 8.696135 37 H 6.505780 5.547740 7.602113 6.796654 7.734567 38 H 6.919725 5.225773 7.767018 6.298229 7.501585 39 H 8.792644 6.997616 9.675241 8.071280 9.359619 40 H 11.137682 10.219856 12.371579 11.549126 12.566163 41 H 11.208173 9.474967 12.139393 10.552945 11.846588 42 H 9.168334 8.474637 10.279003 9.663536 10.509758 43 H 2.925930 4.318185 4.261150 5.319276 5.301288 44 H 9.617365 8.113492 10.319546 8.928765 10.008047 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147825 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302519 3.269919 0.000000 34 H 9.937621 2.607888 1.781051 0.000000 35 H 8.238941 3.058901 4.231624 4.727257 0.000000 36 H 9.973947 2.502294 4.707787 4.531774 1.776983 37 H 9.043419 2.480501 4.849413 4.872998 1.774873 38 H 8.666321 4.031617 2.575998 3.457049 3.462728 39 H 10.507107 4.290947 4.522606 4.588532 3.514739 40 H 13.922608 4.492898 6.144048 4.650469 6.467535 41 H 12.990138 5.778977 6.599613 6.129388 5.550859 42 H 11.779455 4.885485 3.598456 2.547988 6.810834 43 H 6.636514 5.149126 4.649639 5.350335 5.912328 44 H 10.981503 6.956383 4.760066 5.184858 7.099869 45 H 4.581506 6.841123 5.911958 7.062800 6.674343 46 H 4.600255 5.557908 4.405745 5.942714 3.805765 47 H 2.671530 8.953389 7.688206 9.097348 8.165973 48 H 2.673888 8.037976 6.623081 8.282087 6.066558 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969678 4.804738 0.000000 39 H 3.118180 4.670090 2.432358 0.000000 40 H 4.977637 6.169027 6.054525 4.949560 0.000000 41 H 4.493124 6.262732 4.787557 2.503785 4.296846 42 H 6.390145 7.160932 4.508420 5.347935 4.604136 43 H 6.817051 5.601260 6.642723 8.325664 9.336502 44 H 7.238827 8.323602 3.674285 4.678559 7.084060 45 H 7.987614 6.718186 7.449215 9.299773 11.177806 46 H 5.511971 4.933204 4.312686 5.976721 9.459305 47 H 9.717392 8.516771 8.798554 10.733987 13.276855 48 H 7.828197 7.209785 6.383681 8.044742 11.889727 41 42 43 44 45 41 H 0.000000 42 H 6.216110 0.000000 43 H 10.467253 7.585158 0.000000 44 H 5.802063 4.162224 9.279736 0.000000 45 H 11.648122 9.216739 2.267003 10.098604 0.000000 46 H 8.453418 7.915378 4.784092 7.358575 4.293678 47 H 13.191753 11.096598 4.714173 11.250839 2.456484 48 H 10.495480 10.065984 6.340642 8.890966 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484919 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757731 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1736685638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1619 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3153 597. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000130 -0.000001005 -0.000000678 2 9 0.000000088 -0.000000893 -0.000000206 3 9 0.000000040 0.000000121 -0.000000261 4 8 -0.000000090 0.000000400 0.000000131 5 7 -0.000000281 -0.000000287 0.000000986 6 7 0.000000110 -0.000000059 -0.000000445 7 7 -0.000000243 -0.000000086 0.000000839 8 7 -0.000000397 -0.000000786 0.000001495 9 7 -0.000000083 0.000001141 0.000000284 10 6 -0.000000016 -0.000000055 0.000000004 11 6 0.000000047 -0.000000121 -0.000000544 12 6 -0.000000003 -0.000000482 0.000000345 13 6 0.000000002 0.000000010 -0.000000168 14 6 0.000000131 0.000000297 -0.000000940 15 6 0.000000037 -0.000000294 -0.000000396 16 6 -0.000000034 -0.000000385 -0.000000397 17 6 0.000000036 0.000000454 0.000000089 18 6 0.000000034 -0.000000272 -0.000000418 19 6 0.000000086 -0.000000377 -0.000000281 20 6 -0.000000035 0.000000501 -0.000000047 21 6 -0.000000053 -0.000000645 0.000001205 22 6 0.000000064 -0.000000746 -0.000000404 23 6 0.000000067 0.000000096 -0.000000164 24 6 0.000000083 0.000000044 -0.000000291 25 6 0.000000050 0.000000191 0.000001665 26 6 0.000000220 -0.000000151 -0.000000290 27 6 0.000000101 0.000000616 -0.000000201 28 6 0.000000043 0.000000187 -0.000000456 29 6 0.000000252 0.000000830 0.000000250 30 6 0.000000046 0.000000643 -0.000000039 31 6 -0.000000553 0.000000740 0.000000362 32 1 0.000000185 -0.000000489 -0.000000708 33 1 -0.000000034 -0.000000436 0.000000454 34 1 -0.000000008 -0.000000840 0.000000208 35 1 0.000000082 0.000000631 -0.000000753 36 1 0.000000140 0.000000424 -0.000000948 37 1 0.000000180 0.000000206 -0.000001281 38 1 -0.000000079 0.000000482 0.000000502 39 1 -0.000000045 0.000000791 0.000000094 40 1 0.000000103 -0.000000718 -0.000000409 41 1 -0.000000042 0.000000880 -0.000000021 42 1 -0.000000079 -0.000001036 0.000000891 43 1 0.000000153 -0.000001029 -0.000000505 44 1 -0.000000291 0.000000271 0.000001768 45 1 0.000000072 -0.000000598 -0.000000370 46 1 -0.000000042 0.000000719 -0.000000037 47 1 -0.000000051 -0.000000087 -0.000000187 48 1 -0.000000121 0.000001203 0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001768 RMS 0.000000516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000546 RMS 0.000000060 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= -2.96D-11 DEPred=-6.69D-12 R= 4.42D+00 Trust test= 4.42D+00 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-3.51026932D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390889D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 -0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 -0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 -0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 -0.00000 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0.00511 -0.00000 0.00000 0.00000 0.00000 0.00511 D104 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 0.00000 0.00000 -0.00000 -0.00000 3.13049 D112 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D119 3.13648 0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.582576D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726711 2.571940 2 9 0 -3.562989 -1.071731 1.753728 3 9 0 -7.004183 -1.083833 -1.411515 4 8 0 -0.860875 0.258437 -1.269400 5 7 0 -2.103453 2.031832 0.710591 6 7 0 1.541897 -1.033029 0.241347 7 7 0 -1.798969 2.729503 -0.403077 8 7 0 -3.482904 3.731113 0.711420 9 7 0 8.620913 0.986196 -1.665602 10 6 0 -1.547674 -0.221125 -0.144933 11 6 0 -0.889166 -1.576761 0.259136 12 6 0 -1.407282 0.798721 1.007985 13 6 0 -3.027265 -0.455956 -0.471874 14 6 0 -0.801479 -2.524465 -0.938163 15 6 0 0.471843 -1.400757 0.874603 16 6 0 -3.961824 -0.867183 0.477990 17 6 0 -3.505981 -0.269876 -1.770083 18 6 0 2.641014 -0.979574 1.066899 19 6 0 -5.299324 -1.084671 0.194697 20 6 0 -4.839756 -0.476107 -2.105842 21 6 0 -3.110429 2.639870 1.357020 22 6 0 2.392180 -1.322863 2.372488 23 6 0 -5.716752 -0.880301 -1.111869 24 6 0 3.933578 -0.568408 0.501217 25 6 0 -2.655865 3.736682 -0.357979 26 6 0 5.117455 -0.612714 1.250851 27 6 0 3.990428 -0.117242 -0.824687 28 6 0 6.322809 -0.213591 0.698910 29 6 0 5.191547 0.283495 -1.386926 30 6 0 6.367425 0.238925 -0.627064 31 6 0 7.609987 0.650998 -1.200518 32 1 0 -1.538708 -2.019641 1.021260 33 1 0 -0.345900 1.022475 1.144175 34 1 0 -1.815379 0.405586 1.939302 35 1 0 -0.137766 -2.106982 -1.696571 36 1 0 -1.789395 -2.680577 -1.379114 37 1 0 -0.406956 -3.493547 -0.621792 38 1 0 -1.036871 1.216809 -1.329802 39 1 0 -2.794834 0.038113 -2.528390 40 1 0 -5.988627 -1.401960 0.967896 41 1 0 -5.200505 -0.328860 -3.117469 42 1 0 -3.527704 2.261424 2.279963 43 1 0 3.074639 -1.355126 3.209627 44 1 0 -2.674827 4.499371 -1.124197 45 1 0 5.104027 -0.969961 2.275521 46 1 0 3.073665 -0.085957 -1.403044 47 1 0 7.234560 -0.252408 1.285439 48 1 0 5.227034 0.633180 -2.413321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429024 0.000000 3 F 8.732542 4.675545 0.000000 4 O 4.610886 4.267325 6.289843 0.000000 5 N 5.067332 3.584757 6.182869 2.934159 0.000000 6 N 2.560374 5.324345 8.704597 3.118261 4.785618 7 N 5.929262 4.713062 6.530907 2.781492 1.348967 8 N 7.147330 4.915296 6.331664 4.781020 2.188708 9 N 9.349953 12.820856 15.763667 9.517926 11.034114 10 C 3.857815 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104543 6.358261 2.388551 3.834090 12 C 3.665462 2.949880 6.381480 2.403528 1.446949 13 C 5.007366 2.370545 4.134372 2.416536 2.905295 14 C 3.915882 4.121001 6.385375 2.803176 5.017307 15 C 1.749067 4.142582 7.824176 3.020895 4.294382 16 C 5.218508 1.352190 3.587912 3.733132 3.451367 17 C 6.245472 3.614341 3.609503 2.743426 3.663153 18 C 2.536987 6.242586 9.959078 4.387960 5.630763 19 C 6.522257 2.333582 2.342320 4.862854 4.493588 20 C 7.387963 4.108671 2.352906 4.131668 4.659336 21 C 5.947329 3.760076 6.057398 4.198785 1.342230 22 C 1.712244 5.992493 10.132495 5.132857 5.850350 23 C 7.481952 3.589845 1.337420 4.990098 4.985761 24 C 3.978312 7.617127 11.115701 5.177406 6.576536 25 C 7.068707 5.329448 6.576867 4.018814 2.086508 26 C 4.705983 8.707106 12.419511 6.546068 7.708892 27 C 4.969022 8.038245 11.052608 4.886108 6.641610 28 C 6.079707 9.978879 13.521092 7.463402 8.720318 29 C 6.287104 9.399056 12.272165 6.053615 7.789306 30 C 6.764803 10.295587 13.459754 7.256811 8.761256 31 C 8.190137 11.684637 14.718292 8.480233 9.995496 32 H 2.772007 2.352181 6.055208 3.300943 4.102425 33 H 3.282717 3.886761 7.436452 2.583466 2.072628 34 H 3.387936 2.295876 6.353742 3.350895 2.058493 35 H 4.374435 4.970761 6.948077 2.510094 5.175726 36 H 4.787457 3.943186 5.453866 3.084152 5.164524 37 H 3.825923 4.633447 7.067799 3.834426 5.931540 38 H 5.200579 4.596394 6.395971 0.976267 2.442348 39 H 6.451721 4.489805 4.497199 2.318144 3.865737 40 H 6.925033 2.571051 2.606559 5.835774 5.191504 41 H 8.343609 5.192482 2.594902 4.753174 5.460645 42 H 5.848574 3.374625 6.074839 4.870514 2.131697 43 H 2.448293 6.801327 11.091041 6.176855 6.673027 44 H 8.005511 6.333124 7.070929 4.614870 3.127565 45 H 4.438825 8.683305 12.657644 7.046664 7.962884 46 H 4.892590 7.414994 10.127134 3.951845 5.979551 47 H 6.782687 10.838710 14.515737 8.504365 9.630508 48 H 7.110080 9.876008 12.391708 6.205774 8.090185 6 7 8 9 10 6 N 0.000000 7 N 5.072801 0.000000 8 N 6.940219 2.254099 0.000000 9 N 7.604354 10.639879 12.636739 0.000000 10 C 3.217739 2.972540 4.483151 10.352305 0.000000 11 C 2.491190 4.450862 5.924994 10.035685 1.560337 12 C 3.555376 2.423311 3.604869 10.380170 1.545644 13 C 4.660358 3.414761 4.374853 11.797662 1.533371 14 C 3.017787 5.374522 7.003101 10.081438 2.547822 15 C 1.296632 4.883451 6.480952 8.863269 2.551359 16 C 5.511302 4.288400 4.629058 12.897879 2.575567 17 C 5.487196 3.711990 4.708110 12.192219 2.545281 18 C 1.375665 5.969215 7.734295 6.862215 4.425934 19 C 6.841575 5.211310 5.172829 14.195852 3.864704 20 C 6.822385 4.735159 5.242014 13.547019 3.840310 21 C 6.031505 2.196794 1.321494 12.226826 3.589340 22 C 2.312736 6.456869 7.925808 7.773997 4.803507 23 C 7.385289 5.374207 5.438713 14.469245 4.330207 24 C 2.450213 6.675032 8.575212 5.392867 5.530120 25 C 6.382048 1.323146 1.351902 11.680786 4.115545 26 C 3.739035 7.857659 9.650181 4.830780 6.820960 27 C 2.823189 6.465201 8.545183 4.833850 5.580630 28 C 4.872162 8.708585 10.569430 3.508802 7.915594 29 C 4.207666 7.471160 9.567404 3.511695 6.871265 30 C 5.065346 8.540676 10.536408 2.591367 7.943104 31 C 6.460390 9.668740 11.670254 1.162167 9.259460 32 H 3.327431 4.964962 6.078410 10.930334 2.143536 33 H 2.933253 2.723847 4.167108 9.396803 2.156988 34 H 4.027898 3.299636 3.917584 11.056610 2.192822 35 H 2.780318 5.274876 7.146449 9.288873 2.819908 36 H 4.054358 5.497428 6.953278 11.040916 2.762343 37 H 3.255332 6.380587 7.964585 10.132130 3.498196 38 H 3.765676 1.930766 4.058496 9.666371 1.931964 39 H 5.256045 3.571034 4.960651 11.487494 2.702495 40 H 7.574482 6.041671 5.717768 15.035866 4.728089 41 H 7.565545 5.319018 5.839000 13.959545 4.710706 42 H 6.380456 3.225883 2.149958 12.836766 3.995458 43 H 3.356149 7.313540 8.666731 7.746664 5.822783 44 H 7.088929 2.102278 2.147719 11.841844 4.951011 45 H 4.102513 8.277214 9.913722 5.632716 7.117898 46 H 2.438704 5.715707 7.875886 5.656006 4.791439 47 H 5.840027 9.661652 11.448230 3.487801 8.898009 48 H 4.837742 7.602655 9.758290 3.493153 7.195283 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074131 0.000000 15 C 1.504035 2.895963 3.866446 2.483987 0.000000 16 C 3.161112 3.095450 1.394543 3.839252 4.483236 17 C 3.559972 3.641991 1.396117 3.617955 4.908802 18 C 3.670325 4.422048 5.896727 4.272906 2.218035 19 C 4.437995 4.399612 2.449868 4.856644 5.819669 20 C 4.734101 4.806556 2.440365 4.676208 6.160447 21 C 4.890739 2.532265 3.596652 6.104873 5.421445 22 C 3.911260 4.560581 6.181610 4.754337 2.436683 23 C 5.066586 5.087673 2.796963 5.185880 6.520402 24 C 4.932974 5.536302 7.029429 5.321536 3.579921 25 C 5.633359 3.472238 4.210597 6.555710 6.139633 26 C 6.163796 6.680070 8.326393 6.593964 4.726975 27 C 5.207236 5.773470 7.034715 5.363765 4.112838 28 C 7.352837 7.802218 9.426205 7.666526 5.972774 29 C 6.568497 7.038864 8.302589 6.633430 5.497893 30 C 7.532608 7.964474 9.421632 7.689363 6.300909 31 C 8.906689 9.284958 10.719486 8.994730 7.711610 32 H 1.094934 2.821456 2.624950 2.153531 2.108753 33 H 2.799010 1.093227 3.462237 4.138172 2.571658 34 H 2.758718 1.090160 2.832788 4.230012 3.102876 35 H 2.161141 4.167662 3.546121 1.090867 2.735199 36 H 2.170873 4.236717 2.702656 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769074 3.739955 39 H 3.742951 3.874244 2.127765 3.615119 4.931721 40 H 5.151446 5.082649 3.426008 5.639112 6.461144 41 H 5.616615 5.716585 3.426120 5.377870 7.018627 42 H 5.077133 2.872911 3.899641 6.379136 5.602051 43 H 4.946339 5.438189 7.182979 5.796189 3.496994 44 H 6.482404 4.455074 5.010489 7.271748 6.979129 45 H 6.352352 6.865277 8.598272 6.900671 4.858527 46 H 4.548557 5.164747 6.182663 4.602084 3.699439 47 H 8.294705 8.709954 10.413195 8.642024 6.871815 48 H 7.030916 7.466385 8.549204 6.963461 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630002 6.807180 0.000000 19 C 1.384363 2.782145 7.988789 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714430 4.289738 6.801739 4.473753 4.969034 22 C 6.646062 7.284091 1.372708 7.997421 8.548294 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901087 7.784277 1.469617 9.252403 9.152959 25 C 4.857978 4.332349 7.233967 5.526190 5.056877 26 C 9.115667 9.143699 2.510216 10.480816 10.508668 27 C 8.093065 7.557329 2.478433 9.395454 8.929854 28 C 10.307748 10.134308 3.778591 11.665632 11.512532 29 C 9.412023 8.723533 3.757901 10.697280 10.085676 30 C 10.446914 9.952363 4.270877 11.770312 11.326913 31 C 11.791059 11.168579 5.700055 13.099980 12.533398 32 H 2.737662 3.837113 4.307424 3.962273 4.801893 33 H 4.133946 4.488784 3.596642 5.466075 5.744832 34 H 2.891816 4.132060 4.747546 4.171617 5.127127 35 H 4.570475 3.837348 4.077920 5.591395 4.993592 36 H 3.384772 2.985131 5.339000 4.164541 3.833082 37 H 4.554602 4.616772 4.296727 5.514037 5.563907 38 H 4.020756 2.915576 4.908677 5.078328 4.234399 39 H 3.349589 1.084259 6.596228 3.866306 2.150506 40 H 2.152655 3.865446 8.640540 1.083350 3.409542 41 H 3.840761 2.165719 8.911890 3.398744 1.084071 42 H 3.636447 4.776067 7.073095 4.322421 5.333933 43 H 7.563845 8.323451 2.218187 8.904280 9.574159 44 H 5.746587 4.884025 7.942160 6.309436 5.514156 45 H 9.242907 9.538829 2.743591 10.610028 10.877455 46 H 7.324392 6.592442 2.662021 8.582375 7.954142 47 H 11.242284 11.166725 4.655877 12.608752 12.543521 48 H 9.749148 8.803115 4.626057 10.979845 10.132390 21 22 23 24 25 21 C 0.000000 22 C 6.856613 0.000000 23 C 5.027916 8.836933 0.000000 24 C 7.787392 2.539048 9.789187 0.000000 25 C 2.085868 7.650961 5.590520 7.917876 0.000000 26 C 8.848087 3.031419 11.092073 1.401956 9.051524 27 C 7.923616 3.772246 9.741359 1.401714 7.696997 28 C 9.877314 4.413749 12.193213 2.423510 9.866015 29 C 9.055636 4.954799 10.973653 2.423491 8.635109 30 C 9.976515 5.219106 12.145577 2.801503 9.681243 31 C 11.199282 6.624802 13.414719 4.230702 10.752629 32 H 4.928903 4.214641 4.827461 5.685282 6.023753 33 H 3.209967 3.808733 6.128322 4.610665 3.867729 34 H 2.647307 4.569326 5.117017 6.005602 4.132810 35 H 6.379166 4.855174 5.742100 4.875789 6.502389 36 H 6.126885 5.779574 4.328573 6.383520 6.555510 37 H 6.988796 4.638184 5.938279 5.353300 7.576503 38 H 3.680184 5.649360 5.132898 5.589721 3.148864 39 H 4.686699 7.264707 3.374555 7.403911 4.290619 40 H 4.977131 8.498063 2.161357 9.968087 6.266649 41 H 5.762189 9.422130 2.143135 9.827703 5.533409 42 H 1.081279 6.921033 5.115358 8.175733 3.145668 43 H 7.592576 1.080552 9.807616 2.948251 8.455353 44 H 3.131122 8.473475 6.180156 8.485008 1.081269 45 H 9.019524 2.736431 11.338946 2.163181 9.450065 46 H 7.300076 4.031004 8.831036 2.144392 6.966509 47 H 10.741936 5.077026 13.186273 3.407542 10.790466 48 H 9.367794 5.896310 11.124336 3.407547 8.717583 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807104 6.131720 8.072743 7.510002 8.386003 33 H 5.703812 4.896848 6.796896 6.133180 6.987130 34 H 7.040958 6.451386 8.255425 7.757300 8.577429 35 H 6.207857 4.664894 7.145788 5.849089 6.997474 36 H 7.674462 6.347002 8.729952 7.584151 8.696137 37 H 6.505776 5.547756 7.602112 6.796670 7.734574 38 H 6.919729 5.225760 7.767020 6.298216 7.501580 39 H 8.792642 6.997608 9.675237 8.071272 9.359613 40 H 11.137686 10.219853 12.371582 11.549123 12.566163 41 H 11.208171 9.474961 12.139390 10.552938 11.846583 42 H 9.168343 8.474621 10.279009 9.663520 10.509752 43 H 2.925932 4.318184 4.261151 5.319274 5.301286 44 H 9.617376 8.113474 10.319553 8.928745 10.008040 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302513 3.269918 0.000000 34 H 9.937616 2.607887 1.781051 0.000000 35 H 8.238944 3.058901 4.231626 4.727257 0.000000 36 H 9.973950 2.502295 4.707787 4.531773 1.776983 37 H 9.043426 2.480500 4.849414 4.872996 1.774874 38 H 8.666314 4.031618 2.575999 3.457050 3.462729 39 H 10.507100 4.290946 4.522607 4.588533 3.514735 40 H 13.922606 4.492901 6.144048 4.650468 6.467536 41 H 12.990132 5.778977 6.599614 6.129390 5.550856 42 H 11.779447 4.885484 3.598455 2.547988 6.810835 43 H 6.636512 5.149126 4.649641 5.350337 5.912327 44 H 10.981493 6.956383 4.760065 5.184858 7.099873 45 H 4.581505 6.841120 5.911975 7.062814 6.674333 46 H 4.600254 5.557911 4.405721 5.942696 3.805783 47 H 2.671529 8.953387 7.688216 9.097356 8.165967 48 H 2.673887 8.037978 6.623061 8.282071 6.066573 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969678 4.804739 0.000000 39 H 3.118175 4.670085 2.432358 0.000000 40 H 4.977637 6.169027 6.054523 4.949560 0.000000 41 H 4.493120 6.262728 4.787556 2.503785 4.296846 42 H 6.390144 7.160931 4.508422 5.347940 4.604134 43 H 6.817052 5.601261 6.642723 8.325662 9.336506 44 H 7.238828 8.323604 3.674287 4.678566 7.084054 45 H 7.987605 6.718173 7.449224 9.299772 11.177812 46 H 5.511985 4.933229 4.312664 5.976711 9.459300 47 H 9.717387 8.516765 8.798559 10.733984 13.276859 48 H 7.828209 7.209806 6.383663 8.044732 11.889722 41 42 43 44 45 41 H 0.000000 42 H 6.216116 0.000000 43 H 10.467252 7.585159 0.000000 44 H 5.802067 4.162224 9.279737 0.000000 45 H 11.648121 9.216759 2.267007 10.098626 0.000000 46 H 8.453411 7.915353 4.784090 7.358543 4.293678 47 H 13.191751 11.096610 4.714173 11.250853 2.456485 48 H 10.495472 10.065959 6.340640 8.890933 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757729 0.0628114 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1737523879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3267 566. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3495 3070. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000141 -0.000000830 -0.000000579 2 9 0.000000104 -0.000000879 -0.000000320 3 9 0.000000044 0.000000133 -0.000000263 4 8 0.000000010 0.000000460 0.000000171 5 7 -0.000000014 -0.000000504 0.000000728 6 7 0.000000036 0.000000035 -0.000000332 7 7 -0.000000028 0.000000271 0.000001382 8 7 0.000000015 -0.000000166 0.000001677 9 7 -0.000000026 0.000001159 0.000000236 10 6 0.000000017 -0.000000018 -0.000000036 11 6 0.000000120 -0.000000188 -0.000000587 12 6 -0.000000040 -0.000000504 0.000000377 13 6 0.000000050 -0.000000007 0.000000000 14 6 0.000000123 0.000000324 -0.000000887 15 6 0.000000130 -0.000000342 -0.000000589 16 6 0.000000103 -0.000000433 -0.000000181 17 6 -0.000000073 0.000000476 -0.000000101 18 6 0.000000102 -0.000000205 -0.000000346 19 6 0.000000001 -0.000000398 -0.000000305 20 6 0.000000009 0.000000524 -0.000000079 21 6 -0.000000262 -0.000000749 0.000000961 22 6 0.000000146 -0.000000831 -0.000000589 23 6 -0.000000008 0.000000072 -0.000000227 24 6 0.000000025 0.000000031 -0.000000203 25 6 -0.000000535 -0.000000339 0.000001221 26 6 -0.000000066 -0.000000203 -0.000000278 27 6 -0.000000094 0.000000488 0.000000031 28 6 0.000000006 0.000000076 -0.000000034 29 6 -0.000000150 0.000000831 -0.000000028 30 6 0.000000029 0.000000616 0.000000038 31 6 0.000000012 0.000000912 0.000000149 32 1 0.000000074 -0.000000483 -0.000000694 33 1 -0.000000056 -0.000000479 0.000000419 34 1 0.000000007 -0.000000861 0.000000243 35 1 0.000000093 0.000000633 -0.000000767 36 1 0.000000122 0.000000410 -0.000000961 37 1 0.000000194 0.000000212 -0.000001292 38 1 -0.000000111 0.000000399 0.000000535 39 1 -0.000000062 0.000000797 0.000000104 40 1 0.000000092 -0.000000725 -0.000000388 41 1 -0.000000029 0.000000880 0.000000018 42 1 -0.000000118 -0.000001118 0.000001006 43 1 0.000000103 -0.000001065 -0.000000552 44 1 -0.000000288 0.000000277 0.000001827 45 1 0.000000090 -0.000000550 -0.000000455 46 1 -0.000000014 0.000000700 -0.000000046 47 1 0.000000050 -0.000000059 -0.000000167 48 1 -0.000000073 0.000001219 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001827 RMS 0.000000512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000041 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= 3.14D-11 DEPred=-5.58D-12 R=-5.62D+00 Trust test=-5.62D+00 RLast= 4.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.32820148D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390889D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 -0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 -0.00000 0.00000 0.00000 0.00000 1.94473 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93100 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 -0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 -0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 -0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 -0.00000 0.00000 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2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 3.12694 0.00000 0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 0.00000 0.00000 0.00000 0.00000 3.13229 D5 -2.79238 0.00000 0.00000 -0.00000 -0.00000 -2.79238 D6 -0.71241 -0.00000 0.00000 -0.00000 -0.00000 -0.71241 D7 1.41114 -0.00000 0.00000 -0.00000 -0.00000 1.41114 D8 3.10118 -0.00000 0.00000 -0.00000 -0.00000 3.10117 D9 0.00208 -0.00000 0.00000 -0.00000 -0.00000 0.00207 D10 -0.99656 -0.00000 0.00000 -0.00000 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3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.030652D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740238 -1.726702 2.571938 2 9 0 -3.562987 -1.071739 1.753725 3 9 0 -7.004183 -1.083835 -1.411516 4 8 0 -0.860876 0.258444 -1.269398 5 7 0 -2.103455 2.031832 0.710597 6 7 0 1.541898 -1.033027 0.241344 7 7 0 -1.798971 2.729507 -0.403068 8 7 0 -3.482910 3.731111 0.711430 9 7 0 8.620919 0.986180 -1.665606 10 6 0 -1.547675 -0.221122 -0.144933 11 6 0 -0.889165 -1.576758 0.259132 12 6 0 -1.407284 0.798720 1.007988 13 6 0 -3.027265 -0.455954 -0.471874 14 6 0 -0.801476 -2.524459 -0.938171 15 6 0 0.471843 -1.400754 0.874600 16 6 0 -3.961824 -0.867186 0.477988 17 6 0 -3.505983 -0.269870 -1.770082 18 6 0 2.641015 -0.979571 1.066898 19 6 0 -5.299323 -1.084676 0.194696 20 6 0 -4.839757 -0.476103 -2.105842 21 6 0 -3.110434 2.639866 1.357026 22 6 0 2.392179 -1.322857 2.372487 23 6 0 -5.716752 -0.880302 -1.111870 24 6 0 3.933579 -0.568407 0.501216 25 6 0 -2.655872 3.736682 -0.357970 26 6 0 5.117452 -0.612694 1.250858 27 6 0 3.990434 -0.117264 -0.824694 28 6 0 6.322807 -0.213576 0.698916 29 6 0 5.191554 0.283469 -1.386935 30 6 0 6.367429 0.238918 -0.627065 31 6 0 7.609992 0.650986 -1.200520 32 1 0 -1.538707 -2.019642 1.021254 33 1 0 -0.345902 1.022474 1.144178 34 1 0 -1.815380 0.405583 1.939304 35 1 0 -0.137764 -2.106971 -1.696577 36 1 0 -1.789392 -2.680572 -1.379122 37 1 0 -0.406950 -3.493541 -0.621803 38 1 0 -1.036874 1.216815 -1.329797 39 1 0 -2.794836 0.038123 -2.528388 40 1 0 -5.988626 -1.401969 0.967893 41 1 0 -5.200507 -0.328852 -3.117467 42 1 0 -3.527709 2.261416 2.279968 43 1 0 3.074636 -1.355121 3.209627 44 1 0 -2.674836 4.499372 -1.124186 45 1 0 5.104020 -0.969922 2.275534 46 1 0 3.073674 -0.085993 -1.403057 47 1 0 7.234555 -0.252378 1.285451 48 1 0 5.227045 0.633137 -2.413336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429017 0.000000 3 F 8.732539 4.675546 0.000000 4 O 4.610882 4.267325 6.289844 0.000000 5 N 5.067323 3.584759 6.182869 2.934159 0.000000 6 N 2.560374 5.324344 8.704598 3.118262 4.785620 7 N 5.929253 4.713065 6.530909 2.781493 1.348967 8 N 7.147320 4.915298 6.331664 4.781020 2.188708 9 N 9.349954 12.820859 15.763671 9.517931 11.034126 10 C 3.857811 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104541 6.358261 2.388550 3.834090 12 C 3.665453 2.949880 6.381480 2.403528 1.446949 13 C 5.007362 2.370545 4.134372 2.416537 2.905296 14 C 3.915886 4.121000 6.385376 2.803175 5.017307 15 C 1.749067 4.142580 7.824176 3.020894 4.294380 16 C 5.218503 1.352190 3.587912 3.733133 3.451369 17 C 6.245470 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242585 9.959078 4.387960 5.630763 19 C 6.522253 2.333582 2.342320 4.862855 4.493590 20 C 7.387961 4.108671 2.352906 4.131669 4.659336 21 C 5.947319 3.760077 6.057396 4.198784 1.342230 22 C 1.712244 5.992489 10.132493 5.132855 5.850345 23 C 7.481948 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617127 11.115702 5.177408 6.576539 25 C 7.068698 5.329449 6.576865 4.018812 2.086508 26 C 4.705983 8.707102 12.419511 6.546066 7.708885 27 C 4.969022 8.038249 11.052612 4.886116 6.641628 28 C 6.079707 9.978877 13.521092 7.463402 8.720315 29 C 6.287104 9.399060 12.272169 6.053623 7.789325 30 C 6.764804 10.295589 13.459757 7.256815 8.761265 31 C 8.190138 11.684640 14.718296 8.480238 9.995507 32 H 2.772008 2.352179 6.055207 3.300942 4.102425 33 H 3.282708 3.886761 7.436452 2.583465 2.072628 34 H 3.387926 2.295877 6.353742 3.350894 2.058493 35 H 4.374439 4.970759 6.948077 2.510093 5.175725 36 H 4.787460 3.943186 5.453867 3.084153 5.164525 37 H 3.825930 4.633447 7.067801 3.834425 5.931539 38 H 5.200573 4.596394 6.395971 0.976267 2.442347 39 H 6.451720 4.489805 4.497199 2.318146 3.865736 40 H 6.925028 2.571052 2.606560 5.835774 5.191506 41 H 8.343607 5.192482 2.594902 4.753176 5.460644 42 H 5.848564 3.374626 6.074836 4.870512 2.131697 43 H 2.448292 6.801323 11.091039 6.176853 6.673023 44 H 8.005502 6.333125 7.070927 4.614868 3.127565 45 H 4.438825 8.683298 12.657642 7.046659 7.962868 46 H 4.892590 7.415001 10.127140 3.951858 5.979581 47 H 6.782687 10.838706 14.515737 8.504363 9.630499 48 H 7.110080 9.876015 12.391714 6.205786 8.090213 6 7 8 9 10 6 N 0.000000 7 N 5.072803 0.000000 8 N 6.940222 2.254099 0.000000 9 N 7.604354 10.639892 12.636756 0.000000 10 C 3.217741 2.972541 4.483150 10.352310 0.000000 11 C 2.491190 4.450863 5.924994 10.035685 1.560337 12 C 3.555378 2.423311 3.604869 10.380178 1.545644 13 C 4.660359 3.414763 4.374852 11.797667 1.533370 14 C 3.017785 5.374522 7.003101 10.081432 2.547822 15 C 1.296631 4.883450 6.480951 8.863269 2.551358 16 C 5.511302 4.288402 4.629059 12.897882 2.575567 17 C 5.487198 3.711992 4.708108 12.192224 2.545282 18 C 1.375665 5.969215 7.734295 6.862216 4.425934 19 C 6.841575 5.211313 5.172830 14.195855 3.864704 20 C 6.822387 4.735161 5.242013 13.547024 3.840310 21 C 6.031507 2.196793 1.321494 12.226840 3.589339 22 C 2.312736 6.456864 7.925804 7.773998 4.803506 23 C 7.385290 5.374209 5.438713 14.469249 4.330207 24 C 2.450213 6.675035 8.575217 5.392867 5.530122 25 C 6.382051 1.323146 1.351902 11.680804 4.115544 26 C 3.739036 7.857652 9.650174 4.830780 6.820959 27 C 2.823188 6.465222 8.545205 4.833850 5.580637 28 C 4.872162 8.708581 10.569427 3.508803 7.915593 29 C 4.207665 7.471181 9.567429 3.511695 6.871273 30 C 5.065346 8.540685 10.536420 2.591367 7.943107 31 C 6.460390 9.668752 11.670269 1.162168 9.259465 32 H 3.327431 4.964962 6.078411 10.930333 2.143536 33 H 2.933255 2.723847 4.167109 9.396813 2.156988 34 H 4.027900 3.299636 3.917584 11.056618 2.192822 35 H 2.780317 5.274875 7.146447 9.288868 2.819907 36 H 4.054356 5.497430 6.953279 11.040911 2.762344 37 H 3.255328 6.380587 7.964585 10.132119 3.498197 38 H 3.765679 1.930766 4.058495 9.666381 1.931964 39 H 5.256048 3.571034 4.960648 11.487501 2.702495 40 H 7.574482 6.041674 5.717770 15.035869 4.728089 41 H 7.565547 5.319020 5.838997 13.959550 4.710706 42 H 6.380459 3.225883 2.149958 12.836780 3.995457 43 H 3.356148 7.313535 8.666726 7.746666 5.822781 44 H 7.088932 2.102278 2.147719 11.841863 4.951010 45 H 4.102514 8.277196 9.913702 5.632717 7.117893 46 H 2.438702 5.715741 7.875920 5.656007 4.791451 47 H 5.840027 9.661642 11.448220 3.487802 8.898007 48 H 4.837741 7.602687 9.758326 3.493153 7.195293 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074131 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394543 3.839252 4.483235 17 C 3.559972 3.641991 1.396117 3.617956 4.908802 18 C 3.670325 4.422048 5.896727 4.272905 2.218035 19 C 4.437994 4.399613 2.449868 4.856644 5.819668 20 C 4.734102 4.806556 2.440365 4.676209 6.160447 21 C 4.890739 2.532265 3.596651 6.104872 5.421444 22 C 3.911260 4.560577 6.181608 4.754338 2.436683 23 C 5.066586 5.087674 2.796963 5.185881 6.520402 24 C 4.932974 5.536305 7.029431 5.321533 3.579920 25 C 5.633358 3.472238 4.210594 6.555708 6.139632 26 C 6.163797 6.680065 8.326392 6.593967 4.726975 27 C 5.207235 5.773484 7.034721 5.363755 4.112838 28 C 7.352837 7.802216 9.426205 7.666527 5.972775 29 C 6.568495 7.038878 8.302594 6.633420 5.497892 30 C 7.532608 7.964480 9.421635 7.689359 6.300909 31 C 8.906688 9.284967 10.719491 8.994724 7.711610 32 H 1.094934 2.821456 2.624949 2.153531 2.108754 33 H 2.799009 1.093227 3.462237 4.138171 2.571656 34 H 2.758718 1.090160 2.832789 4.230012 3.102875 35 H 2.161141 4.167661 3.546121 1.090867 2.735199 36 H 2.170873 4.236717 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769074 3.739955 39 H 3.742953 3.874244 2.127765 3.615121 4.931723 40 H 5.151445 5.082650 3.426008 5.639112 6.461142 41 H 5.616615 5.716585 3.426120 5.377871 7.018627 42 H 5.077132 2.872910 3.899639 6.379135 5.602050 43 H 4.946338 5.438185 7.182977 5.796190 3.496994 44 H 6.482403 4.455074 5.010487 7.271746 6.979128 45 H 6.352354 6.865264 8.598268 6.900679 4.858528 46 H 4.548555 5.164769 6.182672 4.602067 3.699438 47 H 8.294706 8.709947 10.413193 8.642028 6.871815 48 H 7.030914 7.466405 8.549212 6.963447 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630001 6.807181 0.000000 19 C 1.384363 2.782145 7.988789 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714429 4.289735 6.801740 4.473752 4.969031 22 C 6.646060 7.284090 1.372708 7.997419 8.548293 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901088 7.784279 1.469617 9.252403 9.152960 25 C 4.857977 4.332344 7.233968 5.526189 5.056873 26 C 9.115665 9.143700 2.510216 10.480814 10.508668 27 C 8.093069 7.557335 2.478433 9.395458 8.929859 28 C 10.307747 10.134310 3.778591 11.665632 11.512533 29 C 9.412028 8.723539 3.757901 10.697284 10.085682 30 C 10.446917 9.952367 4.270877 11.770314 11.326917 31 C 11.791062 11.168584 5.700056 13.099983 12.533402 32 H 2.737661 3.837113 4.307425 3.962271 4.801893 33 H 4.133947 4.488784 3.596641 5.466075 5.744832 34 H 2.891817 4.132060 4.747546 4.171618 5.127127 35 H 4.570474 3.837349 4.077921 5.591395 4.993593 36 H 3.384773 2.985133 5.339000 4.164541 3.833084 37 H 4.554603 4.616774 4.296724 5.514038 5.563909 38 H 4.020757 2.915576 4.908678 5.078328 4.234399 39 H 3.349589 1.084259 6.596231 3.866306 2.150506 40 H 2.152655 3.865446 8.640539 1.083350 3.409542 41 H 3.840761 2.165719 8.911892 3.398744 1.084071 42 H 3.636446 4.776064 7.073096 4.322420 5.333930 43 H 7.563841 8.323450 2.218187 8.904277 9.574158 44 H 5.746586 4.884021 7.942162 6.309436 5.514153 45 H 9.242903 9.538828 2.743591 10.610024 10.877454 46 H 7.324399 6.592451 2.662020 8.582381 7.954149 47 H 11.242281 11.166725 4.655877 12.608750 12.543521 48 H 9.749156 8.803123 4.626057 10.979852 10.132397 21 22 23 24 25 21 C 0.000000 22 C 6.856609 0.000000 23 C 5.027914 8.836931 0.000000 24 C 7.787397 2.539047 9.789188 0.000000 25 C 2.085868 7.650957 5.590518 7.917882 0.000000 26 C 8.848081 3.031419 11.092073 1.401956 9.051518 27 C 7.923636 3.772247 9.741363 1.401714 7.697020 28 C 9.877312 4.413749 12.193213 2.423510 9.866014 29 C 9.055658 4.954799 10.973658 2.423491 8.635135 30 C 9.976526 5.219106 12.145580 2.801503 9.681257 31 C 11.199296 6.624803 13.414723 4.230702 10.752645 32 H 4.928903 4.214642 4.827460 5.685282 6.023752 33 H 3.209968 3.808728 6.128322 4.610668 3.867730 34 H 2.647307 4.569321 5.117017 6.005604 4.132810 35 H 6.379164 4.855175 5.742100 4.875788 6.502386 36 H 6.126885 5.779575 4.328574 6.383518 6.555508 37 H 6.988796 4.638185 5.938281 5.353295 7.576502 38 H 3.680183 5.649358 5.132899 5.589725 3.148862 39 H 4.686696 7.264707 3.374555 7.403914 4.290613 40 H 4.977131 8.498060 2.161358 9.968086 6.266649 41 H 5.762185 9.422130 2.143135 9.827705 5.533404 42 H 1.081279 6.921029 5.115356 8.175737 3.145668 43 H 7.592572 1.080552 9.807614 2.948252 8.455349 44 H 3.131122 8.473471 6.180154 8.485014 1.081269 45 H 9.019506 2.736430 11.338944 2.163181 9.450048 46 H 7.300107 4.031005 8.831042 2.144392 6.966545 47 H 10.741928 5.077025 13.186273 3.407542 10.790458 48 H 9.367826 5.896311 11.124343 3.407547 8.717621 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453296 1.429200 32 H 6.807105 6.131719 8.072743 7.510001 8.386003 33 H 5.703806 4.896864 6.796894 6.133196 6.987137 34 H 7.040952 6.451398 8.255423 7.757313 8.577435 35 H 6.207861 4.664883 7.145790 5.849078 6.997470 36 H 7.674464 6.346994 8.729953 7.584142 8.696133 37 H 6.505778 5.547738 7.602111 6.796652 7.734564 38 H 6.919727 5.225775 7.767020 6.298231 7.501588 39 H 8.792643 6.997615 9.675240 8.071279 9.359618 40 H 11.137683 10.219857 12.371580 11.549127 12.566164 41 H 11.208172 9.474966 12.139392 10.552944 11.846587 42 H 9.168336 8.474640 10.279006 9.663540 10.509762 43 H 2.925930 4.318185 4.261150 5.319276 5.301287 44 H 9.617371 8.113498 10.319553 8.928772 10.008055 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302522 3.269919 0.000000 34 H 9.937623 2.607888 1.781051 0.000000 35 H 8.238939 3.058901 4.231625 4.727257 0.000000 36 H 9.973945 2.502294 4.707787 4.531774 1.776983 37 H 9.043416 2.480501 4.849413 4.872997 1.774873 38 H 8.666323 4.031617 2.575998 3.457050 3.462728 39 H 10.507106 4.290946 4.522607 4.588533 3.514737 40 H 13.922609 4.492899 6.144048 4.650469 6.467536 41 H 12.990137 5.778976 6.599613 6.129390 5.550857 42 H 11.779459 4.885484 3.598456 2.547988 6.810833 43 H 6.636513 5.149126 4.649637 5.350332 5.912329 44 H 10.981511 6.956383 4.760066 5.184858 7.099869 45 H 4.581505 6.841122 5.911960 7.062801 6.674342 46 H 4.600254 5.557908 4.405747 5.942716 3.805764 47 H 2.671529 8.953388 7.688208 9.097349 8.165972 48 H 2.673888 8.037976 6.623084 8.282089 6.066557 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969678 4.804738 0.000000 39 H 3.118178 4.670087 2.432359 0.000000 40 H 4.977637 6.169028 6.054524 4.949560 0.000000 41 H 4.493122 6.262730 4.787556 2.503785 4.296846 42 H 6.390144 7.160931 4.508421 5.347937 4.604133 43 H 6.817052 5.601262 6.642721 8.325662 9.336503 44 H 7.238827 8.323602 3.674286 4.678561 7.084054 45 H 7.987613 6.718184 7.449216 9.299772 11.177807 46 H 5.511971 4.933202 4.312688 5.976720 9.459306 47 H 9.717391 8.516769 8.798556 10.733986 13.276856 48 H 7.828196 7.209782 6.383684 8.044741 11.889728 41 42 43 44 45 41 H 0.000000 42 H 6.216112 0.000000 43 H 10.467251 7.585154 0.000000 44 H 5.802063 4.162224 9.279734 0.000000 45 H 11.648121 9.216741 2.267004 10.098608 0.000000 46 H 8.453417 7.915381 4.784092 7.358581 4.293677 47 H 13.191752 11.096601 4.714172 11.250845 2.456484 48 H 10.495479 10.065988 6.340642 8.890974 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off 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 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1737409290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 2426. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3202 2893. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 3691 2014. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000150 -0.000001087 -0.000000736 2 9 0.000000059 -0.000000870 -0.000000356 3 9 0.000000021 0.000000118 -0.000000257 4 8 -0.000000097 0.000000406 0.000000114 5 7 -0.000000180 -0.000000293 0.000000964 6 7 0.000000059 -0.000000052 -0.000000438 7 7 -0.000000403 -0.000000238 0.000000741 8 7 -0.000000541 -0.000000839 0.000001277 9 7 -0.000000097 0.000001129 0.000000291 10 6 0.000000020 -0.000000049 0.000000015 11 6 0.000000082 -0.000000125 -0.000000510 12 6 -0.000000035 -0.000000427 0.000000354 13 6 -0.000000020 0.000000007 -0.000000179 14 6 0.000000146 0.000000282 -0.000000937 15 6 0.000000044 -0.000000253 -0.000000387 16 6 0.000000020 -0.000000425 -0.000000179 17 6 0.000000023 0.000000461 0.000000052 18 6 0.000000034 -0.000000341 -0.000000397 19 6 0.000000133 -0.000000376 -0.000000245 20 6 -0.000000034 0.000000507 -0.000000055 21 6 0.000000028 -0.000000613 0.000001267 22 6 0.000000088 -0.000000666 -0.000000391 23 6 0.000000043 0.000000104 -0.000000236 24 6 0.000000073 0.000000034 -0.000000248 25 6 0.000000211 0.000000352 0.000001904 26 6 0.000000178 -0.000000173 -0.000000261 27 6 0.000000034 0.000000606 -0.000000190 28 6 0.000000012 0.000000123 -0.000000249 29 6 0.000000093 0.000000837 0.000000152 30 6 0.000000024 0.000000634 -0.000000024 31 6 -0.000000280 0.000000839 0.000000234 32 1 0.000000168 -0.000000480 -0.000000716 33 1 -0.000000050 -0.000000437 0.000000446 34 1 -0.000000008 -0.000000842 0.000000193 35 1 0.000000082 0.000000637 -0.000000752 36 1 0.000000128 0.000000428 -0.000000948 37 1 0.000000176 0.000000209 -0.000001277 38 1 -0.000000084 0.000000484 0.000000513 39 1 -0.000000031 0.000000792 0.000000098 40 1 0.000000087 -0.000000722 -0.000000403 41 1 -0.000000044 0.000000878 -0.000000020 42 1 -0.000000094 -0.000001042 0.000000925 43 1 0.000000140 -0.000001026 -0.000000520 44 1 -0.000000290 0.000000251 0.000001767 45 1 0.000000080 -0.000000602 -0.000000402 46 1 -0.000000040 0.000000722 -0.000000041 47 1 0.000000001 -0.000000092 -0.000000185 48 1 -0.000000107 0.000001227 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001904 RMS 0.000000517 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 0.000000051 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 2.18D-11 DEPred=-6.03D-12 R=-3.62D+00 Trust test=-3.62D+00 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-6.18563596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390889D-03 Skip linear search -- no minimum in search direction. 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 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 -0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 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 0.000147 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.378974D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726723 2.571938 2 9 0 -3.562987 -1.071727 1.753730 3 9 0 -7.004186 -1.083830 -1.411507 4 8 0 -0.860875 0.258429 -1.269404 5 7 0 -2.103446 2.031832 0.710584 6 7 0 1.541895 -1.033030 0.241347 7 7 0 -1.798962 2.729498 -0.403087 8 7 0 -3.482890 3.731119 0.711411 9 7 0 8.620906 0.986216 -1.665595 10 6 0 -1.547673 -0.221129 -0.144935 11 6 0 -0.889168 -1.576764 0.259137 12 6 0 -1.407279 0.798719 1.007980 13 6 0 -3.027265 -0.455958 -0.471874 14 6 0 -0.801483 -2.524472 -0.938160 15 6 0 0.471841 -1.400762 0.874603 16 6 0 -3.961824 -0.867181 0.477993 17 6 0 -3.505983 -0.269880 -1.770082 18 6 0 2.641013 -0.979578 1.066899 19 6 0 -5.299325 -1.084667 0.194702 20 6 0 -4.839758 -0.476110 -2.105839 21 6 0 -3.110418 2.639876 1.357013 22 6 0 2.392180 -1.322871 2.372487 23 6 0 -5.716754 -0.880299 -1.111864 24 6 0 3.933575 -0.568408 0.501218 25 6 0 -2.655853 3.736682 -0.357989 26 6 0 5.117455 -0.612726 1.250848 27 6 0 3.990423 -0.117226 -0.824680 28 6 0 6.322807 -0.213598 0.698909 29 6 0 5.191541 0.283517 -1.386918 30 6 0 6.367421 0.238936 -0.627060 31 6 0 7.609981 0.651014 -1.200512 32 1 0 -1.538711 -2.019642 1.021262 33 1 0 -0.345896 1.022471 1.144170 34 1 0 -1.815376 0.405588 1.939298 35 1 0 -0.137768 -2.106993 -1.696568 36 1 0 -1.789399 -2.680582 -1.379111 37 1 0 -0.406963 -3.493555 -0.621786 38 1 0 -1.036869 1.216801 -1.329808 39 1 0 -2.794836 0.038106 -2.528391 40 1 0 -5.988628 -1.401952 0.967903 41 1 0 -5.200509 -0.328864 -3.117466 42 1 0 -3.527692 2.261435 2.279959 43 1 0 3.074639 -1.355136 3.209626 44 1 0 -2.674815 4.499368 -1.124209 45 1 0 5.104029 -0.969987 2.275513 46 1 0 3.073658 -0.085933 -1.403034 47 1 0 7.234560 -0.252424 1.285434 48 1 0 5.227025 0.633215 -2.413309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429024 0.000000 3 F 8.732542 4.675545 0.000000 4 O 4.610890 4.267326 6.289843 0.000000 5 N 5.067340 3.584758 6.182869 2.934159 0.000000 6 N 2.560373 5.324343 8.704597 3.118259 4.785611 7 N 5.929269 4.713063 6.530906 2.781492 1.348967 8 N 7.147337 4.915299 6.331669 4.781021 2.188708 9 N 9.349953 12.820850 15.763666 9.517921 11.034096 10 C 3.857819 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104542 6.358261 2.388551 3.834090 12 C 3.665469 2.949880 6.381479 2.403529 1.446949 13 C 5.007368 2.370545 4.134372 2.416536 2.905296 14 C 3.915879 4.121001 6.385377 2.803175 5.017308 15 C 1.749067 4.142580 7.824176 3.020897 4.294381 16 C 5.218509 1.352190 3.587912 3.733132 3.451368 17 C 6.245474 3.614341 3.609503 2.743426 3.663153 18 C 2.536987 6.242584 9.959078 4.387960 5.630759 19 C 6.522257 2.333582 2.342320 4.862854 4.493589 20 C 7.387965 4.108672 2.352906 4.131668 4.659336 21 C 5.947336 3.760080 6.057402 4.198786 1.342230 22 C 1.712244 5.992492 10.132495 5.132860 5.850352 23 C 7.481952 3.589845 1.337420 4.990098 4.985761 24 C 3.978311 7.617124 11.115701 5.177405 6.576527 25 C 7.068714 5.329451 6.576871 4.018814 2.086508 26 C 4.705983 8.707104 12.419511 6.546069 7.708890 27 C 4.969022 8.038238 11.052607 4.886102 6.641590 28 C 6.079707 9.978876 13.521091 7.463401 8.720312 29 C 6.287104 9.399049 12.272163 6.053609 7.789285 30 C 6.764803 10.295582 13.459753 7.256807 8.761242 31 C 8.190137 11.684631 14.718291 8.480229 9.995480 32 H 2.772006 2.352180 6.055207 3.300943 4.102425 33 H 3.282725 3.886760 7.436451 2.583467 2.072628 34 H 3.387943 2.295874 6.353740 3.350895 2.058493 35 H 4.374432 4.970761 6.948081 2.510095 5.175726 36 H 4.787454 3.943188 5.453868 3.084150 5.164523 37 H 3.825918 4.633446 7.067799 3.834427 5.931540 38 H 5.200584 4.596394 6.395971 0.976268 2.442347 39 H 6.451724 4.489805 4.497199 2.318144 3.865736 40 H 6.925033 2.571052 2.606559 5.835774 5.191505 41 H 8.343610 5.192482 2.594902 4.753174 5.460645 42 H 5.848581 3.374630 6.074844 4.870515 2.131697 43 H 2.448293 6.801326 11.091041 6.176858 6.673030 44 H 8.005518 6.333126 7.070933 4.614870 3.127565 45 H 4.438825 8.683305 12.657644 7.046668 7.962890 46 H 4.892590 7.414986 10.127132 3.951834 5.979525 47 H 6.782687 10.838708 14.515737 8.504366 9.630506 48 H 7.110079 9.875999 12.391706 6.205765 8.090157 6 7 8 9 10 6 N 0.000000 7 N 5.072795 0.000000 8 N 6.940212 2.254099 0.000000 9 N 7.604354 10.639860 12.636714 0.000000 10 C 3.217737 2.972539 4.483152 10.352300 0.000000 11 C 2.491190 4.450861 5.924995 10.035685 1.560337 12 C 3.555371 2.423311 3.604869 10.380157 1.545644 13 C 4.660356 3.414761 4.374856 11.797658 1.533371 14 C 3.017790 5.374521 7.003103 10.081444 2.547822 15 C 1.296632 4.883451 6.480951 8.863269 2.551359 16 C 5.511300 4.288400 4.629062 12.897875 2.575567 17 C 5.487196 3.711990 4.708114 12.192217 2.545282 18 C 1.375665 5.969212 7.734289 6.862215 4.425933 19 C 6.841574 5.211310 5.172834 14.195848 3.864704 20 C 6.822385 4.735159 5.242019 13.547019 3.840310 21 C 6.031498 2.196794 1.321494 12.226804 3.589341 22 C 2.312736 6.456872 7.925808 7.773997 4.803509 23 C 7.385289 5.374206 5.438718 14.469243 4.330207 24 C 2.450213 6.675024 8.575201 5.392866 5.530118 25 C 6.382041 1.323146 1.351902 11.680762 4.115546 26 C 3.739035 7.857658 9.650177 4.830779 6.820960 27 C 2.823190 6.465180 8.545159 4.833850 5.580623 28 C 4.872161 8.708579 10.569421 3.508802 7.915592 29 C 4.207667 7.471137 9.567377 3.511695 6.871258 30 C 5.065346 8.540661 10.536388 2.591367 7.943099 31 C 6.460390 9.668723 11.670231 1.162168 9.259455 32 H 3.327431 4.964961 6.078412 10.930334 2.143536 33 H 2.933246 2.723848 4.167107 9.396789 2.156988 34 H 4.027893 3.299636 3.917584 11.056599 2.192821 35 H 2.780320 5.274875 7.146451 9.288879 2.819908 36 H 4.054360 5.497426 6.953280 11.040921 2.762342 37 H 3.255338 6.380586 7.964587 10.132143 3.498196 38 H 3.765673 1.930765 4.058496 9.666362 1.931964 39 H 5.256045 3.571033 4.960653 11.487493 2.702495 40 H 7.574481 6.041672 5.717773 15.035862 4.728089 41 H 7.565546 5.319018 5.839004 13.959545 4.710706 42 H 6.380450 3.225884 2.149958 12.836745 3.995460 43 H 3.356149 7.313544 8.666732 7.746663 5.822785 44 H 7.088922 2.102278 2.147719 11.841818 4.951012 45 H 4.102512 8.277221 9.913727 5.632716 7.117900 46 H 2.438705 5.715678 7.875854 5.656006 4.791429 47 H 5.840026 9.661651 11.448225 3.487801 8.898009 48 H 4.837743 7.602624 9.758254 3.493153 7.195274 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074131 0.000000 15 C 1.504035 2.895963 3.866446 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839253 4.483236 17 C 3.559972 3.641991 1.396117 3.617956 4.908803 18 C 3.670325 4.422045 5.896726 4.272907 2.218035 19 C 4.437995 4.399612 2.449868 4.856645 5.819668 20 C 4.734102 4.806555 2.440365 4.676209 6.160447 21 C 4.890741 2.532265 3.596656 6.104875 5.421445 22 C 3.911260 4.560583 6.181611 4.754336 2.436683 23 C 5.066586 5.087673 2.796963 5.185882 6.520402 24 C 4.932975 5.536296 7.029428 5.321539 3.579921 25 C 5.633359 3.472238 4.210599 6.555711 6.139633 26 C 6.163796 6.680069 8.326393 6.593964 4.726975 27 C 5.207237 5.773455 7.034711 5.363774 4.112839 28 C 7.352837 7.802214 9.426204 7.666528 5.972774 29 C 6.568497 7.038849 8.302584 6.633439 5.497893 30 C 7.532609 7.964463 9.421629 7.689369 6.300909 31 C 8.906689 9.284947 10.719483 8.994735 7.711610 32 H 1.094934 2.821456 2.624949 2.153531 2.108753 33 H 2.799009 1.093227 3.462237 4.138172 2.571657 34 H 2.758717 1.090160 2.832787 4.230011 3.102876 35 H 2.161141 4.167662 3.546123 1.090867 2.735198 36 H 2.170873 4.236716 2.702656 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718687 38 H 3.217230 2.403591 2.737855 3.769074 3.739956 39 H 3.742952 3.874244 2.127765 3.615120 4.931722 40 H 5.151446 5.082649 3.426008 5.639114 6.461143 41 H 5.616615 5.716585 3.426120 5.377872 7.018628 42 H 5.077135 2.872911 3.899645 6.379139 5.602051 43 H 4.946339 5.438191 7.182980 5.796188 3.496994 44 H 6.482405 4.455074 5.010491 7.271748 6.979128 45 H 6.352351 6.865282 8.598273 6.900666 4.858526 46 H 4.548558 5.164726 6.182656 4.602097 3.699440 47 H 8.294705 8.709952 10.413195 8.642023 6.871814 48 H 7.030917 7.466365 8.549198 6.963473 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630001 6.807180 0.000000 19 C 1.384363 2.782145 7.988788 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714434 4.289742 6.801734 4.473757 4.969038 22 C 6.646062 7.284093 1.372708 7.997421 8.548295 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901085 7.784276 1.469617 9.252401 9.152959 25 C 4.857981 4.332352 7.233962 5.526194 5.056880 26 C 9.115666 9.143700 2.510216 10.480815 10.508669 27 C 8.093060 7.557327 2.478433 9.395451 8.929852 28 C 10.307746 10.134309 3.778591 11.665631 11.512532 29 C 9.412018 8.723531 3.757901 10.697276 10.085675 30 C 10.446911 9.952362 4.270877 11.770309 11.326913 31 C 11.791055 11.168577 5.700055 13.099977 12.533397 32 H 2.737662 3.837113 4.307424 3.962272 4.801893 33 H 4.133946 4.488784 3.596637 5.466075 5.744832 34 H 2.891815 4.132059 4.747543 4.171615 5.127125 35 H 4.570477 3.837351 4.077921 5.591398 4.993596 36 H 3.384774 2.985131 5.339001 4.164543 3.833083 37 H 4.554601 4.616773 4.296730 5.514036 5.563907 38 H 4.020757 2.915577 4.908676 5.078328 4.234400 39 H 3.349589 1.084259 6.596229 3.866306 2.150506 40 H 2.152655 3.865446 8.640538 1.083350 3.409542 41 H 3.840761 2.165719 8.911891 3.398744 1.084071 42 H 3.636452 4.776071 7.073090 4.322427 5.333938 43 H 7.563844 8.323453 2.218187 8.904279 9.574160 44 H 5.746590 4.884027 7.942156 6.309440 5.514160 45 H 9.242908 9.538831 2.743590 10.610028 10.877457 46 H 7.324385 6.592438 2.662021 8.582370 7.954139 47 H 11.242283 11.166726 4.655877 12.608751 12.543522 48 H 9.749142 8.803111 4.626057 10.979840 10.132387 21 22 23 24 25 21 C 0.000000 22 C 6.856613 0.000000 23 C 5.027920 8.836933 0.000000 24 C 7.787382 2.539047 9.789186 0.000000 25 C 2.085868 7.650962 5.590524 7.917866 0.000000 26 C 8.848084 3.031419 11.092073 1.401956 9.051521 27 C 7.923594 3.772246 9.741357 1.401714 7.696973 28 C 9.877305 4.413749 12.193212 2.423510 9.866007 29 C 9.055612 4.954798 10.973651 2.423491 8.635082 30 C 9.976497 5.219105 12.145576 2.801503 9.681224 31 C 11.199262 6.624801 13.414717 4.230701 10.752606 32 H 4.928905 4.214641 4.827461 5.685283 6.023754 33 H 3.209966 3.808735 6.128322 4.610657 3.867728 34 H 2.647307 4.569327 5.117015 6.005596 4.132810 35 H 6.379168 4.855172 5.742103 4.875791 6.502391 36 H 6.126888 5.779574 4.328575 6.383522 6.555511 37 H 6.988798 4.638183 5.938279 5.353307 7.576504 38 H 3.680185 5.649363 5.132899 5.589717 3.148864 39 H 4.686701 7.264709 3.374555 7.403911 4.290621 40 H 4.977136 8.498062 2.161357 9.968084 6.266653 41 H 5.762192 9.422132 2.143135 9.827703 5.533412 42 H 1.081279 6.921033 5.115364 8.175723 3.145668 43 H 7.592577 1.080552 9.807616 2.948251 8.455355 44 H 3.131122 8.473476 6.180159 8.484998 1.081269 45 H 9.019528 2.736431 11.338947 2.163181 9.450071 46 H 7.300047 4.031003 8.831033 2.144392 6.966477 47 H 10.741932 5.077026 13.186274 3.407542 10.790463 48 H 9.367763 5.896309 11.124333 3.407547 8.717547 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807104 6.131721 8.072742 7.510003 8.386004 33 H 5.703811 4.896830 6.796891 6.133161 6.987117 34 H 7.040957 6.451372 8.255421 7.757286 8.577420 35 H 6.207855 4.664903 7.145788 5.849098 6.997479 36 H 7.674461 6.347009 8.729952 7.584158 8.696142 37 H 6.505777 5.547771 7.602115 6.796686 7.734584 38 H 6.919729 5.225748 7.767018 6.298203 7.501572 39 H 8.792643 6.997606 9.675238 8.071270 9.359612 40 H 11.137685 10.219850 12.371580 11.549119 12.566159 41 H 11.208173 9.474961 12.139391 10.552938 11.846583 42 H 9.168339 8.474601 10.279000 9.663496 10.509734 43 H 2.925932 4.318183 4.261151 5.319273 5.301285 44 H 9.617373 8.113448 10.319545 8.928716 10.008020 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302499 3.269918 0.000000 34 H 9.937605 2.607887 1.781051 0.000000 35 H 8.238949 3.058901 4.231625 4.727256 0.000000 36 H 9.973955 2.502295 4.707786 4.531772 1.776983 37 H 9.043437 2.480500 4.849414 4.872996 1.774874 38 H 8.666305 4.031617 2.575999 3.457049 3.462730 39 H 10.507099 4.290945 4.522607 4.588532 3.514738 40 H 13.922602 4.492900 6.144047 4.650467 6.467539 41 H 12.990132 5.778977 6.599614 6.129388 5.550860 42 H 11.779427 4.885487 3.598454 2.547988 6.810838 43 H 6.636511 5.149126 4.649644 5.350339 5.912325 44 H 10.981470 6.956384 4.760065 5.184858 7.099874 45 H 4.581505 6.841119 5.911980 7.062819 6.674327 46 H 4.600254 5.557912 4.405696 5.942678 3.805798 47 H 2.671529 8.953387 7.688214 9.097355 8.165965 48 H 2.673887 8.037979 6.623038 8.282054 6.066585 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969676 4.804740 0.000000 39 H 3.118174 4.670086 2.432359 0.000000 40 H 4.977639 6.169027 6.054524 4.949560 0.000000 41 H 4.493120 6.262729 4.787557 2.503785 4.296846 42 H 6.390148 7.160934 4.508423 5.347943 4.604140 43 H 6.817051 5.601259 6.642726 8.325664 9.336505 44 H 7.238828 8.323605 3.674287 4.678568 7.084058 45 H 7.987601 6.718167 7.449228 9.299774 11.177812 46 H 5.511996 4.933250 4.312645 5.976707 9.459296 47 H 9.717386 8.516766 8.798560 10.733986 13.276858 48 H 7.828220 7.209827 6.383644 8.044728 11.889717 41 42 43 44 45 41 H 0.000000 42 H 6.216120 0.000000 43 H 10.467254 7.585159 0.000000 44 H 5.802071 4.162224 9.279739 0.000000 45 H 11.648123 9.216763 2.267009 10.098632 0.000000 46 H 8.453409 7.915326 4.784089 7.358510 4.293678 47 H 13.191752 11.096605 4.714174 11.250850 2.456485 48 H 10.495471 10.065929 6.340638 8.890894 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757727 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1738447832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 625. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1327 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 625. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3153 597. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000138 -0.000000746 -0.000000477 2 9 0.000000121 -0.000000897 -0.000000226 3 9 0.000000036 0.000000131 -0.000000278 4 8 0.000000024 0.000000471 0.000000227 5 7 -0.000000072 -0.000000498 0.000000756 6 7 0.000000001 0.000000032 -0.000000355 7 7 0.000000142 0.000000415 0.000001600 8 7 0.000000223 -0.000000049 0.000001920 9 7 -0.000000120 0.000001128 0.000000263 10 6 -0.000000065 -0.000000024 -0.000000080 11 6 0.000000119 -0.000000223 -0.000000632 12 6 -0.000000035 -0.000000566 0.000000396 13 6 0.000000036 -0.000000023 0.000000078 14 6 0.000000095 0.000000393 -0.000000860 15 6 0.000000137 -0.000000370 -0.000000656 16 6 0.000000124 -0.000000365 -0.000000425 17 6 -0.000000046 0.000000460 -0.000000031 18 6 0.000000143 -0.000000124 -0.000000346 19 6 -0.000000049 -0.000000405 -0.000000368 20 6 0.000000048 0.000000535 -0.000000091 21 6 -0.000000378 -0.000000809 0.000000836 22 6 0.000000070 -0.000000934 -0.000000606 23 6 0.000000023 0.000000050 -0.000000079 24 6 -0.000000050 0.000000038 -0.000000283 25 6 -0.000000787 -0.000000522 0.000000907 26 6 -0.000000042 -0.000000186 -0.000000260 27 6 -0.000000018 0.000000484 0.000000016 28 6 0.000000085 0.000000122 -0.000000186 29 6 -0.000000113 0.000000825 0.000000019 30 6 -0.000000097 0.000000584 0.000000077 31 6 0.000000125 0.000000941 0.000000132 32 1 0.000000082 -0.000000499 -0.000000688 33 1 -0.000000039 -0.000000490 0.000000411 34 1 0.000000030 -0.000000830 0.000000250 35 1 0.000000094 0.000000618 -0.000000772 36 1 0.000000135 0.000000399 -0.000000962 37 1 0.000000215 0.000000195 -0.000001300 38 1 -0.000000117 0.000000383 0.000000499 39 1 -0.000000081 0.000000799 0.000000087 40 1 0.000000105 -0.000000716 -0.000000398 41 1 -0.000000030 0.000000880 0.000000011 42 1 -0.000000080 -0.000001123 0.000000963 43 1 0.000000124 -0.000001083 -0.000000519 44 1 -0.000000289 0.000000303 0.000001833 45 1 0.000000093 -0.000000564 -0.000000402 46 1 -0.000000025 0.000000712 -0.000000036 47 1 0.000000036 -0.000000068 -0.000000163 48 1 -0.000000070 0.000001216 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 RMS 0.000000524 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 0.000000057 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= -6.09D-11 DEPred=-1.38D-11 R= 4.42D+00 Trust test= 4.42D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-8.65892660D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390887D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 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-0.00000 0.00000 -0.00000 -0.00000 -3.13561 D102 0.01473 -0.00000 0.00000 -0.00000 -0.00000 0.01473 D103 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13048 -0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.374755D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740237 -1.726698 2.571941 2 9 0 -3.562987 -1.071734 1.753727 3 9 0 -7.004183 -1.083837 -1.411515 4 8 0 -0.860876 0.258442 -1.269399 5 7 0 -2.103455 2.031832 0.710595 6 7 0 1.541898 -1.033026 0.241345 7 7 0 -1.798970 2.729507 -0.403071 8 7 0 -3.482909 3.731111 0.711426 9 7 0 8.620918 0.986182 -1.665605 10 6 0 -1.547674 -0.221123 -0.144933 11 6 0 -0.889165 -1.576758 0.259134 12 6 0 -1.407283 0.798721 1.007987 13 6 0 -3.027265 -0.455955 -0.471874 14 6 0 -0.801476 -2.524461 -0.938168 15 6 0 0.471843 -1.400753 0.874601 16 6 0 -3.961824 -0.867184 0.477989 17 6 0 -3.505983 -0.269874 -1.770083 18 6 0 2.641014 -0.979570 1.066899 19 6 0 -5.299323 -1.084675 0.194697 20 6 0 -4.839756 -0.476107 -2.105842 21 6 0 -3.110434 2.639867 1.357022 22 6 0 2.392179 -1.322855 2.372488 23 6 0 -5.716752 -0.880303 -1.111869 24 6 0 3.933578 -0.568407 0.501217 25 6 0 -2.655873 3.736680 -0.357976 26 6 0 5.117455 -0.612709 1.250854 27 6 0 3.990431 -0.117248 -0.824689 28 6 0 6.322809 -0.213591 0.698912 29 6 0 5.191551 0.283485 -1.386929 30 6 0 6.367429 0.238919 -0.627064 31 6 0 7.609991 0.650987 -1.200519 32 1 0 -1.538707 -2.019641 1.021256 33 1 0 -0.345901 1.022475 1.144176 34 1 0 -1.815378 0.405585 1.939303 35 1 0 -0.137763 -2.106974 -1.696575 36 1 0 -1.789391 -2.680575 -1.379119 37 1 0 -0.406950 -3.493542 -0.621798 38 1 0 -1.036873 1.216813 -1.329800 39 1 0 -2.794836 0.038118 -2.528389 40 1 0 -5.988626 -1.401965 0.967895 41 1 0 -5.200507 -0.328858 -3.117468 42 1 0 -3.527708 2.261418 2.279965 43 1 0 3.074636 -1.355117 3.209628 44 1 0 -2.674837 4.499370 -1.124193 45 1 0 5.104025 -0.969951 2.275525 46 1 0 3.073669 -0.085966 -1.403047 47 1 0 7.234560 -0.252405 1.285442 48 1 0 5.227040 0.633165 -2.413326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429017 0.000000 3 F 8.732539 4.675546 0.000000 4 O 4.610882 4.267325 6.289844 0.000000 5 N 5.067321 3.584757 6.182870 2.934159 0.000000 6 N 2.560374 5.324345 8.704598 3.118262 4.785619 7 N 5.929252 4.713063 6.530910 2.781493 1.348967 8 N 7.147319 4.915295 6.331664 4.781020 2.188708 9 N 9.349954 12.820858 15.763671 9.517930 11.034124 10 C 3.857810 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104542 6.358261 2.388550 3.834090 12 C 3.665452 2.949879 6.381480 2.403528 1.446949 13 C 5.007362 2.370545 4.134372 2.416537 2.905296 14 C 3.915886 4.121002 6.385376 2.803175 5.017307 15 C 1.749067 4.142580 7.824175 3.020894 4.294380 16 C 5.218503 1.352190 3.587912 3.733133 3.451368 17 C 6.245469 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242585 9.959078 4.387960 5.630762 19 C 6.522252 2.333582 2.342320 4.862855 4.493589 20 C 7.387960 4.108671 2.352906 4.131669 4.659337 21 C 5.947318 3.760075 6.057396 4.198784 1.342230 22 C 1.712244 5.992489 10.132493 5.132855 5.850345 23 C 7.481948 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617126 11.115702 5.177408 6.576538 25 C 7.068697 5.329446 6.576863 4.018812 2.086508 26 C 4.705983 8.707104 12.419511 6.546068 7.708892 27 C 4.969022 8.038246 11.052610 4.886112 6.641618 28 C 6.079707 9.978879 13.521093 7.463403 8.720320 29 C 6.287104 9.399057 12.272168 6.053620 7.789315 30 C 6.764803 10.295588 13.459756 7.256815 8.761263 31 C 8.190138 11.684639 14.718295 8.480237 9.995505 32 H 2.772008 2.352180 6.055207 3.300942 4.102425 33 H 3.282707 3.886760 7.436452 2.583464 2.072628 34 H 3.387925 2.295876 6.353743 3.350894 2.058493 35 H 4.374439 4.970761 6.948078 2.510093 5.175725 36 H 4.787460 3.943188 5.453868 3.084153 5.164525 37 H 3.825930 4.633449 7.067801 3.834425 5.931539 38 H 5.200573 4.596394 6.395971 0.976267 2.442348 39 H 6.451719 4.489805 4.497199 2.318146 3.865737 40 H 6.925028 2.571052 2.606560 5.835774 5.191505 41 H 8.343606 5.192482 2.594902 4.753176 5.460646 42 H 5.848562 3.374622 6.074836 4.870512 2.131696 43 H 2.448293 6.801323 11.091039 6.176853 6.673022 44 H 8.005502 6.333122 7.070926 4.614868 3.127565 45 H 4.438825 8.683302 12.657643 7.046664 7.962881 46 H 4.892590 7.414996 10.127138 3.951850 5.979562 47 H 6.782687 10.838709 14.515738 8.504367 9.630509 48 H 7.110080 9.876011 12.391712 6.205780 8.090198 6 7 8 9 10 6 N 0.000000 7 N 5.072803 0.000000 8 N 6.940221 2.254099 0.000000 9 N 7.604354 10.639889 12.636753 0.000000 10 C 3.217740 2.972541 4.483150 10.352309 0.000000 11 C 2.491190 4.450863 5.924994 10.035685 1.560337 12 C 3.555377 2.423311 3.604869 10.380176 1.545644 13 C 4.660358 3.414763 4.374852 11.797666 1.533370 14 C 3.017785 5.374523 7.003101 10.081432 2.547822 15 C 1.296632 4.883450 6.480950 8.863269 2.551358 16 C 5.511302 4.288402 4.629058 12.897882 2.575567 17 C 5.487198 3.711993 4.708109 12.192223 2.545282 18 C 1.375665 5.969215 7.734295 6.862216 4.425934 19 C 6.841575 5.211312 5.172829 14.195855 3.864704 20 C 6.822386 4.735163 5.242014 13.547024 3.840310 21 C 6.031506 2.196793 1.321494 12.226838 3.589338 22 C 2.312736 6.456864 7.925803 7.773998 4.803506 23 C 7.385290 5.374210 5.438713 14.469249 4.330207 24 C 2.450213 6.675035 8.575216 5.392867 5.530122 25 C 6.382050 1.323146 1.351902 11.680803 4.115543 26 C 3.739035 7.857659 9.650182 4.830780 6.820961 27 C 2.823189 6.465210 8.545193 4.833850 5.580634 28 C 4.872162 8.708587 10.569434 3.508803 7.915595 29 C 4.207666 7.471171 9.567417 3.511695 6.871270 30 C 5.065346 8.540683 10.536418 2.591367 7.943107 31 C 6.460390 9.668750 11.670267 1.162168 9.259464 32 H 3.327431 4.964963 6.078410 10.930333 2.143536 33 H 2.933253 2.723846 4.167109 9.396810 2.156988 34 H 4.027898 3.299636 3.917584 11.056615 2.192822 35 H 2.780317 5.274875 7.146447 9.288868 2.819907 36 H 4.054356 5.497431 6.953279 11.040911 2.762344 37 H 3.255328 6.380587 7.964585 10.132120 3.498197 38 H 3.765678 1.930767 4.058495 9.666379 1.931964 39 H 5.256048 3.571036 4.960650 11.487500 2.702495 40 H 7.574482 6.041674 5.717768 15.035868 4.728089 41 H 7.565547 5.319022 5.839000 13.959549 4.710706 42 H 6.380457 3.225883 2.149958 12.836778 3.995457 43 H 3.356148 7.313534 8.666725 7.746665 5.822781 44 H 7.088932 2.102278 2.147719 11.841862 4.951010 45 H 4.102513 8.277210 9.913719 5.632717 7.117897 46 H 2.438703 5.715720 7.875899 5.656007 4.791444 47 H 5.840027 9.661653 11.448232 3.487802 8.898010 48 H 4.837742 7.602670 9.758307 3.493153 7.195288 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074131 0.000000 15 C 1.504035 2.895961 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839253 4.483235 17 C 3.559972 3.641991 1.396117 3.617955 4.908802 18 C 3.670325 4.422047 5.896727 4.272905 2.218035 19 C 4.437994 4.399613 2.449868 4.856645 5.819668 20 C 4.734101 4.806556 2.440365 4.676209 6.160446 21 C 4.890738 2.532265 3.596650 6.104872 5.421443 22 C 3.911260 4.560577 6.181608 4.754338 2.436683 23 C 5.066586 5.087674 2.796963 5.185881 6.520401 24 C 4.932974 5.536304 7.029430 5.321533 3.579920 25 C 5.633357 3.472238 4.210593 6.555707 6.139631 26 C 6.163796 6.680069 8.326393 6.593963 4.726975 27 C 5.207236 5.773476 7.034718 5.363760 4.112838 28 C 7.352837 7.802220 9.426207 7.666524 5.972774 29 C 6.568496 7.038871 8.302592 6.633424 5.497893 30 C 7.532608 7.964478 9.421635 7.689359 6.300909 31 C 8.906688 9.284964 10.719490 8.994725 7.711610 32 H 1.094934 2.821456 2.624949 2.153531 2.108754 33 H 2.799009 1.093227 3.462237 4.138171 2.571656 34 H 2.758718 1.090160 2.832789 4.230012 3.102874 35 H 2.161141 4.167661 3.546121 1.090867 2.735199 36 H 2.170873 4.236718 2.702658 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769074 3.739955 39 H 3.742952 3.874245 2.127765 3.615120 4.931722 40 H 5.151446 5.082649 3.426008 5.639113 6.461142 41 H 5.616614 5.716586 3.426120 5.377871 7.018627 42 H 5.077132 2.872910 3.899638 6.379135 5.602049 43 H 4.946339 5.438184 7.182976 5.796190 3.496994 44 H 6.482403 4.455074 5.010486 7.271746 6.979128 45 H 6.352352 6.865274 8.598271 6.900671 4.858527 46 H 4.548556 5.164755 6.182667 4.602077 3.699439 47 H 8.294705 8.709954 10.413195 8.642022 6.871815 48 H 7.030915 7.466394 8.549209 6.963454 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630001 6.807180 0.000000 19 C 1.384363 2.782145 7.988789 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714428 4.289736 6.801739 4.473751 4.969032 22 C 6.646060 7.284090 1.372708 7.997419 8.548293 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901087 7.784278 1.469617 9.252403 9.152960 25 C 4.857974 4.332344 7.233968 5.526187 5.056872 26 C 9.115667 9.143701 2.510216 10.480815 10.508669 27 C 8.093067 7.557333 2.478433 9.395456 8.929857 28 C 10.307748 10.134311 3.778591 11.665633 11.512534 29 C 9.412026 8.723538 3.757901 10.697282 10.085680 30 C 10.446916 9.952367 4.270877 11.770314 11.326917 31 C 11.791062 11.168584 5.700055 13.099983 12.533402 32 H 2.737661 3.837112 4.307424 3.962271 4.801892 33 H 4.133946 4.488784 3.596641 5.466075 5.744832 34 H 2.891817 4.132061 4.747544 4.171618 5.127128 35 H 4.570475 3.837348 4.077920 5.591396 4.993592 36 H 3.384774 2.985133 5.338999 4.164543 3.833084 37 H 4.554604 4.616774 4.296724 5.514039 5.563908 38 H 4.020756 2.915576 4.908678 5.078328 4.234399 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640539 1.083350 3.409542 41 H 3.840761 2.165719 8.911891 3.398744 1.084071 42 H 3.636445 4.776065 7.073095 4.322419 5.333930 43 H 7.563841 8.323450 2.218187 8.904277 9.574157 44 H 5.746584 4.884021 7.942162 6.309434 5.514153 45 H 9.242906 9.538830 2.743591 10.610026 10.877455 46 H 7.324395 6.592446 2.662020 8.582378 7.954146 47 H 11.242283 11.166727 4.655877 12.608752 12.543523 48 H 9.749152 8.803120 4.626057 10.979849 10.132395 21 22 23 24 25 21 C 0.000000 22 C 6.856608 0.000000 23 C 5.027914 8.836931 0.000000 24 C 7.787396 2.539047 9.789188 0.000000 25 C 2.085868 7.650958 5.590516 7.917882 0.000000 26 C 8.848089 3.031419 11.092074 1.401956 9.051527 27 C 7.923625 3.772246 9.741362 1.401714 7.697009 28 C 9.877318 4.413749 12.193214 2.423510 9.866022 29 C 9.055648 4.954799 10.973656 2.423491 8.635124 30 C 9.976524 5.219106 12.145580 2.801503 9.681256 31 C 11.199294 6.624802 13.414723 4.230702 10.752644 32 H 4.928903 4.214642 4.827460 5.685282 6.023751 33 H 3.209969 3.808728 6.128323 4.610667 3.867730 34 H 2.647307 4.569320 5.117018 6.005602 4.132810 35 H 6.379163 4.855175 5.742100 4.875787 6.502386 36 H 6.126885 5.779575 4.328575 6.383518 6.555508 37 H 6.988795 4.638184 5.938281 5.353294 7.576501 38 H 3.680183 5.649358 5.132899 5.589725 3.148862 39 H 4.686697 7.264707 3.374555 7.403914 4.290614 40 H 4.977129 8.498060 2.161358 9.968086 6.266646 41 H 5.762187 9.422129 2.143135 9.827704 5.533404 42 H 1.081279 6.921028 5.115356 8.175735 3.145668 43 H 7.592571 1.080552 9.807614 2.948251 8.455349 44 H 3.131122 8.473472 6.180153 8.485014 1.081269 45 H 9.019521 2.736431 11.338945 2.163181 9.450064 46 H 7.300088 4.031004 8.831039 2.144392 6.966524 47 H 10.741939 5.077026 13.186274 3.407542 10.790472 48 H 9.367809 5.896310 11.124341 3.407547 8.717602 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131720 8.072742 7.510002 8.386003 33 H 5.703812 4.896854 6.796898 6.133187 6.987135 34 H 7.040956 6.451390 8.255425 7.757305 8.577433 35 H 6.207856 4.664889 7.145786 5.849083 6.997470 36 H 7.674461 6.346998 8.729950 7.584146 8.696134 37 H 6.505772 5.547745 7.602106 6.796659 7.734565 38 H 6.919731 5.225768 7.767024 6.298225 7.501587 39 H 8.792644 6.997613 9.675241 8.071277 9.359618 40 H 11.137685 10.219855 12.371581 11.549125 12.566164 41 H 11.208173 9.474965 12.139393 10.552943 11.846586 42 H 9.168343 8.474630 10.279012 9.663530 10.509760 43 H 2.925932 4.318184 4.261151 5.319275 5.301287 44 H 9.617380 8.113487 10.319561 8.928761 10.008054 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302519 3.269919 0.000000 34 H 9.937620 2.607888 1.781051 0.000000 35 H 8.238940 3.058901 4.231624 4.727256 0.000000 36 H 9.973946 2.502294 4.707787 4.531775 1.776983 37 H 9.043416 2.480501 4.849413 4.872997 1.774873 38 H 8.666322 4.031617 2.575998 3.457050 3.462728 39 H 10.507106 4.290946 4.522607 4.588534 3.514736 40 H 13.922608 4.492899 6.144048 4.650469 6.467536 41 H 12.990136 5.778976 6.599614 6.129391 5.550856 42 H 11.779457 4.885483 3.598456 2.547988 6.810833 43 H 6.636512 5.149126 4.649636 5.350331 5.912329 44 H 10.981510 6.956382 4.760066 5.184858 7.099869 45 H 4.581505 6.841120 5.911972 7.062810 6.674335 46 H 4.600254 5.557910 4.405729 5.942702 3.805776 47 H 2.671529 8.953387 7.688216 9.097355 8.165966 48 H 2.673887 8.037977 6.623070 8.282079 6.066565 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969678 4.804738 0.000000 39 H 3.118177 4.670086 2.432359 0.000000 40 H 4.977639 6.169030 6.054523 4.949560 0.000000 41 H 4.493121 6.262729 4.787557 2.503785 4.296846 42 H 6.390144 7.160931 4.508421 5.347938 4.604131 43 H 6.817052 5.601261 6.642721 8.325662 9.336502 44 H 7.238827 8.323602 3.674286 4.678562 7.084052 45 H 7.987605 6.718172 7.449224 9.299774 11.177810 46 H 5.511980 4.933217 4.312674 5.976716 9.459303 47 H 9.717386 8.516760 8.798562 10.733987 13.276858 48 H 7.828203 7.209793 6.383673 8.044738 11.889725 41 42 43 44 45 41 H 0.000000 42 H 6.216113 0.000000 43 H 10.467251 7.585153 0.000000 44 H 5.802064 4.162224 9.279734 0.000000 45 H 11.648122 9.216755 2.267007 10.098625 0.000000 46 H 8.453415 7.915363 4.784090 7.358559 4.293677 47 H 13.191753 11.096612 4.714173 11.250860 2.456485 48 H 10.495477 10.065972 6.340640 8.890954 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757733 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1738693144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.89D-15 for 2619. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2253 2199. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2619. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3086 378. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000167 -0.000001216 -0.000000786 2 9 0.000000062 -0.000000877 -0.000000362 3 9 0.000000069 0.000000126 -0.000000242 4 8 -0.000000107 0.000000414 0.000000098 5 7 0.000000037 -0.000000262 0.000000831 6 7 0.000000028 -0.000000117 -0.000000367 7 7 -0.000000729 -0.000000459 0.000000606 8 7 -0.000000860 -0.000000902 0.000000963 9 7 -0.000000103 0.000001132 0.000000298 10 6 0.000000080 -0.000000022 0.000000028 11 6 0.000000117 -0.000000134 -0.000000461 12 6 -0.000000057 -0.000000343 0.000000358 13 6 0.000000057 0.000000023 -0.000000196 14 6 0.000000152 0.000000259 -0.000000916 15 6 0.000000057 -0.000000144 -0.000000421 16 6 -0.000000011 -0.000000464 -0.000000045 17 6 -0.000000042 0.000000467 -0.000000063 18 6 0.000000052 -0.000000389 -0.000000392 19 6 0.000000111 -0.000000377 -0.000000252 20 6 -0.000000049 0.000000501 -0.000000037 21 6 0.000000153 -0.000000568 0.000001381 22 6 0.000000135 -0.000000551 -0.000000428 23 6 0.000000006 0.000000116 -0.000000317 24 6 0.000000077 0.000000006 -0.000000209 25 6 0.000000611 0.000000553 0.000002238 26 6 0.000000127 -0.000000178 -0.000000284 27 6 -0.000000016 0.000000586 -0.000000142 28 6 -0.000000032 0.000000059 -0.000000091 29 6 -0.000000041 0.000000840 0.000000078 30 6 -0.000000026 0.000000601 0.000000026 31 6 -0.000000070 0.000000914 0.000000128 32 1 0.000000156 -0.000000477 -0.000000730 33 1 -0.000000078 -0.000000442 0.000000437 34 1 -0.000000023 -0.000000856 0.000000215 35 1 0.000000089 0.000000648 -0.000000762 36 1 0.000000109 0.000000430 -0.000000955 37 1 0.000000165 0.000000223 -0.000001281 38 1 -0.000000097 0.000000476 0.000000538 39 1 -0.000000020 0.000000794 0.000000107 40 1 0.000000085 -0.000000725 -0.000000391 41 1 -0.000000034 0.000000878 0.000000001 42 1 -0.000000140 -0.000001063 0.000001018 43 1 0.000000131 -0.000001016 -0.000000524 44 1 -0.000000308 0.000000232 0.000001774 45 1 0.000000086 -0.000000578 -0.000000421 46 1 -0.000000023 0.000000715 -0.000000047 47 1 0.000000033 -0.000000075 -0.000000181 48 1 -0.000000087 0.000001239 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002238 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000565 RMS 0.000000072 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= 2.64D-11 DEPred=-1.37D-11 R=-1.92D+00 Trust test=-1.92D+00 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.47474978D-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= 2.34390889D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 -0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 -0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 -0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 -0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94473 0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93100 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 -0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 -0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05250 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 -0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 -0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92864 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 -0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 0.00000 0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00001 0.00001 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12695 D3 -0.00466 -0.00000 0.00000 -0.00001 -0.00001 -0.00466 D4 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D5 -2.79238 -0.00000 0.00000 0.00000 0.00000 -2.79238 D6 -0.71241 0.00000 0.00000 0.00000 0.00000 -0.71241 D7 1.41114 0.00000 0.00000 0.00000 0.00000 1.41114 D8 3.10117 0.00000 0.00000 0.00001 0.00001 3.10118 D9 0.00207 0.00000 0.00000 0.00001 0.00001 0.00208 D10 -0.99656 0.00000 0.00000 0.00001 0.00001 -0.99655 D11 1.08634 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-0.00339 D121 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.362428D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740242 -1.726734 2.571937 2 9 0 -3.562987 -1.071724 1.753732 3 9 0 -7.004188 -1.083825 -1.411504 4 8 0 -0.860875 0.258424 -1.269406 5 7 0 -2.103441 2.031832 0.710580 6 7 0 1.541893 -1.033033 0.241348 7 7 0 -1.798957 2.729495 -0.403093 8 7 0 -3.482881 3.731121 0.711406 9 7 0 8.620901 0.986233 -1.665591 10 6 0 -1.547673 -0.221131 -0.144936 11 6 0 -0.889169 -1.576768 0.259138 12 6 0 -1.407276 0.798718 1.007978 13 6 0 -3.027265 -0.455959 -0.471873 14 6 0 -0.801486 -2.524477 -0.938158 15 6 0 0.471840 -1.400767 0.874603 16 6 0 -3.961825 -0.867179 0.477994 17 6 0 -3.505984 -0.269882 -1.770082 18 6 0 2.641012 -0.979583 1.066899 19 6 0 -5.299326 -1.084663 0.194705 20 6 0 -4.839759 -0.476110 -2.105838 21 6 0 -3.110410 2.639880 1.357010 22 6 0 2.392181 -1.322880 2.372486 23 6 0 -5.716755 -0.880296 -1.111862 24 6 0 3.933574 -0.568409 0.501218 25 6 0 -2.655844 3.736682 -0.357994 26 6 0 5.117454 -0.612729 1.250847 27 6 0 3.990419 -0.117220 -0.824678 28 6 0 6.322805 -0.213597 0.698908 29 6 0 5.191536 0.283527 -1.386915 30 6 0 6.367417 0.238943 -0.627058 31 6 0 7.609976 0.651026 -1.200509 32 1 0 -1.538713 -2.019643 1.021264 33 1 0 -0.345893 1.022468 1.144167 34 1 0 -1.815374 0.405589 1.939296 35 1 0 -0.137770 -2.107000 -1.696567 36 1 0 -1.789403 -2.680586 -1.379109 37 1 0 -0.406968 -3.493560 -0.621783 38 1 0 -1.036867 1.216795 -1.329811 39 1 0 -2.794836 0.038101 -2.528391 40 1 0 -5.988629 -1.401946 0.967906 41 1 0 -5.200510 -0.328865 -3.117464 42 1 0 -3.527685 2.261441 2.279956 43 1 0 3.074640 -1.355146 3.209624 44 1 0 -2.674804 4.499367 -1.124216 45 1 0 5.104029 -0.969996 2.275510 46 1 0 3.073653 -0.085925 -1.403030 47 1 0 7.234559 -0.252425 1.285432 48 1 0 5.227019 0.633230 -2.413304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429027 0.000000 3 F 8.732544 4.675545 0.000000 4 O 4.610894 4.267326 6.289842 0.000000 5 N 5.067346 3.584759 6.182869 2.934159 0.000000 6 N 2.560373 5.324341 8.704597 3.118258 4.785608 7 N 5.929276 4.713063 6.530905 2.781490 1.348967 8 N 7.147344 4.915301 6.331670 4.781021 2.188708 9 N 9.349953 12.820846 15.763664 9.517917 11.034082 10 C 3.857822 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104542 6.358261 2.388551 3.834090 12 C 3.665475 2.949880 6.381479 2.403529 1.446949 13 C 5.007370 2.370545 4.134372 2.416536 2.905296 14 C 3.915876 4.121002 6.385377 2.803175 5.017307 15 C 1.749067 4.142580 7.824176 3.020897 4.294381 16 C 5.218511 1.352190 3.587912 3.733132 3.451369 17 C 6.245476 3.614341 3.609503 2.743426 3.663153 18 C 2.536987 6.242583 9.959078 4.387960 5.630757 19 C 6.522259 2.333582 2.342320 4.862854 4.493589 20 C 7.387966 4.108672 2.352906 4.131668 4.659336 21 C 5.947343 3.760082 6.057404 4.198786 1.342230 22 C 1.712244 5.992492 10.132495 5.132861 5.850354 23 C 7.481954 3.589845 1.337420 4.990098 4.985761 24 C 3.978311 7.617122 11.115700 5.177403 6.576521 25 C 7.068720 5.329453 6.576874 4.018814 2.086508 26 C 4.705983 8.707103 12.419511 6.546068 7.708886 27 C 4.969022 8.038235 11.052605 4.886097 6.641579 28 C 6.079707 9.978874 13.521090 7.463399 8.720305 29 C 6.287104 9.399045 12.272161 6.053603 7.789271 30 C 6.764803 10.295579 13.459751 7.256803 8.761231 31 C 8.190137 11.684628 14.718288 8.480224 9.995467 32 H 2.772005 2.352180 6.055207 3.300943 4.102425 33 H 3.282732 3.886760 7.436451 2.583467 2.072628 34 H 3.387950 2.295875 6.353739 3.350895 2.058493 35 H 4.374429 4.970762 6.948082 2.510095 5.175726 36 H 4.787452 3.943188 5.453868 3.084149 5.164523 37 H 3.825913 4.633445 7.067799 3.834427 5.931540 38 H 5.200588 4.596395 6.395971 0.976268 2.442347 39 H 6.451725 4.489805 4.497199 2.318144 3.865736 40 H 6.925034 2.571052 2.606559 5.835774 5.191505 41 H 8.343612 5.192482 2.594902 4.753174 5.460645 42 H 5.848588 3.374633 6.074846 4.870516 2.131697 43 H 2.448293 6.801327 11.091042 6.176860 6.673033 44 H 8.005524 6.333128 7.070935 4.614869 3.127565 45 H 4.438825 8.683305 12.657644 7.046668 7.962890 46 H 4.892589 7.414981 10.127130 3.951828 5.979511 47 H 6.782687 10.838707 14.515736 8.504365 9.630500 48 H 7.110079 9.875995 12.391703 6.205758 8.090141 6 7 8 9 10 6 N 0.000000 7 N 5.072791 0.000000 8 N 6.940208 2.254099 0.000000 9 N 7.604354 10.639845 12.636695 0.000000 10 C 3.217735 2.972538 4.483152 10.352295 0.000000 11 C 2.491190 4.450861 5.924996 10.035686 1.560337 12 C 3.555367 2.423311 3.604869 10.380148 1.545644 13 C 4.660355 3.414760 4.374857 11.797654 1.533371 14 C 3.017792 5.374520 7.003103 10.081449 2.547822 15 C 1.296632 4.883451 6.480952 8.863269 2.551359 16 C 5.511299 4.288399 4.629064 12.897871 2.575567 17 C 5.487195 3.711988 4.708115 12.192213 2.545282 18 C 1.375665 5.969210 7.734286 6.862215 4.425932 19 C 6.841573 5.211309 5.172836 14.195845 3.864705 20 C 6.822385 4.735157 5.242020 13.547016 3.840311 21 C 6.031494 2.196794 1.321494 12.226787 3.589342 22 C 2.312736 6.456874 7.925810 7.773997 4.803510 23 C 7.385288 5.374205 5.438719 14.469240 4.330207 24 C 2.450213 6.675018 8.575194 5.392867 5.530116 25 C 6.382037 1.323146 1.351902 11.680742 4.115547 26 C 3.739035 7.857654 9.650171 4.830780 6.820959 27 C 2.823190 6.465168 8.545145 4.833850 5.580619 28 C 4.872161 8.708572 10.569411 3.508802 7.915589 29 C 4.207667 7.471122 9.567360 3.511695 6.871253 30 C 5.065346 8.540649 10.536374 2.591367 7.943095 31 C 6.460390 9.668709 11.670214 1.162168 9.259451 32 H 3.327432 4.964961 6.078413 10.930335 2.143536 33 H 2.933242 2.723848 4.167107 9.396778 2.156988 34 H 4.027891 3.299636 3.917584 11.056590 2.192821 35 H 2.780321 5.274874 7.146451 9.288884 2.819908 36 H 4.054361 5.497424 6.953281 11.040926 2.762342 37 H 3.255341 6.380585 7.964587 10.132152 3.498196 38 H 3.765670 1.930763 4.058496 9.666353 1.931964 39 H 5.256044 3.571031 4.960654 11.487490 2.702494 40 H 7.574480 6.041671 5.717774 15.035859 4.728090 41 H 7.565546 5.319016 5.839005 13.959542 4.710706 42 H 6.380447 3.225884 2.149958 12.836729 3.995461 43 H 3.356149 7.313547 8.666735 7.746663 5.822786 44 H 7.088918 2.102278 2.147719 11.841796 4.951012 45 H 4.102512 8.277220 9.913726 5.632716 7.117900 46 H 2.438705 5.715663 7.875839 5.656007 4.791424 47 H 5.840026 9.661645 11.448217 3.487801 8.898007 48 H 4.837743 7.602606 9.758233 3.493153 7.195268 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074131 0.000000 15 C 1.504035 2.895963 3.866446 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839253 4.483236 17 C 3.559972 3.641991 1.396117 3.617956 4.908803 18 C 3.670325 4.422043 5.896725 4.272908 2.218035 19 C 4.437995 4.399612 2.449868 4.856645 5.819668 20 C 4.734102 4.806555 2.440365 4.676209 6.160447 21 C 4.890741 2.532265 3.596657 6.104876 5.421445 22 C 3.911260 4.560585 6.181612 4.754336 2.436683 23 C 5.066586 5.087673 2.796963 5.185882 6.520402 24 C 4.932975 5.536291 7.029426 5.321541 3.579921 25 C 5.633360 3.472238 4.210601 6.555711 6.139633 26 C 6.163796 6.680066 8.326392 6.593965 4.726975 27 C 5.207237 5.773446 7.034707 5.363778 4.112839 28 C 7.352837 7.802209 9.426202 7.666530 5.972774 29 C 6.568498 7.038839 8.302580 6.633444 5.497893 30 C 7.532609 7.964455 9.421626 7.689373 6.300909 31 C 8.906689 9.284938 10.719479 8.994740 7.711610 32 H 1.094934 2.821456 2.624949 2.153531 2.108753 33 H 2.799009 1.093227 3.462237 4.138171 2.571657 34 H 2.758717 1.090160 2.832787 4.230012 3.102876 35 H 2.161141 4.167662 3.546124 1.090867 2.735198 36 H 2.170873 4.236716 2.702655 1.093063 3.439531 37 H 2.163939 4.698977 4.014405 1.093096 2.718687 38 H 3.217230 2.403591 2.737855 3.769074 3.739956 39 H 3.742951 3.874244 2.127765 3.615120 4.931722 40 H 5.151447 5.082649 3.426008 5.639114 6.461143 41 H 5.616615 5.716585 3.426120 5.377872 7.018628 42 H 5.077136 2.872911 3.899647 6.379140 5.602052 43 H 4.946339 5.438194 7.182980 5.796188 3.496994 44 H 6.482405 4.455074 5.010492 7.271748 6.979128 45 H 6.352351 6.865281 8.598273 6.900666 4.858526 46 H 4.548558 5.164716 6.182652 4.602103 3.699440 47 H 8.294705 8.709948 10.413193 8.642025 6.871814 48 H 7.030917 7.466353 8.549193 6.963479 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.630000 6.807180 0.000000 19 C 1.384363 2.782145 7.988788 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714436 4.289743 6.801731 4.473759 4.969040 22 C 6.646062 7.284093 1.372708 7.997421 8.548296 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901083 7.784275 1.469617 9.252399 9.152957 25 C 4.857983 4.332354 7.233959 5.526196 5.056883 26 C 9.115665 9.143699 2.510216 10.480814 10.508668 27 C 8.093057 7.557324 2.478433 9.395448 8.929850 28 C 10.307744 10.134307 3.778591 11.665629 11.512531 29 C 9.412014 8.723527 3.757901 10.697272 10.085672 30 C 10.446908 9.952359 4.270877 11.770306 11.326910 31 C 11.791051 11.168574 5.700055 13.099974 12.533394 32 H 2.737661 3.837112 4.307425 3.962272 4.801892 33 H 4.133946 4.488784 3.596635 5.466075 5.744832 34 H 2.891815 4.132059 4.747542 4.171615 5.127125 35 H 4.570478 3.837352 4.077921 5.591398 4.993597 36 H 3.384774 2.985130 5.339002 4.164543 3.833083 37 H 4.554601 4.616772 4.296732 5.514036 5.563907 38 H 4.020757 2.915577 4.908675 5.078328 4.234400 39 H 3.349589 1.084259 6.596229 3.866306 2.150506 40 H 2.152655 3.865446 8.640538 1.083350 3.409542 41 H 3.840761 2.165719 8.911891 3.398744 1.084071 42 H 3.636455 4.776073 7.073087 4.322429 5.333940 43 H 7.563845 8.323454 2.218187 8.904280 9.574161 44 H 5.746591 4.884029 7.942152 6.309442 5.514162 45 H 9.242908 9.538831 2.743590 10.610028 10.877457 46 H 7.324381 6.592434 2.662021 8.582366 7.954136 47 H 11.242281 11.166724 4.655877 12.608750 12.543521 48 H 9.749137 8.803106 4.626057 10.979836 10.132384 21 22 23 24 25 21 C 0.000000 22 C 6.856615 0.000000 23 C 5.027922 8.836934 0.000000 24 C 7.787375 2.539047 9.789185 0.000000 25 C 2.085868 7.650963 5.590527 7.917858 0.000000 26 C 8.848079 3.031419 11.092073 1.401956 9.051514 27 C 7.923581 3.772245 9.741355 1.401714 7.696958 28 C 9.877297 4.413749 12.193211 2.423510 9.865997 29 C 9.055597 4.954798 10.973648 2.423491 8.635064 30 C 9.976484 5.219105 12.145573 2.801503 9.681209 31 C 11.199247 6.624801 13.414715 4.230701 10.752588 32 H 4.928906 4.214641 4.827461 5.685283 6.023755 33 H 3.209966 3.808736 6.128322 4.610652 3.867728 34 H 2.647307 4.569329 5.117015 6.005592 4.132810 35 H 6.379168 4.855171 5.742104 4.875793 6.502391 36 H 6.126889 5.779573 4.328575 6.383524 6.555511 37 H 6.988798 4.638182 5.938279 5.353311 7.576505 38 H 3.680184 5.649364 5.132899 5.589714 3.148864 39 H 4.686702 7.264709 3.374555 7.403910 4.290623 40 H 4.977138 8.498062 2.161357 9.968083 6.266655 41 H 5.762194 9.422132 2.143135 9.827702 5.533415 42 H 1.081279 6.921035 5.115366 8.175716 3.145668 43 H 7.592579 1.080552 9.807617 2.948251 8.455357 44 H 3.131122 8.473477 6.180161 8.484990 1.081269 45 H 9.019527 2.736431 11.338947 2.163181 9.450068 46 H 7.300033 4.031003 8.831030 2.144392 6.966460 47 H 10.741925 5.077026 13.186272 3.407542 10.790454 48 H 9.367744 5.896309 11.124329 3.407547 8.717525 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807104 6.131722 8.072743 7.510004 8.386004 33 H 5.703807 4.896819 6.796886 6.133150 6.987108 34 H 7.040954 6.451365 8.255417 7.757278 8.577413 35 H 6.207856 4.664907 7.145790 5.849103 6.997482 36 H 7.674462 6.347013 8.729955 7.584163 8.696145 37 H 6.505780 5.547779 7.602120 6.796694 7.734591 38 H 6.919727 5.225740 7.767013 6.298194 7.501565 39 H 8.792642 6.997603 9.675236 8.071266 9.359609 40 H 11.137684 10.219847 12.371578 11.549116 12.566157 41 H 11.208172 9.474959 12.139390 10.552936 11.846581 42 H 9.168334 8.474589 10.278992 9.663482 10.509722 43 H 2.925932 4.318182 4.261151 5.319273 5.301285 44 H 9.617367 8.113433 10.319535 8.928697 10.008004 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302489 3.269918 0.000000 34 H 9.937597 2.607887 1.781051 0.000000 35 H 8.238953 3.058901 4.231625 4.727257 0.000000 36 H 9.973959 2.502295 4.707786 4.531772 1.776983 37 H 9.043446 2.480499 4.849414 4.872996 1.774874 38 H 8.666297 4.031617 2.575999 3.457049 3.462730 39 H 10.507096 4.290945 4.522607 4.588532 3.514739 40 H 13.922600 4.492900 6.144047 4.650467 6.467539 41 H 12.990130 5.778976 6.599614 6.129388 5.550860 42 H 11.779412 4.885489 3.598453 2.547988 6.810839 43 H 6.636511 5.149126 4.649646 5.350341 5.912324 44 H 10.981450 6.956385 4.760064 5.184858 7.099874 45 H 4.581505 6.841119 5.911980 7.062819 6.674326 46 H 4.600254 5.557912 4.405684 5.942669 3.805804 47 H 2.671529 8.953387 7.688210 9.097351 8.165966 48 H 2.673887 8.037980 6.623024 8.282043 6.066592 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969675 4.804739 0.000000 39 H 3.118173 4.670085 2.432359 0.000000 40 H 4.977640 6.169027 6.054524 4.949560 0.000000 41 H 4.493120 6.262728 4.787557 2.503785 4.296846 42 H 6.390149 7.160935 4.508423 5.347944 4.604142 43 H 6.817050 5.601258 6.642728 8.325665 9.336506 44 H 7.238828 8.323605 3.674287 4.678569 7.084060 45 H 7.987600 6.718168 7.449228 9.299774 11.177812 46 H 5.512001 4.933259 4.312635 5.976704 9.459292 47 H 9.717388 8.516770 8.798556 10.733984 13.276857 48 H 7.828225 7.209837 6.383633 8.044724 11.889713 41 42 43 44 45 41 H 0.000000 42 H 6.216122 0.000000 43 H 10.467254 7.585161 0.000000 44 H 5.802073 4.162224 9.279741 0.000000 45 H 11.648123 9.216761 2.267009 10.098630 0.000000 46 H 8.453407 7.915313 4.784089 7.358492 4.293678 47 H 13.191751 11.096598 4.714174 11.250841 2.456485 48 H 10.495468 10.065912 6.340638 8.890870 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757724 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1739282322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= 0.000001 -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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3041 223. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2729 1893. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000106 -0.000000573 -0.000000394 2 9 0.000000101 -0.000000890 -0.000000287 3 9 -0.000000002 0.000000119 -0.000000294 4 8 0.000000066 0.000000427 0.000000227 5 7 -0.000000195 -0.000000650 0.000000829 6 7 0.000000073 0.000000140 -0.000000371 7 7 0.000000552 0.000000714 0.000001834 8 7 0.000000717 0.000000108 0.000002151 9 7 -0.000000059 0.000001142 0.000000237 10 6 -0.000000111 -0.000000052 -0.000000095 11 6 0.000000077 -0.000000233 -0.000000645 12 6 -0.000000036 -0.000000633 0.000000371 13 6 -0.000000022 -0.000000034 0.000000103 14 6 0.000000071 0.000000366 -0.000000872 15 6 0.000000134 -0.000000517 -0.000000650 16 6 0.000000162 -0.000000350 -0.000000407 17 6 -0.000000009 0.000000465 0.000000020 18 6 0.000000130 -0.000000093 -0.000000299 19 6 -0.000000013 -0.000000408 -0.000000349 20 6 0.000000055 0.000000546 -0.000000118 21 6 -0.000000585 -0.000000823 0.000000675 22 6 0.000000068 -0.000001041 -0.000000668 23 6 0.000000034 0.000000041 -0.000000032 24 6 -0.000000035 0.000000064 -0.000000277 25 6 -0.000001457 -0.000000747 0.000000600 26 6 -0.000000032 -0.000000163 -0.000000286 27 6 0.000000028 0.000000485 0.000000011 28 6 0.000000075 0.000000153 -0.000000267 29 6 -0.000000026 0.000000815 0.000000062 30 6 -0.000000028 0.000000605 0.000000041 31 6 -0.000000131 0.000000859 0.000000242 32 1 0.000000104 -0.000000481 -0.000000688 33 1 0.000000021 -0.000000486 0.000000425 34 1 0.000000026 -0.000000835 0.000000248 35 1 0.000000105 0.000000624 -0.000000785 36 1 0.000000153 0.000000397 -0.000000957 37 1 0.000000219 0.000000200 -0.000001303 38 1 -0.000000130 0.000000413 0.000000486 39 1 -0.000000078 0.000000810 0.000000076 40 1 0.000000108 -0.000000720 -0.000000402 41 1 -0.000000039 0.000000884 -0.000000008 42 1 -0.000000050 -0.000001121 0.000000907 43 1 0.000000105 -0.000001097 -0.000000541 44 1 -0.000000253 0.000000294 0.000001849 45 1 0.000000096 -0.000000557 -0.000000400 46 1 -0.000000027 0.000000710 -0.000000046 47 1 0.000000011 -0.000000071 -0.000000166 48 1 -0.000000079 0.000001193 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002151 RMS 0.000000553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000755 RMS 0.000000098 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= 4.18D-11 DEPred=-2.36D-11 R=-1.77D+00 Trust test=-1.77D+00 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.72476753D-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= 2.34390887D-03 Quartic linear search produced a step of -0.82618. Iteration 1 RMS(Cart)= 0.00004387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 -0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 -0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 -0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 -0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 -0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 -0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 -0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 -0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 -0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 -0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 -0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 0.00000 -0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 -0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 -0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 -0.00000 0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 -0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 -0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 -0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 -0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 -0.00000 -0.00000 0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 -0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 -0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 -0.00000 -0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 -0.00000 -0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.157840D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726671 2.571945 2 9 0 -3.562991 -1.071734 1.753725 3 9 0 -7.004174 -1.083850 -1.411530 4 8 0 -0.860876 0.258464 -1.269387 5 7 0 -2.103473 2.031836 0.710610 6 7 0 1.541904 -1.033025 0.241344 7 7 0 -1.798990 2.729518 -0.403050 8 7 0 -3.482956 3.731091 0.711434 9 7 0 8.620935 0.986138 -1.665618 10 6 0 -1.547675 -0.221111 -0.144926 11 6 0 -0.889161 -1.576746 0.259134 12 6 0 -1.407292 0.798729 1.007998 13 6 0 -3.027263 -0.455948 -0.471873 14 6 0 -0.801467 -2.524440 -0.938174 15 6 0 0.471847 -1.400740 0.874602 16 6 0 -3.961824 -0.867184 0.477986 17 6 0 -3.505977 -0.269868 -1.770083 18 6 0 2.641020 -0.979563 1.066898 19 6 0 -5.299321 -1.084681 0.194688 20 6 0 -4.839748 -0.476108 -2.105848 21 6 0 -3.110469 2.639851 1.357031 22 6 0 2.392181 -1.322834 2.372491 23 6 0 -5.716745 -0.880310 -1.111879 24 6 0 3.933587 -0.568411 0.501214 25 6 0 -2.655905 3.736682 -0.357956 26 6 0 5.117460 -0.612699 1.250856 27 6 0 3.990445 -0.117277 -0.824700 28 6 0 6.322817 -0.213592 0.698911 29 6 0 5.191567 0.283447 -1.386943 30 6 0 6.367442 0.238894 -0.627073 31 6 0 7.610006 0.650952 -1.200530 32 1 0 -1.538701 -2.019637 1.021253 33 1 0 -0.345912 1.022492 1.144187 34 1 0 -1.815383 0.405587 1.939314 35 1 0 -0.137762 -2.106944 -1.696581 36 1 0 -1.789383 -2.680561 -1.379121 37 1 0 -0.406931 -3.493520 -0.621812 38 1 0 -1.036880 1.216833 -1.329785 39 1 0 -2.794828 0.038127 -2.528387 40 1 0 -5.988625 -1.401976 0.967884 41 1 0 -5.200495 -0.328860 -3.117475 42 1 0 -3.527747 2.261391 2.279967 43 1 0 3.074638 -1.355090 3.209632 44 1 0 -2.674873 4.499375 -1.124169 45 1 0 5.104026 -0.969921 2.275534 46 1 0 3.073685 -0.086004 -1.403062 47 1 0 7.234565 -0.252395 1.285446 48 1 0 5.227060 0.633109 -2.413345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429020 0.000000 3 F 8.732538 4.675546 0.000000 4 O 4.610874 4.267324 6.289843 0.000000 5 N 5.067311 3.584749 6.182867 2.934159 0.000000 6 N 2.560374 5.324354 8.704598 3.118269 4.785641 7 N 5.929242 4.713056 6.530907 2.781494 1.348967 8 N 7.147311 4.915273 6.331636 4.781015 2.188708 9 N 9.349954 12.820873 15.763675 9.517943 11.034169 10 C 3.857804 2.896538 5.667626 1.402176 2.473180 11 C 2.833110 3.104546 6.358259 2.388550 3.834090 12 C 3.665442 2.949877 6.381482 2.403527 1.446949 13 C 5.007358 2.370545 4.134372 2.416536 2.905292 14 C 3.915894 4.121005 6.385369 2.803174 5.017306 15 C 1.749068 4.142586 7.824175 3.020893 4.294385 16 C 5.218503 1.352190 3.587912 3.733132 3.451361 17 C 6.245465 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242594 9.959079 4.387962 5.630780 19 C 6.522253 2.333582 2.342320 4.862854 4.493584 20 C 7.387957 4.108671 2.352906 4.131669 4.659336 21 C 5.947309 3.760054 6.057377 4.198779 1.342230 22 C 1.712244 5.992495 10.132494 5.132851 5.850347 23 C 7.481947 3.589845 1.337420 4.990099 4.985759 24 C 3.978312 7.617138 11.115704 5.177414 6.576566 25 C 7.068687 5.329433 6.576852 4.018811 2.086508 26 C 4.705983 8.707113 12.419513 6.546071 7.708911 27 C 4.969022 8.038262 11.052614 4.886127 6.641664 28 C 6.079707 9.978890 13.521095 7.463409 8.720347 29 C 6.287105 9.399074 12.272172 6.053636 7.789365 30 C 6.764804 10.295603 13.459760 7.256826 8.761303 31 C 8.190138 11.684654 14.718299 8.480249 9.995548 32 H 2.772010 2.352187 6.055207 3.300943 4.102426 33 H 3.282699 3.886762 7.436452 2.583460 2.072628 34 H 3.387912 2.295878 6.353750 3.350894 2.058493 35 H 4.374449 4.970761 6.948063 2.510087 5.175721 36 H 4.787464 3.943188 5.453859 3.084159 5.164525 37 H 3.825942 4.633458 7.067799 3.834423 5.931539 38 H 5.200564 4.596391 6.395969 0.976267 2.442348 39 H 6.451713 4.489805 4.497198 2.318146 3.865740 40 H 6.925030 2.571051 2.606560 5.835773 5.191498 41 H 8.343602 5.192482 2.594902 4.753175 5.460647 42 H 5.848555 3.374595 6.074812 4.870506 2.131697 43 H 2.448292 6.801329 11.091040 6.176846 6.673021 44 H 8.005492 6.333110 7.070914 4.614868 3.127565 45 H 4.438825 8.683308 12.657643 7.046662 7.962887 46 H 4.892590 7.415014 10.127142 3.951872 5.979617 47 H 6.782687 10.838718 14.515739 8.504370 9.630530 48 H 7.110080 9.876029 12.391717 6.205800 8.090257 6 7 8 9 10 6 N 0.000000 7 N 5.072825 0.000000 8 N 6.940245 2.254099 0.000000 9 N 7.604354 10.639938 12.636824 0.000000 10 C 3.217749 2.972541 4.483142 10.352323 0.000000 11 C 2.491190 4.450864 5.924989 10.035685 1.560338 12 C 3.555396 2.423311 3.604869 10.380206 1.545644 13 C 4.660363 3.414761 4.374834 11.797676 1.533370 14 C 3.017776 5.374523 7.003090 10.081419 2.547822 15 C 1.296631 4.883455 6.480955 8.863269 2.551359 16 C 5.511309 4.288396 4.629034 12.897893 2.575566 17 C 5.487199 3.711994 4.708093 12.192229 2.545281 18 C 1.375665 5.969232 7.734320 6.862216 4.425939 19 C 6.841579 5.211307 5.172801 14.195864 3.864704 20 C 6.822386 4.735163 5.241993 13.547027 3.840310 21 C 6.031529 2.196794 1.321494 12.226897 3.589331 22 C 2.312736 6.456865 7.925812 7.773998 4.803504 23 C 7.385291 5.374207 5.438686 14.469255 4.330206 24 C 2.450213 6.675063 8.575256 5.392867 5.530131 25 C 6.382073 1.323146 1.351902 11.680864 4.115541 26 C 3.739036 7.857678 9.650215 4.830780 6.820966 27 C 2.823189 6.465260 8.545254 4.833850 5.580649 28 C 4.872162 8.708615 10.569478 3.508803 7.915603 29 C 4.207666 7.471225 9.567486 3.511695 6.871286 30 C 5.065346 8.540726 10.536478 2.591367 7.943119 31 C 6.460390 9.668797 11.670333 1.162168 9.259478 32 H 3.327430 4.964964 6.078404 10.930332 2.143537 33 H 2.933279 2.723843 4.167113 9.396844 2.156987 34 H 4.027913 3.299636 3.917584 11.056641 2.192824 35 H 2.780312 5.274871 7.146433 9.288859 2.819903 36 H 4.054351 5.497433 6.953266 11.040901 2.762346 37 H 3.255308 6.380587 7.964577 10.132089 3.498196 38 H 3.765692 1.930768 4.058492 9.666406 1.931964 39 H 5.256047 3.571041 4.960640 11.487504 2.702496 40 H 7.574487 6.041667 5.717737 15.035879 4.728088 41 H 7.565544 5.319024 5.838980 13.959550 4.710706 42 H 6.380479 3.225883 2.149958 12.836837 3.995448 43 H 3.356148 7.313532 8.666733 7.746666 5.822778 44 H 7.088955 2.102278 2.147719 11.841929 4.951008 45 H 4.102514 8.277215 9.913737 5.632717 7.117898 46 H 2.438703 5.715781 7.875966 5.656006 4.791464 47 H 5.840027 9.661674 11.448271 3.487802 8.898016 48 H 4.837742 7.602736 9.758387 3.493153 7.195308 11 12 13 14 15 11 C 0.000000 12 C 2.544040 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074128 0.000000 15 C 1.504035 2.895966 3.866445 2.483986 0.000000 16 C 3.161113 3.095450 1.394543 3.839252 4.483238 17 C 3.559969 3.641993 1.396117 3.617947 4.908799 18 C 3.670325 4.422061 5.896730 4.272901 2.218035 19 C 4.437995 4.399613 2.449868 4.856642 5.819670 20 C 4.734098 4.806558 2.440365 4.676199 6.160444 21 C 4.890734 2.532265 3.596635 6.104863 5.421448 22 C 3.911260 4.560577 6.181608 4.754340 2.436683 23 C 5.066584 5.087675 2.796963 5.185875 6.520401 24 C 4.932974 5.536324 7.029436 5.321524 3.579921 25 C 5.633356 3.472237 4.210586 6.555703 6.139636 26 C 6.163797 6.680082 8.326397 6.593960 4.726975 27 C 5.207235 5.773510 7.034729 5.363743 4.112838 28 C 7.352837 7.802238 9.426212 7.666518 5.972775 29 C 6.568495 7.038906 8.302604 6.633407 5.497893 30 C 7.532608 7.964506 9.421644 7.689347 6.300910 31 C 8.906688 9.284994 10.719500 8.994712 7.711610 32 H 1.094934 2.821459 2.624951 2.153531 2.108754 33 H 2.799014 1.093227 3.462236 4.138174 2.571664 34 H 2.758721 1.090160 2.832794 4.230014 3.102877 35 H 2.161141 4.167660 3.546112 1.090867 2.735202 36 H 2.170873 4.236720 2.702656 1.093063 3.439531 37 H 2.163939 4.698979 4.014407 1.093096 2.718682 38 H 3.217231 2.403591 2.737853 3.769072 3.739956 39 H 3.742948 3.874247 2.127766 3.615110 4.931718 40 H 5.151447 5.082649 3.426008 5.639112 6.461145 41 H 5.616611 5.716588 3.426120 5.377860 7.018623 42 H 5.077125 2.872910 3.899620 6.379123 5.602053 43 H 4.946339 5.438182 7.182975 5.796194 3.496994 44 H 6.482403 4.455073 5.010479 7.271741 6.979132 45 H 6.352353 6.865277 8.598272 6.900674 4.858528 46 H 4.548555 5.164796 6.182681 4.602054 3.699439 47 H 8.294705 8.709967 10.413199 8.642019 6.871815 48 H 7.030914 7.466435 8.549223 6.963432 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630007 6.807180 0.000000 19 C 1.384363 2.782145 7.988793 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714407 4.289724 6.801762 4.473729 4.969017 22 C 6.646062 7.284087 1.372708 7.997422 8.548290 23 C 2.368036 2.386078 8.637660 1.386769 1.385813 24 C 7.901095 7.784280 1.469617 9.252409 9.152961 25 C 4.857963 4.332340 7.233989 5.526174 5.056866 26 C 9.115672 9.143701 2.510216 10.480820 10.508668 27 C 8.093079 7.557339 2.478433 9.395466 8.929860 28 C 10.307755 10.134312 3.778591 11.665639 11.512534 29 C 9.412039 8.723544 3.757901 10.697292 10.085684 30 C 10.446927 9.952371 4.270877 11.770322 11.326919 31 C 11.791073 11.168589 5.700056 13.099992 12.533405 32 H 2.737665 3.837112 4.307425 3.962274 4.801891 33 H 4.133947 4.488783 3.596660 5.466076 5.744832 34 H 2.891822 4.132067 4.747555 4.171624 5.127134 35 H 4.570469 3.837332 4.077921 5.591387 4.993575 36 H 3.384772 2.985127 5.338996 4.164538 3.833076 37 H 4.554608 4.616768 4.296711 5.514042 5.563902 38 H 4.020754 2.915575 4.908686 5.078325 4.234398 39 H 3.349589 1.084259 6.596228 3.866306 2.150505 40 H 2.152655 3.865446 8.640545 1.083350 3.409542 41 H 3.840760 2.165719 8.911889 3.398744 1.084071 42 H 3.636419 4.776050 7.073118 4.322391 5.333912 43 H 7.563844 8.323446 2.218187 8.904279 9.574155 44 H 5.746573 4.884017 7.942182 6.309421 5.514146 45 H 9.242909 9.538828 2.743591 10.610029 10.877454 46 H 7.324409 6.592454 2.662020 8.582388 7.954150 47 H 11.242290 11.166727 4.655877 12.608757 12.543522 48 H 9.749167 8.803129 4.626057 10.979860 10.132400 21 22 23 24 25 21 C 0.000000 22 C 6.856616 0.000000 23 C 5.027894 8.836931 0.000000 24 C 7.787431 2.539048 9.789191 0.000000 25 C 2.085868 7.650961 5.590506 7.917916 0.000000 26 C 8.848117 3.031419 11.092075 1.401956 9.051552 27 C 7.923678 3.772246 9.741367 1.401714 7.697065 28 C 9.877355 4.413749 12.193217 2.423510 9.866057 29 C 9.055707 4.954799 10.973662 2.423491 8.635187 30 C 9.976575 5.219106 12.145585 2.801503 9.681308 31 C 11.199350 6.624802 13.414728 4.230702 10.752702 32 H 4.928897 4.214643 4.827461 5.685282 6.023750 33 H 3.209973 3.808732 6.128323 4.610693 3.867729 34 H 2.647308 4.569319 5.117025 6.005619 4.132810 35 H 6.379153 4.855182 5.742087 4.875784 6.502378 36 H 6.126874 5.779576 4.328567 6.383512 6.555505 37 H 6.988789 4.638184 5.938280 5.353273 7.576498 38 H 3.680181 5.649356 5.132897 5.589740 3.148862 39 H 4.686690 7.264702 3.374555 7.403914 4.290615 40 H 4.977105 8.498064 2.161358 9.968094 6.266632 41 H 5.762174 9.422125 2.143135 9.827703 5.533400 42 H 1.081279 6.921038 5.115332 8.175771 3.145668 43 H 7.592577 1.080552 9.807614 2.948252 8.455350 44 H 3.131122 8.473475 6.180141 8.485049 1.081269 45 H 9.019536 2.736430 11.338946 2.163181 9.450074 46 H 7.300148 4.031005 8.831046 2.144392 6.966590 47 H 10.741971 5.077025 13.186276 3.407542 10.790500 48 H 9.367878 5.896310 11.124348 3.407547 8.717679 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131719 8.072742 7.510001 8.386002 33 H 5.703829 4.896895 6.796920 6.133227 6.987167 34 H 7.040965 6.451418 8.255439 7.757335 8.577456 35 H 6.207859 4.664874 7.145785 5.849068 6.997462 36 H 7.674459 6.346986 8.729946 7.584133 8.696125 37 H 6.505759 5.547710 7.602088 6.796622 7.734537 38 H 6.919740 5.225797 7.767037 6.298256 7.501610 39 H 8.792642 6.997616 9.675240 8.071282 9.359620 40 H 11.137691 10.219865 12.371588 11.549136 12.566173 41 H 11.208170 9.474965 12.139391 10.552943 11.846586 42 H 9.168373 8.474681 10.279050 9.663587 10.509811 43 H 2.925931 4.318185 4.261151 5.319275 5.301287 44 H 9.617406 8.113545 10.319598 8.928828 10.008109 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302552 3.269924 0.000000 34 H 9.937645 2.607892 1.781051 0.000000 35 H 8.238930 3.058901 4.231626 4.727257 0.000000 36 H 9.973936 2.502291 4.707791 4.531777 1.776984 37 H 9.043386 2.480503 4.849416 4.873001 1.774873 38 H 8.666347 4.031618 2.575994 3.457051 3.462722 39 H 10.507109 4.290944 4.522606 4.588540 3.514716 40 H 13.922618 4.492903 6.144049 4.650474 6.467530 41 H 12.990137 5.778974 6.599613 6.129398 5.550836 42 H 11.779513 4.885475 3.598463 2.547988 6.810820 43 H 6.636513 5.149128 4.649636 5.350326 5.912337 44 H 10.981573 6.956381 4.760064 5.184858 7.099861 45 H 4.581505 6.841122 5.911977 7.062810 6.674344 46 H 4.600254 5.557908 4.405778 5.942737 3.805751 47 H 2.671529 8.953387 7.688233 9.097364 8.165969 48 H 2.673887 8.037975 6.623116 8.282114 6.066544 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969683 4.804736 0.000000 39 H 3.118173 4.670077 2.432360 0.000000 40 H 4.977634 6.169035 6.054521 4.949560 0.000000 41 H 4.493112 6.262721 4.787556 2.503784 4.296846 42 H 6.390127 7.160922 4.508418 5.347928 4.604100 43 H 6.817054 5.601264 6.642716 8.325656 9.336507 44 H 7.238824 8.323598 3.674286 4.678562 7.084037 45 H 7.987608 6.718170 7.449225 9.299770 11.177814 46 H 5.511963 4.933173 4.312713 5.976722 9.459314 47 H 9.717384 8.516747 8.798572 10.733986 13.276864 48 H 7.828187 7.209750 6.383712 8.044745 11.889738 41 42 43 44 45 41 H 0.000000 42 H 6.216097 0.000000 43 H 10.467247 7.585163 0.000000 44 H 5.802059 4.162224 9.279734 0.000000 45 H 11.648118 9.216772 2.267005 10.098636 0.000000 46 H 8.453416 7.915419 4.784092 7.358627 4.293678 47 H 13.191750 11.096645 4.714173 11.250890 2.456484 48 H 10.495479 10.066038 6.340641 8.891037 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757741 0.0628111 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735261292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000001 -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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3215 646. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2435 725. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000060 -0.000000992 -0.000000743 2 9 0.000000066 -0.000000857 -0.000000400 3 9 0.000000010 0.000000121 -0.000000236 4 8 -0.000000026 0.000000380 0.000000054 5 7 -0.000000444 -0.000000602 0.000000908 6 7 0.000000204 0.000000218 -0.000000411 7 7 0.000000085 0.000000171 0.000001095 8 7 0.000000092 -0.000000409 0.000001596 9 7 -0.000000101 0.000001122 0.000000293 10 6 0.000000081 -0.000000084 -0.000000025 11 6 0.000000011 -0.000000027 -0.000000459 12 6 0.000000048 -0.000000405 0.000000325 13 6 -0.000000105 -0.000000044 -0.000000302 14 6 0.000000149 0.000000076 -0.000001002 15 6 0.000000113 -0.000000433 -0.000000342 16 6 -0.000000038 -0.000000480 -0.000000083 17 6 0.000000041 0.000000486 0.000000096 18 6 -0.000000146 -0.000000364 -0.000000499 19 6 0.000000234 -0.000000362 -0.000000163 20 6 -0.000000086 0.000000499 -0.000000015 21 6 -0.000000026 -0.000000741 0.000001143 22 6 0.000000184 -0.000000727 -0.000000395 23 6 0.000000048 0.000000117 -0.000000365 24 6 0.000000076 0.000000097 -0.000000214 25 6 -0.000000670 -0.000000036 0.000001441 26 6 0.000000167 -0.000000253 -0.000000282 27 6 -0.000000052 0.000000679 -0.000000149 28 6 -0.000000035 0.000000096 -0.000000048 29 6 -0.000000022 0.000000800 0.000000101 30 6 -0.000000008 0.000000608 -0.000000037 31 6 -0.000000106 0.000000917 0.000000152 32 1 0.000000153 -0.000000363 -0.000000683 33 1 -0.000000000 -0.000000466 0.000000521 34 1 -0.000000054 -0.000000911 0.000000163 35 1 0.000000111 0.000000647 -0.000000741 36 1 0.000000152 0.000000455 -0.000000947 37 1 0.000000136 0.000000222 -0.000001266 38 1 -0.000000072 0.000000484 0.000000575 39 1 -0.000000029 0.000000796 0.000000132 40 1 0.000000058 -0.000000737 -0.000000412 41 1 -0.000000052 0.000000884 -0.000000026 42 1 -0.000000118 -0.000001036 0.000000887 43 1 0.000000135 -0.000001026 -0.000000536 44 1 -0.000000242 0.000000256 0.000001775 45 1 0.000000075 -0.000000598 -0.000000426 46 1 -0.000000009 0.000000672 -0.000000041 47 1 0.000000042 -0.000000064 -0.000000182 48 1 -0.000000088 0.000001214 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001775 RMS 0.000000516 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 0.000000050 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= -8.50D-11 DEPred=-3.16D-11 R= 2.69D+00 Trust test= 2.69D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-4.67606885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390899D-03 Skip linear search -- no minimum in search direction. 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 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 -0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00882 D85 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D86 -3.13412 0.00000 0.00000 0.00000 0.00000 -3.13412 D87 3.13798 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D88 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D89 -3.03443 0.00000 0.00000 0.00001 0.00001 -3.03442 D90 0.10803 0.00000 0.00000 0.00001 0.00001 0.10804 D91 0.11333 0.00000 0.00000 0.00001 0.00001 0.11334 D92 -3.02739 0.00000 0.00000 0.00001 0.00001 -3.02738 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 0.00168 -0.00000 0.00000 -0.00000 -0.00000 0.00168 D95 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D96 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D97 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D98 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D100 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D101 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D102 0.01473 0.00000 0.00000 0.00000 0.00000 0.01473 D103 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D104 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D112 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14036 0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00190 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.098471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740238 -1.726727 2.571935 2 9 0 -3.562985 -1.071731 1.753730 3 9 0 -7.004190 -1.083826 -1.411502 4 8 0 -0.860876 0.258426 -1.269407 5 7 0 -2.103441 2.031831 0.710583 6 7 0 1.541893 -1.033030 0.241346 7 7 0 -1.798957 2.729497 -0.403088 8 7 0 -3.482877 3.731124 0.711416 9 7 0 8.620904 0.986223 -1.665591 10 6 0 -1.547674 -0.221131 -0.144938 11 6 0 -0.889169 -1.576767 0.259134 12 6 0 -1.407277 0.798716 1.007978 13 6 0 -3.027267 -0.455959 -0.471874 14 6 0 -0.801483 -2.524475 -0.938164 15 6 0 0.471840 -1.400765 0.874601 16 6 0 -3.961824 -0.867182 0.477993 17 6 0 -3.505987 -0.269879 -1.770082 18 6 0 2.641011 -0.979579 1.066898 19 6 0 -5.299325 -1.084667 0.194705 20 6 0 -4.839763 -0.476106 -2.105837 21 6 0 -3.110409 2.639879 1.357015 22 6 0 2.392178 -1.322876 2.372485 23 6 0 -5.716757 -0.880297 -1.111861 24 6 0 3.933573 -0.568407 0.501218 25 6 0 -2.655846 3.736682 -0.357990 26 6 0 5.117451 -0.612715 1.250852 27 6 0 3.990422 -0.117232 -0.824682 28 6 0 6.322803 -0.213586 0.698914 29 6 0 5.191540 0.283511 -1.386919 30 6 0 6.367419 0.238940 -0.627057 31 6 0 7.609979 0.651019 -1.200509 32 1 0 -1.538712 -2.019645 1.021259 33 1 0 -0.345893 1.022465 1.144167 34 1 0 -1.815374 0.405584 1.939295 35 1 0 -0.137768 -2.106995 -1.696571 36 1 0 -1.789400 -2.680585 -1.379115 37 1 0 -0.406964 -3.493557 -0.621789 38 1 0 -1.036869 1.216798 -1.329810 39 1 0 -2.794840 0.038108 -2.528391 40 1 0 -5.988628 -1.401953 0.967905 41 1 0 -5.200515 -0.328858 -3.117462 42 1 0 -3.527681 2.261439 2.279962 43 1 0 3.074637 -1.355143 3.209624 44 1 0 -2.674807 4.499368 -1.124210 45 1 0 5.104023 -0.969969 2.275519 46 1 0 3.073659 -0.085946 -1.403039 47 1 0 7.234555 -0.252404 1.285442 48 1 0 5.227026 0.633203 -2.413312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429020 0.000000 3 F 8.732540 4.675545 0.000000 4 O 4.610891 4.267326 6.289843 0.000000 5 N 5.067337 3.584762 6.182871 2.934159 0.000000 6 N 2.560373 5.324339 8.704597 3.118258 4.785605 7 N 5.929267 4.713066 6.530909 2.781492 1.348967 8 N 7.147333 4.915307 6.331679 4.781023 2.188708 9 N 9.349953 12.820846 15.763668 9.517921 11.034088 10 C 3.857818 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104540 6.358262 2.388551 3.834089 12 C 3.665467 2.949881 6.381479 2.403528 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905298 14 C 3.915879 4.121001 6.385381 2.803175 5.017308 15 C 1.749067 4.142577 7.824176 3.020897 4.294379 16 C 5.218506 1.352190 3.587912 3.733133 3.451371 17 C 6.245474 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242579 9.959078 4.387960 5.630753 19 C 6.522254 2.333582 2.342320 4.862855 4.493591 20 C 7.387964 4.108672 2.352906 4.131669 4.659337 21 C 5.947332 3.760087 6.057408 4.198787 1.342230 22 C 1.712244 5.992487 10.132494 5.132861 5.850348 23 C 7.481951 3.589845 1.337420 4.990099 4.985763 24 C 3.978311 7.617119 11.115701 5.177404 6.576519 25 C 7.068712 5.329455 6.576874 4.018814 2.086508 26 C 4.705983 8.707098 12.419511 6.546067 7.708878 27 C 4.969022 8.038236 11.052608 4.886102 6.641587 28 C 6.079707 9.978871 13.521091 7.463400 8.720300 29 C 6.287104 9.399047 12.272165 6.053609 7.789281 30 C 6.764803 10.295578 13.459754 7.256807 8.761233 31 C 8.190137 11.684628 14.718292 8.480228 9.995471 32 H 2.772005 2.352177 6.055207 3.300942 4.102425 33 H 3.282722 3.886760 7.436451 2.583467 2.072628 34 H 3.387940 2.295875 6.353738 3.350894 2.058493 35 H 4.374432 4.970761 6.948085 2.510094 5.175726 36 H 4.787454 3.943188 5.453873 3.084150 5.164525 37 H 3.825917 4.633445 7.067803 3.834426 5.931540 38 H 5.200583 4.596395 6.395972 0.976268 2.442347 39 H 6.451724 4.489804 4.497199 2.318145 3.865735 40 H 6.925029 2.571052 2.606559 5.835774 5.191508 41 H 8.343610 5.192482 2.594902 4.753175 5.460645 42 H 5.848577 3.374639 6.074851 4.870517 2.131697 43 H 2.448293 6.801322 11.091040 6.176859 6.673027 44 H 8.005516 6.333130 7.070937 4.614869 3.127565 45 H 4.438825 8.683298 12.657643 7.046665 7.962875 46 H 4.892590 7.414985 10.127135 3.951837 5.979527 47 H 6.782687 10.838702 14.515737 8.504364 9.630491 48 H 7.110080 9.875999 12.391709 6.205766 8.090157 6 7 8 9 10 6 N 0.000000 7 N 5.072789 0.000000 8 N 6.940205 2.254099 0.000000 9 N 7.604354 10.639851 12.636700 0.000000 10 C 3.217735 2.972540 4.483155 10.352298 0.000000 11 C 2.491190 4.450861 5.924997 10.035685 1.560337 12 C 3.555365 2.423311 3.604869 10.380152 1.545644 13 C 4.660356 3.414763 4.374862 11.797658 1.533371 14 C 3.017792 5.374522 7.003107 10.081446 2.547823 15 C 1.296632 4.883449 6.480949 8.863269 2.551358 16 C 5.511299 4.288404 4.629071 12.897873 2.575567 17 C 5.487197 3.711991 4.708119 12.192219 2.545282 18 C 1.375665 5.969206 7.734280 6.862216 4.425931 19 C 6.841572 5.211313 5.172844 14.195847 3.864704 20 C 6.822387 4.735161 5.242026 13.547021 3.840311 21 C 6.031491 2.196793 1.321494 12.226792 3.589343 22 C 2.312736 6.456868 7.925802 7.773997 4.803508 23 C 7.385289 5.374210 5.438727 14.469245 4.330207 24 C 2.450213 6.675016 8.575190 5.392867 5.530116 25 C 6.382035 1.323146 1.351902 11.680752 4.115547 26 C 3.739035 7.857646 9.650159 4.830780 6.820957 27 C 2.823189 6.465177 8.545153 4.833850 5.580623 28 C 4.872162 8.708567 10.569402 3.508802 7.915589 29 C 4.207666 7.471133 9.567370 3.511695 6.871258 30 C 5.065346 8.540652 10.536375 2.591367 7.943097 31 C 6.460390 9.668714 11.670217 1.162168 9.259454 32 H 3.327431 4.964962 6.078414 10.930334 2.143536 33 H 2.933237 2.723848 4.167106 9.396782 2.156988 34 H 4.027888 3.299636 3.917584 11.056593 2.192821 35 H 2.780322 5.274875 7.146453 9.288881 2.819909 36 H 4.054361 5.497428 6.953287 11.040923 2.762343 37 H 3.255340 6.380586 7.964590 10.132145 3.498197 38 H 3.765670 1.930765 4.058497 9.666359 1.931964 39 H 5.256047 3.571032 4.960656 11.487496 2.702495 40 H 7.574479 6.041676 5.717784 15.035861 4.728090 41 H 7.565548 5.319019 5.839010 13.959549 4.710707 42 H 6.380444 3.225883 2.149958 12.836732 3.995463 43 H 3.356149 7.313542 8.666727 7.746663 5.822785 44 H 7.088916 2.102278 2.147719 11.841806 4.951012 45 H 4.102513 8.277205 9.913706 5.632716 7.117896 46 H 2.438704 5.715681 7.875856 5.656007 4.791431 47 H 5.840027 9.661636 11.448203 3.487801 8.898006 48 H 4.837742 7.602624 9.758251 3.493153 7.195275 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522310 2.527556 0.000000 14 C 1.529497 3.898468 3.074133 0.000000 15 C 1.504035 2.895960 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394543 3.839254 4.483234 17 C 3.559973 3.641990 1.396116 3.617960 4.908804 18 C 3.670325 4.422040 5.896725 4.272908 2.218035 19 C 4.437994 4.399612 2.449868 4.856647 5.819667 20 C 4.734103 4.806555 2.440365 4.676214 6.160448 21 C 4.890742 2.532265 3.596660 6.104878 5.421442 22 C 3.911260 4.560580 6.181611 4.754336 2.436683 23 C 5.066587 5.087673 2.796963 5.185885 6.520402 24 C 4.932975 5.536290 7.029427 5.321540 3.579921 25 C 5.633359 3.472238 4.210601 6.555711 6.139630 26 C 6.163796 6.680060 8.326391 6.593967 4.726975 27 C 5.207237 5.773453 7.034712 5.363773 4.112838 28 C 7.352837 7.802206 9.426203 7.666531 5.972774 29 C 6.568497 7.038846 8.302584 6.633438 5.497893 30 C 7.532609 7.964457 9.421628 7.689370 6.300909 31 C 8.906689 9.284941 10.719482 8.994737 7.711610 32 H 1.094934 2.821455 2.624949 2.153531 2.108753 33 H 2.799007 1.093227 3.462237 4.138170 2.571653 34 H 2.758716 1.090160 2.832787 4.230011 3.102873 35 H 2.161141 4.167661 3.546125 1.090867 2.735198 36 H 2.170873 4.236716 2.702658 1.093063 3.439532 37 H 2.163939 4.698976 4.014407 1.093096 2.718687 38 H 3.217229 2.403590 2.737855 3.769074 3.739955 39 H 3.742953 3.874243 2.127765 3.615124 4.931724 40 H 5.151446 5.082650 3.426008 5.639115 6.461142 41 H 5.616617 5.716584 3.426120 5.377876 7.018630 42 H 5.077137 2.872911 3.899650 6.379143 5.602049 43 H 4.946339 5.438190 7.182979 5.796188 3.496994 44 H 6.482404 4.455074 5.010493 7.271749 6.979126 45 H 6.352351 6.865270 8.598271 6.900671 4.858527 46 H 4.548557 5.164728 6.182659 4.602093 3.699440 47 H 8.294705 8.709942 10.413192 8.642028 6.871815 48 H 7.030916 7.466365 8.549199 6.963471 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629998 6.807181 0.000000 19 C 1.384363 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714440 4.289744 6.801726 4.473764 4.969041 22 C 6.646060 7.284093 1.372708 7.997418 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901083 7.784277 1.469617 9.252399 9.152960 25 C 4.857984 4.332352 7.233956 5.526197 5.056881 26 C 9.115663 9.143701 2.510216 10.480812 10.508669 27 C 8.093060 7.557330 2.478433 9.395451 8.929855 28 C 10.307743 10.134309 3.778591 11.665628 11.512533 29 C 9.412018 8.723533 3.757901 10.697276 10.085678 30 C 10.446909 9.952364 4.270877 11.770308 11.326915 31 C 11.791053 11.168579 5.700055 13.099976 12.533399 32 H 2.737660 3.837113 4.307424 3.962271 4.801893 33 H 4.133946 4.488784 3.596630 5.466075 5.744832 34 H 2.891814 4.132058 4.747538 4.171614 5.127124 35 H 4.570479 3.837356 4.077922 5.591400 4.993601 36 H 3.384776 2.985135 5.339002 4.164546 3.833088 37 H 4.554602 4.616776 4.296732 5.514038 5.563912 38 H 4.020758 2.915577 4.908674 5.078329 4.234400 39 H 3.349589 1.084259 6.596231 3.866306 2.150506 40 H 2.152655 3.865446 8.640536 1.083350 3.409542 41 H 3.840761 2.165719 8.911893 3.398744 1.084071 42 H 3.636461 4.776075 7.073082 4.322436 5.333943 43 H 7.563842 8.323454 2.218187 8.904277 9.574161 44 H 5.746593 4.884028 7.942149 6.309444 5.514161 45 H 9.242903 9.538831 2.743590 10.610024 10.877457 46 H 7.324387 6.592442 2.662021 8.582371 7.954143 47 H 11.242279 11.166726 4.655877 12.608748 12.543523 48 H 9.749143 8.803114 4.626057 10.979841 10.132391 21 22 23 24 25 21 C 0.000000 22 C 6.856608 0.000000 23 C 5.027926 8.836932 0.000000 24 C 7.787372 2.539047 9.789186 0.000000 25 C 2.085868 7.650959 5.590526 7.917858 0.000000 26 C 8.848068 3.031419 11.092073 1.401956 9.051507 27 C 7.923589 3.772246 9.741358 1.401714 7.696970 28 C 9.877290 4.413749 12.193212 2.423510 9.865993 29 C 9.055606 4.954799 10.973653 2.423491 8.635078 30 C 9.976486 5.219105 12.145576 2.801503 9.681215 31 C 11.199250 6.624801 13.414719 4.230701 10.752596 32 H 4.928907 4.214641 4.827460 5.685283 6.023754 33 H 3.209965 3.808730 6.128322 4.610649 3.867729 34 H 2.647307 4.569324 5.117014 6.005590 4.132810 35 H 6.379169 4.855172 5.742107 4.875793 6.502391 36 H 6.126892 5.779573 4.328579 6.383523 6.555512 37 H 6.988800 4.638182 5.938283 5.353309 7.576505 38 H 3.680185 5.649362 5.132900 5.589715 3.148863 39 H 4.686702 7.264711 3.374555 7.403913 4.290619 40 H 4.977143 8.498059 2.161357 9.968082 6.266658 41 H 5.762195 9.422133 2.143135 9.827706 5.533412 42 H 1.081279 6.921027 5.115371 8.175712 3.145668 43 H 7.592572 1.080552 9.807615 2.948251 8.455353 44 H 3.131122 8.473473 6.180163 8.484989 1.081269 45 H 9.019509 2.736430 11.338945 2.163181 9.450054 46 H 7.300049 4.031004 8.831035 2.144392 6.966480 47 H 10.741913 5.077025 13.186273 3.407542 10.790445 48 H 9.367761 5.896310 11.124336 3.407547 8.717547 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807105 6.131721 8.072743 7.510003 8.386004 33 H 5.703799 4.896826 6.796881 6.133157 6.987110 34 H 7.040948 6.451370 8.255413 7.757284 8.577414 35 H 6.207859 4.664901 7.145791 5.849097 6.997480 36 H 7.674464 6.347008 8.729955 7.584158 8.696143 37 H 6.505782 5.547769 7.602120 6.796684 7.734586 38 H 6.919724 5.225748 7.767013 6.298203 7.501569 39 H 8.792645 6.997609 9.675240 8.071273 9.359615 40 H 11.137681 10.219849 12.371577 11.549119 12.566158 41 H 11.208174 9.474965 12.139394 10.552942 11.846586 42 H 9.168323 8.474596 10.278984 9.663490 10.509723 43 H 2.925931 4.318184 4.261150 5.319274 5.301286 44 H 9.617359 8.113445 10.319530 8.928711 10.008010 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871878 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302492 3.269917 0.000000 34 H 9.937600 2.607886 1.781051 0.000000 35 H 8.238951 3.058901 4.231623 4.727256 0.000000 36 H 9.973956 2.502295 4.707785 4.531773 1.776984 37 H 9.043440 2.480500 4.849411 4.872995 1.774874 38 H 8.666302 4.031617 2.575999 3.457049 3.462730 39 H 10.507102 4.290946 4.522607 4.588530 3.514744 40 H 13.922601 4.492899 6.144048 4.650466 6.467540 41 H 12.990136 5.778977 6.599614 6.129387 5.550866 42 H 11.779415 4.885490 3.598453 2.547989 6.810841 43 H 6.636511 5.149126 4.649641 5.350337 5.912324 44 H 10.981459 6.956384 4.760066 5.184858 7.099874 45 H 4.581505 6.841120 5.911966 7.062808 6.674332 46 H 4.600254 5.557911 4.405697 5.942680 3.805794 47 H 2.671529 8.953387 7.688202 9.097345 8.165969 48 H 2.673887 8.037979 6.623037 8.282053 6.066583 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969676 4.804739 0.000000 39 H 3.118179 4.670090 2.432359 0.000000 40 H 4.977642 6.169028 6.054525 4.949560 0.000000 41 H 4.493126 6.262734 4.787557 2.503786 4.296846 42 H 6.390154 7.160937 4.508423 5.347945 4.604150 43 H 6.817050 5.601258 6.642727 8.325666 9.336502 44 H 7.238830 8.323605 3.674287 4.678566 7.084063 45 H 7.987605 6.718175 7.449222 9.299775 11.177807 46 H 5.511993 4.933244 4.312649 5.976712 9.459297 47 H 9.717391 8.516772 8.798553 10.733987 13.276854 48 H 7.828218 7.209823 6.383646 8.044733 11.889718 41 42 43 44 45 41 H 0.000000 42 H 6.216124 0.000000 43 H 10.467255 7.585153 0.000000 44 H 5.802071 4.162224 9.279737 0.000000 45 H 11.648124 9.216743 2.267006 10.098614 0.000000 46 H 8.453414 7.915327 4.784090 7.358513 4.293678 47 H 13.191754 11.096585 4.714173 11.250832 2.456485 48 H 10.495476 10.065927 6.340639 8.890894 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757726 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1739201650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= 0.000001 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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2345 2258. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 3495 3070. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000264 -0.000000996 -0.000000516 2 9 0.000000122 -0.000000914 -0.000000180 3 9 0.000000042 0.000000125 -0.000000296 4 8 -0.000000126 0.000000478 0.000000226 5 7 -0.000000010 -0.000000210 0.000000803 6 7 -0.000000023 -0.000000196 -0.000000375 7 7 -0.000000379 -0.000000115 0.000001032 8 7 -0.000000550 -0.000000679 0.000001529 9 7 -0.000000067 0.000001144 0.000000242 10 6 -0.000000057 0.000000004 -0.000000094 11 6 0.000000158 -0.000000288 -0.000000697 12 6 -0.000000019 -0.000000528 0.000000445 13 6 0.000000133 0.000000010 0.000000175 14 6 0.000000083 0.000000513 -0.000000772 15 6 0.000000013 -0.000000157 -0.000000661 16 6 0.000000159 -0.000000320 -0.000000505 17 6 -0.000000034 0.000000448 -0.000000046 18 6 0.000000347 -0.000000163 -0.000000273 19 6 -0.000000126 -0.000000415 -0.000000430 20 6 0.000000064 0.000000539 -0.000000136 21 6 -0.000000177 -0.000000560 0.000001114 22 6 -0.000000010 -0.000000742 -0.000000607 23 6 0.000000020 0.000000042 0.000000039 24 6 -0.000000008 -0.000000001 -0.000000288 25 6 0.000000262 0.000000038 0.000001558 26 6 -0.000000165 -0.000000166 -0.000000302 27 6 0.000000005 0.000000432 0.000000132 28 6 0.000000090 0.000000115 -0.000000210 29 6 -0.000000119 0.000000853 -0.000000023 30 6 -0.000000096 0.000000590 0.000000093 31 6 0.000000073 0.000000912 0.000000148 32 1 0.000000093 -0.000000549 -0.000000682 33 1 -0.000000101 -0.000000459 0.000000400 34 1 0.000000019 -0.000000788 0.000000254 35 1 0.000000084 0.000000603 -0.000000762 36 1 0.000000116 0.000000402 -0.000000976 37 1 0.000000225 0.000000176 -0.000001301 38 1 -0.000000086 0.000000415 0.000000460 39 1 -0.000000077 0.000000803 0.000000052 40 1 0.000000131 -0.000000708 -0.000000404 41 1 -0.000000024 0.000000881 0.000000015 42 1 -0.000000072 -0.000001131 0.000000958 43 1 0.000000104 -0.000001052 -0.000000523 44 1 -0.000000334 0.000000292 0.000001799 45 1 0.000000106 -0.000000558 -0.000000410 46 1 -0.000000034 0.000000733 -0.000000055 47 1 0.000000040 -0.000000068 -0.000000164 48 1 -0.000000059 0.000001217 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001799 RMS 0.000000517 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 0.000000053 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 7.00D-11 DEPred=-2.10D-11 R=-3.34D+00 Trust test=-3.34D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-4.51163296D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 0.00000 0.00000 0.00000 0.00000 1.94474 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 -0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 -0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 -0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05250 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 -0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92267 0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A59 2.25213 -0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 A61 2.08619 -0.00000 0.00000 -0.00000 -0.00000 2.08619 A62 2.12735 -0.00000 0.00000 -0.00000 -0.00000 2.12735 A63 2.12710 0.00000 0.00000 0.00000 0.00000 2.12710 A64 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A68 2.15643 -0.00000 0.00000 -0.00000 -0.00000 2.15643 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A71 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A72 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 -0.00000 0.00000 -0.00000 -0.00000 2.10384 A75 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A76 2.10118 -0.00000 0.00000 -0.00000 -0.00000 2.10118 A77 2.09006 -0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D2 3.12694 0.00000 0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D4 3.13228 -0.00000 0.00000 0.00000 0.00000 3.13228 D5 -2.79238 -0.00000 0.00000 -0.00000 -0.00000 -2.79238 D6 -0.71241 0.00000 0.00000 -0.00000 -0.00000 -0.71241 D7 1.41114 -0.00000 0.00000 -0.00000 -0.00000 1.41114 D8 3.10118 0.00000 0.00000 -0.00001 -0.00001 3.10117 D9 0.00207 0.00000 0.00000 0.00000 0.00000 0.00208 D10 -0.99656 -0.00000 0.00000 -0.00001 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0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.174400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726685 2.571945 2 9 0 -3.562992 -1.071736 1.753724 3 9 0 -7.004175 -1.083845 -1.411532 4 8 0 -0.860874 0.258455 -1.269389 5 7 0 -2.103468 2.031834 0.710605 6 7 0 1.541901 -1.033024 0.241347 7 7 0 -1.798983 2.729513 -0.403058 8 7 0 -3.482939 3.731099 0.711430 9 7 0 8.620926 0.986155 -1.665619 10 6 0 -1.547674 -0.221115 -0.144927 11 6 0 -0.889163 -1.576751 0.259138 12 6 0 -1.407291 0.798726 1.007996 13 6 0 -3.027263 -0.455951 -0.471874 14 6 0 -0.801472 -2.524450 -0.938165 15 6 0 0.471846 -1.400745 0.874605 16 6 0 -3.961824 -0.867185 0.477985 17 6 0 -3.505976 -0.269870 -1.770084 18 6 0 2.641019 -0.979565 1.066899 19 6 0 -5.299322 -1.084679 0.194687 20 6 0 -4.839747 -0.476106 -2.105849 21 6 0 -3.110457 2.639858 1.357027 22 6 0 2.392182 -1.322843 2.372491 23 6 0 -5.716746 -0.880307 -1.111880 24 6 0 3.933583 -0.568409 0.501215 25 6 0 -2.655891 3.736683 -0.357962 26 6 0 5.117459 -0.612705 1.250852 27 6 0 3.990438 -0.117262 -0.824695 28 6 0 6.322815 -0.213593 0.698908 29 6 0 5.191558 0.283465 -1.386938 30 6 0 6.367435 0.238904 -0.627073 31 6 0 7.609999 0.650966 -1.200530 32 1 0 -1.538703 -2.019636 1.021260 33 1 0 -0.345910 1.022486 1.144188 34 1 0 -1.815386 0.405586 1.939311 35 1 0 -0.137763 -2.106961 -1.696573 36 1 0 -1.789388 -2.680567 -1.379115 37 1 0 -0.406943 -3.493531 -0.621798 38 1 0 -1.036875 1.216825 -1.329788 39 1 0 -2.794827 0.038125 -2.528388 40 1 0 -5.988626 -1.401973 0.967882 41 1 0 -5.200494 -0.328858 -3.117476 42 1 0 -3.527735 2.261402 2.279965 43 1 0 3.074640 -1.355102 3.209631 44 1 0 -2.674856 4.499374 -1.124177 45 1 0 5.104028 -0.969937 2.275527 46 1 0 3.073676 -0.085984 -1.403054 47 1 0 7.234565 -0.252403 1.285439 48 1 0 5.227048 0.633136 -2.413338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429025 0.000000 3 F 8.732543 4.675546 0.000000 4 O 4.610878 4.267325 6.289843 0.000000 5 N 5.067321 3.584753 6.182867 2.934159 0.000000 6 N 2.560374 5.324352 8.704597 3.118264 4.785633 7 N 5.929250 4.713059 6.530907 2.781494 1.348967 8 N 7.147320 4.915283 6.331647 4.781017 2.188708 9 N 9.349954 12.820869 15.763668 9.517935 11.034152 10 C 3.857809 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104544 6.358260 2.388550 3.834090 12 C 3.665451 2.949879 6.381481 2.403528 1.446949 13 C 5.007363 2.370545 4.134372 2.416536 2.905293 14 C 3.915889 4.121000 6.385369 2.803177 5.017307 15 C 1.749068 4.142585 7.824176 3.020892 4.294384 16 C 5.218508 1.352190 3.587912 3.733132 3.451364 17 C 6.245469 3.614341 3.609503 2.743426 3.663152 18 C 2.536987 6.242593 9.959079 4.387959 5.630775 19 C 6.522258 2.333582 2.342320 4.862854 4.493585 20 C 7.387961 4.108671 2.352906 4.131668 4.659335 21 C 5.947319 3.760064 6.057385 4.198782 1.342230 22 C 1.712244 5.992498 10.132496 5.132851 5.850350 23 C 7.481952 3.589845 1.337420 4.990098 4.985759 24 C 3.978311 7.617136 11.115702 5.177408 6.576557 25 C 7.068696 5.329441 6.576859 4.018812 2.086508 26 C 4.705983 8.707113 12.419512 6.546068 7.708907 27 C 4.969022 8.038256 11.052609 4.886117 6.641645 28 C 6.079707 9.978889 13.521092 7.463404 8.720340 29 C 6.287104 9.399068 12.272165 6.053625 7.789345 30 C 6.764804 10.295599 13.459755 7.256818 8.761289 31 C 8.190138 11.684650 14.718293 8.480241 9.995533 32 H 2.772009 2.352183 6.055209 3.300943 4.102424 33 H 3.282706 3.886761 7.436452 2.583463 2.072628 34 H 3.387925 2.295877 6.353746 3.350895 2.058493 35 H 4.374442 4.970758 6.948067 2.510093 5.175725 36 H 4.787461 3.943182 5.453858 3.084158 5.164523 37 H 3.825934 4.633449 7.067796 3.834426 5.931539 38 H 5.200569 4.596393 6.395970 0.976267 2.442348 39 H 6.451717 4.489805 4.497198 2.318145 3.865737 40 H 6.925035 2.571051 2.606560 5.835773 5.191501 41 H 8.343606 5.192482 2.594902 4.753175 5.460644 42 H 5.848565 3.374608 6.074822 4.870509 2.131696 43 H 2.448292 6.801332 11.091043 6.176848 6.673025 44 H 8.005500 6.333117 7.070920 4.614869 3.127565 45 H 4.438825 8.683311 12.657644 7.046661 7.962890 46 H 4.892590 7.415006 10.127135 3.951858 5.979592 47 H 6.782687 10.838719 14.515738 8.504366 9.630526 48 H 7.110080 9.876021 12.391709 6.205787 8.090231 6 7 8 9 10 6 N 0.000000 7 N 5.072815 0.000000 8 N 6.940236 2.254099 0.000000 9 N 7.604354 10.639919 12.636797 0.000000 10 C 3.217745 2.972541 4.483146 10.352316 0.000000 11 C 2.491190 4.450863 5.924991 10.035684 1.560337 12 C 3.555390 2.423311 3.604869 10.380197 1.545644 13 C 4.660360 3.414761 4.374842 11.797670 1.533370 14 C 3.017781 5.374523 7.003094 10.081425 2.547822 15 C 1.296631 4.883453 6.480954 8.863269 2.551358 16 C 5.511306 4.288398 4.629044 12.897888 2.575567 17 C 5.487196 3.711992 4.708099 12.192221 2.545281 18 C 1.375665 5.969226 7.734312 6.862216 4.425937 19 C 6.841577 5.211309 5.172813 14.195859 3.864704 20 C 6.822384 4.735160 5.242000 13.547020 3.840310 21 C 6.031521 2.196794 1.321494 12.226875 3.589335 22 C 2.312736 6.456866 7.925812 7.773998 4.803505 23 C 7.385290 5.374207 5.438697 14.469248 4.330206 24 C 2.450213 6.675052 8.575241 5.392867 5.530126 25 C 6.382063 1.323146 1.351902 11.680838 4.115543 26 C 3.739035 7.857673 9.650205 4.830780 6.820964 27 C 2.823189 6.465238 8.545228 4.833850 5.580641 28 C 4.872162 8.708605 10.569464 3.508803 7.915599 29 C 4.207666 7.471201 9.567457 3.511695 6.871277 30 C 5.065346 8.540709 10.536455 2.591367 7.943113 31 C 6.460390 9.668778 11.670308 1.162168 9.259471 32 H 3.327431 4.964962 6.078405 10.930333 2.143536 33 H 2.933271 2.723845 4.167111 9.396834 2.156988 34 H 4.027910 3.299636 3.917584 11.056635 2.192823 35 H 2.780314 5.274876 7.146442 9.288862 2.819906 36 H 4.054353 5.497431 6.953269 11.040905 2.762345 37 H 3.255319 6.380588 7.964580 10.132106 3.498197 38 H 3.765684 1.930768 4.058494 9.666391 1.931964 39 H 5.256044 3.571037 4.960642 11.487495 2.702495 40 H 7.574485 6.041669 5.717751 15.035874 4.728089 41 H 7.565543 5.319020 5.838987 13.959542 4.710706 42 H 6.380472 3.225883 2.149958 12.836817 3.995452 43 H 3.356148 7.313535 8.666735 7.746666 5.822780 44 H 7.088944 2.102278 2.147719 11.841899 4.951009 45 H 4.102514 8.277217 9.913735 5.632717 7.117898 46 H 2.438703 5.715752 7.875935 5.656007 4.791453 47 H 5.840027 9.661668 11.448260 3.487802 8.898014 48 H 4.837742 7.602706 9.758352 3.493153 7.195297 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074128 0.000000 15 C 1.504035 2.895966 3.866445 2.483986 0.000000 16 C 3.161112 3.095450 1.394543 3.839249 4.483238 17 C 3.559971 3.641992 1.396117 3.617950 4.908800 18 C 3.670325 4.422058 5.896729 4.272903 2.218035 19 C 4.437994 4.399613 2.449868 4.856639 5.819670 20 C 4.734100 4.806556 2.440365 4.676202 6.160445 21 C 4.890736 2.532265 3.596642 6.104867 5.421448 22 C 3.911260 4.560581 6.181609 4.754339 2.436683 23 C 5.066585 5.087674 2.796963 5.185874 6.520402 24 C 4.932974 5.536318 7.029433 5.321529 3.579921 25 C 5.633357 3.472237 4.210590 6.555707 6.139635 26 C 6.163796 6.680081 8.326395 6.593961 4.726975 27 C 5.207235 5.773496 7.034722 5.363752 4.112838 28 C 7.352837 7.802234 9.426209 7.666520 5.972775 29 C 6.568496 7.038893 8.302596 6.633416 5.497893 30 C 7.532608 7.964497 9.421638 7.689353 6.300909 31 C 8.906688 9.284984 10.719493 8.994718 7.711610 32 H 1.094934 2.821455 2.624951 2.153531 2.108754 33 H 2.799012 1.093227 3.462237 4.138175 2.571662 34 H 2.758719 1.090160 2.832791 4.230013 3.102879 35 H 2.161141 4.167663 3.546115 1.090867 2.735200 36 H 2.170873 4.236718 2.702654 1.093063 3.439531 37 H 2.163939 4.698978 4.014405 1.093096 2.718684 38 H 3.217230 2.403591 2.737853 3.769075 3.739954 39 H 3.742950 3.874245 2.127766 3.615116 4.931719 40 H 5.151446 5.082649 3.426008 5.639108 6.461145 41 H 5.616613 5.716586 3.426120 5.377863 7.018624 42 H 5.077128 2.872910 3.899628 6.379127 5.602054 43 H 4.946339 5.438186 7.182977 5.796191 3.496994 44 H 6.482404 4.455074 5.010483 7.271745 6.979130 45 H 6.352353 6.865281 8.598272 6.900672 4.858528 46 H 4.548555 5.164778 6.182671 4.602066 3.699438 47 H 8.294705 8.709966 10.413197 8.642020 6.871815 48 H 7.030914 7.466418 8.549213 6.963443 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630006 6.807179 0.000000 19 C 1.384363 2.782145 7.988793 0.000000 20 C 2.756790 1.390762 8.141355 2.423641 0.000000 21 C 3.714417 4.289729 6.801755 4.473739 4.969023 22 C 6.646064 7.284088 1.372708 7.997424 8.548292 23 C 2.368036 2.386078 8.637659 1.386769 1.385813 24 C 7.901093 7.784277 1.469617 9.252407 9.152958 25 C 4.857970 4.332343 7.233981 5.526181 5.056869 26 C 9.115672 9.143699 2.510216 10.480819 10.508666 27 C 8.093073 7.557332 2.478433 9.395460 8.929854 28 C 10.307754 10.134308 3.778591 11.665637 11.512531 29 C 9.412032 8.723536 3.757901 10.697286 10.085677 30 C 10.446922 9.952365 4.270877 11.770318 11.326913 31 C 11.791068 11.168582 5.700056 13.099987 12.533398 32 H 2.737664 3.837114 4.307425 3.962274 4.801894 33 H 4.133947 4.488783 3.596655 5.466076 5.744831 34 H 2.891819 4.132063 4.747556 4.171620 5.127130 35 H 4.570470 3.837338 4.077919 5.591388 4.993581 36 H 3.384768 2.985128 5.338998 4.164534 3.833077 37 H 4.554602 4.616769 4.296719 5.514036 5.563903 38 H 4.020755 2.915575 4.908681 5.078327 4.234398 39 H 3.349589 1.084259 6.596226 3.866306 2.150505 40 H 2.152655 3.865446 8.640544 1.083350 3.409542 41 H 3.840761 2.165719 8.911888 3.398744 1.084071 42 H 3.636430 4.776056 7.073113 4.322403 5.333919 43 H 7.563847 8.323448 2.218187 8.904283 9.574157 44 H 5.746579 4.884019 7.942173 6.309428 5.514149 45 H 9.242910 9.538828 2.743591 10.610031 10.877454 46 H 7.324400 6.592445 2.662020 8.582381 7.954142 47 H 11.242289 11.166724 4.655877 12.608756 12.543520 48 H 9.749158 8.803119 4.626057 10.979852 10.132391 21 22 23 24 25 21 C 0.000000 22 C 6.856617 0.000000 23 C 5.027903 8.836933 0.000000 24 C 7.787419 2.539048 9.789188 0.000000 25 C 2.085868 7.650961 5.590512 7.917901 0.000000 26 C 8.848110 3.031419 11.092074 1.401956 9.051543 27 C 7.923656 3.772246 9.741361 1.401714 7.697039 28 C 9.877344 4.413750 12.193214 2.423510 9.866043 29 C 9.055683 4.954799 10.973656 2.423491 8.635158 30 C 9.976556 5.219106 12.145579 2.801503 9.681285 31 C 11.199329 6.624803 13.414722 4.230702 10.752677 32 H 4.928898 4.214642 4.827462 5.685282 6.023750 33 H 3.209971 3.808733 6.128323 4.610686 3.867729 34 H 2.647307 4.569326 5.117021 6.005617 4.132810 35 H 6.379160 4.855177 5.742090 4.875784 6.502385 36 H 6.126877 5.779575 4.328566 6.383514 6.555507 37 H 6.988791 4.638184 5.938276 5.353285 7.576501 38 H 3.680183 5.649355 5.132898 5.589731 3.148863 39 H 4.686692 7.264703 3.374555 7.403909 4.290615 40 H 4.977117 8.498067 2.161357 9.968092 6.266640 41 H 5.762179 9.422127 2.143135 9.827700 5.533402 42 H 1.081279 6.921040 5.115342 8.175760 3.145668 43 H 7.592580 1.080552 9.807617 2.948252 8.455351 44 H 3.131122 8.473474 6.180147 8.485033 1.081269 45 H 9.019536 2.736431 11.338946 2.163181 9.450073 46 H 7.300121 4.031004 8.831038 2.144392 6.966557 47 H 10.741963 5.077026 13.186275 3.407542 10.790490 48 H 9.367848 5.896310 11.124339 3.407547 8.717643 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717378 3.719227 2.451973 2.453296 1.429200 32 H 6.807104 6.131719 8.072742 7.510001 8.386002 33 H 5.703826 4.896880 6.796915 6.133213 6.987158 34 H 7.040968 6.451409 8.255440 7.757326 8.577451 35 H 6.207856 4.664881 7.145784 5.849075 6.997465 36 H 7.674459 6.346991 8.729947 7.584139 8.696128 37 H 6.505766 5.547730 7.602098 6.796643 7.734552 38 H 6.919734 5.225780 7.767029 6.298238 7.501596 39 H 8.792639 6.997609 9.675235 8.071273 9.359613 40 H 11.137691 10.219860 12.371587 11.549130 12.566170 41 H 11.208168 9.474959 12.139387 10.552936 11.846580 42 H 9.168367 8.474661 10.279041 9.663565 10.509794 43 H 2.925932 4.318184 4.261151 5.319275 5.301287 44 H 9.617396 8.113517 10.319582 8.928796 10.008084 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302543 3.269920 0.000000 34 H 9.937640 2.607887 1.781051 0.000000 35 H 8.238934 3.058901 4.231629 4.727258 0.000000 36 H 9.973940 2.502293 4.707790 4.531773 1.776983 37 H 9.043403 2.480502 4.849417 4.872998 1.774873 38 H 8.666333 4.031618 2.575996 3.457051 3.462728 39 H 10.507101 4.290947 4.522606 4.588536 3.514726 40 H 13.922614 4.492902 6.144048 4.650471 6.467529 41 H 12.990130 5.778977 6.599613 6.129393 5.550844 42 H 11.779494 4.885476 3.598460 2.547987 6.810827 43 H 6.636513 5.149127 4.649639 5.350335 5.912331 44 H 10.981544 6.956381 4.760065 5.184858 7.099869 45 H 4.581505 6.841121 5.911980 7.062818 6.674337 46 H 4.600254 5.557909 4.405759 5.942724 3.805764 47 H 2.671529 8.953387 7.688231 9.097368 8.165965 48 H 2.673887 8.037976 6.623100 8.282101 6.066554 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969682 4.804739 0.000000 39 H 3.118176 4.670082 2.432359 0.000000 40 H 4.977630 6.169027 6.054522 4.949560 0.000000 41 H 4.493115 6.262723 4.787555 2.503785 4.296846 42 H 6.390131 7.160924 4.508419 5.347931 4.604114 43 H 6.817053 5.601263 6.642717 8.325657 9.336510 44 H 7.238826 8.323602 3.674287 4.678562 7.084045 45 H 7.987606 6.718171 7.449223 9.299769 11.177816 46 H 5.511971 4.933198 4.312691 5.976713 9.459307 47 H 9.717384 8.516754 8.798566 10.733982 13.276865 48 H 7.828194 7.209774 6.383691 8.044734 11.889730 41 42 43 44 45 41 H 0.000000 42 H 6.216103 0.000000 43 H 10.467249 7.585165 0.000000 44 H 5.802061 4.162224 9.279735 0.000000 45 H 11.648118 9.216773 2.267006 10.098633 0.000000 46 H 8.453409 7.915395 4.784091 7.358593 4.293677 47 H 13.191747 11.096639 4.714174 11.250878 2.456484 48 H 10.495469 10.066011 6.340641 8.890997 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757735 0.0628112 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735478274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2786. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3495 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1363 248. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000025 -0.000000846 -0.000000711 2 9 0.000000055 -0.000000854 -0.000000431 3 9 0.000000013 0.000000124 -0.000000239 4 8 0.000000025 0.000000409 0.000000093 5 7 -0.000000142 -0.000000597 0.000000799 6 7 0.000000078 0.000000163 -0.000000341 7 7 0.000000023 0.000000258 0.000001285 8 7 0.000000164 -0.000000167 0.000001560 9 7 -0.000000109 0.000001140 0.000000303 10 6 0.000000082 -0.000000082 0.000000022 11 6 0.000000052 -0.000000046 -0.000000456 12 6 -0.000000053 -0.000000417 0.000000314 13 6 -0.000000083 -0.000000003 -0.000000247 14 6 0.000000163 0.000000157 -0.000000989 15 6 0.000000197 -0.000000479 -0.000000430 16 6 -0.000000004 -0.000000500 0.000000036 17 6 -0.000000041 0.000000480 -0.000000028 18 6 -0.000000148 -0.000000317 -0.000000440 19 6 0.000000174 -0.000000368 -0.000000191 20 6 -0.000000071 0.000000497 -0.000000014 21 6 -0.000000133 -0.000000846 0.000001034 22 6 0.000000222 -0.000000838 -0.000000456 23 6 0.000000056 0.000000128 -0.000000411 24 6 0.000000066 0.000000062 -0.000000198 25 6 -0.000000746 -0.000000201 0.000001341 26 6 0.000000214 -0.000000198 -0.000000265 27 6 -0.000000026 0.000000632 -0.000000229 28 6 -0.000000039 0.000000084 -0.000000092 29 6 0.000000011 0.000000810 0.000000123 30 6 0.000000025 0.000000629 -0.000000019 31 6 -0.000000171 0.000000869 0.000000173 32 1 0.000000140 -0.000000428 -0.000000713 33 1 -0.000000019 -0.000000459 0.000000467 34 1 -0.000000017 -0.000000922 0.000000205 35 1 0.000000102 0.000000660 -0.000000767 36 1 0.000000134 0.000000430 -0.000000948 37 1 0.000000157 0.000000236 -0.000001275 38 1 -0.000000099 0.000000444 0.000000569 39 1 -0.000000036 0.000000783 0.000000137 40 1 0.000000064 -0.000000736 -0.000000385 41 1 -0.000000043 0.000000880 -0.000000003 42 1 -0.000000141 -0.000001056 0.000000996 43 1 0.000000144 -0.000001036 -0.000000528 44 1 -0.000000250 0.000000248 0.000001814 45 1 0.000000075 -0.000000585 -0.000000423 46 1 -0.000000014 0.000000699 -0.000000038 47 1 0.000000020 -0.000000068 -0.000000184 48 1 -0.000000099 0.000001229 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001814 RMS 0.000000516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000052 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= -3.23D-11 DEPred=-1.17D-11 R= 2.75D+00 Trust test= 2.75D+00 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-5.54323706D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390894D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 -0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -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 0.000143 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.449379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740237 -1.726730 2.571934 2 9 0 -3.562984 -1.071730 1.753731 3 9 0 -7.004192 -1.083823 -1.411496 4 8 0 -0.860877 0.258423 -1.269410 5 7 0 -2.103437 2.031830 0.710580 6 7 0 1.541892 -1.033032 0.241345 7 7 0 -1.798954 2.729495 -0.403092 8 7 0 -3.482869 3.731127 0.711415 9 7 0 8.620902 0.986231 -1.665587 10 6 0 -1.547674 -0.221133 -0.144940 11 6 0 -0.889170 -1.576770 0.259132 12 6 0 -1.407274 0.798714 1.007975 13 6 0 -3.027267 -0.455960 -0.471874 14 6 0 -0.801484 -2.524477 -0.938166 15 6 0 0.471839 -1.400768 0.874599 16 6 0 -3.961824 -0.867182 0.477995 17 6 0 -3.505989 -0.269880 -1.770081 18 6 0 2.641010 -0.979581 1.066898 19 6 0 -5.299326 -1.084666 0.194708 20 6 0 -4.839765 -0.476106 -2.105834 21 6 0 -3.110402 2.639881 1.357014 22 6 0 2.392177 -1.322879 2.372484 23 6 0 -5.716759 -0.880295 -1.111857 24 6 0 3.933572 -0.568407 0.501219 25 6 0 -2.655842 3.736681 -0.357993 26 6 0 5.117450 -0.612715 1.250853 27 6 0 3.990421 -0.117231 -0.824681 28 6 0 6.322802 -0.213584 0.698915 29 6 0 5.191539 0.283515 -1.386917 30 6 0 6.367417 0.238943 -0.627055 31 6 0 7.609977 0.651025 -1.200505 32 1 0 -1.538713 -2.019647 1.021257 33 1 0 -0.345891 1.022462 1.144163 34 1 0 -1.815371 0.405584 1.939293 35 1 0 -0.137768 -2.106998 -1.696573 36 1 0 -1.789400 -2.680586 -1.379117 37 1 0 -0.406966 -3.493560 -0.621791 38 1 0 -1.036868 1.216795 -1.329813 39 1 0 -2.794843 0.038106 -2.528391 40 1 0 -5.988627 -1.401951 0.967910 41 1 0 -5.200519 -0.328858 -3.117459 42 1 0 -3.527673 2.261443 2.279962 43 1 0 3.074636 -1.355146 3.209623 44 1 0 -2.674802 4.499367 -1.124214 45 1 0 5.104022 -0.969971 2.275520 46 1 0 3.073658 -0.085944 -1.403038 47 1 0 7.234553 -0.252402 1.285444 48 1 0 5.227025 0.633208 -2.413310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429017 0.000000 3 F 8.732539 4.675545 0.000000 4 O 4.610892 4.267326 6.289844 0.000000 5 N 5.067336 3.584763 6.182871 2.934159 0.000000 6 N 2.560373 5.324337 8.704598 3.118259 4.785602 7 N 5.929267 4.713067 6.530910 2.781491 1.348967 8 N 7.147332 4.915310 6.331683 4.781023 2.188708 9 N 9.349953 12.820843 15.763669 9.517920 11.034079 10 C 3.857818 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104540 6.358262 2.388551 3.834090 12 C 3.665466 2.949881 6.381479 2.403529 1.446949 13 C 5.007366 2.370545 4.134372 2.416537 2.905298 14 C 3.915879 4.121002 6.385383 2.803174 5.017308 15 C 1.749067 4.142576 7.824176 3.020898 4.294378 16 C 5.218504 1.352190 3.587912 3.733133 3.451372 17 C 6.245474 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242577 9.959078 4.387961 5.630749 19 C 6.522252 2.333582 2.342320 4.862855 4.493592 20 C 7.387963 4.108672 2.352906 4.131669 4.659337 21 C 5.947331 3.760090 6.057411 4.198787 1.342230 22 C 1.712244 5.992484 10.132493 5.132862 5.850346 23 C 7.481949 3.589845 1.337420 4.990099 4.985764 24 C 3.978311 7.617117 11.115701 5.177404 6.576515 25 C 7.068711 5.329456 6.576874 4.018813 2.086508 26 C 4.705983 8.707095 12.419511 6.546067 7.708873 27 C 4.969022 8.038234 11.052609 4.886102 6.641581 28 C 6.079707 9.978868 13.521092 7.463400 8.720294 29 C 6.287104 9.399044 12.272167 6.053608 7.789273 30 C 6.764803 10.295575 13.459755 7.256806 8.761226 31 C 8.190137 11.684625 14.718293 8.480227 9.995464 32 H 2.772005 2.352177 6.055206 3.300942 4.102426 33 H 3.282721 3.886760 7.436451 2.583467 2.072628 34 H 3.387939 2.295874 6.353738 3.350894 2.058493 35 H 4.374431 4.970762 6.948089 2.510094 5.175726 36 H 4.787454 3.943191 5.453875 3.084147 5.164525 37 H 3.825918 4.633445 7.067805 3.834426 5.931540 38 H 5.200584 4.596395 6.395973 0.976268 2.442347 39 H 6.451725 4.489805 4.497199 2.318145 3.865736 40 H 6.925026 2.571052 2.606559 5.835774 5.191509 41 H 8.343610 5.192482 2.594902 4.753176 5.460645 42 H 5.848575 3.374643 6.074854 4.870517 2.131697 43 H 2.448293 6.801319 11.091038 6.176860 6.673025 44 H 8.005516 6.333131 7.070937 4.614869 3.127565 45 H 4.438825 8.683295 12.657642 7.046666 7.962871 46 H 4.892590 7.414983 10.127137 3.951836 5.979521 47 H 6.782687 10.838699 14.515737 8.504364 9.630485 48 H 7.110080 9.875996 12.391711 6.205765 8.090149 6 7 8 9 10 6 N 0.000000 7 N 5.072786 0.000000 8 N 6.940202 2.254099 0.000000 9 N 7.604354 10.639843 12.636688 0.000000 10 C 3.217734 2.972540 4.483156 10.352296 0.000000 11 C 2.491190 4.450861 5.924998 10.035686 1.560337 12 C 3.555362 2.423311 3.604869 10.380146 1.545644 13 C 4.660355 3.414763 4.374864 11.797657 1.533371 14 C 3.017792 5.374521 7.003108 10.081448 2.547823 15 C 1.296632 4.883448 6.480948 8.863269 2.551358 16 C 5.511298 4.288404 4.629074 12.897871 2.575568 17 C 5.487198 3.711991 4.708121 12.192220 2.545282 18 C 1.375665 5.969203 7.734276 6.862216 4.425931 19 C 6.841572 5.211314 5.172848 14.195847 3.864705 20 C 6.822388 4.735161 5.242029 13.547023 3.840311 21 C 6.031488 2.196793 1.321494 12.226781 3.589344 22 C 2.312736 6.456867 7.925799 7.773997 4.803508 23 C 7.385289 5.374210 5.438731 14.469245 4.330207 24 C 2.450213 6.675012 8.575183 5.392867 5.530115 25 C 6.382033 1.323146 1.351902 11.680742 4.115546 26 C 3.739035 7.857642 9.650152 4.830780 6.820956 27 C 2.823189 6.465172 8.545146 4.833850 5.580622 28 C 4.872162 8.708562 10.569394 3.508802 7.915588 29 C 4.207666 7.471126 9.567360 3.511695 6.871256 30 C 5.065346 8.540645 10.536365 2.591367 7.943096 31 C 6.460390 9.668707 11.670206 1.162168 9.259452 32 H 3.327432 4.964962 6.078416 10.930335 2.143536 33 H 2.933234 2.723849 4.167106 9.396775 2.156988 34 H 4.027886 3.299636 3.917585 11.056587 2.192821 35 H 2.780322 5.274874 7.146454 9.288882 2.819909 36 H 4.054361 5.497426 6.953289 11.040925 2.762342 37 H 3.255342 6.380586 7.964591 10.132149 3.498196 38 H 3.765669 1.930764 4.058497 9.666356 1.931964 39 H 5.256049 3.571032 4.960658 11.487498 2.702495 40 H 7.574478 6.041676 5.717787 15.035859 4.728090 41 H 7.565550 5.319019 5.839013 13.959552 4.710707 42 H 6.380441 3.225883 2.149958 12.836721 3.995464 43 H 3.356149 7.313540 8.666723 7.746663 5.822784 44 H 7.088914 2.102278 2.147719 11.841797 4.951012 45 H 4.102513 8.277202 9.913700 5.632716 7.117895 46 H 2.438704 5.715675 7.875849 5.656007 4.791429 47 H 5.840027 9.661631 11.448194 3.487801 8.898004 48 H 4.837743 7.602616 9.758241 3.493153 7.195273 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522310 2.527556 0.000000 14 C 1.529497 3.898468 3.074134 0.000000 15 C 1.504035 2.895959 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394543 3.839256 4.483233 17 C 3.559974 3.641990 1.396117 3.617961 4.908804 18 C 3.670325 4.422037 5.896725 4.272909 2.218035 19 C 4.437994 4.399612 2.449868 4.856649 5.819667 20 C 4.734103 4.806555 2.440365 4.676215 6.160449 21 C 4.890743 2.532265 3.596662 6.104879 5.421441 22 C 3.911260 4.560578 6.181610 4.754336 2.436683 23 C 5.066587 5.087673 2.796963 5.185887 6.520402 24 C 4.932975 5.536286 7.029426 5.321541 3.579921 25 C 5.633359 3.472238 4.210601 6.555711 6.139630 26 C 6.163796 6.680056 8.326390 6.593968 4.726975 27 C 5.207237 5.773448 7.034711 5.363774 4.112838 28 C 7.352837 7.802201 9.426202 7.666532 5.972774 29 C 6.568497 7.038841 8.302584 6.633440 5.497893 30 C 7.532609 7.964452 9.421628 7.689372 6.300909 31 C 8.906689 9.284935 10.719482 8.994739 7.711610 32 H 1.094934 2.821456 2.624948 2.153531 2.108753 33 H 2.799007 1.093227 3.462237 4.138169 2.571652 34 H 2.758716 1.090160 2.832786 4.230011 3.102872 35 H 2.161141 4.167660 3.546127 1.090867 2.735198 36 H 2.170873 4.236716 2.702659 1.093063 3.439532 37 H 2.163939 4.698976 4.014408 1.093096 2.718687 38 H 3.217229 2.403591 2.737856 3.769073 3.739956 39 H 3.742953 3.874243 2.127765 3.615125 4.931725 40 H 5.151446 5.082649 3.426008 5.639117 6.461140 41 H 5.616617 5.716584 3.426120 5.377878 7.018630 42 H 5.077138 2.872911 3.899653 6.379145 5.602048 43 H 4.946339 5.438188 7.182978 5.796188 3.496994 44 H 6.482404 4.455074 5.010493 7.271748 6.979126 45 H 6.352351 6.865267 8.598270 6.900672 4.858527 46 H 4.548557 5.164723 6.182658 4.602095 3.699440 47 H 8.294705 8.709938 10.413191 8.642029 6.871815 48 H 7.030917 7.466359 8.549199 6.963473 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629997 6.807181 0.000000 19 C 1.384363 2.782145 7.988785 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714443 4.289746 6.801721 4.473767 4.969044 22 C 6.646058 7.284093 1.372708 7.997416 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901081 7.784278 1.469617 9.252398 9.152961 25 C 4.857985 4.332352 7.233953 5.526198 5.056881 26 C 9.115661 9.143701 2.510216 10.480811 10.508670 27 C 8.093059 7.557331 2.478433 9.395450 8.929857 28 C 10.307741 10.134310 3.778591 11.665627 11.512534 29 C 9.412017 8.723534 3.757901 10.697275 10.085679 30 C 10.446908 9.952364 4.270877 11.770307 11.326916 31 C 11.791052 11.168580 5.700055 13.099975 12.533401 32 H 2.737659 3.837112 4.307424 3.962270 4.801892 33 H 4.133946 4.488785 3.596626 5.466075 5.744833 34 H 2.891814 4.132057 4.747535 4.171614 5.127123 35 H 4.570481 3.837358 4.077922 5.591403 4.993604 36 H 3.384779 2.985136 5.339002 4.164549 3.833090 37 H 4.554603 4.616777 4.296733 5.514039 5.563912 38 H 4.020758 2.915577 4.908674 5.078329 4.234400 39 H 3.349589 1.084259 6.596232 3.866306 2.150506 40 H 2.152655 3.865446 8.640534 1.083350 3.409542 41 H 3.840761 2.165719 8.911894 3.398744 1.084071 42 H 3.636464 4.776078 7.073077 4.322439 5.333946 43 H 7.563840 8.323453 2.218187 8.904274 9.574160 44 H 5.746594 4.884028 7.942147 6.309445 5.514162 45 H 9.242902 9.538831 2.743590 10.610023 10.877457 46 H 7.324386 6.592443 2.662021 8.582371 7.954145 47 H 11.242277 11.166726 4.655877 12.608746 12.543523 48 H 9.749142 8.803116 4.626057 10.979841 10.132393 21 22 23 24 25 21 C 0.000000 22 C 6.856604 0.000000 23 C 5.027928 8.836931 0.000000 24 C 7.787366 2.539047 9.789186 0.000000 25 C 2.085868 7.650957 5.590527 7.917853 0.000000 26 C 8.848062 3.031419 11.092072 1.401956 9.051502 27 C 7.923582 3.772246 9.741359 1.401714 7.696963 28 C 9.877281 4.413749 12.193212 2.423510 9.865986 29 C 9.055598 4.954799 10.973653 2.423491 8.635069 30 C 9.976477 5.219105 12.145577 2.801503 9.681207 31 C 11.199240 6.624801 13.414719 4.230702 10.752588 32 H 4.928909 4.214641 4.827459 5.685283 6.023755 33 H 3.209965 3.808728 6.128322 4.610644 3.867729 34 H 2.647307 4.569322 5.117013 6.005586 4.132810 35 H 6.379170 4.855172 5.742110 4.875793 6.502390 36 H 6.126894 5.779574 4.328582 6.383524 6.555512 37 H 6.988801 4.638183 5.938284 5.353311 7.576504 38 H 3.680185 5.649363 5.132900 5.589714 3.148863 39 H 4.686703 7.264712 3.374555 7.403915 4.290619 40 H 4.977146 8.498056 2.161358 9.968081 6.266659 41 H 5.762197 9.422133 2.143135 9.827707 5.533412 42 H 1.081279 6.921023 5.115374 8.175705 3.145668 43 H 7.592568 1.080552 9.807614 2.948251 8.455351 44 H 3.131122 8.473472 6.180163 8.484985 1.081269 45 H 9.019504 2.736430 11.338944 2.163181 9.450050 46 H 7.300042 4.031004 8.831036 2.144392 6.966473 47 H 10.741905 5.077025 13.186272 3.407542 10.790439 48 H 9.367752 5.896310 11.124337 3.407547 8.717538 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807105 6.131721 8.072743 7.510003 8.386004 33 H 5.703795 4.896820 6.796875 6.133151 6.987104 34 H 7.040944 6.451365 8.255408 7.757279 8.577409 35 H 6.207859 4.664903 7.145792 5.849098 6.997482 36 H 7.674465 6.347009 8.729957 7.584159 8.696144 37 H 6.505785 5.547772 7.602123 6.796688 7.734590 38 H 6.919724 5.225746 7.767011 6.298200 7.501567 39 H 8.792646 6.997611 9.675241 8.071275 9.359617 40 H 11.137679 10.219848 12.371574 11.549118 12.566156 41 H 11.208176 9.474967 12.139396 10.552945 11.846589 42 H 9.168315 8.474588 10.278975 9.663481 10.509713 43 H 2.925931 4.318183 4.261150 5.319274 5.301286 44 H 9.617355 8.113439 10.319524 8.928703 10.008002 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302486 3.269917 0.000000 34 H 9.937594 2.607887 1.781051 0.000000 35 H 8.238952 3.058901 4.231621 4.727255 0.000000 36 H 9.973958 2.502295 4.707784 4.531773 1.776984 37 H 9.043444 2.480500 4.849411 4.872995 1.774874 38 H 8.666300 4.031617 2.576000 3.457049 3.462729 39 H 10.507104 4.290945 4.522608 4.588530 3.514746 40 H 13.922600 4.492898 6.144047 4.650466 6.467543 41 H 12.990138 5.778976 6.599614 6.129386 5.550869 42 H 11.779404 4.885493 3.598452 2.547989 6.810842 43 H 6.636511 5.149126 4.649639 5.350334 5.912324 44 H 10.981450 6.956384 4.760066 5.184858 7.099873 45 H 4.581505 6.841120 5.911963 7.062804 6.674333 46 H 4.600254 5.557911 4.405691 5.942675 3.805795 47 H 2.671529 8.953388 7.688197 9.097340 8.165970 48 H 2.673887 8.037979 6.623030 8.282048 6.066585 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969674 4.804739 0.000000 39 H 3.118177 4.670090 2.432359 0.000000 40 H 4.977645 6.169029 6.054525 4.949560 0.000000 41 H 4.493127 6.262735 4.787558 2.503785 4.296846 42 H 6.390158 7.160939 4.508423 5.347947 4.604154 43 H 6.817051 5.601259 6.642727 8.325667 9.336499 44 H 7.238829 8.323604 3.674286 4.678566 7.084064 45 H 7.987606 6.718177 7.449222 9.299777 11.177805 46 H 5.511994 4.933248 4.312646 5.976714 9.459296 47 H 9.717392 8.516775 8.798552 10.733989 13.276852 48 H 7.828219 7.209827 6.383643 8.044735 11.889717 41 42 43 44 45 41 H 0.000000 42 H 6.216127 0.000000 43 H 10.467255 7.585148 0.000000 44 H 5.802071 4.162224 9.279736 0.000000 45 H 11.648125 9.216736 2.267006 10.098611 0.000000 46 H 8.453417 7.915320 4.784090 7.358506 4.293678 47 H 13.191756 11.096576 4.714173 11.250826 2.456485 48 H 10.495479 10.065918 6.340639 8.890884 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757726 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740331098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2131 1090. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3307 2883. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000330 -0.000001054 -0.000000572 2 9 0.000000099 -0.000000902 -0.000000236 3 9 0.000000017 0.000000116 -0.000000304 4 8 -0.000000108 0.000000462 0.000000229 5 7 -0.000000100 -0.000000137 0.000000932 6 7 0.000000069 -0.000000167 -0.000000527 7 7 -0.000000427 -0.000000307 0.000000935 8 7 -0.000000704 -0.000000888 0.000001417 9 7 -0.000000025 0.000001146 0.000000225 10 6 -0.000000140 0.000000024 -0.000000078 11 6 0.000000101 -0.000000297 -0.000000655 12 6 -0.000000057 -0.000000490 0.000000409 13 6 0.000000048 -0.000000031 0.000000120 14 6 0.000000067 0.000000441 -0.000000804 15 6 -0.000000112 -0.000000130 -0.000000479 16 6 0.000000140 -0.000000310 -0.000000573 17 6 0.000000077 0.000000452 0.000000104 18 6 0.000000334 -0.000000232 -0.000000179 19 6 0.000000004 -0.000000403 -0.000000370 20 6 0.000000053 0.000000541 -0.000000151 21 6 -0.000000052 -0.000000590 0.000001150 22 6 -0.000000070 -0.000000677 -0.000000547 23 6 0.000000011 0.000000024 0.000000084 24 6 0.000000005 0.000000011 -0.000000308 25 6 0.000000385 0.000000313 0.000001739 26 6 -0.000000019 -0.000000148 -0.000000274 27 6 0.000000059 0.000000484 0.000000017 28 6 0.000000100 0.000000181 -0.000000394 29 6 0.000000077 0.000000847 0.000000093 30 6 0.000000021 0.000000607 0.000000038 31 6 -0.000000302 0.000000812 0.000000310 32 1 0.000000151 -0.000000531 -0.000000714 33 1 -0.000000051 -0.000000460 0.000000405 34 1 0.000000032 -0.000000769 0.000000226 35 1 0.000000094 0.000000618 -0.000000779 36 1 0.000000135 0.000000409 -0.000000962 37 1 0.000000218 0.000000187 -0.000001302 38 1 -0.000000100 0.000000437 0.000000459 39 1 -0.000000070 0.000000818 0.000000046 40 1 0.000000124 -0.000000710 -0.000000423 41 1 -0.000000040 0.000000884 -0.000000023 42 1 -0.000000050 -0.000001090 0.000000886 43 1 0.000000086 -0.000001054 -0.000000558 44 1 -0.000000327 0.000000296 0.000001772 45 1 0.000000089 -0.000000558 -0.000000401 46 1 -0.000000059 0.000000718 -0.000000057 47 1 -0.000000022 -0.000000080 -0.000000174 48 1 -0.000000092 0.000001188 0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001772 RMS 0.000000522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000071 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= 2.73D-12 DEPred=-1.45D-11 R=-1.88D-01 Trust test=-1.88D-01 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.06493834D-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= 2.34390883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 -0.00819 D29 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D30 -0.90346 0.00000 0.00000 -0.00001 -0.00001 -0.90347 D31 1.25887 -0.00000 0.00000 -0.00001 -0.00001 1.25886 D32 -2.97453 0.00000 0.00000 -0.00001 -0.00001 -2.97454 D33 -2.97404 -0.00000 0.00000 -0.00001 -0.00001 -2.97405 D34 -0.81172 -0.00000 0.00000 -0.00001 -0.00001 -0.81173 D35 1.23807 -0.00000 0.00000 -0.00001 -0.00001 1.23806 D36 1.19296 -0.00000 0.00000 -0.00001 -0.00001 1.19295 D37 -2.92790 -0.00000 0.00000 -0.00001 -0.00001 -2.92791 D38 -0.87811 -0.00000 0.00000 -0.00001 -0.00001 -0.87812 D39 1.17325 0.00000 0.00000 0.00001 0.00001 1.17326 D40 -0.91099 -0.00000 0.00000 0.00001 0.00001 -0.91099 D41 -3.01159 -0.00000 0.00000 0.00001 0.00001 -3.01159 D42 -3.05883 0.00000 0.00000 0.00001 0.00001 -3.05882 D43 1.14012 0.00000 0.00000 0.00001 0.00001 1.14012 D44 -0.96048 0.00000 0.00000 0.00001 0.00001 -0.96048 D45 -0.95436 0.00000 0.00000 0.00001 0.00001 -0.95436 D46 -3.03861 0.00000 0.00000 0.00001 0.00001 -3.03860 D47 1.14398 -0.00000 0.00000 0.00001 0.00001 1.14399 D48 -3.08297 -0.00000 0.00000 0.00000 0.00000 -3.08297 D49 0.06580 -0.00000 0.00000 0.00001 0.00001 0.06581 D50 1.14053 0.00000 0.00000 0.00000 0.00000 1.14054 D51 -1.99388 0.00000 0.00000 0.00001 0.00001 -1.99387 D52 -0.97178 -0.00000 0.00000 0.00000 0.00000 -0.97178 D53 2.17700 -0.00000 0.00000 0.00000 0.00000 2.17700 D54 1.12403 0.00000 0.00000 -0.00001 -0.00001 1.12402 D55 -0.97686 0.00000 0.00000 -0.00001 -0.00001 -0.97687 D56 -3.06856 0.00000 0.00000 -0.00001 -0.00001 -3.06857 D57 -1.06571 -0.00000 0.00000 -0.00001 -0.00001 -1.06571 D58 3.11659 -0.00000 0.00000 -0.00001 -0.00001 3.11658 D59 1.02489 -0.00000 0.00000 -0.00001 -0.00001 1.02488 D60 -3.11801 -0.00000 0.00000 -0.00001 -0.00001 -3.11802 D61 1.06429 -0.00000 0.00000 -0.00001 -0.00001 1.06428 D62 -1.02741 -0.00000 0.00000 -0.00001 -0.00001 -1.02742 D63 1.93176 -0.00000 0.00000 -0.00003 -0.00003 1.93173 D64 -1.23352 -0.00000 0.00000 -0.00003 -0.00003 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3.13218 -0.00000 0.00000 -0.00000 -0.00000 3.13218 D84 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D85 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D86 -3.13412 -0.00000 0.00000 -0.00000 -0.00000 -3.13412 D87 3.13798 0.00000 0.00000 0.00001 0.00001 3.13798 D88 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D89 -3.03442 -0.00000 0.00000 -0.00001 -0.00001 -3.03443 D90 0.10804 -0.00000 0.00000 -0.00001 -0.00001 0.10803 D91 0.11334 -0.00000 0.00000 -0.00001 -0.00001 0.11333 D92 -3.02738 -0.00000 0.00000 -0.00001 -0.00001 -3.02739 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 0.00168 -0.00000 0.00000 -0.00000 -0.00000 0.00168 D95 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D96 -3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14015 D97 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D98 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D99 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D100 3.13837 0.00000 0.00000 -0.00000 -0.00000 3.13837 D101 -3.13561 -0.00000 0.00000 -0.00000 -0.00000 -3.13562 D102 0.01473 -0.00000 0.00000 -0.00000 -0.00000 0.01473 D103 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 -0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 -0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 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 0.000049 0.000004 NO Predicted change in Energy=-2.847067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740243 -1.726666 2.571950 2 9 0 -3.562996 -1.071741 1.753720 3 9 0 -7.004167 -1.083858 -1.411548 4 8 0 -0.860872 0.258470 -1.269379 5 7 0 -2.103482 2.031837 0.710616 6 7 0 1.541905 -1.033019 0.241348 7 7 0 -1.798995 2.729522 -0.403042 8 7 0 -3.482968 3.731090 0.711437 9 7 0 8.620937 0.986119 -1.665634 10 6 0 -1.547675 -0.221107 -0.144921 11 6 0 -0.889159 -1.576741 0.259141 12 6 0 -1.407300 0.798731 1.008005 13 6 0 -3.027261 -0.455947 -0.471874 14 6 0 -0.801466 -2.524438 -0.938165 15 6 0 0.471848 -1.400733 0.874608 16 6 0 -3.961824 -0.867189 0.477980 17 6 0 -3.505970 -0.269864 -1.770085 18 6 0 2.641022 -0.979558 1.066901 19 6 0 -5.299320 -1.084689 0.194677 20 6 0 -4.839740 -0.476107 -2.105856 21 6 0 -3.110482 2.639849 1.357033 22 6 0 2.392185 -1.322826 2.372494 23 6 0 -5.716740 -0.880315 -1.111891 24 6 0 3.933588 -0.568409 0.501213 25 6 0 -2.655911 3.736685 -0.357948 26 6 0 5.117464 -0.612700 1.250852 27 6 0 3.990445 -0.117276 -0.824701 28 6 0 6.322821 -0.213598 0.698904 29 6 0 5.191567 0.283442 -1.386948 30 6 0 6.367443 0.238886 -0.627081 31 6 0 7.610008 0.650938 -1.200542 32 1 0 -1.538699 -2.019630 1.021262 33 1 0 -0.345920 1.022496 1.144200 34 1 0 -1.815394 0.405588 1.939319 35 1 0 -0.137759 -2.106944 -1.696572 36 1 0 -1.789382 -2.680558 -1.379114 37 1 0 -0.406933 -3.493518 -0.621800 38 1 0 -1.036878 1.216840 -1.329776 39 1 0 -2.794820 0.038136 -2.528386 40 1 0 -5.988625 -1.401988 0.967869 41 1 0 -5.200483 -0.328857 -3.117484 42 1 0 -3.527763 2.261386 2.279966 43 1 0 3.074642 -1.355083 3.209634 44 1 0 -2.674877 4.499380 -1.124160 45 1 0 5.104031 -0.969921 2.275531 46 1 0 3.073683 -0.086001 -1.403062 47 1 0 7.234570 -0.252404 1.285436 48 1 0 5.227058 0.633102 -2.413351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429028 0.000000 3 F 8.732545 4.675546 0.000000 4 O 4.610872 4.267324 6.289843 0.000000 5 N 5.067315 3.584751 6.182867 2.934159 0.000000 6 N 2.560374 5.324357 8.704596 3.118265 4.785645 7 N 5.929243 4.713059 6.530908 2.781495 1.348967 8 N 7.147316 4.915276 6.331637 4.781015 2.188708 9 N 9.349954 12.820881 15.763668 9.517941 11.034185 10 C 3.857806 2.896538 5.667626 1.402176 2.473180 11 C 2.833111 3.104544 6.358258 2.388550 3.834090 12 C 3.665446 2.949879 6.381481 2.403527 1.446949 13 C 5.007362 2.370544 4.134372 2.416536 2.905292 14 C 3.915892 4.120997 6.385362 2.803179 5.017306 15 C 1.749068 4.142589 7.824175 3.020890 4.294387 16 C 5.218510 1.352190 3.587912 3.733132 3.451363 17 C 6.245468 3.614341 3.609503 2.743426 3.663152 18 C 2.536987 6.242601 9.959079 4.387959 5.630787 19 C 6.522261 2.333582 2.342320 4.862854 4.493585 20 C 7.387961 4.108671 2.352906 4.131668 4.659334 21 C 5.947315 3.760057 6.057378 4.198779 1.342230 22 C 1.712244 5.992504 10.132497 5.132847 5.850353 23 C 7.481953 3.589845 1.337420 4.990098 4.985759 24 C 3.978312 7.617145 11.115702 5.177410 6.576576 25 C 7.068689 5.329438 6.576856 4.018812 2.086508 26 C 4.705983 8.707122 12.419512 6.546068 7.708923 27 C 4.969022 8.038266 11.052608 4.886123 6.641674 28 C 6.079708 9.978898 13.521093 7.463406 8.720361 29 C 6.287105 9.399079 12.272165 6.053633 7.789377 30 C 6.764804 10.295610 13.459754 7.256823 8.761318 31 C 8.190138 11.684661 14.718293 8.480247 9.995564 32 H 2.772010 2.352183 6.055210 3.300943 4.102422 33 H 3.282699 3.886762 7.436452 2.583462 2.072628 34 H 3.387921 2.295878 6.353748 3.350894 2.058493 35 H 4.374446 4.970755 6.948057 2.510094 5.175725 36 H 4.787464 3.943177 5.453850 3.084162 5.164522 37 H 3.825940 4.633447 7.067790 3.834427 5.931539 38 H 5.200562 4.596392 6.395970 0.976267 2.442348 39 H 6.451714 4.489805 4.497198 2.318146 3.865737 40 H 6.925039 2.571051 2.606560 5.835773 5.191500 41 H 8.343606 5.192482 2.594902 4.753175 5.460644 42 H 5.848563 3.374598 6.074810 4.870506 2.131696 43 H 2.448292 6.801339 11.091045 6.176842 6.673027 44 H 8.005493 6.333114 7.070919 4.614869 3.127565 45 H 4.438826 8.683318 12.657645 7.046659 7.962899 46 H 4.892590 7.415016 10.127134 3.951868 5.979625 47 H 6.782687 10.838728 14.515738 8.504367 9.630545 48 H 7.110080 9.876033 12.391708 6.205798 8.090269 6 7 8 9 10 6 N 0.000000 7 N 5.072827 0.000000 8 N 6.940250 2.254099 0.000000 9 N 7.604353 10.639952 12.636844 0.000000 10 C 3.217749 2.972541 4.483143 10.352325 0.000000 11 C 2.491190 4.450864 5.924988 10.035683 1.560338 12 C 3.555402 2.423311 3.604869 10.380221 1.545644 13 C 4.660362 3.414761 4.374834 11.797675 1.533370 14 C 3.017776 5.374525 7.003090 10.081414 2.547822 15 C 1.296631 4.883455 6.480957 8.863268 2.551359 16 C 5.511309 4.288398 4.629036 12.897895 2.575566 17 C 5.487195 3.711993 4.708090 12.192222 2.545281 18 C 1.375665 5.969235 7.734327 6.862216 4.425940 19 C 6.841579 5.211309 5.172804 14.195863 3.864704 20 C 6.822383 4.735162 5.241991 13.547019 3.840310 21 C 6.031535 2.196793 1.321494 12.226918 3.589331 22 C 2.312736 6.456866 7.925819 7.773998 4.803505 23 C 7.385289 5.374208 5.438687 14.469249 4.330206 24 C 2.450213 6.675069 8.575266 5.392867 5.530132 25 C 6.382076 1.323146 1.351902 11.680879 4.115542 26 C 3.739035 7.857686 9.650229 4.830780 6.820968 27 C 2.823188 6.465267 8.545264 4.833850 5.580650 28 C 4.872162 8.708624 10.569494 3.508802 7.915605 29 C 4.207665 7.471234 9.567500 3.511694 6.871287 30 C 5.065346 8.540737 10.536495 2.591367 7.943121 31 C 6.460389 9.668809 11.670352 1.162168 9.259480 32 H 3.327430 4.964962 6.078401 10.930331 2.143537 33 H 2.933287 2.723843 4.167113 9.396862 2.156988 34 H 4.027922 3.299636 3.917584 11.056659 2.192823 35 H 2.780309 5.274878 7.146438 9.288851 2.819906 36 H 4.054350 5.497433 6.953263 11.040894 2.762345 37 H 3.255311 6.380589 7.964576 10.132086 3.498197 38 H 3.765689 1.930769 4.058493 9.666407 1.931965 39 H 5.256042 3.571038 4.960636 11.487494 2.702495 40 H 7.574487 6.041670 5.717741 15.035880 4.728088 41 H 7.565540 5.319022 5.838977 13.959537 4.710706 42 H 6.380486 3.225883 2.149958 12.836860 3.995447 43 H 3.356148 7.313533 8.666741 7.746667 5.822779 44 H 7.088956 2.102279 2.147719 11.841942 4.951009 45 H 4.102514 8.277222 9.913751 5.632716 7.117900 46 H 2.438702 5.715786 7.875974 5.656006 4.791464 47 H 5.840027 9.661684 11.448289 3.487802 8.898018 48 H 4.837741 7.602746 9.758401 3.493152 7.195309 11 12 13 14 15 11 C 0.000000 12 C 2.544040 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898470 3.074125 0.000000 15 C 1.504035 2.895969 3.866445 2.483986 0.000000 16 C 3.161111 3.095450 1.394543 3.839245 4.483239 17 C 3.559970 3.641992 1.396117 3.617946 4.908799 18 C 3.670325 4.422069 5.896731 4.272900 2.218035 19 C 4.437993 4.399613 2.449868 4.856634 5.819671 20 C 4.734099 4.806557 2.440365 4.676197 6.160443 21 C 4.890734 2.532265 3.596635 6.104863 5.421451 22 C 3.911260 4.560583 6.181610 4.754339 2.436683 23 C 5.066584 5.087675 2.796963 5.185869 6.520401 24 C 4.932974 5.536334 7.029436 5.321523 3.579921 25 C 5.633357 3.472237 4.210588 6.555706 6.139636 26 C 6.163797 6.680094 8.326398 6.593957 4.726975 27 C 5.207234 5.773520 7.034727 5.363741 4.112838 28 C 7.352837 7.802250 9.426213 7.666514 5.972775 29 C 6.568495 7.038918 8.302602 6.633404 5.497892 30 C 7.532607 7.964519 9.421643 7.689343 6.300909 31 C 8.906687 9.285007 10.719499 8.994707 7.711610 32 H 1.094934 2.821454 2.624953 2.153531 2.108754 33 H 2.799013 1.093227 3.462236 4.138177 2.571666 34 H 2.758720 1.090160 2.832792 4.230013 3.102883 35 H 2.161141 4.167664 3.546111 1.090867 2.735200 36 H 2.170873 4.236718 2.702651 1.093063 3.439531 37 H 2.163939 4.698979 4.014403 1.093096 2.718684 38 H 3.217231 2.403591 2.737853 3.769076 3.739953 39 H 3.742950 3.874246 2.127766 3.615114 4.931717 40 H 5.151445 5.082649 3.426008 5.639102 6.461147 41 H 5.616611 5.716586 3.426120 5.377858 7.018622 42 H 5.077124 2.872909 3.899619 6.379120 5.602057 43 H 4.946339 5.438188 7.182978 5.796192 3.496994 44 H 6.482404 4.455074 5.010481 7.271745 6.979132 45 H 6.352353 6.865288 8.598274 6.900671 4.858529 46 H 4.548554 5.164804 6.182677 4.602053 3.699438 47 H 8.294705 8.709980 10.413201 8.642015 6.871815 48 H 7.030913 7.466446 8.549220 6.963429 6.128554 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630010 6.807178 0.000000 19 C 1.384363 2.782145 7.988796 0.000000 20 C 2.756789 1.390762 8.141354 2.423641 0.000000 21 C 3.714409 4.289722 6.801771 4.473731 4.969015 22 C 6.646068 7.284087 1.372708 7.997427 8.548291 23 C 2.368036 2.386079 8.637660 1.386769 1.385813 24 C 7.901098 7.784276 1.469617 9.252411 9.152957 25 C 4.857967 4.332340 7.233992 5.526179 5.056867 26 C 9.115677 9.143698 2.510216 10.480823 10.508665 27 C 8.093079 7.557332 2.478433 9.395464 8.929853 28 C 10.307759 10.134308 3.778591 11.665641 11.512530 29 C 9.412039 8.723537 3.757901 10.697290 10.085676 30 C 10.446929 9.952365 4.270877 11.770323 11.326912 31 C 11.791075 11.168582 5.700055 13.099992 12.533397 32 H 2.737665 3.837116 4.307425 3.962275 4.801895 33 H 4.133947 4.488783 3.596668 5.466076 5.744831 34 H 2.891821 4.132065 4.747567 4.171623 5.127132 35 H 4.570464 3.837332 4.077917 5.591381 4.993573 36 H 3.384761 2.985126 5.338995 4.164526 3.833072 37 H 4.554599 4.616767 4.296712 5.514032 5.563899 38 H 4.020755 2.915575 4.908683 5.078326 4.234398 39 H 3.349589 1.084259 6.596224 3.866306 2.150505 40 H 2.152655 3.865446 8.640548 1.083350 3.409542 41 H 3.840760 2.165719 8.911885 3.398744 1.084071 42 H 3.636419 4.776046 7.073129 4.322391 5.333909 43 H 7.563850 8.323447 2.218187 8.904287 9.574156 44 H 5.746577 4.884018 7.942184 6.309426 5.514148 45 H 9.242915 9.538827 2.743591 10.610035 10.877453 46 H 7.324407 6.592447 2.662020 8.582385 7.954142 47 H 11.242294 11.166724 4.655877 12.608761 12.543518 48 H 9.749166 8.803120 4.626057 10.979857 10.132390 21 22 23 24 25 21 C 0.000000 22 C 6.856624 0.000000 23 C 5.027895 8.836935 0.000000 24 C 7.787443 2.539048 9.789189 0.000000 25 C 2.085868 7.650963 5.590509 7.917922 0.000000 26 C 8.848132 3.031420 11.092075 1.401956 9.051560 27 C 7.923690 3.772246 9.741362 1.401714 7.697072 28 C 9.877372 4.413750 12.193215 2.423510 9.866067 29 C 9.055722 4.954800 10.973657 2.423491 8.635197 30 C 9.976592 5.219107 12.145581 2.801503 9.681320 31 C 11.199369 6.624803 13.414723 4.230702 10.752715 32 H 4.928894 4.214643 4.827464 5.685281 6.023749 33 H 3.209973 3.808735 6.128323 4.610706 3.867729 34 H 2.647307 4.569330 5.117023 6.005632 4.132810 35 H 6.379156 4.855178 5.742081 4.875779 6.502385 36 H 6.126870 5.779575 4.328559 6.383509 6.555506 37 H 6.988787 4.638184 5.938272 5.353274 7.576500 38 H 3.680181 5.649352 5.132898 5.589738 3.148863 39 H 4.686687 7.264699 3.374555 7.403907 4.290613 40 H 4.977109 8.498071 2.161357 9.968097 6.266637 41 H 5.762172 9.422125 2.143135 9.827697 5.533400 42 H 1.081279 6.921049 5.115330 8.175786 3.145668 43 H 7.592587 1.080552 9.807619 2.948252 8.455352 44 H 3.131122 8.473475 6.180146 8.485053 1.081269 45 H 9.019551 2.736431 11.338948 2.163181 9.450082 46 H 7.300156 4.031004 8.831039 2.144392 6.966595 47 H 10.741990 5.077026 13.186276 3.407542 10.790512 48 H 9.367892 5.896310 11.124340 3.407547 8.717689 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807104 6.131718 8.072742 7.510000 8.386001 33 H 5.703842 4.896909 6.796935 6.133244 6.987184 34 H 7.040981 6.451431 8.255456 7.757350 8.577472 35 H 6.207853 4.664869 7.145779 5.849062 6.997456 36 H 7.674456 6.346982 8.729941 7.584128 8.696120 37 H 6.505758 5.547712 7.602086 6.796622 7.734535 38 H 6.919739 5.225796 7.767037 6.298256 7.501610 39 H 8.792637 6.997608 9.675233 8.071272 9.359612 40 H 11.137696 10.219865 12.371593 11.549136 12.566175 41 H 11.208165 9.474956 12.139384 10.552932 11.846576 42 H 9.168391 8.474694 10.279071 9.663604 10.509831 43 H 2.925932 4.318185 4.261152 5.319276 5.301288 44 H 9.617412 8.113550 10.319606 8.928837 10.008119 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786071 0.000000 33 H 8.302570 3.269919 0.000000 34 H 9.937662 2.607886 1.781051 0.000000 35 H 8.238923 3.058901 4.231633 4.727259 0.000000 36 H 9.973930 2.502293 4.707792 4.531772 1.776983 37 H 9.043384 2.480502 4.849419 4.872999 1.774873 38 H 8.666348 4.031618 2.575995 3.457051 3.462729 39 H 10.507100 4.290948 4.522606 4.588537 3.514720 40 H 13.922620 4.492903 6.144049 4.650473 6.467522 41 H 12.990125 5.778979 6.599613 6.129395 5.550835 42 H 11.779534 4.885470 3.598463 2.547987 6.810822 43 H 6.636514 5.149128 4.649640 5.350338 5.912332 44 H 10.981584 6.956381 4.760065 5.184858 7.099869 45 H 4.581505 6.841122 5.911989 7.062826 6.674338 46 H 4.600254 5.557908 4.405792 5.942747 3.805749 47 H 2.671529 8.953386 7.688248 9.097382 8.165961 48 H 2.673887 8.037974 6.623133 8.282128 6.066539 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969685 4.804740 0.000000 39 H 3.118177 4.670081 2.432358 0.000000 40 H 4.977621 6.169022 6.054522 4.949560 0.000000 41 H 4.493111 6.262719 4.787555 2.503784 4.296846 42 H 6.390121 7.160918 4.508417 5.347924 4.604102 43 H 6.817053 5.601263 6.642713 8.325654 9.336516 44 H 7.238826 8.323602 3.674288 4.678561 7.084043 45 H 7.987606 6.718168 7.449223 9.299766 11.177821 46 H 5.511960 4.933176 4.312711 5.976713 9.459311 47 H 9.717379 8.516744 8.798572 10.733979 13.276870 48 H 7.828181 7.209750 6.383712 8.044735 11.889735 41 42 43 44 45 41 H 0.000000 42 H 6.216093 0.000000 43 H 10.467247 7.585175 0.000000 44 H 5.802060 4.162224 9.279735 0.000000 45 H 11.648115 9.216791 2.267007 10.098641 0.000000 46 H 8.453405 7.915429 4.784091 7.358631 4.293678 47 H 13.191744 11.096668 4.714174 11.250899 2.456484 48 H 10.495465 10.066054 6.340642 8.891046 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757738 0.0628110 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1732054442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2468 883. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1448. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3385 2820. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 -0.000000131 -0.000000764 -0.000000760 2 9 0.000000067 -0.000000849 -0.000000399 3 9 0.000000070 0.000000136 -0.000000199 4 8 0.000000012 0.000000382 0.000000035 5 7 -0.000000180 -0.000000679 0.000000703 6 7 0.000000039 0.000000191 -0.000000221 7 7 0.000000235 0.000000522 0.000001285 8 7 0.000000454 0.000000040 0.000001668 9 7 -0.000000126 0.000001137 0.000000318 10 6 0.000000246 -0.000000133 0.000000046 11 6 0.000000068 0.000000058 -0.000000392 12 6 0.000000002 -0.000000448 0.000000311 13 6 -0.000000019 0.000000053 -0.000000395 14 6 0.000000214 0.000000116 -0.000001059 15 6 0.000000343 -0.000000581 -0.000000486 16 6 -0.000000079 -0.000000577 0.000000267 17 6 -0.000000146 0.000000489 -0.000000170 18 6 -0.000000276 -0.000000258 -0.000000639 19 6 0.000000127 -0.000000369 -0.000000186 20 6 -0.000000120 0.000000473 0.000000062 21 6 -0.000000284 -0.000000870 0.000001085 22 6 0.000000340 -0.000000921 -0.000000415 23 6 0.000000058 0.000000177 -0.000000624 24 6 0.000000088 0.000000074 -0.000000170 25 6 -0.000001044 -0.000000507 0.000001209 26 6 0.000000200 -0.000000224 -0.000000263 27 6 -0.000000091 0.000000650 -0.000000247 28 6 -0.000000079 0.000000051 0.000000033 29 6 -0.000000058 0.000000798 0.000000109 30 6 0.000000026 0.000000648 -0.000000056 31 6 -0.000000046 0.000000911 0.000000105 32 1 0.000000100 -0.000000420 -0.000000699 33 1 -0.000000049 -0.000000454 0.000000477 34 1 -0.000000047 -0.000000960 0.000000225 35 1 0.000000079 0.000000660 -0.000000732 36 1 0.000000121 0.000000431 -0.000000945 37 1 0.000000144 0.000000247 -0.000001266 38 1 -0.000000083 0.000000456 0.000000592 39 1 -0.000000021 0.000000768 0.000000176 40 1 0.000000048 -0.000000743 -0.000000369 41 1 -0.000000028 0.000000877 0.000000039 42 1 -0.000000182 -0.000001061 0.000001049 43 1 0.000000199 -0.000001028 -0.000000474 44 1 -0.000000229 0.000000227 0.000001822 45 1 0.000000065 -0.000000595 -0.000000424 46 1 0.000000014 0.000000689 -0.000000016 47 1 0.000000058 -0.000000063 -0.000000171 48 1 -0.000000099 0.000001241 0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001822 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000459 RMS 0.000000090 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -4.73D-11 DEPred=-2.85D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.72013551D-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= 2.34390899D-03 Quartic linear search produced a step of -0.17766. Iteration 1 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 -0.00000 0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 -0.00000 0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 0.00000 2.73434 R9 2.53645 0.00000 -0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 -0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 -0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 -0.00000 -0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 -0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 -0.00000 0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 -0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 0.00000 -0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 -0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 0.00000 -0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 -0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 -0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 -0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 0.00000 0.00000 -0.00000 0.00000 2.27579 A6 1.95767 -0.00000 -0.00000 0.00000 -0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 -0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 0.00000 -0.00000 0.00000 0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 -0.00000 0.00000 0.00000 1.87477 A21 1.94475 0.00000 0.00000 -0.00000 0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89472 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94474 -0.00000 -0.00000 0.00000 0.00000 1.94474 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 -0.00000 -0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 -0.00000 0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 -0.00000 0.00000 -0.00000 1.93101 A32 1.92138 -0.00000 -0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 -0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 -0.00000 0.00000 1.89267 A36 1.98248 0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 -0.00000 -0.00000 0.00000 -0.00000 2.11082 A38 2.18966 0.00000 0.00000 -0.00000 -0.00000 2.18966 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 -0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 0.00000 0.00000 -0.00000 0.00000 2.13361 A43 2.05251 -0.00000 -0.00000 -0.00000 -0.00000 2.05251 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 -0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 -0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 -0.00000 -0.00000 0.00000 0.00000 2.12242 A51 2.06803 0.00000 -0.00000 0.00000 0.00000 2.06803 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 -0.00000 -0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 -0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 -0.00000 -0.00000 -0.00000 1.92268 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 0.00000 -0.00000 0.00000 -0.00000 2.25213 A60 2.06965 -0.00000 -0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 -0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 -0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 -0.00000 0.00000 0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 -0.00000 0.00000 -0.00000 2.00426 A67 2.12249 -0.00000 -0.00000 0.00000 -0.00000 2.12249 A68 2.15643 0.00000 0.00000 -0.00000 0.00000 2.15643 A69 2.10937 0.00000 -0.00000 0.00000 0.00000 2.10937 A70 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 -0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 -0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 -0.00000 0.00000 2.10118 A77 2.09006 -0.00000 -0.00000 0.00000 0.00000 2.09006 A78 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 -0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 -0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 -0.00000 0.00000 2.09058 A82 2.09473 0.00000 -0.00000 0.00000 0.00000 2.09473 A83 2.09787 -0.00000 -0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 -0.00000 -0.00000 -0.00000 -0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D3 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D5 -2.79238 0.00000 0.00000 -0.00000 -0.00000 -2.79238 D6 -0.71241 -0.00000 0.00000 -0.00000 -0.00000 -0.71242 D7 1.41114 -0.00000 0.00000 -0.00000 -0.00000 1.41114 D8 3.10117 -0.00000 0.00000 -0.00001 -0.00001 3.10116 D9 0.00208 -0.00000 -0.00000 -0.00000 -0.00000 0.00207 D10 -0.99656 0.00000 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-3.14094 D119 3.13648 0.00000 -0.00000 0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 -0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D124 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.865583D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726650 2.571953 2 9 0 -3.562999 -1.071736 1.753720 3 9 0 -7.004167 -1.083853 -1.411552 4 8 0 -0.860870 0.258470 -1.269376 5 7 0 -2.103481 2.031835 0.710620 6 7 0 1.541906 -1.033024 0.241346 7 7 0 -1.798993 2.729523 -0.403036 8 7 0 -3.482970 3.731086 0.711441 9 7 0 8.620937 0.986121 -1.665632 10 6 0 -1.547675 -0.221108 -0.144920 11 6 0 -0.889159 -1.576743 0.259141 12 6 0 -1.407298 0.798729 1.008007 13 6 0 -3.027261 -0.455947 -0.471874 14 6 0 -0.801467 -2.524439 -0.938165 15 6 0 0.471848 -1.400733 0.874607 16 6 0 -3.961826 -0.867186 0.477980 17 6 0 -3.505969 -0.269866 -1.770087 18 6 0 2.641022 -0.979557 1.066899 19 6 0 -5.299321 -1.084684 0.194675 20 6 0 -4.839738 -0.476107 -2.105858 21 6 0 -3.110484 2.639844 1.357035 22 6 0 2.392184 -1.322818 2.372494 23 6 0 -5.716740 -0.880311 -1.111894 24 6 0 3.933589 -0.568411 0.501211 25 6 0 -2.655915 3.736681 -0.357946 26 6 0 5.117464 -0.612702 1.250850 27 6 0 3.990446 -0.117278 -0.824704 28 6 0 6.322821 -0.213599 0.698903 29 6 0 5.191568 0.283441 -1.386949 30 6 0 6.367444 0.238885 -0.627082 31 6 0 7.610009 0.650938 -1.200542 32 1 0 -1.538699 -2.019632 1.021262 33 1 0 -0.345919 1.022494 1.144200 34 1 0 -1.815391 0.405584 1.939321 35 1 0 -0.137764 -2.106942 -1.696575 36 1 0 -1.789383 -2.680563 -1.379110 37 1 0 -0.406927 -3.493517 -0.621802 38 1 0 -1.036876 1.216839 -1.329774 39 1 0 -2.794817 0.038132 -2.528387 40 1 0 -5.988628 -1.401980 0.967867 41 1 0 -5.200480 -0.328858 -3.117487 42 1 0 -3.527766 2.261380 2.279968 43 1 0 3.074640 -1.355068 3.209635 44 1 0 -2.674881 4.499376 -1.124157 45 1 0 5.104031 -0.969923 2.275529 46 1 0 3.073684 -0.086003 -1.403064 47 1 0 7.234570 -0.252405 1.285435 48 1 0 5.227059 0.633101 -2.413353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429028 0.000000 3 F 8.732545 4.675546 0.000000 4 O 4.610864 4.267325 6.289844 0.000000 5 N 5.067299 3.584746 6.182867 2.934159 0.000000 6 N 2.560374 5.324362 8.704597 3.118264 4.785648 7 N 5.929228 4.713055 6.530909 2.781497 1.348967 8 N 7.147300 4.915267 6.331631 4.781015 2.188708 9 N 9.349954 12.820883 15.763668 9.517939 11.034185 10 C 3.857799 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104548 6.358260 2.388550 3.834090 12 C 3.665431 2.949877 6.381482 2.403527 1.446949 13 C 5.007358 2.370545 4.134372 2.416537 2.905292 14 C 3.915898 4.121001 6.385364 2.803179 5.017307 15 C 1.749068 4.142592 7.824176 3.020887 4.294385 16 C 5.218508 1.352190 3.587912 3.733132 3.451360 17 C 6.245464 3.614341 3.609503 2.743428 3.663155 18 C 2.536987 6.242603 9.959079 4.387954 5.630784 19 C 6.522260 2.333582 2.342320 4.862855 4.493582 20 C 7.387958 4.108671 2.352906 4.131670 4.659337 21 C 5.947300 3.760047 6.057372 4.198779 1.342230 22 C 1.712244 5.992506 10.132498 5.132841 5.850344 23 C 7.481952 3.589845 1.337420 4.990099 4.985759 24 C 3.978312 7.617148 11.115702 5.177407 6.576575 25 C 7.068675 5.329428 6.576847 4.018811 2.086508 26 C 4.705983 8.707125 12.419512 6.546064 7.708922 27 C 4.969022 8.038270 11.052608 4.886122 6.641675 28 C 6.079707 9.978901 13.521093 7.463403 8.720360 29 C 6.287104 9.399082 12.272165 6.053631 7.789379 30 C 6.764803 10.295612 13.459754 7.256821 8.761318 31 C 8.190138 11.684664 14.718293 8.480245 9.995564 32 H 2.772011 2.352189 6.055213 3.300943 4.102422 33 H 3.282684 3.886762 7.436452 2.583458 2.072627 34 H 3.387904 2.295878 6.353752 3.350894 2.058493 35 H 4.374453 4.970756 6.948052 2.510090 5.175723 36 H 4.787467 3.943179 5.453852 3.084168 5.164526 37 H 3.825948 4.633456 7.067797 3.834425 5.931539 38 H 5.200552 4.596391 6.395969 0.976267 2.442349 39 H 6.451709 4.489805 4.497198 2.318147 3.865742 40 H 6.925040 2.571051 2.606560 5.835774 5.191496 41 H 8.343603 5.192482 2.594902 4.753176 5.460648 42 H 5.848548 3.374587 6.074805 4.870506 2.131697 43 H 2.448292 6.801340 11.091045 6.176835 6.673015 44 H 8.005478 6.333105 7.070909 4.614869 3.127565 45 H 4.438825 8.683320 12.657645 7.046655 7.962896 46 H 4.892590 7.415020 10.127135 3.951867 5.979627 47 H 6.782686 10.838731 14.515738 8.504364 9.630543 48 H 7.110080 9.876036 12.391708 6.205797 8.090271 6 7 8 9 10 6 N 0.000000 7 N 5.072829 0.000000 8 N 6.940253 2.254099 0.000000 9 N 7.604354 10.639951 12.636846 0.000000 10 C 3.217750 2.972543 4.483141 10.352325 0.000000 11 C 2.491189 4.450865 5.924987 10.035684 1.560337 12 C 3.555404 2.423311 3.604869 10.380220 1.545644 13 C 4.660363 3.414763 4.374831 11.797675 1.533370 14 C 3.017774 5.374527 7.003088 10.081415 2.547822 15 C 1.296631 4.883453 6.480955 8.863269 2.551357 16 C 5.511312 4.288397 4.629029 12.897897 2.575567 17 C 5.487195 3.711998 4.708091 12.192221 2.545282 18 C 1.375665 5.969232 7.734326 6.862216 4.425939 19 C 6.841581 5.211308 5.172795 14.195865 3.864704 20 C 6.822382 4.735166 5.241990 13.547018 3.840310 21 C 6.031538 2.196794 1.321494 12.226920 3.589330 22 C 2.312736 6.456857 7.925810 7.773997 4.803501 23 C 7.385290 5.374209 5.438682 14.469249 4.330206 24 C 2.450213 6.675067 8.575267 5.392867 5.530132 25 C 6.382079 1.323146 1.351902 11.680883 4.115540 26 C 3.739035 7.857683 9.650229 4.830780 6.820967 27 C 2.823189 6.465267 8.545267 4.833850 5.580651 28 C 4.872162 8.708622 10.569495 3.508802 7.915604 29 C 4.207666 7.471235 9.567503 3.511694 6.871288 30 C 5.065346 8.540736 10.536497 2.591367 7.943121 31 C 6.460390 9.668808 11.670354 1.162168 9.259480 32 H 3.327430 4.964963 6.078399 10.930332 2.143537 33 H 2.933289 2.723841 4.167114 9.396861 2.156987 34 H 4.027922 3.299636 3.917585 11.056656 2.192824 35 H 2.780310 5.274876 7.146433 9.288856 2.819903 36 H 4.054349 5.497440 6.953264 11.040898 2.762348 37 H 3.255303 6.380590 7.964575 10.132081 3.498197 38 H 3.765690 1.930771 4.058493 9.666406 1.931964 39 H 5.256040 3.571046 4.960639 11.487492 2.702496 40 H 7.574491 6.041667 5.717731 15.035882 4.728089 41 H 7.565539 5.319028 5.838978 13.959536 4.710706 42 H 6.380490 3.225883 2.149958 12.836862 3.995446 43 H 3.356148 7.313521 8.666729 7.746664 5.822775 44 H 7.088959 2.102278 2.147719 11.841945 4.951007 45 H 4.102513 8.277219 9.913750 5.632716 7.117899 46 H 2.438704 5.715788 7.875977 5.656006 4.791466 47 H 5.840027 9.661682 11.448289 3.487802 8.898018 48 H 4.837743 7.602748 9.758404 3.493153 7.195310 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527557 0.000000 14 C 1.529496 3.898469 3.074125 0.000000 15 C 1.504035 2.895966 3.866446 2.483987 0.000000 16 C 3.161114 3.095450 1.394543 3.839248 4.483241 17 C 3.559969 3.641994 1.396117 3.617945 4.908798 18 C 3.670325 4.422066 5.896730 4.272899 2.218035 19 C 4.437996 4.399613 2.449868 4.856637 5.819673 20 C 4.734099 4.806559 2.440365 4.676196 6.160443 21 C 4.890732 2.532265 3.596631 6.104860 5.421449 22 C 3.911260 4.560575 6.181608 4.754341 2.436683 23 C 5.066585 5.087676 2.796963 5.185870 6.520402 24 C 4.932974 5.536333 7.029436 5.321522 3.579921 25 C 5.633355 3.472237 4.210582 6.555704 6.139634 26 C 6.163796 6.680092 8.326398 6.593956 4.726975 27 C 5.207235 5.773520 7.034728 5.363741 4.112838 28 C 7.352837 7.802249 9.426212 7.666514 5.972774 29 C 6.568496 7.038918 8.302602 6.633405 5.497893 30 C 7.532608 7.964519 9.421643 7.689344 6.300909 31 C 8.906688 9.285007 10.719499 8.994708 7.711610 32 H 1.094934 2.821454 2.624955 2.153531 2.108754 33 H 2.799013 1.093227 3.462236 4.138176 2.571664 34 H 2.758719 1.090160 2.832796 4.230012 3.102879 35 H 2.161141 4.167662 3.546106 1.090867 2.735203 36 H 2.170873 4.236720 2.702653 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718682 38 H 3.217230 2.403591 2.737853 3.769076 3.739951 39 H 3.742948 3.874248 2.127766 3.615110 4.931714 40 H 5.151448 5.082649 3.426008 5.639106 6.461150 41 H 5.616611 5.716589 3.426120 5.377857 7.018621 42 H 5.077122 2.872910 3.899616 6.379118 5.602055 43 H 4.946339 5.438178 7.182975 5.796196 3.496994 44 H 6.482402 4.455073 5.010476 7.271743 6.979130 45 H 6.352352 6.865285 8.598273 6.900670 4.858528 46 H 4.548556 5.164806 6.182678 4.602053 3.699439 47 H 8.294705 8.709979 10.413200 8.642015 6.871815 48 H 7.030915 7.466448 8.549221 6.963430 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630012 6.807176 0.000000 19 C 1.384363 2.782145 7.988797 0.000000 20 C 2.756790 1.390762 8.141353 2.423641 0.000000 21 C 3.714401 4.289721 6.801770 4.473722 4.969013 22 C 6.646068 7.284084 1.372708 7.997428 8.548289 23 C 2.368036 2.386078 8.637660 1.386769 1.385813 24 C 7.901099 7.784275 1.469617 9.252412 9.152955 25 C 4.857958 4.332337 7.233991 5.526169 5.056862 26 C 9.115678 9.143696 2.510216 10.480825 10.508664 27 C 8.093081 7.557331 2.478433 9.395466 8.929852 28 C 10.307761 10.134307 3.778591 11.665643 11.512528 29 C 9.412041 8.723536 3.757901 10.697292 10.085675 30 C 10.446931 9.952364 4.270877 11.770324 11.326911 31 C 11.791076 11.168581 5.700055 13.099993 12.533396 32 H 2.737669 3.837116 4.307424 3.962280 4.801897 33 H 4.133947 4.488783 3.596666 5.466076 5.744832 34 H 2.891824 4.132069 4.747563 4.171626 5.127137 35 H 4.570463 3.837324 4.077921 5.591378 4.993565 36 H 3.384764 2.985128 5.338995 4.164529 3.833074 37 H 4.554607 4.616767 4.296707 5.514040 5.563902 38 H 4.020754 2.915576 4.908680 5.078325 4.234398 39 H 3.349589 1.084259 6.596220 3.866306 2.150505 40 H 2.152655 3.865446 8.640551 1.083350 3.409542 41 H 3.840761 2.165719 8.911883 3.398744 1.084071 42 H 3.636411 4.776047 7.073129 4.322383 5.333907 43 H 7.563850 8.323443 2.218187 8.904287 9.574154 44 H 5.746569 4.884015 7.942183 6.309416 5.514143 45 H 9.242915 9.538824 2.743591 10.610035 10.877451 46 H 7.324409 6.592446 2.662021 8.582387 7.954141 47 H 11.242295 11.166722 4.655877 12.608762 12.543517 48 H 9.749168 8.803120 4.626057 10.979858 10.132389 21 22 23 24 25 21 C 0.000000 22 C 6.856617 0.000000 23 C 5.027889 8.836934 0.000000 24 C 7.787445 2.539047 9.789189 0.000000 25 C 2.085868 7.650956 5.590501 7.917924 0.000000 26 C 8.848133 3.031419 11.092075 1.401956 9.051562 27 C 7.923693 3.772246 9.741362 1.401714 7.697075 28 C 9.877374 4.413749 12.193215 2.423510 9.866070 29 C 9.055725 4.954799 10.973657 2.423491 8.635201 30 C 9.976595 5.219106 12.145581 2.801503 9.681323 31 C 11.199371 6.624802 13.414723 4.230702 10.752719 32 H 4.928891 4.214643 4.827467 5.685281 6.023747 33 H 3.209975 3.808727 6.128323 4.610705 3.867729 34 H 2.647308 4.569321 5.117027 6.005630 4.132810 35 H 6.379151 4.855184 5.742076 4.875782 6.502379 36 H 6.126869 5.779577 4.328561 6.383510 6.555507 37 H 6.988786 4.638185 5.938278 5.353268 7.576498 38 H 3.680181 5.649345 5.132897 5.589736 3.148863 39 H 4.686689 7.264695 3.374555 7.403904 4.290614 40 H 4.977098 8.498074 2.161358 9.968099 6.266625 41 H 5.762171 9.422123 2.143135 9.827694 5.533397 42 H 1.081279 6.921043 5.115325 8.175788 3.145668 43 H 7.592576 1.080552 9.807618 2.948251 8.455342 44 H 3.131122 8.473468 6.180137 8.485055 1.081269 45 H 9.019551 2.736430 11.338947 2.163181 9.450083 46 H 7.300159 4.031004 8.831039 2.144392 6.966598 47 H 10.741991 5.077025 13.186276 3.407542 10.790514 48 H 9.367896 5.896310 11.124340 3.407547 8.717694 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807104 6.131719 8.072741 7.510001 8.386002 33 H 5.703840 4.896909 6.796934 6.133244 6.987183 34 H 7.040978 6.451430 8.255453 7.757349 8.577470 35 H 6.207857 4.664873 7.145783 5.849066 6.997460 36 H 7.674456 6.346985 8.729943 7.584132 8.696122 37 H 6.505752 5.547706 7.602080 6.796617 7.734529 38 H 6.919736 5.225795 7.767034 6.298255 7.501608 39 H 8.792633 6.997605 9.675230 8.071270 9.359609 40 H 11.137698 10.219867 12.371595 11.549138 12.566178 41 H 11.208163 9.474953 12.139381 10.552930 11.846574 42 H 9.168393 8.474698 10.279073 9.663607 10.509834 43 H 2.925931 4.318184 4.261151 5.319275 5.301287 44 H 9.617414 8.113553 10.319609 8.928841 10.008122 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302569 3.269919 0.000000 34 H 9.937660 2.607885 1.781051 0.000000 35 H 8.238928 3.058901 4.231631 4.727257 0.000000 36 H 9.973933 2.502291 4.707793 4.531773 1.776984 37 H 9.043378 2.480505 4.849416 4.872998 1.774873 38 H 8.666347 4.031618 2.575992 3.457051 3.462725 39 H 10.507097 4.290948 4.522606 4.588541 3.514709 40 H 13.922622 4.492908 6.144049 4.650476 6.467521 41 H 12.990123 5.778980 6.599613 6.129400 5.550826 42 H 11.779537 4.885467 3.598466 2.547989 6.810818 43 H 6.636512 5.149128 4.649629 5.350327 5.912339 44 H 10.981588 6.956379 4.760064 5.184858 7.099864 45 H 4.581505 6.841120 5.911986 7.062821 6.674341 46 H 4.600254 5.557909 4.405792 5.942748 3.805751 47 H 2.671529 8.953386 7.688246 9.097379 8.165966 48 H 2.673887 8.037976 6.623133 8.282128 6.066543 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969691 4.804738 0.000000 39 H 3.118178 4.670078 2.432361 0.000000 40 H 4.977624 6.169033 6.054520 4.949560 0.000000 41 H 4.493112 6.262720 4.787556 2.503784 4.296846 42 H 6.390119 7.160917 4.508418 5.347926 4.604092 43 H 6.817056 5.601267 6.642704 8.325649 9.336518 44 H 7.238829 8.323600 3.674287 4.678563 7.084031 45 H 7.987605 6.718162 7.449220 9.299762 11.177823 46 H 5.511964 4.933171 4.312711 5.976711 9.459314 47 H 9.717380 8.516738 8.798569 10.733976 13.276872 48 H 7.828186 7.209745 6.383713 8.044733 11.889737 41 42 43 44 45 41 H 0.000000 42 H 6.216094 0.000000 43 H 10.467245 7.585166 0.000000 44 H 5.802057 4.162224 9.279724 0.000000 45 H 11.648113 9.216792 2.267006 10.098642 0.000000 46 H 8.453403 7.915433 4.784091 7.358634 4.293678 47 H 13.191741 11.096670 4.714173 11.250901 2.456484 48 H 10.495464 10.066058 6.340640 8.891050 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757742 0.0628110 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735732136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2532 2090. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3050. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3558 3045. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000170 -0.000001196 -0.000000781 2 9 0.000000072 -0.000000851 -0.000000430 3 9 0.000000031 0.000000123 -0.000000231 4 8 -0.000000176 0.000000393 0.000000016 5 7 -0.000000416 -0.000000469 0.000000904 6 7 0.000000201 0.000000176 -0.000000430 7 7 -0.000000358 -0.000000327 0.000000648 8 7 -0.000000585 -0.000000855 0.000001227 9 7 -0.000000076 0.000001118 0.000000270 10 6 0.000000096 -0.000000023 -0.000000031 11 6 0.000000034 -0.000000056 -0.000000498 12 6 0.000000109 -0.000000280 0.000000352 13 6 -0.000000040 -0.000000041 -0.000000199 14 6 0.000000166 0.000000160 -0.000000941 15 6 0.000000038 -0.000000372 -0.000000315 16 6 -0.000000019 -0.000000494 -0.000000093 17 6 0.000000041 0.000000501 0.000000094 18 6 -0.000000023 -0.000000429 -0.000000434 19 6 0.000000235 -0.000000358 -0.000000185 20 6 -0.000000061 0.000000503 -0.000000025 21 6 0.000000229 -0.000000513 0.000001374 22 6 0.000000161 -0.000000555 -0.000000378 23 6 0.000000004 0.000000098 -0.000000319 24 6 0.000000083 0.000000069 -0.000000196 25 6 0.000000168 0.000000435 0.000002033 26 6 0.000000051 -0.000000242 -0.000000275 27 6 -0.000000081 0.000000604 -0.000000045 28 6 -0.000000030 0.000000063 0.000000071 29 6 -0.000000131 0.000000817 0.000000013 30 6 -0.000000055 0.000000594 -0.000000015 31 6 0.000000071 0.000000976 0.000000093 32 1 0.000000103 -0.000000411 -0.000000727 33 1 -0.000000062 -0.000000475 0.000000532 34 1 -0.000000081 -0.000000867 0.000000131 35 1 0.000000116 0.000000647 -0.000000738 36 1 0.000000134 0.000000462 -0.000000948 37 1 0.000000147 0.000000201 -0.000001261 38 1 -0.000000066 0.000000485 0.000000578 39 1 -0.000000012 0.000000804 0.000000113 40 1 0.000000066 -0.000000735 -0.000000425 41 1 -0.000000052 0.000000885 -0.000000032 42 1 -0.000000110 -0.000001042 0.000000884 43 1 0.000000100 -0.000001021 -0.000000572 44 1 -0.000000270 0.000000249 0.000001743 45 1 0.000000085 -0.000000585 -0.000000459 46 1 -0.000000023 0.000000671 -0.000000057 47 1 0.000000075 -0.000000056 -0.000000188 48 1 -0.000000062 0.000001219 0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 RMS 0.000000524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000058 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= 5.59D-11 DEPred=-3.87D-12 R=-1.45D+01 Trust test=-1.45D+01 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-8.39555527D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390900D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 -0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.819947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726723 2.571936 2 9 0 -3.562987 -1.071735 1.753727 3 9 0 -7.004186 -1.083830 -1.411510 4 8 0 -0.860876 0.258434 -1.269402 5 7 0 -2.103449 2.031832 0.710589 6 7 0 1.541895 -1.033028 0.241346 7 7 0 -1.798964 2.729501 -0.403080 8 7 0 -3.482894 3.731118 0.711419 9 7 0 8.620910 0.986206 -1.665599 10 6 0 -1.547674 -0.221127 -0.144935 11 6 0 -0.889167 -1.576763 0.259135 12 6 0 -1.407281 0.798719 1.007983 13 6 0 -3.027266 -0.455957 -0.471874 14 6 0 -0.801482 -2.524469 -0.938164 15 6 0 0.471842 -1.400761 0.874601 16 6 0 -3.961824 -0.867185 0.477991 17 6 0 -3.505984 -0.269874 -1.770082 18 6 0 2.641013 -0.979577 1.066898 19 6 0 -5.299324 -1.084672 0.194699 20 6 0 -4.839759 -0.476104 -2.105840 21 6 0 -3.110422 2.639874 1.357019 22 6 0 2.392180 -1.322870 2.372486 23 6 0 -5.716754 -0.880299 -1.111866 24 6 0 3.933576 -0.568407 0.501217 25 6 0 -2.655855 3.736684 -0.357980 26 6 0 5.117452 -0.612705 1.250855 27 6 0 3.990428 -0.117247 -0.824688 28 6 0 6.322805 -0.213580 0.698914 29 6 0 5.191546 0.283492 -1.386927 30 6 0 6.367423 0.238931 -0.627062 31 6 0 7.609984 0.651006 -1.200515 32 1 0 -1.538710 -2.019642 1.021259 33 1 0 -0.345899 1.022471 1.144174 34 1 0 -1.815379 0.405584 1.939299 35 1 0 -0.137767 -2.106986 -1.696572 36 1 0 -1.789398 -2.680579 -1.379115 37 1 0 -0.406960 -3.493551 -0.621792 38 1 0 -1.036870 1.216806 -1.329803 39 1 0 -2.794837 0.038116 -2.528389 40 1 0 -5.988627 -1.401962 0.967898 41 1 0 -5.200510 -0.328854 -3.117465 42 1 0 -3.527697 2.261430 2.279963 43 1 0 3.074639 -1.355137 3.209624 44 1 0 -2.674816 4.499372 -1.124198 45 1 0 5.104023 -0.969947 2.275526 46 1 0 3.073666 -0.085969 -1.403047 47 1 0 7.234555 -0.252390 1.285445 48 1 0 5.227034 0.633172 -2.413324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732542 4.675545 0.000000 4 O 4.610889 4.267325 6.289843 0.000000 5 N 5.067338 3.584762 6.182869 2.934159 0.000000 6 N 2.560373 5.324342 8.704597 3.118260 4.785613 7 N 5.929267 4.713066 6.530908 2.781491 1.348967 8 N 7.147336 4.915304 6.331670 4.781021 2.188708 9 N 9.349954 12.820852 15.763668 9.517925 11.034105 10 C 3.857818 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104540 6.358261 2.388551 3.834090 12 C 3.665468 2.949881 6.381479 2.403529 1.446949 13 C 5.007368 2.370545 4.134372 2.416537 2.905296 14 C 3.915879 4.120998 6.385377 2.803176 5.017308 15 C 1.749067 4.142579 7.824176 3.020896 4.294381 16 C 5.218508 1.352190 3.587912 3.733133 3.451370 17 C 6.245475 3.614341 3.609503 2.743426 3.663152 18 C 2.536987 6.242583 9.959078 4.387961 5.630760 19 C 6.522256 2.333582 2.342320 4.862854 4.493590 20 C 7.387965 4.108672 2.352906 4.131668 4.659335 21 C 5.947335 3.760085 6.057403 4.198785 1.342230 22 C 1.712244 5.992490 10.132495 5.132859 5.850351 23 C 7.481952 3.589845 1.337420 4.990098 4.985762 24 C 3.978311 7.617124 11.115701 5.177406 6.576530 25 C 7.068712 5.329456 6.576874 4.018814 2.086508 26 C 4.705983 8.707101 12.419511 6.546066 7.708883 27 C 4.969022 8.038242 11.052609 4.886108 6.641607 28 C 6.079707 9.978875 13.521091 7.463400 8.720308 29 C 6.287104 9.399053 12.272166 6.053615 7.789302 30 C 6.764803 10.295584 13.459754 7.256810 8.761249 31 C 8.190138 11.684633 14.718292 8.480232 9.995488 32 H 2.772006 2.352176 6.055207 3.300942 4.102425 33 H 3.282723 3.886761 7.436451 2.583467 2.072628 34 H 3.387942 2.295876 6.353739 3.350895 2.058493 35 H 4.374432 4.970758 6.948080 2.510095 5.175726 36 H 4.787454 3.943184 5.453867 3.084151 5.164524 37 H 3.825918 4.633442 7.067800 3.834427 5.931540 38 H 5.200582 4.596395 6.395972 0.976268 2.442347 39 H 6.451724 4.489804 4.497199 2.318144 3.865734 40 H 6.925032 2.571052 2.606559 5.835774 5.191508 41 H 8.343611 5.192482 2.594902 4.753175 5.460643 42 H 5.848581 3.374635 6.074843 4.870515 2.131697 43 H 2.448293 6.801325 11.091041 6.176858 6.673030 44 H 8.005516 6.333131 7.070936 4.614869 3.127565 45 H 4.438825 8.683299 12.657643 7.046663 7.962873 46 H 4.892590 7.414992 10.127136 3.951847 5.979553 47 H 6.782687 10.838705 14.515737 8.504363 9.630496 48 H 7.110080 9.876006 12.391710 6.205774 8.090183 6 7 8 9 10 6 N 0.000000 7 N 5.072795 0.000000 8 N 6.940213 2.254099 0.000000 9 N 7.604354 10.639869 12.636725 0.000000 10 C 3.217738 2.972539 4.483152 10.352303 0.000000 11 C 2.491190 4.450861 5.924996 10.035685 1.560337 12 C 3.555372 2.423311 3.604869 10.380164 1.545644 13 C 4.660357 3.414762 4.374857 11.797661 1.533371 14 C 3.017790 5.374522 7.003103 10.081441 2.547822 15 C 1.296632 4.883450 6.480952 8.863269 2.551359 16 C 5.511300 4.288403 4.629066 12.897877 2.575567 17 C 5.487197 3.711989 4.708112 12.192219 2.545282 18 C 1.375665 5.969212 7.734290 6.862216 4.425933 19 C 6.841573 5.211312 5.172838 14.195850 3.864704 20 C 6.822386 4.735159 5.242017 13.547021 3.840311 21 C 6.031500 2.196794 1.321494 12.226814 3.589341 22 C 2.312736 6.456870 7.925808 7.773997 4.803509 23 C 7.385289 5.374208 5.438719 14.469245 4.330207 24 C 2.450213 6.675026 8.575204 5.392867 5.530119 25 C 6.382042 1.323146 1.351902 11.680772 4.115547 26 C 3.739036 7.857649 9.650168 4.830780 6.820958 27 C 2.823189 6.465198 8.545178 4.833850 5.580630 28 C 4.872162 8.708573 10.569415 3.508802 7.915591 29 C 4.207666 7.471154 9.567397 3.511695 6.871264 30 C 5.065346 8.540667 10.536396 2.591367 7.943102 31 C 6.460390 9.668730 11.670241 1.162168 9.259458 32 H 3.327432 4.964961 6.078412 10.930334 2.143536 33 H 2.933247 2.723847 4.167107 9.396797 2.156988 34 H 4.027895 3.299636 3.917584 11.056606 2.192821 35 H 2.780320 5.274875 7.146450 9.288876 2.819908 36 H 4.054360 5.497427 6.953281 11.040919 2.762343 37 H 3.255336 6.380586 7.964587 10.132136 3.498196 38 H 3.765673 1.930764 4.058495 9.666367 1.931964 39 H 5.256047 3.571030 4.960649 11.487496 2.702494 40 H 7.574481 6.041675 5.717778 15.035864 4.728089 41 H 7.565547 5.319017 5.839001 13.959547 4.710707 42 H 6.380453 3.225884 2.149958 12.836756 3.995461 43 H 3.356149 7.313543 8.666732 7.746664 5.822785 44 H 7.088922 2.102278 2.147719 11.841827 4.951012 45 H 4.102514 8.277202 9.913706 5.632716 7.117895 46 H 2.438703 5.715709 7.875887 5.656007 4.791440 47 H 5.840027 9.661639 11.448212 3.487801 8.898006 48 H 4.837742 7.602653 9.758285 3.493153 7.195282 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074131 0.000000 15 C 1.504035 2.895963 3.866446 2.483987 0.000000 16 C 3.161110 3.095451 1.394543 3.839251 4.483235 17 C 3.559973 3.641990 1.396117 3.617958 4.908804 18 C 3.670325 4.422046 5.896727 4.272907 2.218035 19 C 4.437994 4.399612 2.449868 4.856643 5.819668 20 C 4.734103 4.806555 2.440365 4.676211 6.160448 21 C 4.890741 2.532265 3.596656 6.104876 5.421445 22 C 3.911260 4.560582 6.181611 4.754337 2.436683 23 C 5.066586 5.087673 2.796963 5.185881 6.520402 24 C 4.932975 5.536298 7.029429 5.321538 3.579921 25 C 5.633359 3.472238 4.210601 6.555711 6.139632 26 C 6.163797 6.680064 8.326391 6.593969 4.726975 27 C 5.207236 5.773468 7.034715 5.363766 4.112838 28 C 7.352838 7.802212 9.426204 7.666531 5.972775 29 C 6.568497 7.038862 8.302588 6.633431 5.497893 30 C 7.532609 7.964469 9.421631 7.689366 6.300909 31 C 8.906689 9.284953 10.719485 8.994733 7.711610 32 H 1.094934 2.821455 2.624949 2.153531 2.108753 33 H 2.799009 1.093227 3.462237 4.138172 2.571657 34 H 2.758717 1.090160 2.832787 4.230011 3.102876 35 H 2.161141 4.167662 3.546122 1.090867 2.735198 36 H 2.170873 4.236716 2.702656 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718686 38 H 3.217230 2.403590 2.737855 3.769075 3.739955 39 H 3.742953 3.874242 2.127765 3.615124 4.931723 40 H 5.151445 5.082650 3.426008 5.639111 6.461142 41 H 5.616617 5.716584 3.426120 5.377874 7.018629 42 H 5.077136 2.872911 3.899645 6.379139 5.602052 43 H 4.946339 5.438192 7.182980 5.796188 3.496994 44 H 6.482405 4.455073 5.010492 7.271749 6.979128 45 H 6.352353 6.865269 8.598270 6.900676 4.858528 46 H 4.548556 5.164748 6.182664 4.602082 3.699439 47 H 8.294706 8.709946 10.413193 8.642029 6.871815 48 H 7.030915 7.466384 8.549204 6.963461 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.630000 6.807181 0.000000 19 C 1.384363 2.782145 7.988788 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714437 4.289739 6.801735 4.473760 4.969036 22 C 6.646061 7.284093 1.372708 7.997420 8.548295 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901085 7.784278 1.469617 9.252401 9.152960 25 C 4.857985 4.332351 7.233962 5.526198 5.056880 26 C 9.115664 9.143700 2.510216 10.480813 10.508668 27 C 8.093064 7.557331 2.478433 9.395454 8.929856 28 C 10.307745 10.134309 3.778592 11.665630 11.512532 29 C 9.412022 8.723535 3.757901 10.697279 10.085678 30 C 10.446913 9.952364 4.270877 11.770310 11.326914 31 C 11.791057 11.168580 5.700055 13.099979 12.533399 32 H 2.737660 3.837114 4.307424 3.962271 4.801894 33 H 4.133946 4.488784 3.596638 5.466075 5.744832 34 H 2.891815 4.132058 4.747545 4.171615 5.127124 35 H 4.570475 3.837352 4.077921 5.591395 4.993596 36 H 3.384771 2.985134 5.339001 4.164540 3.833085 37 H 4.554600 4.616775 4.296729 5.514035 5.563909 38 H 4.020758 2.915577 4.908676 5.078329 4.234400 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640538 1.083350 3.409542 41 H 3.840761 2.165719 8.911892 3.398744 1.084071 42 H 3.636455 4.776069 7.073092 4.322429 5.333935 43 H 7.563844 8.323453 2.218187 8.904279 9.574161 44 H 5.746593 4.884027 7.942155 6.309444 5.514160 45 H 9.242904 9.538829 2.743591 10.610025 10.877456 46 H 7.324392 6.592445 2.662020 8.582375 7.954144 47 H 11.242280 11.166725 4.655877 12.608749 12.543521 48 H 9.749148 8.803117 4.626057 10.979845 10.132392 21 22 23 24 25 21 C 0.000000 22 C 6.856613 0.000000 23 C 5.027920 8.836933 0.000000 24 C 7.787385 2.539048 9.789187 0.000000 25 C 2.085868 7.650960 5.590526 7.917868 0.000000 26 C 8.848076 3.031419 11.092073 1.401956 9.051510 27 C 7.923612 3.772247 9.741360 1.401714 7.696991 28 C 9.877301 4.413749 12.193212 2.423510 9.866000 29 C 9.055631 4.954799 10.973654 2.423491 8.635101 30 C 9.976505 5.219106 12.145577 2.801503 9.681231 31 C 11.199271 6.624802 13.414719 4.230702 10.752615 32 H 4.928905 4.214641 4.827461 5.685283 6.023754 33 H 3.209966 3.808733 6.128322 4.610660 3.867728 34 H 2.647307 4.569328 5.117014 6.005599 4.132810 35 H 6.379167 4.855173 5.742102 4.875791 6.502391 36 H 6.126888 5.779574 4.328574 6.383522 6.555512 37 H 6.988798 4.638183 5.938280 5.353304 7.576505 38 H 3.680184 5.649361 5.132900 5.589718 3.148863 39 H 4.686698 7.264709 3.374555 7.403913 4.290618 40 H 4.977140 8.498061 2.161357 9.968085 6.266658 41 H 5.762190 9.422132 2.143135 9.827705 5.533411 42 H 1.081279 6.921034 5.115363 8.175727 3.145668 43 H 7.592578 1.080552 9.807616 2.948251 8.455354 44 H 3.131122 8.473474 6.180162 8.484999 1.081269 45 H 9.019510 2.736430 11.338945 2.163181 9.450050 46 H 7.300077 4.031005 8.831037 2.144392 6.966509 47 H 10.741921 5.077025 13.186272 3.407542 10.790448 48 H 9.367791 5.896310 11.124337 3.407547 8.717578 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807105 6.131720 8.072743 7.510002 8.386004 33 H 5.703804 4.896846 6.796888 6.133177 6.987124 34 H 7.040953 6.451385 8.255420 7.757299 8.577425 35 H 6.207861 4.664894 7.145792 5.849090 6.997477 36 H 7.674466 6.347003 8.729956 7.584152 8.696140 37 H 6.505783 5.547757 7.602119 6.796672 7.734579 38 H 6.919724 5.225759 7.767014 6.298214 7.501576 39 H 8.792643 6.997610 9.675238 8.071274 9.359614 40 H 11.137683 10.219853 12.371579 11.549122 12.566161 41 H 11.208173 9.474964 12.139392 10.552941 11.846585 42 H 9.168332 8.474618 10.278997 9.663515 10.509743 43 H 2.925931 4.318184 4.261150 5.319275 5.301287 44 H 9.617362 8.113467 10.319537 8.928736 10.008026 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302507 3.269917 0.000000 34 H 9.937612 2.607886 1.781051 0.000000 35 H 8.238947 3.058901 4.231626 4.727256 0.000000 36 H 9.973953 2.502294 4.707786 4.531772 1.776984 37 H 9.043432 2.480500 4.849414 4.872996 1.774874 38 H 8.666310 4.031617 2.575998 3.457049 3.462730 39 H 10.507101 4.290947 4.522606 4.588530 3.514741 40 H 13.922604 4.492899 6.144048 4.650467 6.467536 41 H 12.990134 5.778978 6.599613 6.129387 5.550861 42 H 11.779436 4.885487 3.598455 2.547989 6.810838 43 H 6.636512 5.149126 4.649643 5.350340 5.912326 44 H 10.981478 6.956384 4.760064 5.184858 7.099873 45 H 4.581505 6.841122 5.911965 7.062808 6.674338 46 H 4.600254 5.557910 4.405723 5.942698 3.805781 47 H 2.671529 8.953388 7.688206 9.097349 8.165972 48 H 2.673887 8.037977 6.623060 8.282071 6.066572 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969678 4.804740 0.000000 39 H 3.118179 4.670090 2.432358 0.000000 40 H 4.977636 6.169025 6.054525 4.949560 0.000000 41 H 4.493124 6.262732 4.787557 2.503786 4.296846 42 H 6.390148 7.160935 4.508422 5.347939 4.604143 43 H 6.817051 5.601259 6.642725 8.325665 9.336505 44 H 7.238829 8.323605 3.674287 4.678564 7.084063 45 H 7.987610 6.718181 7.449218 9.299773 11.177809 46 H 5.511983 4.933227 4.312666 5.976714 9.459300 47 H 9.717392 8.516774 8.798553 10.733985 13.276856 48 H 7.828209 7.209807 6.383662 8.044734 11.889722 41 42 43 44 45 41 H 0.000000 42 H 6.216117 0.000000 43 H 10.467254 7.585161 0.000000 44 H 5.802070 4.162224 9.279737 0.000000 45 H 11.648122 9.216746 2.267005 10.098609 0.000000 46 H 8.453414 7.915354 4.784091 7.358543 4.293678 47 H 13.191752 11.096595 4.714172 11.250834 2.456485 48 H 10.495475 10.065956 6.340641 8.890927 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757727 0.0628114 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1736469728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= 0.000001 -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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2845 2648. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3153 597. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000147 -0.000000690 -0.000000411 2 9 0.000000129 -0.000000928 -0.000000111 3 9 0.000000032 0.000000125 -0.000000303 4 8 -0.000000012 0.000000468 0.000000253 5 7 -0.000000167 -0.000000414 0.000000715 6 7 -0.000000045 -0.000000064 -0.000000351 7 7 0.000000179 0.000000500 0.000001667 8 7 0.000000222 -0.000000102 0.000002073 9 7 -0.000000120 0.000001133 0.000000270 10 6 -0.000000103 -0.000000030 -0.000000094 11 6 0.000000158 -0.000000253 -0.000000662 12 6 0.000000000 -0.000000607 0.000000423 13 6 0.000000056 -0.000000027 0.000000169 14 6 0.000000098 0.000000487 -0.000000826 15 6 0.000000080 -0.000000362 -0.000000710 16 6 0.000000134 -0.000000277 -0.000000627 17 6 -0.000000019 0.000000445 0.000000005 18 6 0.000000251 -0.000000036 -0.000000308 19 6 -0.000000143 -0.000000418 -0.000000440 20 6 0.000000052 0.000000537 -0.000000128 21 6 -0.000000405 -0.000000830 0.000000844 22 6 0.000000009 -0.000001003 -0.000000661 23 6 0.000000051 0.000000037 0.000000074 24 6 -0.000000030 0.000000023 -0.000000321 25 6 -0.000000708 -0.000000618 0.000000720 26 6 -0.000000100 -0.000000148 -0.000000312 27 6 0.000000031 0.000000447 0.000000088 28 6 0.000000097 0.000000124 -0.000000285 29 6 -0.000000082 0.000000839 0.000000022 30 6 -0.000000129 0.000000581 0.000000130 31 6 0.000000080 0.000000909 0.000000134 32 1 0.000000127 -0.000000528 -0.000000664 33 1 -0.000000046 -0.000000477 0.000000430 34 1 0.000000029 -0.000000827 0.000000250 35 1 0.000000080 0.000000589 -0.000000767 36 1 0.000000135 0.000000392 -0.000000981 37 1 0.000000220 0.000000182 -0.000001307 38 1 -0.000000081 0.000000408 0.000000444 39 1 -0.000000095 0.000000795 0.000000057 40 1 0.000000134 -0.000000707 -0.000000402 41 1 -0.000000028 0.000000881 0.000000006 42 1 -0.000000073 -0.000001133 0.000000941 43 1 0.000000127 -0.000001076 -0.000000504 44 1 -0.000000310 0.000000328 0.000001827 45 1 0.000000105 -0.000000572 -0.000000376 46 1 -0.000000026 0.000000746 -0.000000045 47 1 0.000000024 -0.000000074 -0.000000165 48 1 -0.000000065 0.000001224 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000469 RMS 0.000000069 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -4.55D-13 DEPred=-2.82D-11 R= 1.61D-02 Trust test= 1.61D-02 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.12939796D-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= 2.34390886D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 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0.00000 -0.00000 -0.00000 -3.13562 D102 0.01473 -0.00000 0.00000 -0.00000 -0.00000 0.01473 D103 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.013455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726672 2.571947 2 9 0 -3.562993 -1.071741 1.753722 3 9 0 -7.004174 -1.083848 -1.411535 4 8 0 -0.860874 0.258458 -1.269387 5 7 0 -2.103470 2.031834 0.710608 6 7 0 1.541902 -1.033022 0.241346 7 7 0 -1.798982 2.729516 -0.403051 8 7 0 -3.482939 3.731100 0.711435 9 7 0 8.620930 0.986142 -1.665623 10 6 0 -1.547675 -0.221115 -0.144926 11 6 0 -0.889162 -1.576749 0.259137 12 6 0 -1.407293 0.798725 1.007998 13 6 0 -3.027263 -0.455951 -0.471875 14 6 0 -0.801469 -2.524448 -0.938167 15 6 0 0.471846 -1.400741 0.874605 16 6 0 -3.961824 -0.867189 0.477983 17 6 0 -3.505976 -0.269867 -1.770084 18 6 0 2.641018 -0.979560 1.066900 19 6 0 -5.299322 -1.084684 0.194684 20 6 0 -4.839748 -0.476105 -2.105850 21 6 0 -3.110461 2.639856 1.357030 22 6 0 2.392181 -1.322833 2.372492 23 6 0 -5.716745 -0.880310 -1.111883 24 6 0 3.933584 -0.568407 0.501214 25 6 0 -2.655894 3.736682 -0.357959 26 6 0 5.117459 -0.612702 1.250853 27 6 0 3.990439 -0.117264 -0.824697 28 6 0 6.322815 -0.213594 0.698907 29 6 0 5.191561 0.283459 -1.386941 30 6 0 6.367437 0.238899 -0.627075 31 6 0 7.610002 0.650956 -1.200533 32 1 0 -1.538702 -2.019636 1.021259 33 1 0 -0.345913 1.022485 1.144192 34 1 0 -1.815389 0.405583 1.939312 35 1 0 -0.137760 -2.106957 -1.696574 36 1 0 -1.789385 -2.680567 -1.379116 37 1 0 -0.406938 -3.493528 -0.621800 38 1 0 -1.036875 1.216828 -1.329785 39 1 0 -2.794827 0.038130 -2.528387 40 1 0 -5.988626 -1.401981 0.967879 41 1 0 -5.200494 -0.328854 -3.117477 42 1 0 -3.527740 2.261399 2.279967 43 1 0 3.074638 -1.355090 3.209632 44 1 0 -2.674858 4.499375 -1.124172 45 1 0 5.104027 -0.969931 2.275529 46 1 0 3.073677 -0.085987 -1.403057 47 1 0 7.234565 -0.252403 1.285439 48 1 0 5.227051 0.633126 -2.413342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732542 4.675546 0.000000 4 O 4.610873 4.267325 6.289843 0.000000 5 N 5.067310 3.584755 6.182868 2.934159 0.000000 6 N 2.560374 5.324352 8.704597 3.118263 4.785633 7 N 5.929239 4.713063 6.530912 2.781495 1.348967 8 N 7.147308 4.915288 6.331653 4.781018 2.188708 9 N 9.349954 12.820872 15.763670 9.517937 11.034160 10 C 3.857804 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358260 2.388550 3.834090 12 C 3.665441 2.949879 6.381481 2.403528 1.446949 13 C 5.007360 2.370545 4.134372 2.416537 2.905294 14 C 3.915892 4.120999 6.385370 2.803177 5.017307 15 C 1.749068 4.142585 7.824176 3.020891 4.294382 16 C 5.218505 1.352190 3.587912 3.733132 3.451366 17 C 6.245467 3.614341 3.609503 2.743427 3.663152 18 C 2.536987 6.242593 9.959079 4.387958 5.630773 19 C 6.522256 2.333582 2.342320 4.862855 4.493587 20 C 7.387960 4.108671 2.352906 4.131669 4.659335 21 C 5.947308 3.760067 6.057386 4.198781 1.342230 22 C 1.712244 5.992497 10.132495 5.132848 5.850344 23 C 7.481950 3.589845 1.337420 4.990099 4.985761 24 C 3.978312 7.617137 11.115702 5.177408 6.576558 25 C 7.068685 5.329442 6.576859 4.018811 2.086508 26 C 4.705983 8.707114 12.419512 6.546067 7.708907 27 C 4.969022 8.038258 11.052610 4.886118 6.641650 28 C 6.079707 9.978890 13.521093 7.463404 8.720342 29 C 6.287104 9.399071 12.272167 6.053627 7.789352 30 C 6.764804 10.295601 13.459756 7.256819 8.761294 31 C 8.190138 11.684653 14.718295 8.480243 9.995540 32 H 2.772009 2.352182 6.055210 3.300943 4.102423 33 H 3.282693 3.886761 7.436452 2.583464 2.072628 34 H 3.387916 2.295877 6.353745 3.350894 2.058493 35 H 4.374445 4.970757 6.948067 2.510093 5.175725 36 H 4.787464 3.943181 5.453860 3.084159 5.164525 37 H 3.825940 4.633448 7.067798 3.834426 5.931539 38 H 5.200562 4.596394 6.395972 0.976267 2.442348 39 H 6.451715 4.489805 4.497198 2.318146 3.865737 40 H 6.925033 2.571051 2.606560 5.835774 5.191503 41 H 8.343605 5.192482 2.594902 4.753176 5.460645 42 H 5.848555 3.374611 6.074822 4.870509 2.131696 43 H 2.448292 6.801331 11.091042 6.176844 6.673019 44 H 8.005488 6.333119 7.070922 4.614868 3.127565 45 H 4.438825 8.683310 12.657644 7.046659 7.962888 46 H 4.892590 7.415009 10.127136 3.951861 5.979599 47 H 6.782687 10.838720 14.515738 8.504366 9.630528 48 H 7.110080 9.876025 12.391711 6.205791 8.090241 6 7 8 9 10 6 N 0.000000 7 N 5.072814 0.000000 8 N 6.940236 2.254099 0.000000 9 N 7.604354 10.639925 12.636805 0.000000 10 C 3.217745 2.972542 4.483147 10.352319 0.000000 11 C 2.491190 4.450864 5.924991 10.035684 1.560337 12 C 3.555391 2.423311 3.604869 10.380204 1.545644 13 C 4.660361 3.414764 4.374844 11.797672 1.533370 14 C 3.017779 5.374525 7.003096 10.081421 2.547822 15 C 1.296631 4.883450 6.480952 8.863269 2.551358 16 C 5.511306 4.288402 4.629049 12.897891 2.575567 17 C 5.487197 3.711995 4.708101 12.192224 2.545282 18 C 1.375665 5.969222 7.734309 6.862216 4.425937 19 C 6.841578 5.211314 5.172819 14.195861 3.864704 20 C 6.822385 4.735165 5.242004 13.547022 3.840310 21 C 6.031522 2.196793 1.321494 12.226885 3.589335 22 C 2.312736 6.456859 7.925805 7.773998 4.803503 23 C 7.385290 5.374212 5.438702 14.469250 4.330207 24 C 2.450213 6.675050 8.575241 5.392867 5.530127 25 C 6.382063 1.323146 1.351902 11.680848 4.115542 26 C 3.739035 7.857670 9.650204 4.830780 6.820964 27 C 2.823189 6.465241 8.545232 4.833850 5.580643 28 C 4.872162 8.708605 10.569465 3.508803 7.915601 29 C 4.207666 7.471206 9.567463 3.511695 6.871280 30 C 5.065346 8.540712 10.536460 2.591367 7.943115 31 C 6.460390 9.668783 11.670315 1.162168 9.259474 32 H 3.327430 4.964963 6.078406 10.930332 2.143536 33 H 2.933272 2.723844 4.167110 9.396842 2.156988 34 H 4.027912 3.299636 3.917584 11.056643 2.192822 35 H 2.780312 5.274877 7.146443 9.288858 2.819906 36 H 4.054352 5.497435 6.953273 11.040901 2.762345 37 H 3.255317 6.380589 7.964581 10.132098 3.498197 38 H 3.765683 1.930769 4.058494 9.666395 1.931965 39 H 5.256045 3.571039 4.960643 11.487497 2.702495 40 H 7.574485 6.041675 5.717757 15.035877 4.728089 41 H 7.565543 5.319024 5.838989 13.959544 4.710706 42 H 6.380474 3.225883 2.149958 12.836827 3.995452 43 H 3.356148 7.313526 8.666726 7.746666 5.822778 44 H 7.088944 2.102278 2.147719 11.841908 4.951009 45 H 4.102513 8.277212 9.913731 5.632717 7.117898 46 H 2.438703 5.715757 7.875941 5.656007 4.791456 47 H 5.840027 9.661667 11.448261 3.487802 8.898015 48 H 4.837742 7.602714 9.758361 3.493153 7.195301 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074129 0.000000 15 C 1.504035 2.895964 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839249 4.483237 17 C 3.559972 3.641991 1.396117 3.617952 4.908800 18 C 3.670325 4.422057 5.896729 4.272902 2.218035 19 C 4.437994 4.399613 2.449868 4.856640 5.819670 20 C 4.734101 4.806556 2.440365 4.676204 6.160445 21 C 4.890736 2.532265 3.596642 6.104867 5.421446 22 C 3.911260 4.560576 6.181608 4.754339 2.436683 23 C 5.066585 5.087674 2.796963 5.185876 6.520402 24 C 4.932974 5.536320 7.029434 5.321527 3.579920 25 C 5.633356 3.472238 4.210590 6.555706 6.139632 26 C 6.163796 6.680082 8.326396 6.593959 4.726975 27 C 5.207235 5.773501 7.034724 5.363748 4.112838 28 C 7.352837 7.802237 9.426210 7.666518 5.972774 29 C 6.568495 7.038899 8.302598 6.633412 5.497893 30 C 7.532608 7.964502 9.421640 7.689349 6.300909 31 C 8.906688 9.284991 10.719496 8.994714 7.711610 32 H 1.094934 2.821454 2.624952 2.153531 2.108754 33 H 2.799010 1.093227 3.462237 4.138174 2.571659 34 H 2.758718 1.090160 2.832790 4.230012 3.102878 35 H 2.161141 4.167662 3.546115 1.090867 2.735200 36 H 2.170873 4.236718 2.702655 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718684 38 H 3.217230 2.403591 2.737855 3.769075 3.739952 39 H 3.742952 3.874245 2.127766 3.615119 4.931719 40 H 5.151446 5.082649 3.426008 5.639108 6.461145 41 H 5.616614 5.716586 3.426120 5.377866 7.018625 42 H 5.077128 2.872910 3.899628 6.379127 5.602053 43 H 4.946339 5.438182 7.182976 5.796192 3.496994 44 H 6.482403 4.455074 5.010484 7.271745 6.979128 45 H 6.352352 6.865280 8.598272 6.900670 4.858528 46 H 4.548555 5.164784 6.182674 4.602063 3.699439 47 H 8.294705 8.709969 10.413199 8.642017 6.871815 48 H 7.030914 7.466426 8.549216 6.963439 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630006 6.807179 0.000000 19 C 1.384363 2.782145 7.988793 0.000000 20 C 2.756790 1.390762 8.141355 2.423641 0.000000 21 C 3.714418 4.289728 6.801754 4.473741 4.969022 22 C 6.646064 7.284088 1.372708 7.997423 8.548291 23 C 2.368036 2.386078 8.637659 1.386769 1.385813 24 C 7.901094 7.784277 1.469617 9.252408 9.152958 25 C 4.857970 4.332340 7.233978 5.526182 5.056868 26 C 9.115672 9.143699 2.510216 10.480820 10.508667 27 C 8.093075 7.557333 2.478433 9.395461 8.929855 28 C 10.307755 10.134309 3.778591 11.665638 11.512532 29 C 9.412034 8.723538 3.757901 10.697288 10.085678 30 C 10.446924 9.952367 4.270877 11.770320 11.326915 31 C 11.791070 11.168584 5.700056 13.099989 12.533400 32 H 2.737664 3.837115 4.307424 3.962275 4.801895 33 H 4.133947 4.488784 3.596653 5.466076 5.744832 34 H 2.891819 4.132062 4.747556 4.171620 5.127129 35 H 4.570469 3.837340 4.077919 5.591388 4.993583 36 H 3.384768 2.985132 5.338997 4.164535 3.833081 37 H 4.554602 4.616772 4.296717 5.514037 5.563906 38 H 4.020756 2.915577 4.908678 5.078328 4.234399 39 H 3.349589 1.084259 6.596226 3.866306 2.150506 40 H 2.152655 3.865446 8.640544 1.083350 3.409542 41 H 3.840760 2.165719 8.911888 3.398744 1.084071 42 H 3.636432 4.776055 7.073112 4.322404 5.333918 43 H 7.563846 8.323447 2.218187 8.904282 9.574156 44 H 5.746581 4.884019 7.942170 6.309430 5.514150 45 H 9.242910 9.538827 2.743591 10.610031 10.877454 46 H 7.324403 6.592447 2.662020 8.582382 7.954144 47 H 11.242290 11.166725 4.655877 12.608757 12.543520 48 H 9.749161 8.803121 4.626057 10.979854 10.132393 21 22 23 24 25 21 C 0.000000 22 C 6.856612 0.000000 23 C 5.027904 8.836933 0.000000 24 C 7.787421 2.539048 9.789189 0.000000 25 C 2.085868 7.650956 5.590512 7.917903 0.000000 26 C 8.848111 3.031419 11.092075 1.401956 9.051543 27 C 7.923662 3.772246 9.741363 1.401714 7.697044 28 C 9.877348 4.413750 12.193215 2.423510 9.866046 29 C 9.055691 4.954799 10.973657 2.423491 8.635166 30 C 9.976563 5.219106 12.145581 2.801503 9.681292 31 C 11.199337 6.624803 13.414724 4.230702 10.752686 32 H 4.928898 4.214642 4.827463 5.685282 6.023749 33 H 3.209971 3.808726 6.128323 4.610688 3.867730 34 H 2.647307 4.569323 5.117020 6.005620 4.132810 35 H 6.379159 4.855178 5.742090 4.875782 6.502384 36 H 6.126878 5.779576 4.328568 6.383512 6.555508 37 H 6.988791 4.638186 5.938278 5.353281 7.576500 38 H 3.680182 5.649351 5.132899 5.589730 3.148862 39 H 4.686690 7.264702 3.374555 7.403910 4.290611 40 H 4.977119 8.498066 2.161358 9.968092 6.266642 41 H 5.762178 9.422127 2.143135 9.827700 5.533400 42 H 1.081279 6.921036 5.115342 8.175763 3.145668 43 H 7.592574 1.080552 9.807616 2.948252 8.455345 44 H 3.131122 8.473468 6.180149 8.485033 1.081269 45 H 9.019535 2.736431 11.338946 2.163181 9.450071 46 H 7.300127 4.031004 8.831040 2.144392 6.966564 47 H 10.741966 5.077026 13.186275 3.407542 10.790493 48 H 9.367859 5.896310 11.124341 3.407547 8.717654 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453296 1.429200 32 H 6.807104 6.131719 8.072742 7.510001 8.386002 33 H 5.703827 4.896886 6.796919 6.133221 6.987164 34 H 7.040970 6.451415 8.255444 7.757333 8.577457 35 H 6.207854 4.664877 7.145781 5.849070 6.997461 36 H 7.674457 6.346989 8.729944 7.584135 8.696125 37 H 6.505763 5.547724 7.602093 6.796636 7.734546 38 H 6.919733 5.225783 7.767029 6.298242 7.501599 39 H 8.792640 6.997610 9.675236 8.071275 9.359615 40 H 11.137691 10.219861 12.371588 11.549132 12.566171 41 H 11.208168 9.474960 12.139388 10.552937 11.846581 42 H 9.168369 8.474667 10.279045 9.663573 10.509801 43 H 2.925932 4.318184 4.261151 5.319275 5.301287 44 H 9.617395 8.113521 10.319584 8.928804 10.008090 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302550 3.269917 0.000000 34 H 9.937647 2.607886 1.781051 0.000000 35 H 8.238930 3.058901 4.231629 4.727257 0.000000 36 H 9.973936 2.502293 4.707790 4.531773 1.776983 37 H 9.043395 2.480502 4.849415 4.872997 1.774873 38 H 8.666337 4.031618 2.575997 3.457050 3.462728 39 H 10.507103 4.290948 4.522607 4.588535 3.514728 40 H 13.922616 4.492902 6.144048 4.650471 6.467529 41 H 12.990131 5.778979 6.599613 6.129392 5.550846 42 H 11.779503 4.885476 3.598460 2.547988 6.810827 43 H 6.636513 5.149127 4.649632 5.350332 5.912332 44 H 10.981552 6.956381 4.760066 5.184858 7.099869 45 H 4.581505 6.841120 5.911978 7.062818 6.674336 46 H 4.600254 5.557909 4.405767 5.942730 3.805760 47 H 2.671529 8.953386 7.688233 9.097371 8.165963 48 H 2.673887 8.037976 6.623109 8.282109 6.066549 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969684 4.804739 0.000000 39 H 3.118180 4.670085 2.432359 0.000000 40 H 4.977630 6.169027 6.054524 4.949560 0.000000 41 H 4.493119 6.262727 4.787557 2.503785 4.296846 42 H 6.390132 7.160924 4.508419 5.347930 4.604116 43 H 6.817054 5.601264 6.642712 8.325656 9.336510 44 H 7.238828 8.323602 3.674287 4.678560 7.084048 45 H 7.987605 6.718169 7.449220 9.299768 11.177816 46 H 5.511968 4.933192 4.312695 5.976715 9.459309 47 H 9.717382 8.516749 8.798566 10.733983 13.276865 48 H 7.828190 7.209766 6.383696 8.044737 11.889732 41 42 43 44 45 41 H 0.000000 42 H 6.216102 0.000000 43 H 10.467248 7.585161 0.000000 44 H 5.802060 4.162224 9.279727 0.000000 45 H 11.648118 9.216773 2.267006 10.098630 0.000000 46 H 8.453410 7.915402 4.784091 7.358599 4.293677 47 H 13.191748 11.096643 4.714174 11.250879 2.456484 48 H 10.495471 10.066021 6.340641 8.891007 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757737 0.0628111 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735756426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= -0.000001 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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3710. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3592 780. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 3397 3180. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000189 -0.000001246 -0.000000813 2 9 0.000000055 -0.000000852 -0.000000444 3 9 0.000000033 0.000000128 -0.000000239 4 8 -0.000000092 0.000000398 0.000000091 5 7 0.000000058 -0.000000328 0.000000919 6 7 0.000000098 -0.000000057 -0.000000398 7 7 -0.000000754 -0.000000544 0.000000467 8 7 -0.000000856 -0.000000971 0.000000886 9 7 -0.000000080 0.000001150 0.000000291 10 6 0.000000082 -0.000000026 -0.000000004 11 6 0.000000074 -0.000000107 -0.000000491 12 6 -0.000000104 -0.000000317 0.000000321 13 6 0.000000009 0.000000016 -0.000000196 14 6 0.000000162 0.000000202 -0.000000923 15 6 0.000000071 -0.000000169 -0.000000355 16 6 0.000000007 -0.000000511 0.000000038 17 6 -0.000000029 0.000000476 -0.000000044 18 6 -0.000000032 -0.000000442 -0.000000397 19 6 0.000000196 -0.000000363 -0.000000180 20 6 -0.000000052 0.000000502 -0.000000049 21 6 0.000000182 -0.000000477 0.000001365 22 6 0.000000170 -0.000000526 -0.000000400 23 6 -0.000000001 0.000000121 -0.000000394 24 6 0.000000090 0.000000016 -0.000000190 25 6 0.000000566 0.000000701 0.000002392 26 6 0.000000156 -0.000000204 -0.000000263 27 6 -0.000000027 0.000000611 -0.000000176 28 6 -0.000000025 0.000000081 -0.000000078 29 6 -0.000000005 0.000000831 0.000000083 30 6 0.000000021 0.000000620 -0.000000016 31 6 -0.000000170 0.000000873 0.000000177 32 1 0.000000136 -0.000000461 -0.000000733 33 1 -0.000000049 -0.000000429 0.000000442 34 1 -0.000000028 -0.000000886 0.000000223 35 1 0.000000097 0.000000664 -0.000000759 36 1 0.000000112 0.000000440 -0.000000952 37 1 0.000000153 0.000000234 -0.000001273 38 1 -0.000000104 0.000000473 0.000000584 39 1 -0.000000023 0.000000789 0.000000115 40 1 0.000000065 -0.000000730 -0.000000391 41 1 -0.000000038 0.000000879 -0.000000001 42 1 -0.000000127 -0.000001054 0.000001007 43 1 0.000000120 -0.000001006 -0.000000533 44 1 -0.000000292 0.000000207 0.000001777 45 1 0.000000079 -0.000000567 -0.000000439 46 1 -0.000000024 0.000000695 -0.000000048 47 1 0.000000024 -0.000000063 -0.000000185 48 1 -0.000000092 0.000001228 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002392 RMS 0.000000540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000618 RMS 0.000000079 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= -7.73D-12 DEPred=-2.01D-11 R= 3.84D-01 Trust test= 3.84D-01 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.81805860D-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= 2.34390892D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 -0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 -0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94473 0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 -0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18966 0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05250 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 -0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00001 0.00001 0.00641 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12695 D3 -0.00466 -0.00000 0.00000 -0.00001 -0.00001 -0.00466 D4 3.13229 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D5 -2.79238 -0.00000 0.00000 0.00000 0.00000 -2.79238 D6 -0.71241 0.00000 0.00000 0.00000 0.00000 -0.71241 D7 1.41114 0.00000 0.00000 0.00000 0.00000 1.41114 D8 3.10117 0.00000 0.00000 0.00002 0.00002 3.10119 D9 0.00207 0.00000 0.00000 0.00001 0.00001 0.00208 D10 -0.99656 0.00000 0.00000 0.00001 0.00001 -0.99655 D11 1.08634 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.240898D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726734 2.571934 2 9 0 -3.562986 -1.071730 1.753730 3 9 0 -7.004189 -1.083823 -1.411503 4 8 0 -0.860876 0.258427 -1.269406 5 7 0 -2.103442 2.031830 0.710583 6 7 0 1.541894 -1.033034 0.241345 7 7 0 -1.798960 2.729495 -0.403089 8 7 0 -3.482881 3.731121 0.711415 9 7 0 8.620903 0.986228 -1.665591 10 6 0 -1.547673 -0.221131 -0.144937 11 6 0 -0.889169 -1.576768 0.259134 12 6 0 -1.407277 0.798716 1.007979 13 6 0 -3.027266 -0.455958 -0.471874 14 6 0 -0.801485 -2.524475 -0.938164 15 6 0 0.471840 -1.400767 0.874600 16 6 0 -3.961824 -0.867181 0.477993 17 6 0 -3.505986 -0.269878 -1.770082 18 6 0 2.641012 -0.979583 1.066897 19 6 0 -5.299325 -1.084665 0.194704 20 6 0 -4.839761 -0.476105 -2.105837 21 6 0 -3.110410 2.639879 1.357016 22 6 0 2.392179 -1.322879 2.372485 23 6 0 -5.716756 -0.880295 -1.111861 24 6 0 3.933574 -0.568409 0.501218 25 6 0 -2.655845 3.736684 -0.357986 26 6 0 5.117451 -0.612710 1.250854 27 6 0 3.990424 -0.117240 -0.824685 28 6 0 6.322803 -0.213580 0.698915 29 6 0 5.191541 0.283505 -1.386922 30 6 0 6.367419 0.238940 -0.627058 31 6 0 7.609978 0.651022 -1.200509 32 1 0 -1.538712 -2.019645 1.021259 33 1 0 -0.345894 1.022467 1.144168 34 1 0 -1.815374 0.405585 1.939296 35 1 0 -0.137769 -2.106995 -1.696572 36 1 0 -1.789402 -2.680582 -1.379116 37 1 0 -0.406967 -3.493558 -0.621791 38 1 0 -1.036868 1.216799 -1.329809 39 1 0 -2.794838 0.038108 -2.528390 40 1 0 -5.988628 -1.401951 0.967905 41 1 0 -5.200513 -0.328857 -3.117463 42 1 0 -3.527683 2.261438 2.279962 43 1 0 3.074638 -1.355145 3.209623 44 1 0 -2.674806 4.499370 -1.124207 45 1 0 5.104023 -0.969959 2.275522 46 1 0 3.073661 -0.085959 -1.403043 47 1 0 7.234553 -0.252392 1.285445 48 1 0 5.227028 0.633193 -2.413316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429023 0.000000 3 F 8.732542 4.675545 0.000000 4 O 4.610893 4.267325 6.289843 0.000000 5 N 5.067343 3.584761 6.182869 2.934159 0.000000 6 N 2.560373 5.324340 8.704598 3.118260 4.785609 7 N 5.929273 4.713064 6.530904 2.781490 1.348967 8 N 7.147340 4.915304 6.331673 4.781022 2.188708 9 N 9.349953 12.820846 15.763667 9.517920 11.034087 10 C 3.857820 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358262 2.388551 3.834090 12 C 3.665472 2.949881 6.381479 2.403529 1.446949 13 C 5.007369 2.370545 4.134372 2.416537 2.905297 14 C 3.915878 4.121001 6.385379 2.803175 5.017308 15 C 1.749067 4.142579 7.824176 3.020898 4.294381 16 C 5.218508 1.352190 3.587912 3.733133 3.451370 17 C 6.245475 3.614341 3.609503 2.743426 3.663153 18 C 2.536987 6.242581 9.959078 4.387961 5.630756 19 C 6.522256 2.333582 2.342320 4.862854 4.493590 20 C 7.387965 4.108672 2.352906 4.131668 4.659336 21 C 5.947338 3.760086 6.057406 4.198787 1.342230 22 C 1.712244 5.992489 10.132494 5.132861 5.850350 23 C 7.481952 3.589845 1.337420 4.990098 4.985761 24 C 3.978311 7.617121 11.115701 5.177404 6.576522 25 C 7.068717 5.329455 6.576875 4.018815 2.086508 26 C 4.705983 8.707098 12.419510 6.546066 7.708877 27 C 4.969022 8.038238 11.052608 4.886104 6.641593 28 C 6.079707 9.978871 13.521091 7.463398 8.720298 29 C 6.287104 9.399048 12.272165 6.053610 7.789284 30 C 6.764803 10.295579 13.459753 7.256806 8.761234 31 C 8.190137 11.684628 14.718291 8.480227 9.995471 32 H 2.772006 2.352178 6.055207 3.300942 4.102426 33 H 3.282728 3.886760 7.436451 2.583467 2.072628 34 H 3.387946 2.295875 6.353739 3.350894 2.058493 35 H 4.374430 4.970761 6.948084 2.510095 5.175726 36 H 4.787453 3.943188 5.453870 3.084148 5.164523 37 H 3.825916 4.633444 7.067800 3.834426 5.931540 38 H 5.200586 4.596395 6.395972 0.976268 2.442347 39 H 6.451725 4.489804 4.497199 2.318144 3.865735 40 H 6.925032 2.571052 2.606559 5.835774 5.191506 41 H 8.343611 5.192482 2.594902 4.753174 5.460644 42 H 5.848583 3.374637 6.074849 4.870516 2.131697 43 H 2.448293 6.801323 11.091040 6.176859 6.673029 44 H 8.005521 6.333130 7.070936 4.614870 3.127565 45 H 4.438825 8.683298 12.657642 7.046664 7.962872 46 H 4.892590 7.414988 10.127135 3.951840 5.979536 47 H 6.782687 10.838702 14.515736 8.504362 9.630488 48 H 7.110080 9.876000 12.391709 6.205768 8.090162 6 7 8 9 10 6 N 0.000000 7 N 5.072793 0.000000 8 N 6.940209 2.254099 0.000000 9 N 7.604354 10.639851 12.636700 0.000000 10 C 3.217736 2.972538 4.483153 10.352297 0.000000 11 C 2.491191 4.450861 5.924997 10.035686 1.560337 12 C 3.555368 2.423311 3.604869 10.380151 1.545644 13 C 4.660356 3.414760 4.374859 11.797657 1.533371 14 C 3.017791 5.374520 7.003105 10.081448 2.547822 15 C 1.296632 4.883451 6.480952 8.863269 2.551359 16 C 5.511300 4.288400 4.629067 12.897872 2.575567 17 C 5.487197 3.711987 4.708116 12.192217 2.545282 18 C 1.375665 5.969210 7.734285 6.862216 4.425932 19 C 6.841573 5.211309 5.172839 14.195847 3.864704 20 C 6.822387 4.735156 5.242021 13.547019 3.840311 21 C 6.031495 2.196794 1.321494 12.226791 3.589343 22 C 2.312736 6.456871 7.925806 7.773997 4.803509 23 C 7.385289 5.374205 5.438722 14.469243 4.330207 24 C 2.450213 6.675019 8.575194 5.392867 5.530116 25 C 6.382039 1.323146 1.351902 11.680748 4.115548 26 C 3.739035 7.857646 9.650159 4.830780 6.820956 27 C 2.823189 6.465184 8.545161 4.833850 5.580624 28 C 4.872162 8.708566 10.569402 3.508802 7.915588 29 C 4.207666 7.471138 9.567376 3.511695 6.871259 30 C 5.065346 8.540654 10.536377 2.591367 7.943097 31 C 6.460390 9.668715 11.670218 1.162168 9.259453 32 H 3.327432 4.964961 6.078414 10.930335 2.143536 33 H 2.933243 2.723849 4.167106 9.396782 2.156988 34 H 4.027891 3.299636 3.917584 11.056592 2.192821 35 H 2.780321 5.274874 7.146452 9.288882 2.819909 36 H 4.054360 5.497423 6.953282 11.040924 2.762342 37 H 3.255340 6.380585 7.964588 10.132149 3.498196 38 H 3.765672 1.930763 4.058496 9.666357 1.931964 39 H 5.256047 3.571029 4.960654 11.487494 2.702494 40 H 7.574480 6.041672 5.717778 15.035861 4.728089 41 H 7.565548 5.319015 5.839006 13.959547 4.710706 42 H 6.380448 3.225884 2.149958 12.836732 3.995463 43 H 3.356149 7.313544 8.666730 7.746664 5.822785 44 H 7.088920 2.102278 2.147719 11.841804 4.951013 45 H 4.102513 8.277203 9.913703 5.632716 7.117895 46 H 2.438703 5.715691 7.875867 5.656007 4.791433 47 H 5.840027 9.661633 11.448200 3.487801 8.898004 48 H 4.837742 7.602631 9.758259 3.493153 7.195276 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074132 0.000000 15 C 1.504035 2.895963 3.866446 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839253 4.483235 17 C 3.559973 3.641990 1.396117 3.617957 4.908804 18 C 3.670325 4.422042 5.896726 4.272909 2.218035 19 C 4.437994 4.399612 2.449868 4.856646 5.819668 20 C 4.734102 4.806555 2.440365 4.676211 6.160448 21 C 4.890742 2.532265 3.596659 6.104877 5.421444 22 C 3.911260 4.560582 6.181611 4.754337 2.436683 23 C 5.066587 5.087673 2.796963 5.185883 6.520402 24 C 4.932975 5.536292 7.029427 5.321541 3.579921 25 C 5.633360 3.472238 4.210602 6.555712 6.139633 26 C 6.163797 6.680059 8.326390 6.593970 4.726975 27 C 5.207236 5.773457 7.034712 5.363772 4.112838 28 C 7.352838 7.802204 9.426201 7.666534 5.972775 29 C 6.568497 7.038849 8.302584 6.633438 5.497893 30 C 7.532609 7.964458 9.421628 7.689372 6.300910 31 C 8.906689 9.284941 10.719481 8.994739 7.711610 32 H 1.094934 2.821456 2.624949 2.153531 2.108753 33 H 2.799009 1.093227 3.462237 4.138171 2.571657 34 H 2.758717 1.090160 2.832787 4.230012 3.102875 35 H 2.161141 4.167662 3.546125 1.090867 2.735198 36 H 2.170873 4.236716 2.702656 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718687 38 H 3.217230 2.403590 2.737855 3.769074 3.739956 39 H 3.742952 3.874243 2.127765 3.615122 4.931724 40 H 5.151446 5.082649 3.426008 5.639114 6.461142 41 H 5.616616 5.716584 3.426120 5.377874 7.018629 42 H 5.077137 2.872911 3.899649 6.379142 5.602051 43 H 4.946339 5.438191 7.182979 5.796189 3.496994 44 H 6.482405 4.455074 5.010493 7.271749 6.979128 45 H 6.352353 6.865268 8.598269 6.900675 4.858528 46 H 4.548557 5.164734 6.182660 4.602090 3.699439 47 H 8.294706 8.709939 10.413191 8.642032 6.871815 48 H 7.030916 7.466368 8.549200 6.963469 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629999 6.807181 0.000000 19 C 1.384363 2.782145 7.988787 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714439 4.289744 6.801729 4.473762 4.969041 22 C 6.646060 7.284093 1.372708 7.997419 8.548295 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901083 7.784277 1.469617 9.252400 9.152959 25 C 4.857985 4.332354 7.233958 5.526198 5.056883 26 C 9.115663 9.143699 2.510216 10.480812 10.508668 27 C 8.093061 7.557329 2.478433 9.395451 8.929855 28 C 10.307742 10.134308 3.778592 11.665628 11.512532 29 C 9.412018 8.723532 3.757901 10.697276 10.085677 30 C 10.446909 9.952362 4.270877 11.770308 11.326913 31 C 11.791053 11.168578 5.700055 13.099975 12.533398 32 H 2.737660 3.837112 4.307425 3.962271 4.801892 33 H 4.133946 4.488784 3.596634 5.466075 5.744832 34 H 2.891814 4.132058 4.747541 4.171614 5.127124 35 H 4.570478 3.837354 4.077921 5.591399 4.993599 36 H 3.384774 2.985132 5.339002 4.164544 3.833085 37 H 4.554601 4.616773 4.296733 5.514036 5.563908 38 H 4.020757 2.915577 4.908675 5.078328 4.234400 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640537 1.083350 3.409542 41 H 3.840761 2.165719 8.911893 3.398744 1.084071 42 H 3.636459 4.776075 7.073085 4.322433 5.333942 43 H 7.563842 8.323453 2.218187 8.904277 9.574160 44 H 5.746593 4.884029 7.942152 6.309444 5.514162 45 H 9.242903 9.538829 2.743591 10.610024 10.877456 46 H 7.324388 6.592442 2.662021 8.582372 7.954143 47 H 11.242278 11.166724 4.655877 12.608747 12.543521 48 H 9.749143 8.803114 4.626058 10.979841 10.132390 21 22 23 24 25 21 C 0.000000 22 C 6.856610 0.000000 23 C 5.027924 8.836933 0.000000 24 C 7.787375 2.539047 9.789186 0.000000 25 C 2.085868 7.650960 5.590528 7.917859 0.000000 26 C 8.848067 3.031419 11.092072 1.401956 9.051503 27 C 7.923595 3.772246 9.741358 1.401714 7.696975 28 C 9.877288 4.413749 12.193211 2.423510 9.865988 29 C 9.055610 4.954799 10.973652 2.423491 8.635081 30 C 9.976487 5.219106 12.145576 2.801503 9.681213 31 C 11.199250 6.624801 13.414717 4.230702 10.752594 32 H 4.928907 4.214641 4.827460 5.685283 6.023755 33 H 3.209965 3.808733 6.128322 4.610652 3.867727 34 H 2.647307 4.569326 5.117014 6.005592 4.132810 35 H 6.379169 4.855172 5.742106 4.875793 6.502392 36 H 6.126890 5.779574 4.328576 6.383524 6.555512 37 H 6.988799 4.638184 5.938280 5.353311 7.576506 38 H 3.680185 5.649363 5.132899 5.589715 3.148864 39 H 4.686702 7.264710 3.374555 7.403912 4.290622 40 H 4.977141 8.498060 2.161357 9.968083 6.266658 41 H 5.762195 9.422132 2.143135 9.827705 5.533414 42 H 1.081279 6.921029 5.115369 8.175715 3.145668 43 H 7.592574 1.080552 9.807615 2.948251 8.455353 44 H 3.131122 8.473474 6.180162 8.484991 1.081269 45 H 9.019506 2.736430 11.338944 2.163181 9.450047 46 H 7.300058 4.031004 8.831036 2.144392 6.966490 47 H 10.741909 5.077025 13.186271 3.407542 10.790438 48 H 9.367767 5.896310 11.124335 3.407547 8.717552 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807106 6.131721 8.072744 7.510003 8.386004 33 H 5.703798 4.896831 6.796879 6.133161 6.987111 34 H 7.040947 6.451374 8.255412 7.757286 8.577414 35 H 6.207861 4.664900 7.145793 5.849096 6.997481 36 H 7.674467 6.347007 8.729958 7.584157 8.696144 37 H 6.505788 5.547768 7.602126 6.796685 7.734590 38 H 6.919722 5.225751 7.767011 6.298205 7.501568 39 H 8.792643 6.997609 9.675238 8.071272 9.359613 40 H 11.137681 10.219850 12.371576 11.549119 12.566158 41 H 11.208173 9.474964 12.139392 10.552941 11.846585 42 H 9.168322 8.474601 10.278982 9.663494 10.509724 43 H 2.925931 4.318184 4.261150 5.319274 5.301286 44 H 9.617356 8.113451 10.319526 8.928715 10.008009 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302492 3.269919 0.000000 34 H 9.937599 2.607887 1.781051 0.000000 35 H 8.238952 3.058901 4.231624 4.727256 0.000000 36 H 9.973958 2.502295 4.707785 4.531772 1.776984 37 H 9.043444 2.480499 4.849414 4.872996 1.774874 38 H 8.666301 4.031617 2.575999 3.457049 3.462730 39 H 10.507100 4.290945 4.522607 4.588531 3.514741 40 H 13.922601 4.492899 6.144048 4.650467 6.467540 41 H 12.990134 5.778976 6.599614 6.129387 5.550863 42 H 11.779415 4.885490 3.598453 2.547989 6.810840 43 H 6.636511 5.149126 4.649643 5.350338 5.912325 44 H 10.981457 6.956385 4.760064 5.184858 7.099874 45 H 4.581505 6.841122 5.911963 7.062805 6.674336 46 H 4.600254 5.557911 4.405706 5.942685 3.805789 47 H 2.671529 8.953389 7.688199 9.097342 8.165973 48 H 2.673887 8.037978 6.623041 8.282057 6.066580 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969675 4.804739 0.000000 39 H 3.118174 4.670087 2.432359 0.000000 40 H 4.977641 6.169027 6.054524 4.949560 0.000000 41 H 4.493122 6.262730 4.787557 2.503785 4.296846 42 H 6.390152 7.160937 4.508423 5.347945 4.604147 43 H 6.817051 5.601260 6.642727 8.325665 9.336503 44 H 7.238828 8.323605 3.674287 4.678568 7.084062 45 H 7.987610 6.718183 7.449219 9.299773 11.177807 46 H 5.511989 4.933240 4.312655 5.976712 9.459298 47 H 9.717394 8.516780 8.798550 10.733985 13.276854 48 H 7.828215 7.209822 6.383649 8.044732 11.889718 41 42 43 44 45 41 H 0.000000 42 H 6.216124 0.000000 43 H 10.467254 7.585155 0.000000 44 H 5.802073 4.162224 9.279738 0.000000 45 H 11.648123 9.216739 2.267006 10.098608 0.000000 46 H 8.453413 7.915336 4.784091 7.358523 4.293678 47 H 13.191752 11.096582 4.714172 11.250825 2.456485 48 H 10.495474 10.065933 6.340640 8.890900 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1738282527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= 0.000001 -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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2163. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3495 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2163. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 818 240. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000074 -0.000000564 -0.000000372 2 9 0.000000125 -0.000000915 -0.000000156 3 9 0.000000047 0.000000126 -0.000000288 4 8 0.000000032 0.000000468 0.000000233 5 7 -0.000000225 -0.000000540 0.000000666 6 7 -0.000000036 0.000000115 -0.000000319 7 7 0.000000518 0.000000823 0.000001998 8 7 0.000000637 0.000000251 0.000002321 9 7 -0.000000102 0.000001119 0.000000256 10 6 -0.000000080 -0.000000007 -0.000000058 11 6 0.000000147 -0.000000266 -0.000000629 12 6 0.000000020 -0.000000658 0.000000426 13 6 0.000000052 -0.000000032 0.000000098 14 6 0.000000083 0.000000445 -0.000000875 15 6 0.000000153 -0.000000479 -0.000000727 16 6 0.000000131 -0.000000306 -0.000000528 17 6 -0.000000048 0.000000460 -0.000000021 18 6 0.000000203 -0.000000052 -0.000000367 19 6 -0.000000135 -0.000000419 -0.000000436 20 6 0.000000062 0.000000540 -0.000000089 21 6 -0.000000580 -0.000000982 0.000000729 22 6 0.000000033 -0.000001064 -0.000000663 23 6 0.000000049 0.000000037 0.000000024 24 6 -0.000000046 0.000000062 -0.000000291 25 6 -0.000001270 -0.000001010 0.000000340 26 6 -0.000000089 -0.000000160 -0.000000295 27 6 0.000000001 0.000000454 0.000000060 28 6 0.000000073 0.000000113 -0.000000195 29 6 -0.000000133 0.000000832 0.000000011 30 6 -0.000000095 0.000000592 0.000000092 31 6 0.000000099 0.000000937 0.000000131 32 1 0.000000109 -0.000000506 -0.000000668 33 1 -0.000000041 -0.000000511 0.000000421 34 1 0.000000033 -0.000000804 0.000000230 35 1 0.000000084 0.000000597 -0.000000774 36 1 0.000000147 0.000000388 -0.000000966 37 1 0.000000225 0.000000177 -0.000001304 38 1 -0.000000112 0.000000377 0.000000447 39 1 -0.000000082 0.000000806 0.000000077 40 1 0.000000128 -0.000000714 -0.000000395 41 1 -0.000000031 0.000000878 0.000000002 42 1 -0.000000070 -0.000001120 0.000000927 43 1 0.000000129 -0.000001112 -0.000000517 44 1 -0.000000285 0.000000342 0.000001841 45 1 0.000000109 -0.000000583 -0.000000389 46 1 -0.000000017 0.000000731 -0.000000041 47 1 0.000000041 -0.000000088 -0.000000161 48 1 -0.000000068 0.000001219 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002321 RMS 0.000000563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000825 RMS 0.000000102 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= 1.32D-11 DEPred=-3.24D-11 R=-4.07D-01 Trust test=-4.07D-01 RLast= 9.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-3.04002345D-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= 2.34390886D-03 Quartic linear search produced a step of -0.61693. Iteration 1 RMS(Cart)= 0.00002403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 -0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 -0.00000 0.00000 2.55527 R4 2.52736 -0.00000 -0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 -0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 -0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 -0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 -0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 -0.00000 0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 -0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 -0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 -0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 -0.00000 0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 -0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 -0.00000 0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 -0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 -0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 -0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 -0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 -0.00000 0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 -0.00000 0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 -0.00000 -0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 -0.00000 0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 -0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 -0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 -0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 -0.00000 0.00000 -0.00000 2.04923 R47 2.64897 0.00000 -0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 -0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 -0.00000 -0.00000 0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 -0.00000 -0.00000 -0.00000 1.56185 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.281432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726688 2.571944 2 9 0 -3.562991 -1.071736 1.753725 3 9 0 -7.004178 -1.083841 -1.411525 4 8 0 -0.860874 0.258449 -1.269392 5 7 0 -2.103463 2.031833 0.710601 6 7 0 1.541900 -1.033027 0.241346 7 7 0 -1.798977 2.729510 -0.403063 8 7 0 -3.482926 3.731105 0.711428 9 7 0 8.620923 0.986168 -1.665612 10 6 0 -1.547675 -0.221119 -0.144929 11 6 0 -0.889164 -1.576754 0.259136 12 6 0 -1.407288 0.798723 1.007992 13 6 0 -3.027264 -0.455953 -0.471874 14 6 0 -0.801474 -2.524455 -0.938166 15 6 0 0.471845 -1.400748 0.874603 16 6 0 -3.961824 -0.867186 0.477987 17 6 0 -3.505979 -0.269871 -1.770084 18 6 0 2.641017 -0.979567 1.066899 19 6 0 -5.299323 -1.084678 0.194691 20 6 0 -4.839751 -0.476106 -2.105846 21 6 0 -3.110447 2.639862 1.357025 22 6 0 2.392181 -1.322845 2.372490 23 6 0 -5.716748 -0.880306 -1.111876 24 6 0 3.933581 -0.568409 0.501215 25 6 0 -2.655882 3.736682 -0.357967 26 6 0 5.117458 -0.612708 1.250852 27 6 0 3.990435 -0.117256 -0.824693 28 6 0 6.322813 -0.213593 0.698909 29 6 0 5.191555 0.283474 -1.386934 30 6 0 6.367432 0.238910 -0.627069 31 6 0 7.609995 0.650975 -1.200526 32 1 0 -1.538705 -2.019639 1.021259 33 1 0 -0.345907 1.022481 1.144184 34 1 0 -1.815384 0.405585 1.939308 35 1 0 -0.137764 -2.106966 -1.696574 36 1 0 -1.789390 -2.680572 -1.379115 37 1 0 -0.406945 -3.493536 -0.621798 38 1 0 -1.036874 1.216820 -1.329792 39 1 0 -2.794830 0.038122 -2.528388 40 1 0 -5.988627 -1.401971 0.967887 41 1 0 -5.200499 -0.328857 -3.117473 42 1 0 -3.527724 2.261410 2.279965 43 1 0 3.074638 -1.355102 3.209630 44 1 0 -2.674845 4.499373 -1.124183 45 1 0 5.104027 -0.969945 2.275525 46 1 0 3.073673 -0.085976 -1.403052 47 1 0 7.234563 -0.252405 1.285439 48 1 0 5.227045 0.633149 -2.413333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732542 4.675546 0.000000 4 O 4.610878 4.267325 6.289843 0.000000 5 N 5.067319 3.584756 6.182868 2.934159 0.000000 6 N 2.560374 5.324350 8.704598 3.118263 4.785628 7 N 5.929248 4.713062 6.530908 2.781493 1.348967 8 N 7.147317 4.915290 6.331655 4.781018 2.188708 9 N 9.349954 12.820865 15.763670 9.517933 11.034140 10 C 3.857808 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358261 2.388550 3.834090 12 C 3.665450 2.949879 6.381480 2.403528 1.446949 13 C 5.007362 2.370545 4.134372 2.416537 2.905295 14 C 3.915889 4.121000 6.385372 2.803176 5.017307 15 C 1.749067 4.142584 7.824176 3.020893 4.294382 16 C 5.218506 1.352190 3.587912 3.733132 3.451366 17 C 6.245469 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242590 9.959079 4.387959 5.630770 19 C 6.522256 2.333582 2.342320 4.862854 4.493587 20 C 7.387961 4.108671 2.352906 4.131669 4.659336 21 C 5.947316 3.760070 6.057390 4.198782 1.342230 22 C 1.712244 5.992495 10.132495 5.132852 5.850346 23 C 7.481950 3.589845 1.337420 4.990099 4.985760 24 C 3.978311 7.617133 11.115702 5.177408 6.576549 25 C 7.068694 5.329445 6.576862 4.018812 2.086508 26 C 4.705983 8.707110 12.419512 6.546068 7.708901 27 C 4.969022 8.038253 11.052610 4.886115 6.641634 28 C 6.079707 9.978885 13.521093 7.463404 8.720332 29 C 6.287104 9.399064 12.272167 6.053623 7.789333 30 C 6.764803 10.295595 13.459755 7.256816 8.761279 31 C 8.190138 11.684646 14.718294 8.480239 9.995521 32 H 2.772008 2.352182 6.055209 3.300943 4.102424 33 H 3.282704 3.886761 7.436452 2.583464 2.072628 34 H 3.387923 2.295877 6.353744 3.350894 2.058493 35 H 4.374442 4.970759 6.948070 2.510092 5.175724 36 H 4.787461 3.943184 5.453863 3.084157 5.164524 37 H 3.825934 4.633449 7.067799 3.834426 5.931539 38 H 5.200568 4.596393 6.395971 0.976267 2.442348 39 H 6.451717 4.489805 4.497199 2.318146 3.865737 40 H 6.925033 2.571052 2.606560 5.835774 5.191503 41 H 8.343606 5.192482 2.594902 4.753175 5.460645 42 H 5.848563 3.374616 6.074828 4.870511 2.131697 43 H 2.448293 6.801329 11.091041 6.176848 6.673021 44 H 8.005497 6.333121 7.070925 4.614869 3.127565 45 H 4.438825 8.683308 12.657644 7.046662 7.962887 46 H 4.892590 7.415003 10.127136 3.951855 5.979580 47 H 6.782687 10.838716 14.515738 8.504366 9.630519 48 H 7.110080 9.876018 12.391711 6.205784 8.090218 6 7 8 9 10 6 N 0.000000 7 N 5.072811 0.000000 8 N 6.940231 2.254099 0.000000 9 N 7.604354 10.639906 12.636777 0.000000 10 C 3.217744 2.972541 4.483148 10.352313 0.000000 11 C 2.491190 4.450863 5.924993 10.035685 1.560337 12 C 3.555386 2.423311 3.604869 10.380189 1.545644 13 C 4.660360 3.414762 4.374847 11.797668 1.533370 14 C 3.017782 5.374523 7.003097 10.081429 2.547822 15 C 1.296632 4.883451 6.480953 8.863269 2.551358 16 C 5.511305 4.288400 4.629051 12.897886 2.575567 17 C 5.487197 3.711992 4.708104 12.192222 2.545282 18 C 1.375665 5.969220 7.734304 6.862216 4.425936 19 C 6.841577 5.211311 5.172821 14.195857 3.864704 20 C 6.822385 4.735161 5.242007 13.547022 3.840310 21 C 6.031516 2.196794 1.321494 12.226859 3.589337 22 C 2.312736 6.456863 7.925806 7.773998 4.803505 23 C 7.385290 5.374208 5.438705 14.469249 4.330207 24 C 2.450213 6.675044 8.575231 5.392867 5.530125 25 C 6.382059 1.323146 1.351902 11.680821 4.115544 26 C 3.739035 7.857667 9.650196 4.830780 6.820963 27 C 2.823189 6.465226 8.545213 4.833850 5.580638 28 C 4.872162 8.708597 10.569451 3.508803 7.915598 29 C 4.207666 7.471187 9.567440 3.511695 6.871274 30 C 5.065346 8.540698 10.536439 2.591367 7.943111 31 C 6.460390 9.668765 11.670290 1.162168 9.259468 32 H 3.327431 4.964962 6.078408 10.930333 2.143536 33 H 2.933266 2.723845 4.167110 9.396825 2.156988 34 H 4.027907 3.299636 3.917584 11.056628 2.192822 35 H 2.780315 5.274875 7.146443 9.288866 2.819906 36 H 4.054354 5.497432 6.953275 11.040909 2.762345 37 H 3.255321 6.380588 7.964583 10.132111 3.498197 38 H 3.765682 1.930767 4.058494 9.666386 1.931964 39 H 5.256045 3.571036 4.960646 11.487497 2.702495 40 H 7.574485 6.041672 5.717759 15.035872 4.728089 41 H 7.565545 5.319021 5.838992 13.959545 4.710706 42 H 6.380468 3.225883 2.149958 12.836801 3.995454 43 H 3.356148 7.313531 8.666727 7.746665 5.822779 44 H 7.088939 2.102278 2.147719 11.841880 4.951010 45 H 4.102513 8.277214 9.913729 5.632717 7.117898 46 H 2.438704 5.715738 7.875920 5.656007 4.791450 47 H 5.840027 9.661661 11.448248 3.487802 8.898013 48 H 4.837742 7.602690 9.758332 3.493153 7.195294 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074129 0.000000 15 C 1.504035 2.895964 3.866445 2.483987 0.000000 16 C 3.161112 3.095450 1.394543 3.839251 4.483237 17 C 3.559971 3.641991 1.396117 3.617952 4.908801 18 C 3.670325 4.422054 5.896728 4.272904 2.218035 19 C 4.437995 4.399613 2.449868 4.856642 5.819670 20 C 4.734101 4.806556 2.440365 4.676205 6.160446 21 C 4.890738 2.532265 3.596646 6.104870 5.421446 22 C 3.911260 4.560578 6.181609 4.754339 2.436683 23 C 5.066586 5.087674 2.796963 5.185878 6.520402 24 C 4.932974 5.536313 7.029432 5.321530 3.579921 25 C 5.633358 3.472238 4.210593 6.555708 6.139633 26 C 6.163796 6.680077 8.326395 6.593962 4.726975 27 C 5.207236 5.773489 7.034721 5.363756 4.112838 28 C 7.352837 7.802229 9.426208 7.666522 5.972774 29 C 6.568496 7.038885 8.302595 6.633420 5.497893 30 C 7.532608 7.964490 9.421637 7.689356 6.300909 31 C 8.906689 9.284977 10.719492 8.994721 7.711610 32 H 1.094934 2.821456 2.624951 2.153531 2.108754 33 H 2.799011 1.093227 3.462237 4.138173 2.571659 34 H 2.758719 1.090160 2.832790 4.230012 3.102877 35 H 2.161141 4.167662 3.546117 1.090867 2.735200 36 H 2.170873 4.236718 2.702655 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718685 38 H 3.217230 2.403591 2.737854 3.769075 3.739954 39 H 3.742951 3.874245 2.127765 3.615118 4.931720 40 H 5.151446 5.082649 3.426008 5.639110 6.461145 41 H 5.616614 5.716586 3.426120 5.377867 7.018626 42 H 5.077130 2.872910 3.899633 6.379131 5.602053 43 H 4.946339 5.438183 7.182977 5.796192 3.496994 44 H 6.482404 4.455074 5.010486 7.271746 6.979129 45 H 6.352352 6.865279 8.598272 6.900671 4.858527 46 H 4.548556 5.164769 6.182670 4.602072 3.699439 47 H 8.294705 8.709962 10.413197 8.642021 6.871815 48 H 7.030915 7.466409 8.549212 6.963449 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630005 6.807179 0.000000 19 C 1.384363 2.782145 7.988791 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714422 4.289732 6.801749 4.473745 4.969027 22 C 6.646063 7.284089 1.372708 7.997422 8.548292 23 C 2.368036 2.386078 8.637659 1.386769 1.385813 24 C 7.901091 7.784277 1.469617 9.252406 9.152959 25 C 4.857974 4.332345 7.233975 5.526186 5.056872 26 C 9.115670 9.143700 2.510216 10.480818 10.508667 27 C 8.093071 7.557332 2.478433 9.395459 8.929855 28 C 10.307752 10.134309 3.778591 11.665636 11.512532 29 C 9.412030 8.723537 3.757901 10.697285 10.085678 30 C 10.446920 9.952366 4.270877 11.770317 11.326915 31 C 11.791066 11.168582 5.700055 13.099985 12.533400 32 H 2.737664 3.837114 4.307424 3.962274 4.801894 33 H 4.133947 4.488784 3.596649 5.466075 5.744832 34 H 2.891818 4.132062 4.747552 4.171619 5.127129 35 H 4.570471 3.837342 4.077920 5.591390 4.993585 36 H 3.384770 2.985131 5.338998 4.164537 3.833081 37 H 4.554603 4.616772 4.296720 5.514038 5.563906 38 H 4.020756 2.915576 4.908678 5.078328 4.234399 39 H 3.349589 1.084259 6.596227 3.866306 2.150506 40 H 2.152655 3.865446 8.640543 1.083350 3.409542 41 H 3.840761 2.165719 8.911889 3.398744 1.084071 42 H 3.636437 4.776060 7.073106 4.322410 5.333924 43 H 7.563844 8.323448 2.218187 8.904280 9.574157 44 H 5.746583 4.884022 7.942167 6.309432 5.514153 45 H 9.242909 9.538828 2.743590 10.610029 10.877454 46 H 7.324399 6.592446 2.662020 8.582380 7.954144 47 H 11.242287 11.166725 4.655877 12.608755 12.543521 48 H 9.749156 8.803119 4.626057 10.979851 10.132392 21 22 23 24 25 21 C 0.000000 22 C 6.856612 0.000000 23 C 5.027908 8.836933 0.000000 24 C 7.787410 2.539047 9.789188 0.000000 25 C 2.085868 7.650957 5.590515 7.917893 0.000000 26 C 8.848102 3.031419 11.092074 1.401956 9.051536 27 C 7.923643 3.772246 9.741362 1.401714 7.697025 28 C 9.877334 4.413749 12.193214 2.423510 9.866033 29 C 9.055668 4.954799 10.973656 2.423491 8.635143 30 C 9.976543 5.219106 12.145580 2.801503 9.681272 31 C 11.199314 6.624802 13.414723 4.230702 10.752661 32 H 4.928901 4.214642 4.827462 5.685282 6.023752 33 H 3.209970 3.808729 6.128322 4.610679 3.867729 34 H 2.647307 4.569323 5.117019 6.005612 4.132810 35 H 6.379161 4.855178 5.742093 4.875786 6.502385 36 H 6.126881 5.779576 4.328570 6.383516 6.555509 37 H 6.988793 4.638185 5.938279 5.353288 7.576502 38 H 3.680183 5.649354 5.132899 5.589727 3.148863 39 H 4.686694 7.264704 3.374555 7.403911 4.290616 40 H 4.977123 8.498065 2.161358 9.968090 6.266645 41 H 5.762182 9.422128 2.143135 9.827702 5.533404 42 H 1.081279 6.921034 5.115348 8.175751 3.145668 43 H 7.592573 1.080552 9.807616 2.948251 8.455346 44 H 3.131122 8.473470 6.180151 8.485024 1.081269 45 H 9.019531 2.736430 11.338946 2.163181 9.450069 46 H 7.300107 4.031004 8.831039 2.144392 6.966542 47 H 10.741954 5.077025 13.186275 3.407542 10.790481 48 H 9.367832 5.896310 11.124340 3.407547 8.717624 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131720 8.072742 7.510002 8.386003 33 H 5.703821 4.896871 6.796909 6.133203 6.987149 34 H 7.040964 6.451402 8.255435 7.757319 8.577444 35 H 6.207857 4.664885 7.145786 5.849079 6.997468 36 H 7.674460 6.346995 8.729948 7.584143 8.696131 37 H 6.505767 5.547736 7.602100 6.796649 7.734557 38 H 6.919732 5.225774 7.767026 6.298232 7.501592 39 H 8.792641 6.997610 9.675237 8.071274 9.359615 40 H 11.137689 10.219858 12.371586 11.549129 12.566168 41 H 11.208170 9.474961 12.139389 10.552939 11.846582 42 H 9.168359 8.474649 10.279030 9.663551 10.509780 43 H 2.925931 4.318184 4.261151 5.319274 5.301286 44 H 9.617388 8.113502 10.319572 8.928780 10.008069 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302534 3.269919 0.000000 34 H 9.937633 2.607887 1.781051 0.000000 35 H 8.238937 3.058901 4.231627 4.727257 0.000000 36 H 9.973943 2.502293 4.707789 4.531773 1.776984 37 H 9.043408 2.480502 4.849415 4.872998 1.774873 38 H 8.666328 4.031618 2.575997 3.457050 3.462728 39 H 10.507103 4.290947 4.522606 4.588535 3.514729 40 H 13.922612 4.492902 6.144048 4.650470 6.467532 41 H 12.990132 5.778978 6.599613 6.129392 5.550848 42 H 11.779479 4.885480 3.598458 2.547988 6.810830 43 H 6.636512 5.149127 4.649635 5.350332 5.912332 44 H 10.981527 6.956382 4.760065 5.184858 7.099869 45 H 4.581505 6.841120 5.911977 7.062816 6.674336 46 H 4.600254 5.557910 4.405748 5.942716 3.805770 47 H 2.671529 8.953387 7.688226 9.097364 8.165966 48 H 2.673887 8.037977 6.623088 8.282093 6.066560 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969682 4.804739 0.000000 39 H 3.118178 4.670084 2.432359 0.000000 40 H 4.977633 6.169029 6.054523 4.949560 0.000000 41 H 4.493119 6.262727 4.787557 2.503785 4.296846 42 H 6.390137 7.160928 4.508420 5.347934 4.604122 43 H 6.817054 5.601264 6.642715 8.325658 9.336508 44 H 7.238828 8.323602 3.674287 4.678563 7.084050 45 H 7.987605 6.718170 7.449222 9.299770 11.177814 46 H 5.511976 4.933206 4.312683 5.976714 9.459306 47 H 9.717385 8.516755 8.798563 10.733984 13.276863 48 H 7.828199 7.209782 6.383683 8.044736 11.889729 41 42 43 44 45 41 H 0.000000 42 H 6.216108 0.000000 43 H 10.467250 7.585158 0.000000 44 H 5.802064 4.162224 9.279729 0.000000 45 H 11.648119 9.216767 2.267007 10.098629 0.000000 46 H 8.453411 7.915382 4.784090 7.358577 4.293678 47 H 13.191749 11.096629 4.714173 11.250868 2.456485 48 H 10.495472 10.065995 6.340640 8.890977 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757734 0.0628112 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1736476726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2145. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2269 2145. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2145. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3456 3179. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000116 -0.000000978 -0.000000630 2 9 0.000000082 -0.000000877 -0.000000326 3 9 0.000000042 0.000000126 -0.000000252 4 8 -0.000000047 0.000000413 0.000000130 5 7 -0.000000167 -0.000000483 0.000000851 6 7 0.000000070 0.000000058 -0.000000365 7 7 -0.000000133 0.000000060 0.000001070 8 7 -0.000000127 -0.000000481 0.000001506 9 7 -0.000000100 0.000001135 0.000000281 10 6 0.000000025 -0.000000042 -0.000000044 11 6 0.000000085 -0.000000146 -0.000000526 12 6 -0.000000011 -0.000000447 0.000000355 13 6 0.000000004 -0.000000008 -0.000000115 14 6 0.000000137 0.000000267 -0.000000918 15 6 0.000000121 -0.000000318 -0.000000508 16 6 0.000000035 -0.000000431 -0.000000193 17 6 -0.000000020 0.000000469 -0.000000002 18 6 0.000000000 -0.000000273 -0.000000430 19 6 0.000000090 -0.000000381 -0.000000267 20 6 -0.000000015 0.000000514 -0.000000050 21 6 -0.000000138 -0.000000647 0.000001115 22 6 0.000000133 -0.000000763 -0.000000482 23 6 0.000000017 0.000000092 -0.000000243 24 6 0.000000036 0.000000045 -0.000000237 25 6 -0.000000338 -0.000000004 0.000001535 26 6 0.000000091 -0.000000188 -0.000000272 27 6 -0.000000014 0.000000567 -0.000000101 28 6 0.000000022 0.000000110 -0.000000162 29 6 -0.000000018 0.000000828 0.000000086 30 6 -0.000000027 0.000000606 0.000000018 31 6 -0.000000089 0.000000892 0.000000173 32 1 0.000000123 -0.000000455 -0.000000702 33 1 -0.000000027 -0.000000464 0.000000460 34 1 -0.000000020 -0.000000863 0.000000214 35 1 0.000000097 0.000000634 -0.000000756 36 1 0.000000132 0.000000429 -0.000000955 37 1 0.000000174 0.000000211 -0.000001281 38 1 -0.000000097 0.000000453 0.000000528 39 1 -0.000000042 0.000000795 0.000000105 40 1 0.000000083 -0.000000724 -0.000000400 41 1 -0.000000039 0.000000879 -0.000000003 42 1 -0.000000100 -0.000001081 0.000000950 43 1 0.000000132 -0.000001050 -0.000000521 44 1 -0.000000273 0.000000255 0.000001796 45 1 0.000000083 -0.000000585 -0.000000413 46 1 -0.000000024 0.000000704 -0.000000038 47 1 0.000000024 -0.000000074 -0.000000180 48 1 -0.000000086 0.000001221 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001796 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000056 RMS 0.000000014 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= -4.77D-11 DEPred=-3.28D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-6.02400257D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390892D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 -0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 -0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 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2.10837 A59 2.25213 0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 -0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 -0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00511 D104 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13048 D112 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00106 -0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.978106D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726718 2.571937 2 9 0 -3.562986 -1.071731 1.753729 3 9 0 -7.004187 -1.083828 -1.411507 4 8 0 -0.860876 0.258431 -1.269404 5 7 0 -2.103446 2.031831 0.710586 6 7 0 1.541895 -1.033030 0.241346 7 7 0 -1.798962 2.729499 -0.403083 8 7 0 -3.482888 3.731119 0.711418 9 7 0 8.620908 0.986211 -1.665596 10 6 0 -1.547674 -0.221129 -0.144936 11 6 0 -0.889168 -1.576765 0.259135 12 6 0 -1.407279 0.798717 1.007981 13 6 0 -3.027266 -0.455958 -0.471874 14 6 0 -0.801481 -2.524471 -0.938164 15 6 0 0.471841 -1.400762 0.874601 16 6 0 -3.961824 -0.867183 0.477992 17 6 0 -3.505985 -0.269877 -1.770082 18 6 0 2.641012 -0.979577 1.066898 19 6 0 -5.299325 -1.084669 0.194702 20 6 0 -4.839760 -0.476107 -2.105839 21 6 0 -3.110417 2.639875 1.357017 22 6 0 2.392179 -1.322868 2.372486 23 6 0 -5.716755 -0.880298 -1.111864 24 6 0 3.933575 -0.568407 0.501218 25 6 0 -2.655854 3.736682 -0.357985 26 6 0 5.117453 -0.612714 1.250852 27 6 0 3.990425 -0.117237 -0.824684 28 6 0 6.322805 -0.213588 0.698912 29 6 0 5.191544 0.283504 -1.386922 30 6 0 6.367422 0.238933 -0.627060 31 6 0 7.609983 0.651010 -1.200512 32 1 0 -1.538711 -2.019644 1.021259 33 1 0 -0.345896 1.022469 1.144170 34 1 0 -1.815376 0.405585 1.939298 35 1 0 -0.137767 -2.106989 -1.696572 36 1 0 -1.789397 -2.680582 -1.379116 37 1 0 -0.406960 -3.493553 -0.621792 38 1 0 -1.036870 1.216802 -1.329806 39 1 0 -2.794838 0.038110 -2.528390 40 1 0 -5.988627 -1.401956 0.967902 41 1 0 -5.200512 -0.328858 -3.117464 42 1 0 -3.527691 2.261432 2.279962 43 1 0 3.074637 -1.355132 3.209626 44 1 0 -2.674815 4.499369 -1.124204 45 1 0 5.104024 -0.969966 2.275520 46 1 0 3.073662 -0.085952 -1.403041 47 1 0 7.234557 -0.252405 1.285441 48 1 0 5.227030 0.633192 -2.413316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429020 0.000000 3 F 8.732540 4.675545 0.000000 4 O 4.610888 4.267325 6.289843 0.000000 5 N 5.067333 3.584760 6.182869 2.934159 0.000000 6 N 2.560374 5.324342 8.704598 3.118260 4.785611 7 N 5.929263 4.713065 6.530908 2.781492 1.348967 8 N 7.147329 4.915303 6.331672 4.781022 2.188708 9 N 9.349953 12.820850 15.763668 9.517923 11.034099 10 C 3.857816 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104541 6.358262 2.388551 3.834090 12 C 3.665463 2.949880 6.381479 2.403528 1.446949 13 C 5.007366 2.370545 4.134372 2.416537 2.905297 14 C 3.915881 4.121001 6.385379 2.803175 5.017308 15 C 1.749067 4.142579 7.824176 3.020896 4.294380 16 C 5.218506 1.352190 3.587912 3.733133 3.451369 17 C 6.245473 3.614341 3.609503 2.743426 3.663153 18 C 2.536987 6.242582 9.959078 4.387960 5.630757 19 C 6.522254 2.333582 2.342320 4.862854 4.493590 20 C 7.387963 4.108672 2.352906 4.131669 4.659336 21 C 5.947328 3.760082 6.057403 4.198786 1.342230 22 C 1.712244 5.992489 10.132494 5.132859 5.850347 23 C 7.481950 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617122 11.115701 5.177405 6.576526 25 C 7.068707 5.329452 6.576871 4.018813 2.086508 26 C 4.705983 8.707101 12.419511 6.546067 7.708884 27 C 4.969022 8.038240 11.052609 4.886105 6.641597 28 C 6.079707 9.978874 13.521092 7.463401 8.720307 29 C 6.287104 9.399050 12.272166 6.053612 7.789292 30 C 6.764803 10.295582 13.459754 7.256809 8.761243 31 C 8.190137 11.684632 14.718293 8.480231 9.995482 32 H 2.772006 2.352179 6.055207 3.300942 4.102425 33 H 3.282718 3.886760 7.436451 2.583466 2.072628 34 H 3.387936 2.295875 6.353740 3.350894 2.058493 35 H 4.374434 4.970761 6.948082 2.510094 5.175726 36 H 4.787456 3.943188 5.453870 3.084150 5.164524 37 H 3.825922 4.633446 7.067802 3.834426 5.931540 38 H 5.200580 4.596395 6.395972 0.976267 2.442347 39 H 6.451723 4.489805 4.497199 2.318145 3.865736 40 H 6.925030 2.571052 2.606559 5.835774 5.191506 41 H 8.343609 5.192482 2.594902 4.753175 5.460645 42 H 5.848574 3.374633 6.074845 4.870515 2.131697 43 H 2.448293 6.801323 11.091040 6.176856 6.673025 44 H 8.005511 6.333128 7.070933 4.614869 3.127565 45 H 4.438825 8.683300 12.657643 7.046665 7.962878 46 H 4.892590 7.414989 10.127135 3.951841 5.979538 47 H 6.782687 10.838705 14.515737 8.504365 9.630498 48 H 7.110080 9.876003 12.391710 6.205770 8.090169 6 7 8 9 10 6 N 0.000000 7 N 5.072794 0.000000 8 N 6.940211 2.254099 0.000000 9 N 7.604354 10.639863 12.636717 0.000000 10 C 3.217737 2.972540 4.483153 10.352301 0.000000 11 C 2.491190 4.450862 5.924996 10.035685 1.560337 12 C 3.555370 2.423311 3.604869 10.380159 1.545644 13 C 4.660357 3.414762 4.374858 11.797660 1.533371 14 C 3.017789 5.374522 7.003104 10.081442 2.547822 15 C 1.296632 4.883450 6.480950 8.863269 2.551358 16 C 5.511300 4.288402 4.629065 12.897876 2.575567 17 C 5.487197 3.711991 4.708115 12.192219 2.545282 18 C 1.375665 5.969209 7.734286 6.862216 4.425932 19 C 6.841574 5.211312 5.172838 14.195850 3.864704 20 C 6.822386 4.735160 5.242021 13.547021 3.840311 21 C 6.031498 2.196794 1.321494 12.226806 3.589342 22 C 2.312736 6.456867 7.925803 7.773997 4.803507 23 C 7.385289 5.374208 5.438721 14.469245 4.330207 24 C 2.450213 6.675022 8.575199 5.392867 5.530118 25 C 6.382041 1.323146 1.351902 11.680766 4.115546 26 C 3.739035 7.857651 9.650168 4.830780 6.820958 27 C 2.823189 6.465188 8.545166 4.833850 5.580626 28 C 4.872162 8.708574 10.569414 3.508802 7.915591 29 C 4.207666 7.471144 9.567385 3.511695 6.871262 30 C 5.065346 8.540662 10.536389 2.591367 7.943100 31 C 6.460390 9.668725 11.670233 1.162168 9.259457 32 H 3.327431 4.964962 6.078413 10.930334 2.143536 33 H 2.933245 2.723848 4.167107 9.396791 2.156988 34 H 4.027893 3.299636 3.917584 11.056600 2.192821 35 H 2.780319 5.274875 7.146451 9.288877 2.819908 36 H 4.054359 5.497427 6.953283 11.040920 2.762343 37 H 3.255336 6.380586 7.964588 10.132138 3.498196 38 H 3.765673 1.930765 4.058496 9.666364 1.931964 39 H 5.256047 3.571033 4.960653 11.487496 2.702495 40 H 7.574481 6.041674 5.717777 15.035863 4.728089 41 H 7.565547 5.319019 5.839005 13.959548 4.710706 42 H 6.380450 3.225884 2.149958 12.836747 3.995461 43 H 3.356149 7.313538 8.666726 7.746664 5.822783 44 H 7.088922 2.102278 2.147719 11.841822 4.951011 45 H 4.102513 8.277208 9.913712 5.632716 7.117897 46 H 2.438704 5.715693 7.875869 5.656007 4.791435 47 H 5.840027 9.661642 11.448214 3.487801 8.898007 48 H 4.837743 7.602638 9.758268 3.493153 7.195278 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522310 2.527556 0.000000 14 C 1.529497 3.898468 3.074132 0.000000 15 C 1.504035 2.895961 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839254 4.483235 17 C 3.559973 3.641990 1.396117 3.617958 4.908803 18 C 3.670325 4.422043 5.896726 4.272907 2.218035 19 C 4.437994 4.399612 2.449868 4.856646 5.819668 20 C 4.734102 4.806555 2.440365 4.676211 6.160448 21 C 4.890741 2.532265 3.596656 6.104876 5.421443 22 C 3.911260 4.560579 6.181610 4.754337 2.436683 23 C 5.066587 5.087673 2.796963 5.185883 6.520402 24 C 4.932974 5.536295 7.029428 5.321538 3.579921 25 C 5.633359 3.472238 4.210599 6.555710 6.139631 26 C 6.163796 6.680064 8.326392 6.593966 4.726975 27 C 5.207236 5.773460 7.034713 5.363769 4.112838 28 C 7.352837 7.802211 9.426204 7.666529 5.972774 29 C 6.568497 7.038854 8.302587 6.633435 5.497893 30 C 7.532609 7.964464 9.421630 7.689367 6.300909 31 C 8.906689 9.284949 10.719484 8.994734 7.711610 32 H 1.094934 2.821456 2.624949 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138171 2.571655 34 H 2.758717 1.090160 2.832787 4.230011 3.102874 35 H 2.161141 4.167661 3.546124 1.090867 2.735198 36 H 2.170873 4.236716 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718687 38 H 3.217230 2.403591 2.737855 3.769074 3.739955 39 H 3.742952 3.874243 2.127765 3.615122 4.931723 40 H 5.151446 5.082649 3.426008 5.639114 6.461142 41 H 5.616616 5.716585 3.426120 5.377874 7.018629 42 H 5.077136 2.872911 3.899646 6.379140 5.602050 43 H 4.946339 5.438187 7.182978 5.796189 3.496994 44 H 6.482404 4.455074 5.010491 7.271748 6.979127 45 H 6.352351 6.865273 8.598271 6.900671 4.858527 46 H 4.548557 5.164736 6.182661 4.602089 3.699439 47 H 8.294705 8.709947 10.413193 8.642026 6.871815 48 H 7.030916 7.466374 8.549202 6.963466 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630000 6.807180 0.000000 19 C 1.384363 2.782145 7.988787 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714436 4.289741 6.801731 4.473759 4.969038 22 C 6.646060 7.284092 1.372708 7.997419 8.548294 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901085 7.784277 1.469617 9.252401 9.152960 25 C 4.857981 4.332350 7.233960 5.526194 5.056879 26 C 9.115664 9.143700 2.510216 10.480813 10.508669 27 C 8.093062 7.557330 2.478433 9.395452 8.929855 28 C 10.307745 10.134309 3.778591 11.665630 11.512533 29 C 9.412020 8.723534 3.757901 10.697278 10.085678 30 C 10.446911 9.952364 4.270877 11.770310 11.326915 31 C 11.791056 11.168580 5.700055 13.099978 12.533399 32 H 2.737661 3.837113 4.307424 3.962271 4.801893 33 H 4.133946 4.488784 3.596634 5.466075 5.744832 34 H 2.891815 4.132059 4.747541 4.171615 5.127125 35 H 4.570477 3.837353 4.077921 5.591398 4.993598 36 H 3.384775 2.985133 5.339001 4.164544 3.833086 37 H 4.554602 4.616775 4.296730 5.514038 5.563910 38 H 4.020757 2.915577 4.908675 5.078329 4.234400 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640537 1.083350 3.409542 41 H 3.840761 2.165719 8.911892 3.398744 1.084071 42 H 3.636455 4.776072 7.073087 4.322429 5.333938 43 H 7.563842 8.323452 2.218187 8.904277 9.574159 44 H 5.746590 4.884026 7.942153 6.309441 5.514159 45 H 9.242905 9.538830 2.743590 10.610025 10.877456 46 H 7.324389 6.592442 2.662020 8.582373 7.954143 47 H 11.242281 11.166726 4.655877 12.608750 12.543522 48 H 9.749146 8.803115 4.626057 10.979843 10.132391 21 22 23 24 25 21 C 0.000000 22 C 6.856608 0.000000 23 C 5.027921 8.836932 0.000000 24 C 7.787380 2.539047 9.789187 0.000000 25 C 2.085868 7.650958 5.590523 7.917866 0.000000 26 C 8.848076 3.031419 11.092073 1.401956 9.051514 27 C 7.923601 3.772246 9.741359 1.401714 7.696981 28 C 9.877300 4.413749 12.193212 2.423510 9.866002 29 C 9.055619 4.954799 10.973653 2.423491 8.635091 30 C 9.976498 5.219105 12.145577 2.801503 9.681227 31 C 11.199264 6.624801 13.414719 4.230702 10.752610 32 H 4.928906 4.214641 4.827460 5.685283 6.023754 33 H 3.209966 3.808730 6.128322 4.610656 3.867729 34 H 2.647307 4.569323 5.117015 6.005595 4.132810 35 H 6.379167 4.855173 5.742104 4.875791 6.502390 36 H 6.126889 5.779574 4.328577 6.383521 6.555511 37 H 6.988798 4.638184 5.938282 5.353305 7.576504 38 H 3.680184 5.649360 5.132900 5.589717 3.148863 39 H 4.686700 7.264709 3.374555 7.403913 4.290618 40 H 4.977138 8.498060 2.161357 9.968084 6.266654 41 H 5.762192 9.422131 2.143135 9.827705 5.533410 42 H 1.081279 6.921028 5.115365 8.175721 3.145668 43 H 7.592571 1.080552 9.807615 2.948251 8.455350 44 H 3.131122 8.473472 6.180159 8.484997 1.081269 45 H 9.019515 2.736430 11.338945 2.163181 9.450058 46 H 7.300061 4.031004 8.831036 2.144392 6.966493 47 H 10.741923 5.077025 13.186273 3.407542 10.790454 48 H 9.367776 5.896310 11.124337 3.407547 8.717563 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807105 6.131721 8.072743 7.510003 8.386004 33 H 5.703805 4.896836 6.796887 6.133167 6.987118 34 H 7.040952 6.451377 8.255418 7.757291 8.577420 35 H 6.207858 4.664898 7.145789 5.849093 6.997477 36 H 7.674463 6.347005 8.729954 7.584154 8.696140 37 H 6.505779 5.547763 7.602117 6.796678 7.734581 38 H 6.919726 5.225753 7.767016 6.298209 7.501574 39 H 8.792644 6.997609 9.675239 8.071273 9.359615 40 H 11.137683 10.219851 12.371578 11.549121 12.566160 41 H 11.208173 9.474964 12.139393 10.552941 11.846585 42 H 9.168331 8.474607 10.278994 9.663503 10.509735 43 H 2.925931 4.318183 4.261150 5.319274 5.301286 44 H 9.617366 8.113457 10.319540 8.928726 10.008023 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302501 3.269918 0.000000 34 H 9.937606 2.607887 1.781051 0.000000 35 H 8.238947 3.058901 4.231624 4.727256 0.000000 36 H 9.973953 2.502295 4.707786 4.531773 1.776984 37 H 9.043434 2.480500 4.849412 4.872996 1.774874 38 H 8.666308 4.031617 2.575999 3.457049 3.462729 39 H 10.507102 4.290946 4.522607 4.588531 3.514740 40 H 13.922603 4.492900 6.144048 4.650467 6.467539 41 H 12.990135 5.778977 6.599614 6.129388 5.550862 42 H 11.779428 4.885488 3.598454 2.547989 6.810838 43 H 6.636511 5.149126 4.649639 5.350335 5.912326 44 H 10.981474 6.956384 4.760065 5.184858 7.099873 45 H 4.581505 6.841120 5.911970 7.062810 6.674332 46 H 4.600254 5.557911 4.405708 5.942687 3.805789 47 H 2.671529 8.953387 7.688207 9.097349 8.165968 48 H 2.673887 8.037978 6.623047 8.282061 6.066578 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969677 4.804739 0.000000 39 H 3.118177 4.670088 2.432359 0.000000 40 H 4.977641 6.169028 6.054524 4.949560 0.000000 41 H 4.493123 6.262732 4.787557 2.503785 4.296846 42 H 6.390150 7.160935 4.508422 5.347942 4.604142 43 H 6.817052 5.601261 6.642724 8.325664 9.336503 44 H 7.238828 8.323604 3.674287 4.678565 7.084059 45 H 7.987605 6.718174 7.449222 9.299774 11.177809 46 H 5.511989 4.933237 4.312656 5.976712 9.459298 47 H 9.717389 8.516769 8.798556 10.733986 13.276856 48 H 7.828213 7.209815 6.383654 8.044733 11.889720 41 42 43 44 45 41 H 0.000000 42 H 6.216120 0.000000 43 H 10.467253 7.585153 0.000000 44 H 5.802069 4.162224 9.279734 0.000000 45 H 11.648123 9.216749 2.267007 10.098618 0.000000 46 H 8.453413 7.915339 4.784090 7.358526 4.293678 47 H 13.191753 11.096595 4.714173 11.250840 2.456485 48 H 10.495475 10.065941 6.340639 8.890911 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757728 0.0628114 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1739077917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3535. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2800 2616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3535. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1448 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000235 -0.000000916 -0.000000607 2 9 0.000000091 -0.000000899 -0.000000280 3 9 0.000000012 0.000000117 -0.000000294 4 8 -0.000000049 0.000000480 0.000000215 5 7 -0.000000015 -0.000000285 0.000000730 6 7 -0.000000044 -0.000000090 -0.000000419 7 7 -0.000000291 -0.000000007 0.000001309 8 7 -0.000000370 -0.000000415 0.000001557 9 7 -0.000000057 0.000001142 0.000000247 10 6 -0.000000076 0.000000005 -0.000000048 11 6 0.000000143 -0.000000241 -0.000000593 12 6 -0.000000046 -0.000000478 0.000000417 13 6 0.000000032 -0.000000023 0.000000049 14 6 0.000000089 0.000000389 -0.000000832 15 6 -0.000000009 -0.000000257 -0.000000547 16 6 0.000000153 -0.000000352 -0.000000383 17 6 -0.000000000 0.000000459 0.000000008 18 6 0.000000274 -0.000000209 -0.000000216 19 6 -0.000000028 -0.000000408 -0.000000356 20 6 0.000000039 0.000000535 -0.000000117 21 6 -0.000000100 -0.000000791 0.000001058 22 6 0.000000005 -0.000000785 -0.000000560 23 6 0.000000038 0.000000057 -0.000000049 24 6 0.000000011 0.000000016 -0.000000277 25 6 -0.000000034 -0.000000077 0.000001374 26 6 0.000000023 -0.000000149 -0.000000278 27 6 0.000000040 0.000000505 -0.000000034 28 6 0.000000059 0.000000143 -0.000000313 29 6 0.000000037 0.000000840 0.000000079 30 6 0.000000007 0.000000606 0.000000045 31 6 -0.000000217 0.000000843 0.000000257 32 1 0.000000137 -0.000000503 -0.000000713 33 1 -0.000000076 -0.000000472 0.000000417 34 1 0.000000025 -0.000000811 0.000000226 35 1 0.000000096 0.000000620 -0.000000782 36 1 0.000000132 0.000000406 -0.000000966 37 1 0.000000206 0.000000198 -0.000001305 38 1 -0.000000102 0.000000401 0.000000479 39 1 -0.000000077 0.000000803 0.000000077 40 1 0.000000112 -0.000000718 -0.000000398 41 1 -0.000000035 0.000000881 -0.000000001 42 1 -0.000000101 -0.000001102 0.000000967 43 1 0.000000107 -0.000001056 -0.000000543 44 1 -0.000000322 0.000000305 0.000001805 45 1 0.000000091 -0.000000558 -0.000000404 46 1 -0.000000046 0.000000723 -0.000000055 47 1 -0.000000009 -0.000000077 -0.000000171 48 1 -0.000000092 0.000001203 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001805 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000037 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= 4.55D-12 DEPred=-3.98D-12 R=-1.14D+00 Trust test=-1.14D+00 RLast= 5.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-2.01196444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 0.00000 0.00000 0.00000 0.00000 1.94473 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 -0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18966 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 -0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 -0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92267 0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 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2.10118 A77 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 -0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 -0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D2 3.12694 -0.00000 0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D4 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D5 -2.79238 -0.00000 0.00000 -0.00000 -0.00000 -2.79238 D6 -0.71241 -0.00000 0.00000 -0.00000 -0.00000 -0.71241 D7 1.41114 0.00000 0.00000 -0.00000 -0.00000 1.41114 D8 3.10118 -0.00000 0.00000 -0.00001 -0.00001 3.10117 D9 0.00207 0.00000 0.00000 0.00000 0.00000 0.00208 D10 -0.99656 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-7.866270D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726678 2.571947 2 9 0 -3.562993 -1.071741 1.753722 3 9 0 -7.004173 -1.083849 -1.411537 4 8 0 -0.860873 0.258458 -1.269386 5 7 0 -2.103471 2.031835 0.710607 6 7 0 1.541902 -1.033022 0.241347 7 7 0 -1.798984 2.729515 -0.403053 8 7 0 -3.482942 3.731100 0.711432 9 7 0 8.620928 0.986146 -1.665623 10 6 0 -1.547675 -0.221114 -0.144925 11 6 0 -0.889162 -1.576749 0.259139 12 6 0 -1.407294 0.798726 1.007999 13 6 0 -3.027263 -0.455951 -0.471874 14 6 0 -0.801471 -2.524448 -0.938165 15 6 0 0.471846 -1.400741 0.874606 16 6 0 -3.961824 -0.867189 0.477983 17 6 0 -3.505975 -0.269867 -1.770084 18 6 0 2.641019 -0.979562 1.066900 19 6 0 -5.299321 -1.084684 0.194683 20 6 0 -4.839746 -0.476106 -2.105851 21 6 0 -3.110462 2.639857 1.357029 22 6 0 2.392182 -1.322837 2.372492 23 6 0 -5.716744 -0.880310 -1.111884 24 6 0 3.933584 -0.568408 0.501214 25 6 0 -2.655893 3.736684 -0.357959 26 6 0 5.117460 -0.612704 1.250852 27 6 0 3.990439 -0.117264 -0.824697 28 6 0 6.322816 -0.213595 0.698906 29 6 0 5.191560 0.283460 -1.386940 30 6 0 6.367437 0.238900 -0.627075 31 6 0 7.610000 0.650959 -1.200534 32 1 0 -1.538703 -2.019635 1.021261 33 1 0 -0.345914 1.022487 1.144193 34 1 0 -1.815390 0.405586 1.939313 35 1 0 -0.137761 -2.106958 -1.696572 36 1 0 -1.789386 -2.680566 -1.379114 37 1 0 -0.406940 -3.493528 -0.621798 38 1 0 -1.036875 1.216828 -1.329784 39 1 0 -2.794826 0.038130 -2.528387 40 1 0 -5.988626 -1.401981 0.967877 41 1 0 -5.200492 -0.328855 -3.117478 42 1 0 -3.527741 2.261401 2.279965 43 1 0 3.074640 -1.355094 3.209632 44 1 0 -2.674856 4.499377 -1.124173 45 1 0 5.104029 -0.969933 2.275527 46 1 0 3.073677 -0.085987 -1.403056 47 1 0 7.234566 -0.252404 1.285437 48 1 0 5.227050 0.633128 -2.413341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429025 0.000000 3 F 8.732543 4.675546 0.000000 4 O 4.610875 4.267325 6.289843 0.000000 5 N 5.067317 3.584756 6.182868 2.934159 0.000000 6 N 2.560374 5.324352 8.704597 3.118263 4.785635 7 N 5.929245 4.713063 6.530910 2.781494 1.348967 8 N 7.147316 4.915288 6.331651 4.781017 2.188708 9 N 9.349954 12.820872 15.763668 9.517935 11.034159 10 C 3.857807 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358260 2.388550 3.834090 12 C 3.665448 2.949880 6.381481 2.403528 1.446949 13 C 5.007362 2.370545 4.134372 2.416537 2.905294 14 C 3.915890 4.120997 6.385368 2.803177 5.017307 15 C 1.749067 4.142585 7.824176 3.020891 4.294384 16 C 5.218508 1.352190 3.587912 3.733132 3.451366 17 C 6.245469 3.614341 3.609503 2.743427 3.663152 18 C 2.536987 6.242595 9.959079 4.387958 5.630776 19 C 6.522258 2.333582 2.342320 4.862854 4.493588 20 C 7.387961 4.108671 2.352906 4.131669 4.659335 21 C 5.947316 3.760068 6.057387 4.198781 1.342230 22 C 1.712244 5.992499 10.132496 5.132849 5.850349 23 C 7.481952 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617138 11.115702 5.177408 6.576560 25 C 7.068691 5.329444 6.576862 4.018811 2.086508 26 C 4.705983 8.707116 12.419512 6.546067 7.708910 27 C 4.969022 8.038258 11.052608 4.886117 6.641650 28 C 6.079708 9.978891 13.521092 7.463404 8.720344 29 C 6.287104 9.399071 12.272165 6.053626 7.789351 30 C 6.764804 10.295601 13.459754 7.256818 8.761295 31 C 8.190138 11.684652 14.718293 8.480241 9.995539 32 H 2.772009 2.352181 6.055210 3.300943 4.102423 33 H 3.282700 3.886761 7.436452 2.583463 2.072628 34 H 3.387923 2.295877 6.353745 3.350894 2.058493 35 H 4.374443 4.970756 6.948065 2.510094 5.175725 36 H 4.787463 3.943179 5.453857 3.084159 5.164523 37 H 3.825936 4.633446 7.067795 3.834427 5.931539 38 H 5.200565 4.596394 6.395971 0.976267 2.442348 39 H 6.451716 4.489805 4.497198 2.318146 3.865736 40 H 6.925036 2.571051 2.606560 5.835774 5.191504 41 H 8.343607 5.192482 2.594902 4.753175 5.460644 42 H 5.848563 3.374612 6.074822 4.870509 2.131696 43 H 2.448292 6.801333 11.091043 6.176845 6.673024 44 H 8.005495 6.333121 7.070925 4.614868 3.127565 45 H 4.438825 8.683312 12.657645 7.046660 7.962891 46 H 4.892590 7.415008 10.127135 3.951859 5.979599 47 H 6.782687 10.838721 14.515738 8.504365 9.630530 48 H 7.110080 9.876024 12.391708 6.205789 8.090239 6 7 8 9 10 6 N 0.000000 7 N 5.072816 0.000000 8 N 6.940237 2.254099 0.000000 9 N 7.604353 10.639924 12.636804 0.000000 10 C 3.217746 2.972541 4.483146 10.352318 0.000000 11 C 2.491190 4.450864 5.924991 10.035684 1.560337 12 C 3.555392 2.423311 3.604869 10.380203 1.545644 13 C 4.660361 3.414762 4.374843 11.797671 1.533370 14 C 3.017779 5.374524 7.003095 10.081422 2.547822 15 C 1.296631 4.883452 6.480954 8.863269 2.551358 16 C 5.511306 4.288401 4.629048 12.897889 2.575567 17 C 5.487196 3.711993 4.708099 12.192221 2.545281 18 C 1.375665 5.969225 7.734313 6.862216 4.425937 19 C 6.841577 5.211312 5.172818 14.195859 3.864704 20 C 6.822384 4.735162 5.242002 13.547019 3.840310 21 C 6.031524 2.196793 1.321494 12.226884 3.589335 22 C 2.312736 6.456863 7.925811 7.773998 4.803505 23 C 7.385289 5.374210 5.438700 14.469248 4.330206 24 C 2.450213 6.675053 8.575244 5.392867 5.530128 25 C 6.382064 1.323146 1.351902 11.680844 4.115543 26 C 3.739035 7.857673 9.650208 4.830780 6.820965 27 C 2.823189 6.465242 8.545233 4.833850 5.580643 28 C 4.872162 8.708607 10.569468 3.508802 7.915601 29 C 4.207666 7.471206 9.567464 3.511694 6.871280 30 C 5.065346 8.540713 10.536461 2.591367 7.943115 31 C 6.460389 9.668782 11.670315 1.162168 9.259473 32 H 3.327430 4.964962 6.078406 10.930332 2.143536 33 H 2.933274 2.723845 4.167111 9.396842 2.156988 34 H 4.027914 3.299636 3.917584 11.056643 2.192823 35 H 2.780312 5.274877 7.146442 9.288858 2.819906 36 H 4.054352 5.497432 6.953271 11.040901 2.762345 37 H 3.255317 6.380588 7.964581 10.132100 3.498197 38 H 3.765684 1.930767 4.058494 9.666393 1.931964 39 H 5.256044 3.571036 4.960641 11.487495 2.702495 40 H 7.574485 6.041673 5.717757 15.035875 4.728089 41 H 7.565542 5.319022 5.838987 13.959540 4.710706 42 H 6.380476 3.225883 2.149958 12.836826 3.995452 43 H 3.356148 7.313531 8.666733 7.746666 5.822780 44 H 7.088944 2.102278 2.147719 11.841904 4.951010 45 H 4.102514 8.277216 9.913736 5.632716 7.117899 46 H 2.438703 5.715757 7.875941 5.656006 4.791455 47 H 5.840027 9.661669 11.448264 3.487802 8.898015 48 H 4.837742 7.602713 9.758360 3.493152 7.195300 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074127 0.000000 15 C 1.504035 2.895966 3.866445 2.483986 0.000000 16 C 3.161111 3.095451 1.394543 3.839247 4.483238 17 C 3.559971 3.641991 1.396117 3.617951 4.908800 18 C 3.670325 4.422060 5.896729 4.272902 2.218035 19 C 4.437994 4.399613 2.449868 4.856637 5.819670 20 C 4.734100 4.806556 2.440365 4.676202 6.160445 21 C 4.890736 2.532265 3.596643 6.104867 5.421448 22 C 3.911260 4.560580 6.181609 4.754339 2.436683 23 C 5.066585 5.087674 2.796963 5.185874 6.520402 24 C 4.932974 5.536322 7.029434 5.321527 3.579921 25 C 5.633357 3.472238 4.210591 6.555707 6.139634 26 C 6.163796 6.680085 8.326396 6.593959 4.726975 27 C 5.207235 5.773502 7.034723 5.363749 4.112838 28 C 7.352837 7.802239 9.426210 7.666518 5.972775 29 C 6.568495 7.038899 8.302597 6.633412 5.497893 30 C 7.532608 7.964503 9.421639 7.689350 6.300909 31 C 8.906688 9.284990 10.719494 8.994714 7.711610 32 H 1.094934 2.821455 2.624952 2.153531 2.108754 33 H 2.799011 1.093227 3.462237 4.138175 2.571661 34 H 2.758719 1.090160 2.832790 4.230013 3.102880 35 H 2.161141 4.167663 3.546115 1.090867 2.735200 36 H 2.170873 4.236717 2.702653 1.093063 3.439531 37 H 2.163939 4.698978 4.014405 1.093096 2.718685 38 H 3.217230 2.403591 2.737854 3.769076 3.739953 39 H 3.742951 3.874245 2.127766 3.615118 4.931719 40 H 5.151445 5.082650 3.426008 5.639106 6.461145 41 H 5.616614 5.716585 3.426120 5.377864 7.018625 42 H 5.077128 2.872910 3.899628 6.379127 5.602055 43 H 4.946339 5.438186 7.182977 5.796192 3.496994 44 H 6.482404 4.455074 5.010485 7.271746 6.979129 45 H 6.352353 6.865283 8.598273 6.900671 4.858528 46 H 4.548555 5.164785 6.182672 4.602063 3.699439 47 H 8.294705 8.709970 10.413198 8.642018 6.871815 48 H 7.030914 7.466425 8.549214 6.963440 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630007 6.807179 0.000000 19 C 1.384363 2.782145 7.988793 0.000000 20 C 2.756790 1.390762 8.141355 2.423641 0.000000 21 C 3.714419 4.289728 6.801757 4.473742 4.969022 22 C 6.646065 7.284088 1.372708 7.997424 8.548292 23 C 2.368036 2.386078 8.637659 1.386769 1.385813 24 C 7.901094 7.784277 1.469617 9.252408 9.152957 25 C 4.857973 4.332342 7.233981 5.526185 5.056870 26 C 9.115673 9.143699 2.510216 10.480820 10.508666 27 C 8.093074 7.557332 2.478433 9.395461 8.929854 28 C 10.307755 10.134308 3.778591 11.665638 11.512530 29 C 9.412033 8.723536 3.757901 10.697287 10.085676 30 C 10.446924 9.952365 4.270877 11.770319 11.326913 31 C 11.791069 11.168581 5.700055 13.099988 12.533398 32 H 2.737664 3.837115 4.307425 3.962274 4.801895 33 H 4.133947 4.488783 3.596657 5.466076 5.744832 34 H 2.891819 4.132062 4.747560 4.171620 5.127129 35 H 4.570468 3.837339 4.077918 5.591386 4.993581 36 H 3.384765 2.985130 5.338997 4.164531 3.833078 37 H 4.554600 4.616770 4.296717 5.514034 5.563904 38 H 4.020756 2.915576 4.908679 5.078328 4.234399 39 H 3.349589 1.084259 6.596226 3.866306 2.150505 40 H 2.152655 3.865446 8.640545 1.083350 3.409542 41 H 3.840761 2.165719 8.911887 3.398744 1.084071 42 H 3.636432 4.776054 7.073116 4.322405 5.333918 43 H 7.563847 8.323448 2.218187 8.904284 9.574157 44 H 5.746583 4.884020 7.942172 6.309432 5.514151 45 H 9.242912 9.538827 2.743591 10.610032 10.877454 46 H 7.324402 6.592445 2.662020 8.582381 7.954142 47 H 11.242290 11.166724 4.655877 12.608757 12.543519 48 H 9.749160 8.803119 4.626057 10.979853 10.132390 21 22 23 24 25 21 C 0.000000 22 C 6.856617 0.000000 23 C 5.027904 8.836934 0.000000 24 C 7.787423 2.539048 9.789188 0.000000 25 C 2.085868 7.650959 5.590514 7.917904 0.000000 26 C 8.848114 3.031419 11.092075 1.401956 9.051545 27 C 7.923663 3.772246 9.741361 1.401714 7.697044 28 C 9.877350 4.413750 12.193214 2.423510 9.866046 29 C 9.055691 4.954799 10.973656 2.423491 8.635164 30 C 9.976563 5.219106 12.145580 2.801503 9.681290 31 C 11.199337 6.624802 13.414722 4.230702 10.752683 32 H 4.928898 4.214642 4.827463 5.685282 6.023750 33 H 3.209971 3.808731 6.128323 4.610691 3.867729 34 H 2.647307 4.569328 5.117020 6.005622 4.132810 35 H 6.379160 4.855177 5.742088 4.875782 6.502385 36 H 6.126877 5.779575 4.328565 6.383513 6.555508 37 H 6.988791 4.638185 5.938276 5.353283 7.576501 38 H 3.680182 5.649352 5.132899 5.589731 3.148862 39 H 4.686690 7.264702 3.374555 7.403909 4.290613 40 H 4.977121 8.498068 2.161358 9.968093 6.266644 41 H 5.762178 9.422127 2.143135 9.827699 5.533402 42 H 1.081279 6.921041 5.115342 8.175766 3.145668 43 H 7.592579 1.080552 9.807617 2.948252 8.455348 44 H 3.131122 8.473471 6.180151 8.485034 1.081269 45 H 9.019539 2.736431 11.338947 2.163181 9.450073 46 H 7.300127 4.031004 8.831038 2.144392 6.966563 47 H 10.741969 5.077026 13.186275 3.407542 10.790493 48 H 9.367857 5.896310 11.124339 3.407547 8.717651 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807104 6.131719 8.072742 7.510001 8.386002 33 H 5.703830 4.896888 6.796921 6.133222 6.987165 34 H 7.040973 6.451416 8.255446 7.757334 8.577458 35 H 6.207854 4.664877 7.145781 5.849071 6.997462 36 H 7.674457 6.346989 8.729945 7.584136 8.696125 37 H 6.505764 5.547726 7.602094 6.796638 7.734547 38 H 6.919734 5.225782 7.767029 6.298241 7.501598 39 H 8.792639 6.997608 9.675235 8.071273 9.359613 40 H 11.137692 10.219861 12.371589 11.549131 12.566171 41 H 11.208167 9.474958 12.139386 10.552935 11.846579 42 H 9.168373 8.474668 10.279048 9.663574 10.509802 43 H 2.925932 4.318184 4.261152 5.319275 5.301287 44 H 9.617396 8.113521 10.319584 8.928802 10.008088 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302550 3.269918 0.000000 34 H 9.937647 2.607886 1.781051 0.000000 35 H 8.238930 3.058901 4.231630 4.727258 0.000000 36 H 9.973936 2.502293 4.707790 4.531772 1.776983 37 H 9.043397 2.480502 4.849416 4.872998 1.774873 38 H 8.666335 4.031618 2.575997 3.457050 3.462729 39 H 10.507100 4.290948 4.522606 4.588535 3.514727 40 H 13.922615 4.492902 6.144049 4.650471 6.467527 41 H 12.990128 5.778979 6.599613 6.129392 5.550844 42 H 11.779502 4.885477 3.598460 2.547987 6.810827 43 H 6.636513 5.149127 4.649636 5.350337 5.912331 44 H 10.981549 6.956382 4.760065 5.184858 7.099869 45 H 4.581505 6.841121 5.911982 7.062822 6.674336 46 H 4.600254 5.557909 4.405768 5.942731 3.805760 47 H 2.671529 8.953387 7.688235 9.097374 8.165963 48 H 2.673887 8.037975 6.623109 8.282109 6.066550 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969683 4.804740 0.000000 39 H 3.118179 4.670084 2.432359 0.000000 40 H 4.977626 6.169024 6.054523 4.949560 0.000000 41 H 4.493116 6.262724 4.787556 2.503785 4.296846 42 H 6.390131 7.160924 4.508419 5.347929 4.604117 43 H 6.817053 5.601264 6.642714 8.325657 9.336512 44 H 7.238827 8.323602 3.674287 4.678561 7.084050 45 H 7.987605 6.718170 7.449221 9.299768 11.177818 46 H 5.511968 4.933193 4.312694 5.976713 9.459307 47 H 9.717382 8.516751 8.798566 10.733981 13.276866 48 H 7.828190 7.209768 6.383694 8.044734 11.889731 41 42 43 44 45 41 H 0.000000 42 H 6.216101 0.000000 43 H 10.467249 7.585167 0.000000 44 H 5.802062 4.162224 9.279731 0.000000 45 H 11.648117 9.216778 2.267007 10.098632 0.000000 46 H 8.453407 7.915402 4.784091 7.358598 4.293678 47 H 13.191746 11.096646 4.714174 11.250879 2.456484 48 H 10.495468 10.066020 6.340641 8.891004 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757735 0.0628111 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1734447575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3402 3219. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2730 1894. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000020 -0.000000959 -0.000000680 2 9 0.000000072 -0.000000862 -0.000000352 3 9 0.000000061 0.000000132 -0.000000227 4 8 -0.000000038 0.000000368 0.000000085 5 7 -0.000000187 -0.000000485 0.000000891 6 7 0.000000141 0.000000075 -0.000000321 7 7 -0.000000056 0.000000113 0.000000908 8 7 -0.000000025 -0.000000520 0.000001469 9 7 -0.000000102 0.000001138 0.000000296 10 6 0.000000126 -0.000000092 -0.000000014 11 6 0.000000044 -0.000000046 -0.000000490 12 6 -0.000000016 -0.000000464 0.000000323 13 6 -0.000000001 0.000000029 -0.000000235 14 6 0.000000167 0.000000209 -0.000000987 15 6 0.000000216 -0.000000384 -0.000000448 16 6 -0.000000056 -0.000000501 -0.000000010 17 6 -0.000000058 0.000000475 -0.000000061 18 6 -0.000000136 -0.000000288 -0.000000538 19 6 0.000000138 -0.000000367 -0.000000229 20 6 -0.000000078 0.000000491 -0.000000004 21 6 -0.000000200 -0.000000624 0.000001170 22 6 0.000000222 -0.000000772 -0.000000459 23 6 0.000000031 0.000000124 -0.000000387 24 6 0.000000058 0.000000048 -0.000000208 25 6 -0.000000434 -0.000000002 0.000001641 26 6 0.000000106 -0.000000211 -0.000000271 27 6 -0.000000054 0.000000600 -0.000000155 28 6 -0.000000032 0.000000067 -0.000000027 29 6 -0.000000080 0.000000811 0.000000085 30 6 -0.000000002 0.000000631 -0.000000029 31 6 -0.000000043 0.000000910 0.000000123 32 1 0.000000123 -0.000000458 -0.000000700 33 1 -0.000000026 -0.000000440 0.000000458 34 1 -0.000000033 -0.000000899 0.000000224 35 1 0.000000085 0.000000653 -0.000000742 36 1 0.000000123 0.000000429 -0.000000947 37 1 0.000000164 0.000000224 -0.000001268 38 1 -0.000000098 0.000000484 0.000000563 39 1 -0.000000018 0.000000787 0.000000125 40 1 0.000000073 -0.000000729 -0.000000393 41 1 -0.000000036 0.000000880 0.000000004 42 1 -0.000000114 -0.000001053 0.000000962 43 1 0.000000156 -0.000001032 -0.000000501 44 1 -0.000000253 0.000000224 0.000001795 45 1 0.000000079 -0.000000583 -0.000000417 46 1 0.000000005 0.000000698 -0.000000026 47 1 0.000000054 -0.000000067 -0.000000170 48 1 -0.000000088 0.000001234 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001795 RMS 0.000000511 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 0.000000039 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -1.14D-11 DEPred=-7.87D-12 R= 1.45D+00 Trust test= 1.45D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.58241190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390894D-03 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 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -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 0.000147 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.060544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740238 -1.726726 2.571935 2 9 0 -3.562985 -1.071731 1.753730 3 9 0 -7.004190 -1.083824 -1.411501 4 8 0 -0.860876 0.258426 -1.269408 5 7 0 -2.103441 2.031830 0.710583 6 7 0 1.541893 -1.033032 0.241345 7 7 0 -1.798957 2.729496 -0.403088 8 7 0 -3.482877 3.731123 0.711417 9 7 0 8.620904 0.986224 -1.665590 10 6 0 -1.547674 -0.221132 -0.144938 11 6 0 -0.889169 -1.576768 0.259133 12 6 0 -1.407276 0.798715 1.007978 13 6 0 -3.027266 -0.455959 -0.471874 14 6 0 -0.801484 -2.524475 -0.938165 15 6 0 0.471840 -1.400766 0.874600 16 6 0 -3.961824 -0.867182 0.477993 17 6 0 -3.505987 -0.269879 -1.770082 18 6 0 2.641011 -0.979580 1.066898 19 6 0 -5.299325 -1.084667 0.194705 20 6 0 -4.839763 -0.476106 -2.105836 21 6 0 -3.110408 2.639878 1.357016 22 6 0 2.392178 -1.322875 2.372485 23 6 0 -5.716757 -0.880296 -1.111860 24 6 0 3.933573 -0.568407 0.501218 25 6 0 -2.655846 3.736682 -0.357988 26 6 0 5.117451 -0.612713 1.250853 27 6 0 3.990423 -0.117235 -0.824683 28 6 0 6.322803 -0.213584 0.698915 29 6 0 5.191541 0.283508 -1.386920 30 6 0 6.367419 0.238939 -0.627057 31 6 0 7.609979 0.651019 -1.200508 32 1 0 -1.538712 -2.019646 1.021258 33 1 0 -0.345893 1.022465 1.144167 34 1 0 -1.815373 0.405584 1.939295 35 1 0 -0.137768 -2.106995 -1.696572 36 1 0 -1.789400 -2.680584 -1.379117 37 1 0 -0.406964 -3.493558 -0.621791 38 1 0 -1.036869 1.216798 -1.329810 39 1 0 -2.794840 0.038108 -2.528391 40 1 0 -5.988628 -1.401952 0.967906 41 1 0 -5.200515 -0.328858 -3.117462 42 1 0 -3.527680 2.261438 2.279963 43 1 0 3.074636 -1.355140 3.209624 44 1 0 -2.674807 4.499368 -1.124208 45 1 0 5.104022 -0.969965 2.275521 46 1 0 3.073660 -0.085951 -1.403041 47 1 0 7.234554 -0.252400 1.285443 48 1 0 5.227028 0.633198 -2.413314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429019 0.000000 3 F 8.732540 4.675545 0.000000 4 O 4.610890 4.267326 6.289843 0.000000 5 N 5.067335 3.584761 6.182870 2.934159 0.000000 6 N 2.560373 5.324340 8.704598 3.118259 4.785607 7 N 5.929266 4.713066 6.530908 2.781491 1.348967 8 N 7.147332 4.915307 6.331677 4.781023 2.188708 9 N 9.349953 12.820846 15.763668 9.517921 11.034087 10 C 3.857817 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358262 2.388551 3.834090 12 C 3.665465 2.949881 6.381479 2.403529 1.446949 13 C 5.007366 2.370545 4.134372 2.416537 2.905297 14 C 3.915880 4.121002 6.385381 2.803174 5.017308 15 C 1.749067 4.142578 7.824176 3.020897 4.294379 16 C 5.218505 1.352190 3.587912 3.733133 3.451370 17 C 6.245474 3.614341 3.609503 2.743426 3.663153 18 C 2.536987 6.242579 9.959078 4.387960 5.630753 19 C 6.522254 2.333582 2.342320 4.862854 4.493591 20 C 7.387964 4.108672 2.352906 4.131669 4.659336 21 C 5.947330 3.760086 6.057407 4.198787 1.342230 22 C 1.712244 5.992487 10.132493 5.132860 5.850347 23 C 7.481950 3.589845 1.337420 4.990099 4.985763 24 C 3.978311 7.617119 11.115701 5.177404 6.576520 25 C 7.068710 5.329454 6.576873 4.018814 2.086508 26 C 4.705983 8.707098 12.419511 6.546067 7.708876 27 C 4.969022 8.038237 11.052609 4.886104 6.641589 28 C 6.079707 9.978871 13.521091 7.463400 8.720299 29 C 6.287104 9.399047 12.272166 6.053610 7.789282 30 C 6.764803 10.295578 13.459754 7.256807 8.761233 31 C 8.190137 11.684628 14.718293 8.480228 9.995471 32 H 2.772006 2.352178 6.055207 3.300942 4.102426 33 H 3.282721 3.886760 7.436451 2.583467 2.072628 34 H 3.387939 2.295875 6.353738 3.350895 2.058493 35 H 4.374432 4.970762 6.948086 2.510094 5.175726 36 H 4.787455 3.943189 5.453873 3.084148 5.164524 37 H 3.825919 4.633445 7.067803 3.834426 5.931540 38 H 5.200583 4.596395 6.395972 0.976268 2.442347 39 H 6.451724 4.489805 4.497199 2.318145 3.865736 40 H 6.925029 2.571052 2.606559 5.835774 5.191508 41 H 8.343610 5.192482 2.594902 4.753175 5.460645 42 H 5.848575 3.374638 6.074851 4.870517 2.131697 43 H 2.448293 6.801321 11.091039 6.176859 6.673025 44 H 8.005514 6.333130 7.070935 4.614869 3.127565 45 H 4.438825 8.683297 12.657642 7.046665 7.962872 46 H 4.892590 7.414986 10.127136 3.951839 5.979530 47 H 6.782687 10.838701 14.515736 8.504364 9.630489 48 H 7.110080 9.875999 12.391710 6.205768 8.090159 6 7 8 9 10 6 N 0.000000 7 N 5.072790 0.000000 8 N 6.940206 2.254099 0.000000 9 N 7.604354 10.639851 12.636699 0.000000 10 C 3.217736 2.972540 4.483154 10.352298 0.000000 11 C 2.491190 4.450861 5.924997 10.035685 1.560337 12 C 3.555366 2.423311 3.604869 10.380151 1.545644 13 C 4.660356 3.414762 4.374862 11.797658 1.533371 14 C 3.017791 5.374521 7.003106 10.081446 2.547822 15 C 1.296632 4.883449 6.480949 8.863269 2.551359 16 C 5.511299 4.288402 4.629070 12.897873 2.575568 17 C 5.487198 3.711990 4.708119 12.192219 2.545282 18 C 1.375665 5.969206 7.734281 6.862215 4.425931 19 C 6.841573 5.211312 5.172843 14.195847 3.864705 20 C 6.822387 4.735159 5.242025 13.547021 3.840311 21 C 6.031493 2.196794 1.321494 12.226791 3.589343 22 C 2.312736 6.456867 7.925801 7.773997 4.803508 23 C 7.385289 5.374208 5.438726 14.469245 4.330207 24 C 2.450213 6.675017 8.575190 5.392867 5.530116 25 C 6.382037 1.323146 1.351902 11.680751 4.115547 26 C 3.739035 7.857645 9.650158 4.830779 6.820957 27 C 2.823189 6.465180 8.545155 4.833850 5.580624 28 C 4.872162 8.708566 10.569401 3.508802 7.915589 29 C 4.207666 7.471135 9.567372 3.511695 6.871259 30 C 5.065346 8.540652 10.536375 2.591367 7.943097 31 C 6.460390 9.668714 11.670217 1.162168 9.259454 32 H 3.327432 4.964962 6.078415 10.930334 2.143536 33 H 2.933239 2.723848 4.167106 9.396782 2.156988 34 H 4.027889 3.299636 3.917584 11.056593 2.192821 35 H 2.780320 5.274874 7.146453 9.288880 2.819909 36 H 4.054360 5.497426 6.953286 11.040923 2.762342 37 H 3.255340 6.380586 7.964590 10.132146 3.498196 38 H 3.765671 1.930764 4.058497 9.666359 1.931964 39 H 5.256048 3.571032 4.960656 11.487496 2.702495 40 H 7.574480 6.041674 5.717782 15.035861 4.728090 41 H 7.565548 5.319018 5.839010 13.959549 4.710707 42 H 6.380445 3.225884 2.149958 12.836732 3.995463 43 H 3.356149 7.313540 8.666724 7.746663 5.822784 44 H 7.088918 2.102278 2.147719 11.841806 4.951012 45 H 4.102513 8.277203 9.913703 5.632716 7.117895 46 H 2.438704 5.715685 7.875860 5.656007 4.791432 47 H 5.840027 9.661634 11.448200 3.487801 8.898005 48 H 4.837742 7.602627 9.758254 3.493153 7.195275 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522310 2.527556 0.000000 14 C 1.529497 3.898468 3.074133 0.000000 15 C 1.504035 2.895961 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394543 3.839255 4.483234 17 C 3.559973 3.641990 1.396117 3.617959 4.908804 18 C 3.670325 4.422040 5.896725 4.272909 2.218035 19 C 4.437995 4.399612 2.449868 4.856647 5.819667 20 C 4.734103 4.806555 2.440365 4.676213 6.160448 21 C 4.890742 2.532265 3.596660 6.104878 5.421442 22 C 3.911260 4.560579 6.181610 4.754337 2.436683 23 C 5.066587 5.087673 2.796963 5.185885 6.520402 24 C 4.932975 5.536290 7.029427 5.321540 3.579921 25 C 5.633359 3.472238 4.210601 6.555711 6.139631 26 C 6.163797 6.680058 8.326390 6.593968 4.726975 27 C 5.207237 5.773454 7.034712 5.363772 4.112838 28 C 7.352837 7.802204 9.426202 7.666532 5.972774 29 C 6.568497 7.038847 8.302585 6.633438 5.497893 30 C 7.532609 7.964457 9.421628 7.689370 6.300909 31 C 8.906689 9.284941 10.719482 8.994737 7.711610 32 H 1.094934 2.821456 2.624949 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138170 2.571654 34 H 2.758717 1.090160 2.832787 4.230011 3.102873 35 H 2.161141 4.167661 3.546126 1.090867 2.735198 36 H 2.170873 4.236716 2.702658 1.093063 3.439532 37 H 2.163939 4.698976 4.014407 1.093096 2.718687 38 H 3.217230 2.403591 2.737855 3.769073 3.739955 39 H 3.742953 3.874243 2.127765 3.615123 4.931724 40 H 5.151446 5.082649 3.426008 5.639116 6.461142 41 H 5.616617 5.716584 3.426120 5.377876 7.018629 42 H 5.077137 2.872911 3.899650 6.379143 5.602049 43 H 4.946339 5.438187 7.182978 5.796189 3.496994 44 H 6.482405 4.455074 5.010492 7.271748 6.979127 45 H 6.352352 6.865268 8.598270 6.900672 4.858527 46 H 4.548557 5.164730 6.182660 4.602092 3.699439 47 H 8.294705 8.709940 10.413192 8.642029 6.871815 48 H 7.030916 7.466366 8.549200 6.963470 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629998 6.807181 0.000000 19 C 1.384363 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714440 4.289745 6.801725 4.473764 4.969042 22 C 6.646059 7.284093 1.372708 7.997418 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901083 7.784277 1.469617 9.252399 9.152960 25 C 4.857984 4.332352 7.233956 5.526197 5.056881 26 C 9.115662 9.143700 2.510216 10.480812 10.508669 27 C 8.093060 7.557330 2.478433 9.395451 8.929856 28 C 10.307742 10.134309 3.778591 11.665628 11.512533 29 C 9.412018 8.723534 3.757901 10.697276 10.085678 30 C 10.446909 9.952364 4.270877 11.770308 11.326915 31 C 11.791053 11.168579 5.700055 13.099976 12.533399 32 H 2.737660 3.837112 4.307424 3.962271 4.801892 33 H 4.133946 4.488784 3.596630 5.466075 5.744832 34 H 2.891814 4.132058 4.747538 4.171614 5.127124 35 H 4.570479 3.837356 4.077921 5.591401 4.993601 36 H 3.384777 2.985134 5.339002 4.164546 3.833088 37 H 4.554602 4.616776 4.296732 5.514038 5.563911 38 H 4.020758 2.915577 4.908674 5.078329 4.234400 39 H 3.349589 1.084259 6.596231 3.866306 2.150506 40 H 2.152655 3.865446 8.640536 1.083350 3.409542 41 H 3.840761 2.165719 8.911893 3.398744 1.084071 42 H 3.636460 4.776076 7.073081 4.322435 5.333943 43 H 7.563841 8.323453 2.218187 8.904276 9.574160 44 H 5.746592 4.884027 7.942149 6.309443 5.514161 45 H 9.242903 9.538830 2.743590 10.610024 10.877456 46 H 7.324387 6.592443 2.662020 8.582372 7.954144 47 H 11.242278 11.166725 4.655877 12.608747 12.543522 48 H 9.749143 8.803115 4.626057 10.979842 10.132392 21 22 23 24 25 21 C 0.000000 22 C 6.856606 0.000000 23 C 5.027925 8.836932 0.000000 24 C 7.787372 2.539047 9.789186 0.000000 25 C 2.085868 7.650957 5.590526 7.917858 0.000000 26 C 8.848067 3.031419 11.092072 1.401956 9.051505 27 C 7.923591 3.772246 9.741359 1.401714 7.696972 28 C 9.877288 4.413749 12.193212 2.423510 9.865991 29 C 9.055608 4.954799 10.973653 2.423491 8.635079 30 C 9.976486 5.219105 12.145577 2.801503 9.681215 31 C 11.199250 6.624801 13.414719 4.230701 10.752596 32 H 4.928908 4.214641 4.827460 5.685283 6.023754 33 H 3.209965 3.808729 6.128322 4.610649 3.867729 34 H 2.647307 4.569323 5.117014 6.005590 4.132810 35 H 6.379169 4.855172 5.742107 4.875792 6.502390 36 H 6.126892 5.779574 4.328579 6.383523 6.555512 37 H 6.988800 4.638184 5.938282 5.353309 7.576504 38 H 3.680185 5.649362 5.132900 5.589715 3.148863 39 H 4.686703 7.264710 3.374555 7.403914 4.290619 40 H 4.977143 8.498058 2.161357 9.968082 6.266657 41 H 5.762195 9.422132 2.143135 9.827706 5.533412 42 H 1.081279 6.921025 5.115371 8.175712 3.145668 43 H 7.592569 1.080552 9.807614 2.948251 8.455350 44 H 3.131122 8.473471 6.180161 8.484990 1.081269 45 H 9.019506 2.736430 11.338944 2.163181 9.450051 46 H 7.300052 4.031004 8.831036 2.144392 6.966484 47 H 10.741910 5.077025 13.186272 3.407542 10.790443 48 H 9.367763 5.896310 11.124337 3.407547 8.717550 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807105 6.131721 8.072743 7.510003 8.386004 33 H 5.703798 4.896828 6.796879 6.133159 6.987110 34 H 7.040947 6.451371 8.255412 7.757284 8.577414 35 H 6.207859 4.664900 7.145791 5.849096 6.997480 36 H 7.674465 6.347007 8.729956 7.584157 8.696143 37 H 6.505784 5.547768 7.602122 6.796684 7.734587 38 H 6.919724 5.225750 7.767012 6.298204 7.501570 39 H 8.792644 6.997610 9.675240 8.071274 9.359615 40 H 11.137681 10.219850 12.371576 11.549119 12.566158 41 H 11.208174 9.474965 12.139394 10.552943 11.846587 42 H 9.168321 8.474597 10.278982 9.663491 10.509722 43 H 2.925931 4.318184 4.261150 5.319274 5.301286 44 H 9.617358 8.113448 10.319529 8.928714 10.008010 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302492 3.269918 0.000000 34 H 9.937599 2.607887 1.781051 0.000000 35 H 8.238950 3.058901 4.231623 4.727256 0.000000 36 H 9.973956 2.502295 4.707785 4.531773 1.776984 37 H 9.043440 2.480500 4.849412 4.872996 1.774874 38 H 8.666303 4.031617 2.576000 3.457049 3.462729 39 H 10.507102 4.290945 4.522607 4.588531 3.514743 40 H 13.922601 4.492899 6.144047 4.650466 6.467541 41 H 12.990136 5.778976 6.599614 6.129387 5.550866 42 H 11.779414 4.885491 3.598452 2.547989 6.810841 43 H 6.636511 5.149126 4.649639 5.350335 5.912325 44 H 10.981459 6.956384 4.760065 5.184858 7.099873 45 H 4.581505 6.841120 5.911964 7.062806 6.674333 46 H 4.600254 5.557911 4.405700 5.942682 3.805791 47 H 2.671529 8.953388 7.688200 9.097343 8.165970 48 H 2.673887 8.037978 6.623039 8.282054 6.066581 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969675 4.804739 0.000000 39 H 3.118177 4.670089 2.432359 0.000000 40 H 4.977643 6.169029 6.054525 4.949560 0.000000 41 H 4.493125 6.262733 4.787557 2.503785 4.296846 42 H 6.390154 7.160937 4.508423 5.347945 4.604149 43 H 6.817051 5.601260 6.642726 8.325666 9.336501 44 H 7.238828 8.323605 3.674287 4.678566 7.084062 45 H 7.987607 6.718178 7.449221 9.299775 11.177806 46 H 5.511991 4.933242 4.312652 5.976713 9.459297 47 H 9.717392 8.516775 8.798552 10.733987 13.276853 48 H 7.828216 7.209822 6.383648 8.044733 11.889719 41 42 43 44 45 41 H 0.000000 42 H 6.216125 0.000000 43 H 10.467254 7.585150 0.000000 44 H 5.802071 4.162224 9.279735 0.000000 45 H 11.648123 9.216739 2.267006 10.098612 0.000000 46 H 8.453415 7.915330 4.784090 7.358517 4.293678 47 H 13.191754 11.096582 4.714172 11.250829 2.456485 48 H 10.495476 10.065929 6.340639 8.890897 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757726 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1739702237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2112. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3648 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2112. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2280 79. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000233 -0.000000961 -0.000000512 2 9 0.000000118 -0.000000910 -0.000000201 3 9 0.000000038 0.000000125 -0.000000290 4 8 -0.000000041 0.000000467 0.000000226 5 7 -0.000000047 -0.000000345 0.000000859 6 7 -0.000000015 -0.000000093 -0.000000391 7 7 -0.000000273 0.000000008 0.000001211 8 7 -0.000000372 -0.000000535 0.000001588 9 7 -0.000000086 0.000001124 0.000000253 10 6 -0.000000103 0.000000016 -0.000000045 11 6 0.000000141 -0.000000280 -0.000000642 12 6 -0.000000023 -0.000000537 0.000000416 13 6 0.000000069 -0.000000024 0.000000103 14 6 0.000000087 0.000000448 -0.000000831 15 6 0.000000015 -0.000000180 -0.000000628 16 6 0.000000134 -0.000000320 -0.000000524 17 6 -0.000000011 0.000000453 0.000000014 18 6 0.000000261 -0.000000213 -0.000000298 19 6 -0.000000069 -0.000000408 -0.000000397 20 6 0.000000065 0.000000540 -0.000000114 21 6 -0.000000167 -0.000000648 0.000001016 22 6 0.000000007 -0.000000749 -0.000000565 23 6 0.000000013 0.000000036 0.000000024 24 6 -0.000000010 0.000000017 -0.000000283 25 6 -0.000000027 -0.000000023 0.000001405 26 6 -0.000000054 -0.000000156 -0.000000287 27 6 0.000000017 0.000000466 0.000000052 28 6 0.000000080 0.000000126 -0.000000242 29 6 -0.000000064 0.000000846 0.000000024 30 6 -0.000000076 0.000000586 0.000000091 31 6 -0.000000002 0.000000913 0.000000171 32 1 0.000000120 -0.000000523 -0.000000692 33 1 -0.000000066 -0.000000476 0.000000406 34 1 0.000000032 -0.000000788 0.000000223 35 1 0.000000086 0.000000606 -0.000000773 36 1 0.000000129 0.000000402 -0.000000965 37 1 0.000000218 0.000000180 -0.000001301 38 1 -0.000000106 0.000000416 0.000000477 39 1 -0.000000073 0.000000805 0.000000065 40 1 0.000000123 -0.000000711 -0.000000403 41 1 -0.000000035 0.000000880 -0.000000010 42 1 -0.000000060 -0.000001110 0.000000932 43 1 0.000000100 -0.000001071 -0.000000538 44 1 -0.000000320 0.000000304 0.000001799 45 1 0.000000105 -0.000000568 -0.000000404 46 1 -0.000000038 0.000000727 -0.000000056 47 1 0.000000020 -0.000000080 -0.000000172 48 1 -0.000000071 0.000001216 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001799 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000038 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= 5.82D-11 DEPred=-1.06D-11 R=-5.49D+00 Trust test=-5.49D+00 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.16018022D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13561 D102 0.01473 -0.00000 0.00000 -0.00000 -0.00000 0.01473 D103 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 -0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 -0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 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 0.000028 0.000004 NO Predicted change in Energy=-7.685945D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740241 -1.726686 2.571945 2 9 0 -3.562992 -1.071737 1.753724 3 9 0 -7.004176 -1.083845 -1.411530 4 8 0 -0.860874 0.258453 -1.269390 5 7 0 -2.103466 2.031834 0.710603 6 7 0 1.541901 -1.033024 0.241347 7 7 0 -1.798980 2.729512 -0.403060 8 7 0 -3.482933 3.731102 0.711428 9 7 0 8.620925 0.986158 -1.665617 10 6 0 -1.547675 -0.221117 -0.144927 11 6 0 -0.889163 -1.576752 0.259138 12 6 0 -1.407291 0.798725 1.007995 13 6 0 -3.027263 -0.455952 -0.471874 14 6 0 -0.801473 -2.524452 -0.938165 15 6 0 0.471845 -1.400745 0.874605 16 6 0 -3.961824 -0.867186 0.477985 17 6 0 -3.505977 -0.269870 -1.770084 18 6 0 2.641018 -0.979565 1.066900 19 6 0 -5.299322 -1.084680 0.194688 20 6 0 -4.839749 -0.476107 -2.105848 21 6 0 -3.110454 2.639860 1.357026 22 6 0 2.392182 -1.322843 2.372491 23 6 0 -5.716746 -0.880308 -1.111879 24 6 0 3.933582 -0.568408 0.501215 25 6 0 -2.655887 3.736683 -0.357965 26 6 0 5.117459 -0.612708 1.250852 27 6 0 3.990436 -0.117257 -0.824693 28 6 0 6.322814 -0.213595 0.698907 29 6 0 5.191557 0.283470 -1.386936 30 6 0 6.367434 0.238906 -0.627072 31 6 0 7.609997 0.650968 -1.200529 32 1 0 -1.538704 -2.019637 1.021260 33 1 0 -0.345910 1.022484 1.144187 34 1 0 -1.815386 0.405586 1.939310 35 1 0 -0.137762 -2.106964 -1.696572 36 1 0 -1.789388 -2.680568 -1.379115 37 1 0 -0.406944 -3.493533 -0.621797 38 1 0 -1.036874 1.216823 -1.329789 39 1 0 -2.794828 0.038125 -2.528388 40 1 0 -5.988626 -1.401974 0.967883 41 1 0 -5.200496 -0.328857 -3.117475 42 1 0 -3.527732 2.261406 2.279964 43 1 0 3.074639 -1.355102 3.209631 44 1 0 -2.674851 4.499374 -1.124180 45 1 0 5.104028 -0.969943 2.275525 46 1 0 3.073674 -0.085977 -1.403052 47 1 0 7.234565 -0.252407 1.285437 48 1 0 5.227046 0.633144 -2.413335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429024 0.000000 3 F 8.732543 4.675546 0.000000 4 O 4.610878 4.267325 6.289843 0.000000 5 N 5.067320 3.584755 6.182868 2.934159 0.000000 6 N 2.560374 5.324350 8.704597 3.118263 4.785630 7 N 5.929249 4.713062 6.530908 2.781494 1.348967 8 N 7.147319 4.915288 6.331652 4.781018 2.188708 9 N 9.349954 12.820868 15.763668 9.517933 11.034148 10 C 3.857809 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358260 2.388550 3.834090 12 C 3.665451 2.949879 6.381480 2.403528 1.446949 13 C 5.007363 2.370545 4.134372 2.416537 2.905294 14 C 3.915888 4.120999 6.385370 2.803177 5.017307 15 C 1.749067 4.142584 7.824176 3.020892 4.294383 16 C 5.218507 1.352190 3.587912 3.733132 3.451365 17 C 6.245469 3.614341 3.609503 2.743427 3.663152 18 C 2.536987 6.242592 9.959079 4.387959 5.630773 19 C 6.522257 2.333582 2.342320 4.862854 4.493587 20 C 7.387962 4.108671 2.352906 4.131669 4.659335 21 C 5.947319 3.760068 6.057388 4.198782 1.342230 22 C 1.712244 5.992497 10.132496 5.132851 5.850349 23 C 7.481951 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617135 11.115702 5.177408 6.576554 25 C 7.068695 5.329444 6.576861 4.018812 2.086508 26 C 4.705983 8.707113 12.419512 6.546068 7.708906 27 C 4.969022 8.038254 11.052609 4.886115 6.641639 28 C 6.079707 9.978888 13.521092 7.463404 8.720338 29 C 6.287104 9.399066 12.272165 6.053623 7.789339 30 C 6.764803 10.295597 13.459755 7.256817 8.761285 31 C 8.190138 11.684648 14.718293 8.480240 9.995529 32 H 2.772009 2.352181 6.055209 3.300943 4.102424 33 H 3.282705 3.886761 7.436452 2.583464 2.072628 34 H 3.387925 2.295877 6.353744 3.350894 2.058493 35 H 4.374441 4.970758 6.948069 2.510094 5.175725 36 H 4.787461 3.943182 5.453860 3.084157 5.164523 37 H 3.825933 4.633447 7.067796 3.834427 5.931539 38 H 5.200569 4.596393 6.395971 0.976267 2.442348 39 H 6.451717 4.489805 4.497199 2.318146 3.865736 40 H 6.925034 2.571051 2.606560 5.835774 5.191503 41 H 8.343607 5.192482 2.594902 4.753175 5.460644 42 H 5.848565 3.374613 6.074825 4.870510 2.131696 43 H 2.448292 6.801331 11.091042 6.176848 6.673025 44 H 8.005499 6.333120 7.070923 4.614869 3.127565 45 H 4.438825 8.683310 12.657644 7.046661 7.962891 46 H 4.892590 7.415004 10.127135 3.951855 5.979585 47 H 6.782687 10.838718 14.515738 8.504366 9.630525 48 H 7.110080 9.876019 12.391709 6.205785 8.090225 6 7 8 9 10 6 N 0.000000 7 N 5.072812 0.000000 8 N 6.940233 2.254099 0.000000 9 N 7.604353 10.639914 12.636789 0.000000 10 C 3.217744 2.972541 4.483147 10.352315 0.000000 11 C 2.491190 4.450863 5.924992 10.035684 1.560337 12 C 3.555388 2.423311 3.604869 10.380194 1.545644 13 C 4.660360 3.414762 4.374844 11.797669 1.533370 14 C 3.017781 5.374524 7.003096 10.081426 2.547822 15 C 1.296631 4.883452 6.480953 8.863269 2.551358 16 C 5.511305 4.288400 4.629049 12.897887 2.575567 17 C 5.487196 3.711992 4.708101 12.192221 2.545281 18 C 1.375665 5.969223 7.734308 6.862216 4.425936 19 C 6.841577 5.211311 5.172818 14.195858 3.864704 20 C 6.822384 4.735161 5.242004 13.547020 3.840310 21 C 6.031519 2.196794 1.321494 12.226870 3.589336 22 C 2.312736 6.456865 7.925810 7.773998 4.803505 23 C 7.385289 5.374208 5.438701 14.469248 4.330207 24 C 2.450213 6.675048 8.575237 5.392867 5.530126 25 C 6.382060 1.323146 1.351902 11.680831 4.115543 26 C 3.739035 7.857671 9.650203 4.830780 6.820964 27 C 2.823189 6.465231 8.545220 4.833850 5.580640 28 C 4.872162 8.708603 10.569460 3.508803 7.915599 29 C 4.207666 7.471194 9.567449 3.511695 6.871276 30 C 5.065346 8.540704 10.536449 2.591367 7.943112 31 C 6.460390 9.668773 11.670301 1.162168 9.259470 32 H 3.327431 4.964962 6.078406 10.930333 2.143536 33 H 2.933268 2.723845 4.167110 9.396832 2.156988 34 H 4.027909 3.299636 3.917584 11.056634 2.192822 35 H 2.780314 5.274876 7.146443 9.288862 2.819907 36 H 4.054354 5.497431 6.953272 11.040905 2.762344 37 H 3.255321 6.380588 7.964581 10.132108 3.498197 38 H 3.765682 1.930767 4.058494 9.666389 1.931964 39 H 5.256045 3.571036 4.960643 11.487496 2.702495 40 H 7.574484 6.041672 5.717757 15.035873 4.728089 41 H 7.565543 5.319021 5.838989 13.959543 4.710706 42 H 6.380470 3.225883 2.149958 12.836811 3.995453 43 H 3.356148 7.313534 8.666732 7.746665 5.822780 44 H 7.088941 2.102278 2.147719 11.841891 4.951010 45 H 4.102513 8.277217 9.913735 5.632716 7.117899 46 H 2.438703 5.715743 7.875926 5.656006 4.791451 47 H 5.840027 9.661667 11.448257 3.487802 8.898014 48 H 4.837742 7.602698 9.758342 3.493153 7.195295 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074128 0.000000 15 C 1.504035 2.895965 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839249 4.483237 17 C 3.559971 3.641991 1.396117 3.617952 4.908801 18 C 3.670325 4.422057 5.896728 4.272903 2.218035 19 C 4.437994 4.399613 2.449868 4.856640 5.819670 20 C 4.734100 4.806556 2.440365 4.676204 6.160445 21 C 4.890737 2.532265 3.596644 6.104868 5.421447 22 C 3.911260 4.560580 6.181609 4.754338 2.436683 23 C 5.066585 5.087674 2.796963 5.185876 6.520402 24 C 4.932974 5.536317 7.029433 5.321529 3.579920 25 C 5.633357 3.472238 4.210592 6.555707 6.139634 26 C 6.163796 6.680081 8.326395 6.593960 4.726975 27 C 5.207235 5.773493 7.034721 5.363753 4.112838 28 C 7.352837 7.802233 9.426209 7.666520 5.972774 29 C 6.568496 7.038889 8.302595 6.633417 5.497893 30 C 7.532608 7.964495 9.421637 7.689353 6.300909 31 C 8.906688 9.284982 10.719493 8.994718 7.711610 32 H 1.094934 2.821455 2.624951 2.153531 2.108754 33 H 2.799011 1.093227 3.462237 4.138174 2.571660 34 H 2.758719 1.090160 2.832790 4.230012 3.102879 35 H 2.161141 4.167663 3.546116 1.090867 2.735199 36 H 2.170873 4.236717 2.702654 1.093063 3.439531 37 H 2.163939 4.698978 4.014405 1.093096 2.718685 38 H 3.217230 2.403591 2.737854 3.769075 3.739953 39 H 3.742951 3.874245 2.127766 3.615118 4.931719 40 H 5.151446 5.082649 3.426008 5.639108 6.461145 41 H 5.616614 5.716586 3.426120 5.377866 7.018625 42 H 5.077129 2.872910 3.899630 6.379129 5.602053 43 H 4.946339 5.438186 7.182977 5.796191 3.496994 44 H 6.482404 4.455074 5.010485 7.271746 6.979129 45 H 6.352352 6.865282 8.598273 6.900670 4.858528 46 H 4.548556 5.164773 6.182670 4.602069 3.699439 47 H 8.294705 8.709966 10.413198 8.642019 6.871815 48 H 7.030915 7.466414 8.549212 6.963446 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630005 6.807179 0.000000 19 C 1.384363 2.782145 7.988792 0.000000 20 C 2.756790 1.390762 8.141355 2.423641 0.000000 21 C 3.714420 4.289730 6.801753 4.473743 4.969024 22 C 6.646064 7.284089 1.372708 7.997423 8.548292 23 C 2.368036 2.386078 8.637659 1.386769 1.385813 24 C 7.901092 7.784277 1.469617 9.252406 9.152958 25 C 4.857972 4.332343 7.233978 5.526184 5.056871 26 C 9.115671 9.143699 2.510216 10.480819 10.508667 27 C 8.093072 7.557331 2.478433 9.395459 8.929854 28 C 10.307753 10.134309 3.778591 11.665637 11.512531 29 C 9.412031 8.723536 3.757901 10.697285 10.085677 30 C 10.446921 9.952365 4.270877 11.770317 11.326914 31 C 11.791067 11.168582 5.700055 13.099986 12.533398 32 H 2.737663 3.837114 4.307425 3.962274 4.801894 33 H 4.133947 4.488784 3.596653 5.466076 5.744832 34 H 2.891819 4.132062 4.747555 4.171619 5.127129 35 H 4.570470 3.837341 4.077919 5.591389 4.993584 36 H 3.384768 2.985130 5.338998 4.164535 3.833079 37 H 4.554601 4.616771 4.296720 5.514035 5.563904 38 H 4.020756 2.915576 4.908679 5.078328 4.234399 39 H 3.349589 1.084259 6.596227 3.866306 2.150506 40 H 2.152655 3.865446 8.640543 1.083350 3.409542 41 H 3.840761 2.165719 8.911888 3.398744 1.084071 42 H 3.636434 4.776057 7.073110 4.322407 5.333921 43 H 7.563846 8.323449 2.218187 8.904282 9.574157 44 H 5.746582 4.884020 7.942170 6.309431 5.514151 45 H 9.242910 9.538828 2.743591 10.610031 10.877454 46 H 7.324399 6.592445 2.662020 8.582379 7.954142 47 H 11.242289 11.166725 4.655877 12.608756 12.543520 48 H 9.749157 8.803118 4.626057 10.979851 10.132391 21 22 23 24 25 21 C 0.000000 22 C 6.856616 0.000000 23 C 5.027905 8.836933 0.000000 24 C 7.787416 2.539048 9.789188 0.000000 25 C 2.085868 7.650960 5.590514 7.917898 0.000000 26 C 8.848108 3.031419 11.092074 1.401956 9.051541 27 C 7.923650 3.772246 9.741361 1.401714 7.697032 28 C 9.877341 4.413750 12.193214 2.423510 9.866040 29 C 9.055676 4.954799 10.973655 2.423491 8.635151 30 C 9.976552 5.219106 12.145579 2.801503 9.681280 31 C 11.199324 6.624802 13.414722 4.230702 10.752671 32 H 4.928899 4.214642 4.827462 5.685282 6.023751 33 H 3.209970 3.808731 6.128323 4.610684 3.867729 34 H 2.647307 4.569326 5.117019 6.005616 4.132810 35 H 6.379161 4.855176 5.742092 4.875784 6.502386 36 H 6.126878 5.779575 4.328568 6.383514 6.555507 37 H 6.988792 4.638185 5.938277 5.353287 7.576501 38 H 3.680182 5.649355 5.132899 5.589729 3.148863 39 H 4.686692 7.264703 3.374555 7.403910 4.290614 40 H 4.977121 8.498066 2.161357 9.968091 6.266643 41 H 5.762180 9.422128 2.143135 9.827700 5.533403 42 H 1.081279 6.921038 5.115345 8.175757 3.145668 43 H 7.592578 1.080552 9.807617 2.948251 8.455350 44 H 3.131122 8.473473 6.180150 8.485029 1.081269 45 H 9.019536 2.736431 11.338947 2.163181 9.450073 46 H 7.300113 4.031004 8.831038 2.144392 6.966548 47 H 10.741962 5.077026 13.186275 3.407542 10.790488 48 H 9.367840 5.896310 11.124339 3.407547 8.717633 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807104 6.131719 8.072742 7.510001 8.386002 33 H 5.703826 4.896876 6.796914 6.133210 6.987155 34 H 7.040969 6.451407 8.255440 7.757324 8.577450 35 H 6.207854 4.664882 7.145783 5.849076 6.997465 36 H 7.674458 6.346993 8.729946 7.584140 8.696128 37 H 6.505766 5.547734 7.602098 6.796646 7.734554 38 H 6.919733 5.225777 7.767028 6.298235 7.501594 39 H 8.792640 6.997609 9.675236 8.071273 9.359613 40 H 11.137690 10.219859 12.371587 11.549129 12.566169 41 H 11.208169 9.474959 12.139388 10.552936 11.846581 42 H 9.168365 8.474655 10.279038 9.663559 10.509789 43 H 2.925932 4.318184 4.261151 5.319275 5.301287 44 H 9.617393 8.113509 10.319579 8.928788 10.008078 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302540 3.269919 0.000000 34 H 9.937638 2.607887 1.781051 0.000000 35 H 8.238933 3.058901 4.231629 4.727258 0.000000 36 H 9.973940 2.502294 4.707789 4.531773 1.776983 37 H 9.043405 2.480501 4.849416 4.872997 1.774873 38 H 8.666331 4.031618 2.575997 3.457050 3.462729 39 H 10.507101 4.290947 4.522607 4.588535 3.514729 40 H 13.922613 4.492902 6.144048 4.650470 6.467530 41 H 12.990130 5.778978 6.599613 6.129392 5.550847 42 H 11.779489 4.885478 3.598459 2.547987 6.810829 43 H 6.636513 5.149127 4.649638 5.350335 5.912330 44 H 10.981537 6.956382 4.760065 5.184858 7.099870 45 H 4.581505 6.841121 5.911981 7.062819 6.674335 46 H 4.600254 5.557909 4.405753 5.942720 3.805767 47 H 2.671529 8.953387 7.688231 9.097368 8.165964 48 H 2.673887 8.037976 6.623095 8.282098 6.066556 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969682 4.804739 0.000000 39 H 3.118177 4.670084 2.432359 0.000000 40 H 4.977630 6.169026 6.054523 4.949560 0.000000 41 H 4.493117 6.262725 4.787556 2.503785 4.296846 42 H 6.390133 7.160925 4.508419 5.347932 4.604119 43 H 6.817053 5.601263 6.642716 8.325658 9.336510 44 H 7.238827 8.323602 3.674287 4.678562 7.084049 45 H 7.987604 6.718169 7.449223 9.299770 11.177816 46 H 5.511973 4.933203 4.312686 5.976713 9.459306 47 H 9.717383 8.516753 8.798565 10.733983 13.276864 48 H 7.828196 7.209779 6.383686 8.044734 11.889729 41 42 43 44 45 41 H 0.000000 42 H 6.216104 0.000000 43 H 10.467250 7.585164 0.000000 44 H 5.802062 4.162224 9.279733 0.000000 45 H 11.648119 9.216774 2.267007 10.098633 0.000000 46 H 8.453409 7.915388 4.784090 7.358583 4.293677 47 H 13.191748 11.096637 4.714174 11.250875 2.456484 48 H 10.495470 10.066003 6.340640 8.890986 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757734 0.0628112 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735791967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3021. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2298 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3021. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 3495 3070. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000080 -0.000000912 -0.000000738 2 9 0.000000051 -0.000000857 -0.000000421 3 9 0.000000013 0.000000123 -0.000000247 4 8 -0.000000028 0.000000407 0.000000094 5 7 -0.000000116 -0.000000461 0.000000805 6 7 0.000000078 0.000000067 -0.000000365 7 7 -0.000000128 0.000000090 0.000001111 8 7 -0.000000067 -0.000000346 0.000001467 9 7 -0.000000101 0.000001145 0.000000296 10 6 0.000000074 -0.000000079 0.000000010 11 6 0.000000055 -0.000000060 -0.000000472 12 6 -0.000000057 -0.000000410 0.000000337 13 6 -0.000000043 0.000000007 -0.000000221 14 6 0.000000154 0.000000195 -0.000000962 15 6 0.000000137 -0.000000422 -0.000000421 16 6 0.000000025 -0.000000488 0.000000021 17 6 -0.000000030 0.000000474 -0.000000031 18 6 -0.000000060 -0.000000292 -0.000000384 19 6 0.000000160 -0.000000374 -0.000000194 20 6 -0.000000056 0.000000505 -0.000000040 21 6 -0.000000096 -0.000000785 0.000001119 22 6 0.000000189 -0.000000798 -0.000000466 23 6 0.000000042 0.000000127 -0.000000383 24 6 0.000000073 0.000000044 -0.000000198 25 6 -0.000000413 -0.000000065 0.000001529 26 6 0.000000152 -0.000000196 -0.000000271 27 6 -0.000000023 0.000000608 -0.000000186 28 6 -0.000000041 0.000000070 -0.000000075 29 6 -0.000000020 0.000000816 0.000000091 30 6 0.000000007 0.000000621 -0.000000018 31 6 -0.000000116 0.000000886 0.000000159 32 1 0.000000141 -0.000000445 -0.000000722 33 1 -0.000000039 -0.000000452 0.000000453 34 1 -0.000000018 -0.000000895 0.000000219 35 1 0.000000099 0.000000658 -0.000000764 36 1 0.000000129 0.000000428 -0.000000946 37 1 0.000000165 0.000000231 -0.000001278 38 1 -0.000000099 0.000000453 0.000000546 39 1 -0.000000033 0.000000787 0.000000123 40 1 0.000000066 -0.000000732 -0.000000387 41 1 -0.000000040 0.000000879 0.000000003 42 1 -0.000000140 -0.000001059 0.000001002 43 1 0.000000138 -0.000001032 -0.000000531 44 1 -0.000000266 0.000000246 0.000001803 45 1 0.000000078 -0.000000574 -0.000000425 46 1 -0.000000019 0.000000703 -0.000000042 47 1 0.000000033 -0.000000065 -0.000000178 48 1 -0.000000093 0.000001231 0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001803 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000033 Search for a local minimum. Step number 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= -3.82D-11 DEPred=-7.69D-12 R= 4.97D+00 Trust test= 4.97D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.15400202D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390893D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 -0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 -0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94473 -0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93100 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05250 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12695 D3 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D5 -2.79238 0.00000 0.00000 0.00000 0.00000 -2.79238 D6 -0.71241 -0.00000 0.00000 0.00000 0.00000 -0.71241 D7 1.41114 -0.00000 0.00000 0.00000 0.00000 1.41114 D8 3.10117 0.00000 0.00000 0.00001 0.00001 3.10118 D9 0.00208 -0.00000 0.00000 -0.00000 -0.00000 0.00207 D10 -0.99656 0.00000 0.00000 0.00001 0.00001 -0.99655 D11 1.08634 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 0.00000 0.00000 -0.00000 -0.00000 3.13049 D112 -0.00704 0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-8.446470D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740238 -1.726729 2.571934 2 9 0 -3.562984 -1.071730 1.753731 3 9 0 -7.004191 -1.083823 -1.411499 4 8 0 -0.860877 0.258424 -1.269409 5 7 0 -2.103439 2.031830 0.710581 6 7 0 1.541893 -1.033033 0.241345 7 7 0 -1.798956 2.729495 -0.403090 8 7 0 -3.482874 3.731124 0.711415 9 7 0 8.620903 0.986228 -1.665588 10 6 0 -1.547674 -0.221132 -0.144939 11 6 0 -0.889169 -1.576769 0.259133 12 6 0 -1.407275 0.798715 1.007977 13 6 0 -3.027267 -0.455959 -0.471874 14 6 0 -0.801484 -2.524476 -0.938166 15 6 0 0.471840 -1.400767 0.874599 16 6 0 -3.961824 -0.867182 0.477994 17 6 0 -3.505988 -0.269879 -1.770081 18 6 0 2.641011 -0.979581 1.066898 19 6 0 -5.299326 -1.084666 0.194707 20 6 0 -4.839764 -0.476106 -2.105835 21 6 0 -3.110405 2.639880 1.357015 22 6 0 2.392177 -1.322877 2.372485 23 6 0 -5.716758 -0.880295 -1.111858 24 6 0 3.933573 -0.568407 0.501218 25 6 0 -2.655844 3.736681 -0.357991 26 6 0 5.117450 -0.612714 1.250853 27 6 0 3.990422 -0.117234 -0.824682 28 6 0 6.322802 -0.213584 0.698915 29 6 0 5.191540 0.283511 -1.386919 30 6 0 6.367418 0.238942 -0.627056 31 6 0 7.609978 0.651023 -1.200507 32 1 0 -1.538713 -2.019647 1.021257 33 1 0 -0.345892 1.022464 1.144164 34 1 0 -1.815372 0.405584 1.939294 35 1 0 -0.137768 -2.106996 -1.696573 36 1 0 -1.789400 -2.680585 -1.379117 37 1 0 -0.406965 -3.493559 -0.621792 38 1 0 -1.036869 1.216796 -1.329812 39 1 0 -2.794841 0.038106 -2.528391 40 1 0 -5.988627 -1.401951 0.967908 41 1 0 -5.200517 -0.328858 -3.117460 42 1 0 -3.527677 2.261441 2.279963 43 1 0 3.074636 -1.355143 3.209624 44 1 0 -2.674805 4.499367 -1.124211 45 1 0 5.104022 -0.969967 2.275520 46 1 0 3.073659 -0.085949 -1.403040 47 1 0 7.234553 -0.252400 1.285444 48 1 0 5.227026 0.633203 -2.413312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429018 0.000000 3 F 8.732539 4.675545 0.000000 4 O 4.610891 4.267326 6.289843 0.000000 5 N 5.067336 3.584762 6.182870 2.934159 0.000000 6 N 2.560373 5.324339 8.704598 3.118260 4.785605 7 N 5.929267 4.713066 6.530908 2.781491 1.348967 8 N 7.147332 4.915307 6.331679 4.781023 2.188708 9 N 9.349953 12.820844 15.763668 9.517920 11.034083 10 C 3.857818 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358262 2.388551 3.834090 12 C 3.665466 2.949881 6.381479 2.403529 1.446949 13 C 5.007366 2.370545 4.134372 2.416537 2.905297 14 C 3.915879 4.121002 6.385381 2.803174 5.017308 15 C 1.749067 4.142577 7.824176 3.020898 4.294379 16 C 5.218505 1.352190 3.587912 3.733133 3.451371 17 C 6.245474 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242578 9.959078 4.387961 5.630751 19 C 6.522253 2.333582 2.342320 4.862854 4.493591 20 C 7.387963 4.108672 2.352906 4.131669 4.659337 21 C 5.947331 3.760087 6.057409 4.198787 1.342230 22 C 1.712244 5.992486 10.132493 5.132861 5.850346 23 C 7.481949 3.589845 1.337420 4.990099 4.985763 24 C 3.978311 7.617118 11.115701 5.177405 6.576517 25 C 7.068711 5.329455 6.576873 4.018814 2.086508 26 C 4.705983 8.707096 12.419511 6.546067 7.708875 27 C 4.969022 8.038235 11.052609 4.886103 6.641585 28 C 6.079707 9.978869 13.521091 7.463400 8.720296 29 C 6.287104 9.399045 12.272166 6.053610 7.789278 30 C 6.764803 10.295577 13.459754 7.256807 8.761230 31 C 8.190137 11.684626 14.718293 8.480228 9.995467 32 H 2.772006 2.352178 6.055206 3.300942 4.102426 33 H 3.282722 3.886760 7.436451 2.583467 2.072628 34 H 3.387939 2.295875 6.353738 3.350895 2.058493 35 H 4.374432 4.970762 6.948087 2.510094 5.175726 36 H 4.787454 3.943191 5.453874 3.084148 5.164525 37 H 3.825918 4.633446 7.067804 3.834426 5.931540 38 H 5.200584 4.596395 6.395972 0.976268 2.442347 39 H 6.451724 4.489805 4.497199 2.318145 3.865736 40 H 6.925028 2.571052 2.606559 5.835774 5.191508 41 H 8.343610 5.192482 2.594902 4.753175 5.460645 42 H 5.848575 3.374640 6.074852 4.870517 2.131697 43 H 2.448293 6.801320 11.091039 6.176860 6.673025 44 H 8.005516 6.333130 7.070936 4.614869 3.127565 45 H 4.438825 8.683296 12.657642 7.046665 7.962872 46 H 4.892590 7.414985 10.127136 3.951838 5.979526 47 H 6.782687 10.838700 14.515736 8.504364 9.630487 48 H 7.110079 9.875998 12.391710 6.205767 8.090154 6 7 8 9 10 6 N 0.000000 7 N 5.072789 0.000000 8 N 6.940205 2.254099 0.000000 9 N 7.604354 10.639847 12.636693 0.000000 10 C 3.217735 2.972539 4.483155 10.352297 0.000000 11 C 2.491190 4.450861 5.924997 10.035685 1.560337 12 C 3.555365 2.423311 3.604869 10.380148 1.545644 13 C 4.660356 3.414762 4.374862 11.797657 1.533371 14 C 3.017791 5.374521 7.003107 10.081447 2.547822 15 C 1.296632 4.883449 6.480949 8.863269 2.551359 16 C 5.511299 4.288402 4.629071 12.897872 2.575567 17 C 5.487198 3.711990 4.708119 12.192219 2.545282 18 C 1.375665 5.969206 7.734279 6.862215 4.425931 19 C 6.841572 5.211312 5.172844 14.195847 3.864705 20 C 6.822387 4.735159 5.242026 13.547022 3.840311 21 C 6.031491 2.196794 1.321494 12.226786 3.589343 22 C 2.312736 6.456868 7.925800 7.773997 4.803508 23 C 7.385289 5.374208 5.438727 14.469245 4.330207 24 C 2.450213 6.675015 8.575187 5.392867 5.530116 25 C 6.382035 1.323146 1.351902 11.680746 4.115546 26 C 3.739035 7.857644 9.650155 4.830779 6.820956 27 C 2.823189 6.465176 8.545151 4.833850 5.580623 28 C 4.872162 8.708564 10.569397 3.508802 7.915588 29 C 4.207666 7.471131 9.567367 3.511695 6.871258 30 C 5.065346 8.540649 10.536370 2.591367 7.943097 31 C 6.460390 9.668710 11.670212 1.162168 9.259453 32 H 3.327432 4.964962 6.078415 10.930335 2.143536 33 H 2.933237 2.723849 4.167106 9.396778 2.156988 34 H 4.027888 3.299636 3.917584 11.056589 2.192821 35 H 2.780321 5.274874 7.146453 9.288881 2.819909 36 H 4.054361 5.497426 6.953287 11.040924 2.762342 37 H 3.255341 6.380586 7.964590 10.132147 3.498196 38 H 3.765671 1.930764 4.058497 9.666357 1.931964 39 H 5.256048 3.571032 4.960657 11.487497 2.702495 40 H 7.574479 6.041674 5.717783 15.035860 4.728090 41 H 7.565549 5.319018 5.839011 13.959550 4.710707 42 H 6.380443 3.225884 2.149958 12.836726 3.995463 43 H 3.356149 7.313541 8.666724 7.746663 5.822784 44 H 7.088917 2.102278 2.147719 11.841802 4.951012 45 H 4.102513 8.277203 9.913701 5.632716 7.117895 46 H 2.438704 5.715681 7.875855 5.656007 4.791431 47 H 5.840027 9.661632 11.448197 3.487801 8.898004 48 H 4.837742 7.602622 9.758248 3.493153 7.195274 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522310 2.527556 0.000000 14 C 1.529497 3.898468 3.074134 0.000000 15 C 1.504035 2.895960 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394543 3.839255 4.483234 17 C 3.559973 3.641990 1.396117 3.617959 4.908804 18 C 3.670325 4.422039 5.896725 4.272909 2.218035 19 C 4.437994 4.399612 2.449868 4.856648 5.819667 20 C 4.734103 4.806555 2.440365 4.676214 6.160448 21 C 4.890742 2.532265 3.596660 6.104878 5.421442 22 C 3.911260 4.560579 6.181610 4.754337 2.436683 23 C 5.066587 5.087673 2.796963 5.185886 6.520402 24 C 4.932975 5.536288 7.029427 5.321541 3.579921 25 C 5.633359 3.472238 4.210601 6.555711 6.139631 26 C 6.163797 6.680057 8.326390 6.593969 4.726975 27 C 5.207237 5.773451 7.034712 5.363773 4.112838 28 C 7.352837 7.802202 9.426202 7.666532 5.972774 29 C 6.568497 7.038844 8.302584 6.633439 5.497893 30 C 7.532609 7.964454 9.421628 7.689371 6.300909 31 C 8.906689 9.284938 10.719482 8.994738 7.711610 32 H 1.094934 2.821456 2.624948 2.153531 2.108753 33 H 2.799007 1.093227 3.462237 4.138169 2.571653 34 H 2.758717 1.090160 2.832787 4.230012 3.102873 35 H 2.161141 4.167661 3.546126 1.090867 2.735198 36 H 2.170873 4.236716 2.702659 1.093063 3.439532 37 H 2.163939 4.698976 4.014407 1.093096 2.718687 38 H 3.217230 2.403591 2.737855 3.769073 3.739956 39 H 3.742953 3.874243 2.127765 3.615123 4.931724 40 H 5.151446 5.082649 3.426008 5.639117 6.461141 41 H 5.616617 5.716584 3.426120 5.377876 7.018630 42 H 5.077138 2.872911 3.899651 6.379144 5.602048 43 H 4.946339 5.438187 7.182978 5.796189 3.496994 44 H 6.482404 4.455074 5.010492 7.271748 6.979127 45 H 6.352352 6.865268 8.598270 6.900673 4.858527 46 H 4.548557 5.164727 6.182659 4.602093 3.699439 47 H 8.294705 8.709939 10.413191 8.642029 6.871815 48 H 7.030916 7.466362 8.549199 6.963471 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629998 6.807181 0.000000 19 C 1.384363 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714441 4.289745 6.801724 4.473765 4.969042 22 C 6.646058 7.284093 1.372708 7.997417 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901082 7.784278 1.469617 9.252399 9.152960 25 C 4.857984 4.332352 7.233955 5.526197 5.056881 26 C 9.115662 9.143701 2.510216 10.480811 10.508669 27 C 8.093059 7.557330 2.478433 9.395451 8.929856 28 C 10.307742 10.134309 3.778591 11.665628 11.512533 29 C 9.412017 8.723534 3.757901 10.697276 10.085679 30 C 10.446908 9.952364 4.270877 11.770308 11.326915 31 C 11.791052 11.168580 5.700055 13.099975 12.533400 32 H 2.737660 3.837112 4.307424 3.962270 4.801892 33 H 4.133946 4.488784 3.596629 5.466075 5.744832 34 H 2.891814 4.132058 4.747536 4.171614 5.127124 35 H 4.570480 3.837357 4.077922 5.591402 4.993602 36 H 3.384778 2.985134 5.339002 4.164548 3.833088 37 H 4.554603 4.616776 4.296733 5.514039 5.563911 38 H 4.020758 2.915577 4.908675 5.078329 4.234400 39 H 3.349589 1.084259 6.596232 3.866306 2.150506 40 H 2.152655 3.865446 8.640535 1.083350 3.409542 41 H 3.840761 2.165719 8.911894 3.398744 1.084071 42 H 3.636461 4.776077 7.073079 4.322437 5.333944 43 H 7.563840 8.323453 2.218187 8.904275 9.574160 44 H 5.746592 4.884027 7.942149 6.309443 5.514161 45 H 9.242902 9.538831 2.743590 10.610023 10.877457 46 H 7.324387 6.592443 2.662021 8.582372 7.954144 47 H 11.242277 11.166726 4.655877 12.608747 12.543523 48 H 9.749142 8.803115 4.626057 10.979842 10.132392 21 22 23 24 25 21 C 0.000000 22 C 6.856605 0.000000 23 C 5.027926 8.836931 0.000000 24 C 7.787369 2.539047 9.789186 0.000000 25 C 2.085868 7.650958 5.590526 7.917856 0.000000 26 C 8.848064 3.031419 11.092072 1.401956 9.051504 27 C 7.923587 3.772246 9.741359 1.401714 7.696968 28 C 9.877285 4.413749 12.193212 2.423510 9.865989 29 C 9.055603 4.954799 10.973653 2.423491 8.635075 30 C 9.976481 5.219105 12.145577 2.801503 9.681211 31 C 11.199245 6.624801 13.414719 4.230701 10.752592 32 H 4.928908 4.214641 4.827459 5.685283 6.023755 33 H 3.209965 3.808729 6.128322 4.610647 3.867729 34 H 2.647307 4.569322 5.117014 6.005588 4.132810 35 H 6.379169 4.855172 5.742109 4.875793 6.502390 36 H 6.126893 5.779574 4.328580 6.383524 6.555511 37 H 6.988800 4.638184 5.938283 5.353310 7.576504 38 H 3.680185 5.649363 5.132899 5.589715 3.148863 39 H 4.686703 7.264711 3.374555 7.403914 4.290619 40 H 4.977144 8.498057 2.161357 9.968081 6.266657 41 H 5.762196 9.422132 2.143135 9.827707 5.533412 42 H 1.081279 6.921024 5.115372 8.175709 3.145668 43 H 7.592569 1.080552 9.807614 2.948251 8.455351 44 H 3.131122 8.473472 6.180162 8.484988 1.081269 45 H 9.019505 2.736430 11.338944 2.163181 9.450050 46 H 7.300048 4.031004 8.831036 2.144392 6.966480 47 H 10.741907 5.077025 13.186272 3.407542 10.790441 48 H 9.367758 5.896310 11.124337 3.407547 8.717544 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807105 6.131721 8.072743 7.510003 8.386004 33 H 5.703796 4.896824 6.796877 6.133154 6.987107 34 H 7.040945 6.451368 8.255410 7.757281 8.577411 35 H 6.207860 4.664901 7.145792 5.849097 6.997481 36 H 7.674465 6.347008 8.729957 7.584158 8.696144 37 H 6.505785 5.547770 7.602123 6.796686 7.734588 38 H 6.919724 5.225748 7.767012 6.298203 7.501569 39 H 8.792645 6.997611 9.675240 8.071275 9.359616 40 H 11.137680 10.219849 12.371575 11.549118 12.566157 41 H 11.208175 9.474966 12.139394 10.552944 11.846588 42 H 9.168318 8.474593 10.278978 9.663486 10.509718 43 H 2.925931 4.318184 4.261150 5.319274 5.301286 44 H 9.617357 8.113444 10.319527 8.928709 10.008007 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302488 3.269918 0.000000 34 H 9.937596 2.607888 1.781051 0.000000 35 H 8.238951 3.058901 4.231622 4.727256 0.000000 36 H 9.973957 2.502295 4.707785 4.531774 1.776983 37 H 9.043442 2.480500 4.849411 4.872996 1.774874 38 H 8.666301 4.031617 2.576000 3.457049 3.462729 39 H 10.507103 4.290945 4.522608 4.588531 3.514744 40 H 13.922600 4.492898 6.144047 4.650466 6.467542 41 H 12.990137 5.778976 6.599614 6.129387 5.550867 42 H 11.779409 4.885491 3.598452 2.547989 6.810841 43 H 6.636511 5.149126 4.649639 5.350334 5.912325 44 H 10.981455 6.956384 4.760066 5.184858 7.099873 45 H 4.581505 6.841120 5.911963 7.062804 6.674333 46 H 4.600254 5.557911 4.405696 5.942678 3.805793 47 H 2.671529 8.953388 7.688198 9.097341 8.165971 48 H 2.673887 8.037978 6.623034 8.282051 6.066583 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969674 4.804739 0.000000 39 H 3.118176 4.670089 2.432359 0.000000 40 H 4.977644 6.169029 6.054525 4.949560 0.000000 41 H 4.493125 6.262733 4.787557 2.503785 4.296846 42 H 6.390156 7.160938 4.508423 5.347946 4.604150 43 H 6.817051 5.601260 6.642727 8.325666 9.336499 44 H 7.238828 8.323604 3.674286 4.678566 7.084062 45 H 7.987607 6.718178 7.449221 9.299776 11.177806 46 H 5.511992 4.933245 4.312650 5.976714 9.459297 47 H 9.717392 8.516776 8.798552 10.733988 13.276852 48 H 7.828217 7.209824 6.383646 8.044734 11.889718 41 42 43 44 45 41 H 0.000000 42 H 6.216126 0.000000 43 H 10.467254 7.585149 0.000000 44 H 5.802071 4.162224 9.279736 0.000000 45 H 11.648124 9.216737 2.267006 10.098612 0.000000 46 H 8.453416 7.915326 4.784090 7.358513 4.293678 47 H 13.191755 11.096579 4.714173 11.250827 2.456485 48 H 10.495478 10.065923 6.340639 8.890892 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757726 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740175330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1634 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3057 1655. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000242 -0.000000969 -0.000000509 2 9 0.000000100 -0.000000902 -0.000000250 3 9 0.000000019 0.000000116 -0.000000297 4 8 -0.000000041 0.000000460 0.000000230 5 7 -0.000000084 -0.000000298 0.000000874 6 7 0.000000068 -0.000000083 -0.000000422 7 7 -0.000000245 -0.000000069 0.000001181 8 7 -0.000000401 -0.000000616 0.000001529 9 7 -0.000000124 0.000001111 0.000000272 10 6 -0.000000121 0.000000019 -0.000000071 11 6 0.000000116 -0.000000279 -0.000000631 12 6 -0.000000041 -0.000000504 0.000000389 13 6 0.000000035 -0.000000030 0.000000088 14 6 0.000000075 0.000000413 -0.000000834 15 6 0.000000016 -0.000000183 -0.000000561 16 6 0.000000133 -0.000000329 -0.000000489 17 6 0.000000032 0.000000457 0.000000055 18 6 0.000000248 -0.000000223 -0.000000287 19 6 -0.000000014 -0.000000405 -0.000000372 20 6 0.000000046 0.000000537 -0.000000125 21 6 -0.000000135 -0.000000665 0.000001042 22 6 -0.000000008 -0.000000726 -0.000000600 23 6 0.000000027 0.000000035 0.000000026 24 6 -0.000000022 0.000000012 -0.000000275 25 6 -0.000000028 0.000000085 0.000001489 26 6 -0.000000137 -0.000000169 -0.000000288 27 6 -0.000000036 0.000000445 0.000000099 28 6 0.000000046 0.000000047 -0.000000020 29 6 -0.000000266 0.000000842 -0.000000075 30 6 -0.000000166 0.000000548 0.000000127 31 6 0.000000355 0.000001034 0.000000002 32 1 0.000000132 -0.000000520 -0.000000700 33 1 -0.000000038 -0.000000472 0.000000413 34 1 0.000000026 -0.000000796 0.000000232 35 1 0.000000094 0.000000619 -0.000000778 36 1 0.000000134 0.000000406 -0.000000963 37 1 0.000000215 0.000000191 -0.000001301 38 1 -0.000000110 0.000000425 0.000000479 39 1 -0.000000073 0.000000813 0.000000063 40 1 0.000000118 -0.000000715 -0.000000411 41 1 -0.000000040 0.000000882 -0.000000016 42 1 -0.000000067 -0.000001101 0.000000913 43 1 0.000000094 -0.000001066 -0.000000544 44 1 -0.000000313 0.000000295 0.000001794 45 1 0.000000114 -0.000000556 -0.000000411 46 1 -0.000000019 0.000000726 -0.000000057 47 1 0.000000083 -0.000000071 -0.000000165 48 1 -0.000000042 0.000001229 0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001794 RMS 0.000000513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000433 RMS 0.000000056 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= 3.37D-11 DEPred=-8.45D-12 R=-3.98D+00 Trust test=-3.98D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-5.22507846D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -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 0.000199 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.898637D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740242 -1.726665 2.571950 2 9 0 -3.562995 -1.071743 1.753720 3 9 0 -7.004168 -1.083858 -1.411547 4 8 0 -0.860873 0.258468 -1.269380 5 7 0 -2.103481 2.031837 0.710614 6 7 0 1.541904 -1.033018 0.241348 7 7 0 -1.798992 2.729522 -0.403044 8 7 0 -3.482962 3.731093 0.711436 9 7 0 8.620936 0.986123 -1.665633 10 6 0 -1.547676 -0.221108 -0.144922 11 6 0 -0.889160 -1.576742 0.259141 12 6 0 -1.407299 0.798730 1.008004 13 6 0 -3.027262 -0.455949 -0.471874 14 6 0 -0.801467 -2.524440 -0.938164 15 6 0 0.471848 -1.400733 0.874608 16 6 0 -3.961824 -0.867190 0.477980 17 6 0 -3.505971 -0.269865 -1.770085 18 6 0 2.641022 -0.979557 1.066901 19 6 0 -5.299320 -1.084690 0.194678 20 6 0 -4.839741 -0.476107 -2.105855 21 6 0 -3.110478 2.639851 1.357032 22 6 0 2.392184 -1.322826 2.372494 23 6 0 -5.716741 -0.880315 -1.111890 24 6 0 3.933587 -0.568408 0.501213 25 6 0 -2.655907 3.736685 -0.357951 26 6 0 5.117463 -0.612704 1.250851 27 6 0 3.990443 -0.117270 -0.824699 28 6 0 6.322820 -0.213600 0.698903 29 6 0 5.191565 0.283448 -1.386946 30 6 0 6.367442 0.238888 -0.627080 31 6 0 7.610007 0.650941 -1.200542 32 1 0 -1.538700 -2.019631 1.021262 33 1 0 -0.345920 1.022494 1.144200 34 1 0 -1.815395 0.405587 1.939317 35 1 0 -0.137759 -2.106947 -1.696571 36 1 0 -1.789382 -2.680560 -1.379113 37 1 0 -0.406933 -3.493520 -0.621798 38 1 0 -1.036877 1.216838 -1.329777 39 1 0 -2.794822 0.038135 -2.528386 40 1 0 -5.988625 -1.401989 0.967870 41 1 0 -5.200485 -0.328856 -3.117483 42 1 0 -3.527760 2.261390 2.279965 43 1 0 3.074642 -1.355083 3.209634 44 1 0 -2.674872 4.499379 -1.124163 45 1 0 5.104031 -0.969928 2.275528 46 1 0 3.073681 -0.085993 -1.403059 47 1 0 7.234570 -0.252410 1.285434 48 1 0 5.227056 0.633112 -2.413348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429027 0.000000 3 F 8.732545 4.675546 0.000000 4 O 4.610871 4.267325 6.289843 0.000000 5 N 5.067313 3.584754 6.182868 2.934158 0.000000 6 N 2.560374 5.324356 8.704596 3.118264 4.785643 7 N 5.929241 4.713061 6.530911 2.781495 1.348967 8 N 7.147314 4.915282 6.331643 4.781015 2.188708 9 N 9.349955 12.820880 15.763669 9.517941 11.034182 10 C 3.857805 2.896538 5.667626 1.402176 2.473180 11 C 2.833110 3.104543 6.358259 2.388550 3.834090 12 C 3.665444 2.949879 6.381481 2.403527 1.446949 13 C 5.007362 2.370545 4.134373 2.416537 2.905293 14 C 3.915892 4.120996 6.385364 2.803179 5.017307 15 C 1.749068 4.142588 7.824176 3.020890 4.294385 16 C 5.218509 1.352190 3.587912 3.733132 3.451364 17 C 6.245468 3.614341 3.609503 2.743427 3.663152 18 C 2.536987 6.242599 9.959079 4.387958 5.630784 19 C 6.522260 2.333582 2.342320 4.862854 4.493586 20 C 7.387961 4.108671 2.352906 4.131669 4.659335 21 C 5.947314 3.760062 6.057380 4.198779 1.342230 22 C 1.712244 5.992503 10.132497 5.132846 5.850351 23 C 7.481953 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617143 11.115702 5.177410 6.576573 25 C 7.068688 5.329441 6.576858 4.018811 2.086508 26 C 4.705983 8.707121 12.419513 6.546068 7.708922 27 C 4.969022 8.038264 11.052608 4.886121 6.641668 28 C 6.079708 9.978898 13.521093 7.463406 8.720360 29 C 6.287104 9.399077 12.272165 6.053631 7.789371 30 C 6.764804 10.295609 13.459755 7.256822 8.761314 31 C 8.190139 11.684661 14.718294 8.480247 9.995561 32 H 2.772010 2.352182 6.055210 3.300943 4.102422 33 H 3.282696 3.886762 7.436452 2.583462 2.072628 34 H 3.387921 2.295878 6.353747 3.350894 2.058493 35 H 4.374446 4.970755 6.948059 2.510095 5.175725 36 H 4.787464 3.943176 5.453852 3.084162 5.164523 37 H 3.825940 4.633446 7.067792 3.834427 5.931539 38 H 5.200561 4.596393 6.395971 0.976267 2.442348 39 H 6.451715 4.489805 4.497198 2.318146 3.865736 40 H 6.925038 2.571051 2.606560 5.835774 5.191502 41 H 8.343606 5.192482 2.594902 4.753175 5.460644 42 H 5.848562 3.374603 6.074813 4.870506 2.131696 43 H 2.448292 6.801338 11.091045 6.176842 6.673026 44 H 8.005491 6.333117 7.070922 4.614869 3.127565 45 H 4.438825 8.683317 12.657645 7.046659 7.962900 46 H 4.892590 7.415014 10.127134 3.951865 5.979617 47 H 6.782687 10.838728 14.515739 8.504367 9.630545 48 H 7.110080 9.876031 12.391708 6.205795 8.090262 6 7 8 9 10 6 N 0.000000 7 N 5.072823 0.000000 8 N 6.940247 2.254099 0.000000 9 N 7.604354 10.639947 12.636838 0.000000 10 C 3.217748 2.972542 4.483144 10.352325 0.000000 11 C 2.491190 4.450864 5.924989 10.035684 1.560338 12 C 3.555400 2.423311 3.604869 10.380219 1.545644 13 C 4.660362 3.414763 4.374837 11.797675 1.533370 14 C 3.017776 5.374525 7.003092 10.081415 2.547822 15 C 1.296631 4.883453 6.480956 8.863269 2.551358 16 C 5.511309 4.288401 4.629041 12.897895 2.575566 17 C 5.487196 3.711994 4.708093 12.192223 2.545281 18 C 1.375665 5.969232 7.734323 6.862216 4.425940 19 C 6.841579 5.211312 5.172810 14.195864 3.864704 20 C 6.822383 4.735163 5.241994 13.547020 3.840310 21 C 6.031532 2.196793 1.321494 12.226913 3.589332 22 C 2.312736 6.456864 7.925816 7.773999 4.803505 23 C 7.385289 5.374210 5.438692 14.469250 4.330206 24 C 2.450212 6.675065 8.575262 5.392868 5.530131 25 C 6.382072 1.323146 1.351902 11.680874 4.115542 26 C 3.739035 7.857684 9.650226 4.830781 6.820968 27 C 2.823188 6.465260 8.545256 4.833851 5.580648 28 C 4.872162 8.708622 10.569491 3.508803 7.915605 29 C 4.207665 7.471227 9.567491 3.511695 6.871285 30 C 5.065346 8.540732 10.536488 2.591367 7.943121 31 C 6.460390 9.668804 11.670346 1.162167 9.259480 32 H 3.327430 4.964962 6.078402 10.930332 2.143536 33 H 2.933284 2.723844 4.167112 9.396861 2.156988 34 H 4.027921 3.299636 3.917584 11.056658 2.192823 35 H 2.780310 5.274878 7.146439 9.288852 2.819906 36 H 4.054350 5.497434 6.953265 11.040896 2.762345 37 H 3.255312 6.380590 7.964578 10.132088 3.498197 38 H 3.765687 1.930769 4.058493 9.666405 1.931964 39 H 5.256043 3.571038 4.960637 11.487495 2.702495 40 H 7.574487 6.041673 5.717748 15.035880 4.728088 41 H 7.565541 5.319023 5.838980 13.959539 4.710706 42 H 6.380484 3.225883 2.149958 12.836856 3.995448 43 H 3.356148 7.313531 8.666738 7.746667 5.822779 44 H 7.088952 2.102279 2.147719 11.841936 4.951009 45 H 4.102514 8.277223 9.913750 5.632717 7.117901 46 H 2.438703 5.715776 7.875963 5.656007 4.791461 47 H 5.840027 9.661683 11.448287 3.487803 8.898019 48 H 4.837742 7.602737 9.758390 3.493153 7.195307 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898470 3.074125 0.000000 15 C 1.504035 2.895968 3.866445 2.483986 0.000000 16 C 3.161111 3.095450 1.394543 3.839245 4.483239 17 C 3.559971 3.641991 1.396117 3.617948 4.908799 18 C 3.670325 4.422067 5.896730 4.272900 2.218035 19 C 4.437993 4.399613 2.449868 4.856634 5.819671 20 C 4.734099 4.806557 2.440365 4.676198 6.160444 21 C 4.890734 2.532265 3.596637 6.104864 5.421450 22 C 3.911260 4.560582 6.181610 4.754339 2.436683 23 C 5.066584 5.087675 2.796963 5.185870 6.520402 24 C 4.932974 5.536332 7.029436 5.321523 3.579920 25 C 5.633357 3.472237 4.210589 6.555706 6.139635 26 C 6.163796 6.680093 8.326398 6.593956 4.726975 27 C 5.207235 5.773516 7.034726 5.363743 4.112838 28 C 7.352836 7.802250 9.426213 7.666514 5.972774 29 C 6.568495 7.038914 8.302601 6.633406 5.497892 30 C 7.532608 7.964517 9.421643 7.689344 6.300909 31 C 8.906688 9.285006 10.719499 8.994709 7.711610 32 H 1.094934 2.821454 2.624953 2.153531 2.108754 33 H 2.799012 1.093227 3.462237 4.138176 2.571664 34 H 2.758720 1.090160 2.832792 4.230013 3.102882 35 H 2.161141 4.167664 3.546112 1.090867 2.735200 36 H 2.170873 4.236718 2.702651 1.093063 3.439531 37 H 2.163939 4.698979 4.014404 1.093096 2.718684 38 H 3.217230 2.403591 2.737854 3.769077 3.739952 39 H 3.742951 3.874245 2.127766 3.615116 4.931717 40 H 5.151445 5.082650 3.426008 5.639102 6.461147 41 H 5.616612 5.716586 3.426120 5.377861 7.018623 42 H 5.077125 2.872910 3.899621 6.379122 5.602056 43 H 4.946339 5.438187 7.182978 5.796192 3.496994 44 H 6.482403 4.455074 5.010482 7.271745 6.979130 45 H 6.352352 6.865289 8.598274 6.900669 4.858528 46 H 4.548555 5.164799 6.182676 4.602056 3.699438 47 H 8.294705 8.709981 10.413201 8.642014 6.871815 48 H 7.030914 7.466442 8.549218 6.963432 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630009 6.807178 0.000000 19 C 1.384363 2.782145 7.988795 0.000000 20 C 2.756790 1.390762 8.141354 2.423641 0.000000 21 C 3.714413 4.289723 6.801768 4.473735 4.969017 22 C 6.646067 7.284087 1.372708 7.997427 8.548291 23 C 2.368036 2.386079 8.637660 1.386769 1.385813 24 C 7.901097 7.784277 1.469616 9.252410 9.152957 25 C 4.857969 4.332340 7.233989 5.526181 5.056868 26 C 9.115676 9.143699 2.510216 10.480823 10.508666 27 C 8.093078 7.557332 2.478432 9.395463 8.929853 28 C 10.307759 10.134309 3.778591 11.665641 11.512530 29 C 9.412038 8.723537 3.757901 10.697290 10.085676 30 C 10.446928 9.952366 4.270877 11.770322 11.326913 31 C 11.791075 11.168583 5.700056 13.099992 12.533398 32 H 2.737665 3.837116 4.307424 3.962275 4.801896 33 H 4.133947 4.488783 3.596666 5.466076 5.744832 34 H 2.891820 4.132064 4.747566 4.171621 5.127131 35 H 4.570465 3.837334 4.077917 5.591381 4.993575 36 H 3.384762 2.985128 5.338995 4.164527 3.833074 37 H 4.554599 4.616768 4.296713 5.514032 5.563901 38 H 4.020755 2.915576 4.908682 5.078327 4.234399 39 H 3.349589 1.084259 6.596224 3.866306 2.150505 40 H 2.152655 3.865446 8.640548 1.083350 3.409542 41 H 3.840760 2.165719 8.911886 3.398744 1.084071 42 H 3.636423 4.776048 7.073127 4.322395 5.333910 43 H 7.563850 8.323447 2.218187 8.904286 9.574157 44 H 5.746580 4.884018 7.942180 6.309429 5.514149 45 H 9.242915 9.538827 2.743591 10.610034 10.877453 46 H 7.324405 6.592446 2.662020 8.582383 7.954141 47 H 11.242295 11.166725 4.655877 12.608761 12.543519 48 H 9.749164 8.803120 4.626057 10.979856 10.132390 21 22 23 24 25 21 C 0.000000 22 C 6.856622 0.000000 23 C 5.027897 8.836934 0.000000 24 C 7.787440 2.539048 9.789189 0.000000 25 C 2.085868 7.650961 5.590511 7.917918 0.000000 26 C 8.848130 3.031419 11.092076 1.401956 9.051559 27 C 7.923683 3.772246 9.741362 1.401714 7.697064 28 C 9.877370 4.413750 12.193216 2.423510 9.866065 29 C 9.055715 4.954799 10.973656 2.423491 8.635189 30 C 9.976588 5.219107 12.145581 2.801504 9.681315 31 C 11.199364 6.624803 13.414724 4.230703 10.752710 32 H 4.928895 4.214642 4.827464 5.685281 6.023749 33 H 3.209973 3.808733 6.128323 4.610703 3.867729 34 H 2.647307 4.569330 5.117021 6.005632 4.132810 35 H 6.379157 4.855177 5.742083 4.875779 6.502385 36 H 6.126872 5.779575 4.328560 6.383509 6.555506 37 H 6.988788 4.638184 5.938273 5.353275 7.576500 38 H 3.680181 5.649351 5.132898 5.589736 3.148862 39 H 4.686687 7.264700 3.374555 7.403908 4.290612 40 H 4.977113 8.498071 2.161358 9.968096 6.266640 41 H 5.762173 9.422126 2.143135 9.827697 5.533400 42 H 1.081279 6.921048 5.115333 8.175782 3.145668 43 H 7.592585 1.080552 9.807619 2.948252 8.455351 44 H 3.131122 8.473473 6.180148 8.485049 1.081269 45 H 9.019552 2.736431 11.338948 2.163181 9.450083 46 H 7.300147 4.031004 8.831039 2.144392 6.966584 47 H 10.741989 5.077026 13.186276 3.407542 10.790512 48 H 9.367884 5.896310 11.124340 3.407547 8.717679 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717378 3.719227 2.451973 2.453296 1.429200 32 H 6.807104 6.131718 8.072742 7.510000 8.386001 33 H 5.703841 4.896904 6.796934 6.133240 6.987182 34 H 7.040982 6.451428 8.255457 7.757347 8.577471 35 H 6.207852 4.664871 7.145778 5.849064 6.997456 36 H 7.674455 6.346984 8.729941 7.584130 8.696120 37 H 6.505757 5.547715 7.602085 6.796625 7.734537 38 H 6.919738 5.225792 7.767036 6.298252 7.501608 39 H 8.792638 6.997608 9.675234 8.071272 9.359612 40 H 11.137695 10.219864 12.371593 11.549135 12.566175 41 H 11.208166 9.474956 12.139385 10.552933 11.846577 42 H 9.168390 8.474688 10.279069 9.663597 10.509826 43 H 2.925932 4.318184 4.261152 5.319276 5.301288 44 H 9.617410 8.113542 10.319603 8.928828 10.008113 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302569 3.269918 0.000000 34 H 9.937662 2.607886 1.781051 0.000000 35 H 8.238924 3.058901 4.231633 4.727259 0.000000 36 H 9.973931 2.502293 4.707791 4.531772 1.776983 37 H 9.043386 2.480502 4.849418 4.872998 1.774873 38 H 8.666346 4.031618 2.575996 3.457050 3.462730 39 H 10.507101 4.290949 4.522606 4.588536 3.514723 40 H 13.922620 4.492902 6.144049 4.650472 6.467523 41 H 12.990127 5.778979 6.599613 6.129394 5.550838 42 H 11.779530 4.885472 3.598462 2.547987 6.810823 43 H 6.636514 5.149127 4.649638 5.350339 5.912332 44 H 10.981578 6.956381 4.760065 5.184858 7.099869 45 H 4.581506 6.841121 5.911990 7.062828 6.674335 46 H 4.600255 5.557908 4.405785 5.942743 3.805753 47 H 2.671530 8.953386 7.688248 9.097384 8.165960 48 H 2.673888 8.037975 6.623128 8.282124 6.066542 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969686 4.804740 0.000000 39 H 3.118179 4.670083 2.432359 0.000000 40 H 4.977621 6.169022 6.054523 4.949560 0.000000 41 H 4.493113 6.262721 4.787556 2.503784 4.296846 42 H 6.390123 7.160920 4.508417 5.347924 4.604107 43 H 6.817053 5.601263 6.642712 8.325655 9.336515 44 H 7.238827 8.323602 3.674287 4.678560 7.084046 45 H 7.987603 6.718165 7.449224 9.299767 11.177821 46 H 5.511963 4.933182 4.312705 5.976713 9.459310 47 H 9.717378 8.516743 8.798572 10.733981 13.276870 48 H 7.828184 7.209755 6.383707 8.044734 11.889734 41 42 43 44 45 41 H 0.000000 42 H 6.216094 0.000000 43 H 10.467248 7.585174 0.000000 44 H 5.802060 4.162224 9.279732 0.000000 45 H 11.648116 9.216792 2.267007 10.098642 0.000000 46 H 8.453405 7.915421 4.784091 7.358619 4.293677 47 H 13.191745 11.096667 4.714174 11.250898 2.456484 48 H 10.495466 10.066046 6.340641 8.891034 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757737 0.0628110 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1731870348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1327 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1459. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3307 2883. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 -0.000000032 -0.000000900 -0.000000793 2 9 0.000000067 -0.000000851 -0.000000380 3 9 0.000000080 0.000000136 -0.000000204 4 8 -0.000000054 0.000000380 0.000000044 5 7 -0.000000147 -0.000000525 0.000000776 6 7 0.000000066 0.000000097 -0.000000297 7 7 -0.000000050 0.000000211 0.000000997 8 7 0.000000053 -0.000000288 0.000001468 9 7 -0.000000085 0.000001152 0.000000296 10 6 0.000000209 -0.000000121 0.000000032 11 6 0.000000045 0.000000043 -0.000000417 12 6 -0.000000021 -0.000000426 0.000000327 13 6 0.000000006 0.000000052 -0.000000353 14 6 0.000000204 0.000000148 -0.000001025 15 6 0.000000210 -0.000000497 -0.000000433 16 6 -0.000000086 -0.000000554 0.000000166 17 6 -0.000000102 0.000000480 -0.000000119 18 6 -0.000000185 -0.000000294 -0.000000545 19 6 0.000000149 -0.000000366 -0.000000193 20 6 -0.000000111 0.000000479 0.000000038 21 6 -0.000000163 -0.000000768 0.000001210 22 6 0.000000286 -0.000000823 -0.000000392 23 6 0.000000034 0.000000161 -0.000000547 24 6 0.000000124 0.000000072 -0.000000192 25 6 -0.000000519 -0.000000170 0.000001551 26 6 0.000000234 -0.000000201 -0.000000303 27 6 0.000000003 0.000000660 -0.000000241 28 6 -0.000000041 0.000000127 -0.000000180 29 6 0.000000134 0.000000805 0.000000191 30 6 0.000000047 0.000000653 -0.000000067 31 6 -0.000000391 0.000000795 0.000000270 32 1 0.000000124 -0.000000434 -0.000000712 33 1 -0.000000056 -0.000000442 0.000000467 34 1 -0.000000040 -0.000000931 0.000000226 35 1 0.000000083 0.000000659 -0.000000738 36 1 0.000000119 0.000000433 -0.000000944 37 1 0.000000151 0.000000241 -0.000001266 38 1 -0.000000079 0.000000470 0.000000576 39 1 -0.000000014 0.000000776 0.000000154 40 1 0.000000056 -0.000000736 -0.000000382 41 1 -0.000000029 0.000000878 0.000000025 42 1 -0.000000160 -0.000001052 0.000001023 43 1 0.000000175 -0.000001015 -0.000000492 44 1 -0.000000248 0.000000226 0.000001799 45 1 0.000000065 -0.000000589 -0.000000414 46 1 -0.000000009 0.000000691 -0.000000032 47 1 0.000000003 -0.000000063 -0.000000192 48 1 -0.000000108 0.000001221 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001799 RMS 0.000000518 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 0.000000067 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 9.09D-12 DEPred=-1.90D-11 R=-4.79D-01 Trust test=-4.79D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-7.37304050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390897D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 -0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 0.00000 0.00000 -0.00000 -0.00000 3.13049 D112 -0.00704 0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 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 0.000052 0.000004 NO Predicted change in Energy=-2.594491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740237 -1.726739 2.571932 2 9 0 -3.562983 -1.071729 1.753732 3 9 0 -7.004194 -1.083817 -1.411492 4 8 0 -0.860877 0.258417 -1.269413 5 7 0 -2.103432 2.031829 0.710577 6 7 0 1.541891 -1.033035 0.241345 7 7 0 -1.798949 2.729491 -0.403097 8 7 0 -3.482858 3.731130 0.711413 9 7 0 8.620897 0.986245 -1.665582 10 6 0 -1.547673 -0.221137 -0.144941 11 6 0 -0.889171 -1.576774 0.259132 12 6 0 -1.407272 0.798712 1.007973 13 6 0 -3.027267 -0.455961 -0.471874 14 6 0 -0.801487 -2.524482 -0.938165 15 6 0 0.471838 -1.400773 0.874598 16 6 0 -3.961825 -0.867181 0.477996 17 6 0 -3.505990 -0.269881 -1.770081 18 6 0 2.641009 -0.979585 1.066897 19 6 0 -5.299327 -1.084662 0.194710 20 6 0 -4.839767 -0.476105 -2.105833 21 6 0 -3.110393 2.639884 1.357013 22 6 0 2.392176 -1.322886 2.372483 23 6 0 -5.716760 -0.880292 -1.111854 24 6 0 3.933570 -0.568407 0.501219 25 6 0 -2.655833 3.736681 -0.357996 26 6 0 5.117448 -0.612714 1.250854 27 6 0 3.990419 -0.117229 -0.824680 28 6 0 6.322799 -0.213579 0.698917 29 6 0 5.191536 0.283520 -1.386915 30 6 0 6.367414 0.238950 -0.627052 31 6 0 7.609973 0.651036 -1.200502 32 1 0 -1.538715 -2.019649 1.021257 33 1 0 -0.345888 1.022458 1.144160 34 1 0 -1.815369 0.405583 1.939291 35 1 0 -0.137770 -2.107005 -1.696573 36 1 0 -1.789403 -2.680589 -1.379118 37 1 0 -0.406971 -3.493566 -0.621790 38 1 0 -1.036867 1.216789 -1.329817 39 1 0 -2.794844 0.038102 -2.528392 40 1 0 -5.988628 -1.401945 0.967913 41 1 0 -5.200521 -0.328857 -3.117457 42 1 0 -3.527663 2.261449 2.279963 43 1 0 3.074635 -1.355153 3.209622 44 1 0 -2.674792 4.499366 -1.124218 45 1 0 5.104020 -0.969970 2.275520 46 1 0 3.073656 -0.085944 -1.403038 47 1 0 7.234550 -0.252395 1.285446 48 1 0 5.227022 0.633215 -2.413307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429017 0.000000 3 F 8.732539 4.675545 0.000000 4 O 4.610894 4.267326 6.289843 0.000000 5 N 5.067340 3.584764 6.182871 2.934159 0.000000 6 N 2.560373 5.324336 8.704598 3.118258 4.785599 7 N 5.929271 4.713067 6.530908 2.781491 1.348967 8 N 7.147335 4.915313 6.331686 4.781024 2.188708 9 N 9.349953 12.820839 15.763668 9.517916 11.034067 10 C 3.857820 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358263 2.388551 3.834090 12 C 3.665469 2.949881 6.381479 2.403529 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905298 14 C 3.915877 4.121003 6.385384 2.803173 5.017308 15 C 1.749067 4.142576 7.824177 3.020898 4.294378 16 C 5.218505 1.352190 3.587912 3.733133 3.451372 17 C 6.245475 3.614342 3.609503 2.743426 3.663154 18 C 2.536987 6.242576 9.959077 4.387960 5.630745 19 C 6.522252 2.333582 2.342320 4.862854 4.493592 20 C 7.387964 4.108672 2.352906 4.131669 4.659337 21 C 5.947334 3.760093 6.057414 4.198788 1.342230 22 C 1.712245 5.992484 10.132493 5.132863 5.850345 23 C 7.481950 3.589845 1.337420 4.990098 4.985764 24 C 3.978311 7.617115 11.115701 5.177403 6.576508 25 C 7.068715 5.329458 6.576876 4.018814 2.086508 26 C 4.705983 8.707093 12.419510 6.546066 7.708866 27 C 4.969022 8.038231 11.052609 4.886100 6.641572 28 C 6.079707 9.978865 13.521091 7.463398 8.720285 29 C 6.287104 9.399041 12.272166 6.053606 7.789263 30 C 6.764803 10.295572 13.459754 7.256804 8.761216 31 C 8.190137 11.684621 14.718292 8.480224 9.995452 32 H 2.772005 2.352177 6.055206 3.300942 4.102426 33 H 3.282725 3.886760 7.436451 2.583468 2.072628 34 H 3.387943 2.295874 6.353737 3.350895 2.058493 35 H 4.374429 4.970763 6.948091 2.510094 5.175726 36 H 4.787453 3.943192 5.453877 3.084146 5.164525 37 H 3.825915 4.633445 7.067806 3.834426 5.931540 38 H 5.200587 4.596396 6.395972 0.976268 2.442347 39 H 6.451726 4.489805 4.497199 2.318144 3.865735 40 H 6.925027 2.571052 2.606559 5.835774 5.191510 41 H 8.343611 5.192483 2.594902 4.753175 5.460645 42 H 5.848578 3.374647 6.074859 4.870519 2.131697 43 H 2.448293 6.801318 11.091038 6.176862 6.673025 44 H 8.005519 6.333133 7.070939 4.614869 3.127565 45 H 4.438825 8.683293 12.657641 7.046665 7.962865 46 H 4.892590 7.414981 10.127136 3.951834 5.979512 47 H 6.782687 10.838696 14.515736 8.504362 9.630476 48 H 7.110080 9.875993 12.391710 6.205762 8.090138 6 7 8 9 10 6 N 0.000000 7 N 5.072783 0.000000 8 N 6.940198 2.254099 0.000000 9 N 7.604354 10.639830 12.636669 0.000000 10 C 3.217733 2.972539 4.483157 10.352292 0.000000 11 C 2.491191 4.450860 5.924999 10.035686 1.560337 12 C 3.555359 2.423311 3.604869 10.380137 1.545644 13 C 4.660355 3.414762 4.374867 11.797654 1.533371 14 C 3.017794 5.374520 7.003110 10.081452 2.547822 15 C 1.296632 4.883448 6.480948 8.863269 2.551358 16 C 5.511297 4.288403 4.629077 12.897868 2.575568 17 C 5.487198 3.711989 4.708124 12.192218 2.545282 18 C 1.375665 5.969200 7.734271 6.862215 4.425929 19 C 6.841572 5.211313 5.172851 14.195844 3.864705 20 C 6.822388 4.735159 5.242032 13.547021 3.840311 21 C 6.031484 2.196794 1.321494 12.226765 3.589345 22 C 2.312736 6.456867 7.925797 7.773997 4.803508 23 C 7.385289 5.374208 5.438734 14.469243 4.330207 24 C 2.450213 6.675005 8.575174 5.392867 5.530113 25 C 6.382029 1.323146 1.351902 11.680724 4.115547 26 C 3.739035 7.857635 9.650142 4.830779 6.820954 27 C 2.823189 6.465163 8.545134 4.833850 5.580619 28 C 4.872162 8.708553 10.569380 3.508802 7.915585 29 C 4.207666 7.471115 9.567346 3.511695 6.871253 30 C 5.065346 8.540634 10.536350 2.591367 7.943092 31 C 6.460390 9.668694 11.670189 1.162168 9.259448 32 H 3.327432 4.964961 6.078418 10.930335 2.143536 33 H 2.933230 2.723849 4.167105 9.396765 2.156988 34 H 4.027883 3.299636 3.917584 11.056579 2.192821 35 H 2.780323 5.274873 7.146456 9.288886 2.819909 36 H 4.054362 5.497425 6.953291 11.040929 2.762342 37 H 3.255345 6.380585 7.964593 10.132158 3.498196 38 H 3.765667 1.930763 4.058498 9.666349 1.931964 39 H 5.256048 3.571030 4.960660 11.487496 2.702494 40 H 7.574478 6.041676 5.717791 15.035857 4.728090 41 H 7.565550 5.319017 5.839016 13.959551 4.710707 42 H 6.380437 3.225884 2.149958 12.836705 3.995466 43 H 3.356149 7.313541 8.666720 7.746663 5.822785 44 H 7.088910 2.102278 2.147719 11.841778 4.951012 45 H 4.102513 8.277197 9.913691 5.632716 7.117894 46 H 2.438704 5.715666 7.875839 5.656007 4.791426 47 H 5.840027 9.661622 11.448180 3.487801 8.898002 48 H 4.837743 7.602604 9.758226 3.493153 7.195269 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522310 2.527556 0.000000 14 C 1.529497 3.898468 3.074135 0.000000 15 C 1.504035 2.895959 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394544 3.839257 4.483233 17 C 3.559974 3.641990 1.396117 3.617961 4.908805 18 C 3.670325 4.422034 5.896724 4.272910 2.218035 19 C 4.437995 4.399612 2.449868 4.856650 5.819667 20 C 4.734104 4.806555 2.440365 4.676216 6.160449 21 C 4.890744 2.532265 3.596665 6.104881 5.421441 22 C 3.911260 4.560578 6.181610 4.754337 2.436683 23 C 5.066587 5.087673 2.796963 5.185888 6.520402 24 C 4.932975 5.536281 7.029425 5.321544 3.579921 25 C 5.633359 3.472238 4.210603 6.555712 6.139630 26 C 6.163797 6.680050 8.326388 6.593971 4.726975 27 C 5.207237 5.773441 7.034709 5.363778 4.112839 28 C 7.352837 7.802194 9.426200 7.666536 5.972774 29 C 6.568497 7.038833 8.302581 6.633444 5.497893 30 C 7.532609 7.964444 9.421625 7.689376 6.300909 31 C 8.906689 9.284927 10.719479 8.994743 7.711610 32 H 1.094934 2.821456 2.624948 2.153531 2.108753 33 H 2.799006 1.093227 3.462238 4.138168 2.571651 34 H 2.758716 1.090160 2.832785 4.230011 3.102872 35 H 2.161141 4.167660 3.546129 1.090867 2.735197 36 H 2.170873 4.236716 2.702659 1.093063 3.439532 37 H 2.163939 4.698976 4.014408 1.093096 2.718688 38 H 3.217229 2.403591 2.737856 3.769072 3.739956 39 H 3.742953 3.874243 2.127765 3.615125 4.931725 40 H 5.151446 5.082649 3.426008 5.639118 6.461141 41 H 5.616618 5.716584 3.426120 5.377879 7.018631 42 H 5.077140 2.872911 3.899657 6.379148 5.602048 43 H 4.946339 5.438187 7.182978 5.796188 3.496994 44 H 6.482405 4.455074 5.010494 7.271749 6.979125 45 H 6.352352 6.865263 8.598268 6.900674 4.858527 46 H 4.548557 5.164717 6.182656 4.602098 3.699440 47 H 8.294706 8.709931 10.413189 8.642032 6.871815 48 H 7.030917 7.466351 8.549196 6.963477 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629996 6.807181 0.000000 19 C 1.384363 2.782145 7.988784 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714446 4.289749 6.801716 4.473771 4.969047 22 C 6.646057 7.284094 1.372708 7.997416 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901080 7.784277 1.469617 9.252397 9.152960 25 C 4.857987 4.332354 7.233948 5.526201 5.056883 26 C 9.115659 9.143700 2.510216 10.480809 10.508669 27 C 8.093057 7.557329 2.478433 9.395449 8.929856 28 C 10.307739 10.134309 3.778591 11.665625 11.512533 29 C 9.412014 8.723533 3.757901 10.697273 10.085679 30 C 10.446905 9.952363 4.270877 11.770305 11.326915 31 C 11.791049 11.168578 5.700055 13.099973 12.533399 32 H 2.737659 3.837112 4.307425 3.962270 4.801892 33 H 4.133946 4.488785 3.596622 5.466074 5.744832 34 H 2.891813 4.132056 4.747532 4.171613 5.127122 35 H 4.570482 3.837360 4.077923 5.591405 4.993606 36 H 3.384780 2.985136 5.339003 4.164550 3.833091 37 H 4.554603 4.616777 4.296737 5.514040 5.563913 38 H 4.020758 2.915577 4.908672 5.078329 4.234400 39 H 3.349589 1.084259 6.596232 3.866306 2.150506 40 H 2.152655 3.865446 8.640534 1.083350 3.409542 41 H 3.840761 2.165719 8.911894 3.398744 1.084071 42 H 3.636469 4.776082 7.073072 4.322445 5.333950 43 H 7.563839 8.323454 2.218187 8.904274 9.574160 44 H 5.746596 4.884029 7.942142 6.309447 5.514163 45 H 9.242900 9.538830 2.743590 10.610021 10.877457 46 H 7.324384 6.592442 2.662021 8.582370 7.954144 47 H 11.242275 11.166725 4.655877 12.608745 12.543522 48 H 9.749139 8.803114 4.626058 10.979839 10.132392 21 22 23 24 25 21 C 0.000000 22 C 6.856602 0.000000 23 C 5.027932 8.836931 0.000000 24 C 7.787357 2.539047 9.789186 0.000000 25 C 2.085868 7.650956 5.590529 7.917845 0.000000 26 C 8.848052 3.031419 11.092071 1.401956 9.051492 27 C 7.923572 3.772246 9.741358 1.401714 7.696952 28 C 9.877269 4.413749 12.193211 2.423510 9.865974 29 C 9.055585 4.954799 10.973652 2.423491 8.635056 30 C 9.976464 5.219105 12.145575 2.801503 9.681193 31 C 11.199225 6.624801 13.414717 4.230701 10.752571 32 H 4.928911 4.214641 4.827459 5.685283 6.023755 33 H 3.209963 3.808728 6.128322 4.610638 3.867729 34 H 2.647307 4.569322 5.117012 6.005582 4.132810 35 H 6.379172 4.855171 5.742112 4.875795 6.502391 36 H 6.126897 5.779574 4.328583 6.383526 6.555512 37 H 6.988803 4.638184 5.938285 5.353317 7.576505 38 H 3.680186 5.649364 5.132900 5.589710 3.148863 39 H 4.686706 7.264712 3.374555 7.403914 4.290620 40 H 4.977150 8.498056 2.161358 9.968080 6.266661 41 H 5.762200 9.422134 2.143135 9.827707 5.533414 42 H 1.081279 6.921020 5.115379 8.175697 3.145668 43 H 7.592566 1.080552 9.807614 2.948251 8.455349 44 H 3.131122 8.473470 6.180165 8.484976 1.081269 45 H 9.019495 2.736430 11.338943 2.163181 9.450042 46 H 7.300033 4.031004 8.831036 2.144392 6.966463 47 H 10.741892 5.077025 13.186271 3.407542 10.790426 48 H 9.367738 5.896310 11.124336 3.407547 8.717523 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807105 6.131721 8.072744 7.510004 8.386004 33 H 5.703788 4.896812 6.796867 6.133142 6.987095 34 H 7.040939 6.451360 8.255402 7.757272 8.577402 35 H 6.207861 4.664906 7.145795 5.849102 6.997485 36 H 7.674467 6.347012 8.729960 7.584162 8.696148 37 H 6.505790 5.547779 7.602130 6.796696 7.734597 38 H 6.919720 5.225741 7.767007 6.298194 7.501561 39 H 8.792645 6.997610 9.675240 8.071274 9.359615 40 H 11.137678 10.219847 12.371573 11.549116 12.566154 41 H 11.208176 9.474967 12.139395 10.552944 11.846588 42 H 9.168305 8.474578 10.278963 9.663469 10.509700 43 H 2.925931 4.318184 4.261150 5.319274 5.301285 44 H 9.617345 8.113428 10.319511 8.928689 10.007987 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302476 3.269917 0.000000 34 H 9.937586 2.607887 1.781051 0.000000 35 H 8.238956 3.058901 4.231621 4.727255 0.000000 36 H 9.973962 2.502296 4.707784 4.531773 1.776984 37 H 9.043452 2.480499 4.849410 4.872995 1.774874 38 H 8.666293 4.031617 2.576001 3.457049 3.462729 39 H 10.507102 4.290945 4.522608 4.588529 3.514747 40 H 13.922597 4.492898 6.144047 4.650465 6.467545 41 H 12.990138 5.778976 6.599614 6.129385 5.550872 42 H 11.779389 4.885495 3.598450 2.547989 6.810844 43 H 6.636511 5.149126 4.649639 5.350334 5.912324 44 H 10.981432 6.956385 4.760066 5.184858 7.099873 45 H 4.581505 6.841121 5.911957 7.062800 6.674334 46 H 4.600254 5.557912 4.405684 5.942670 3.805799 47 H 2.671529 8.953388 7.688189 9.097334 8.165973 48 H 2.673887 8.037979 6.623021 8.282041 6.066589 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969673 4.804739 0.000000 39 H 3.118177 4.670090 2.432358 0.000000 40 H 4.977647 6.169030 6.054525 4.949560 0.000000 41 H 4.493128 6.262736 4.787557 2.503786 4.296846 42 H 6.390161 7.160942 4.508425 5.347950 4.604159 43 H 6.817051 5.601260 6.642728 8.325668 9.336498 44 H 7.238829 8.323605 3.674286 4.678567 7.084066 45 H 7.987608 6.718182 7.449219 9.299776 11.177804 46 H 5.511996 4.933254 4.312641 5.976713 9.459295 47 H 9.717395 8.516782 8.798547 10.733988 13.276850 48 H 7.828222 7.209835 6.383636 8.044733 11.889715 41 42 43 44 45 41 H 0.000000 42 H 6.216131 0.000000 43 H 10.467255 7.585145 0.000000 44 H 5.802073 4.162224 9.279735 0.000000 45 H 11.648125 9.216727 2.267006 10.098603 0.000000 46 H 8.453416 7.915312 4.784090 7.358496 4.293678 47 H 13.191755 11.096563 4.714172 11.250812 2.456485 48 H 10.495478 10.065905 6.340639 8.890868 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757724 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741236518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1634 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3453 3148. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000245 -0.000001036 -0.000000422 2 9 0.000000138 -0.000000922 -0.000000152 3 9 0.000000055 0.000000127 -0.000000294 4 8 -0.000000051 0.000000476 0.000000266 5 7 -0.000000023 -0.000000275 0.000000883 6 7 -0.000000023 -0.000000157 -0.000000374 7 7 -0.000000368 -0.000000077 0.000001114 8 7 -0.000000534 -0.000000714 0.000001548 9 7 -0.000000084 0.000001116 0.000000244 10 6 -0.000000133 0.000000049 -0.000000084 11 6 0.000000186 -0.000000366 -0.000000677 12 6 -0.000000015 -0.000000565 0.000000419 13 6 0.000000108 -0.000000023 0.000000181 14 6 0.000000069 0.000000513 -0.000000801 15 6 0.000000060 -0.000000041 -0.000000690 16 6 0.000000148 -0.000000282 -0.000000651 17 6 -0.000000016 0.000000449 0.000000019 18 6 0.000000292 -0.000000200 -0.000000371 19 6 -0.000000117 -0.000000413 -0.000000446 20 6 0.000000100 0.000000545 -0.000000123 21 6 -0.000000196 -0.000000533 0.000001042 22 6 -0.000000039 -0.000000691 -0.000000586 23 6 -0.000000006 0.000000012 0.000000117 24 6 -0.000000058 0.000000002 -0.000000313 25 6 0.000000198 0.000000078 0.000001515 26 6 -0.000000133 -0.000000160 -0.000000263 27 6 -0.000000013 0.000000422 0.000000118 28 6 0.000000125 0.000000116 -0.000000202 29 6 -0.000000165 0.000000857 -0.000000036 30 6 -0.000000093 0.000000580 0.000000110 31 6 0.000000139 0.000000958 0.000000122 32 1 0.000000108 -0.000000548 -0.000000686 33 1 -0.000000062 -0.000000478 0.000000395 34 1 0.000000036 -0.000000760 0.000000226 35 1 0.000000075 0.000000592 -0.000000764 36 1 0.000000125 0.000000395 -0.000000971 37 1 0.000000227 0.000000169 -0.000001305 38 1 -0.000000117 0.000000409 0.000000477 39 1 -0.000000078 0.000000810 0.000000052 40 1 0.000000138 -0.000000705 -0.000000409 41 1 -0.000000033 0.000000880 -0.000000014 42 1 -0.000000032 -0.000001119 0.000000905 43 1 0.000000102 -0.000001086 -0.000000518 44 1 -0.000000334 0.000000306 0.000001796 45 1 0.000000110 -0.000000571 -0.000000395 46 1 -0.000000029 0.000000729 -0.000000044 47 1 0.000000034 -0.000000084 -0.000000164 48 1 -0.000000061 0.000001215 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001796 RMS 0.000000518 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 0.000000061 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= 1.14D-11 DEPred=-2.59D-11 R=-4.38D-01 Trust test=-4.38D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-6.31994769D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 0.00000 0.00000 0.00000 0.00000 1.94474 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 -0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18966 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 -0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05250 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 -0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92267 0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A59 2.25213 -0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 A61 2.08619 -0.00000 0.00000 -0.00000 -0.00000 2.08619 A62 2.12735 -0.00000 0.00000 -0.00000 -0.00000 2.12735 A63 2.12710 0.00000 0.00000 0.00000 0.00000 2.12710 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A66 2.00426 -0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A68 2.15643 -0.00000 0.00000 -0.00000 -0.00000 2.15643 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A71 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A72 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 -0.00000 0.00000 -0.00000 -0.00000 2.10384 A75 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A76 2.10118 -0.00000 0.00000 -0.00000 -0.00000 2.10118 A77 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D2 3.12695 -0.00000 0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D4 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D5 -2.79237 -0.00000 0.00000 -0.00001 -0.00001 -2.79238 D6 -0.71241 0.00000 0.00000 -0.00000 -0.00000 -0.71241 D7 1.41114 0.00000 0.00000 -0.00000 -0.00000 1.41114 D8 3.10118 0.00000 0.00000 -0.00001 -0.00001 3.10117 D9 0.00207 0.00000 0.00000 0.00000 0.00000 0.00208 D10 -0.99655 -0.00000 0.00000 -0.00001 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-0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.986485D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740242 -1.726677 2.571948 2 9 0 -3.562994 -1.071738 1.753722 3 9 0 -7.004171 -1.083850 -1.411539 4 8 0 -0.860872 0.258460 -1.269384 5 7 0 -2.103473 2.031835 0.710608 6 7 0 1.541902 -1.033022 0.241348 7 7 0 -1.798986 2.729516 -0.403053 8 7 0 -3.482949 3.731097 0.711430 9 7 0 8.620930 0.986142 -1.665625 10 6 0 -1.547675 -0.221113 -0.144924 11 6 0 -0.889161 -1.576747 0.259140 12 6 0 -1.407295 0.798728 1.008000 13 6 0 -3.027262 -0.455950 -0.471874 14 6 0 -0.801470 -2.524447 -0.938163 15 6 0 0.471847 -1.400740 0.874607 16 6 0 -3.961824 -0.867187 0.477983 17 6 0 -3.505973 -0.269868 -1.770085 18 6 0 2.641020 -0.979562 1.066900 19 6 0 -5.299321 -1.084683 0.194683 20 6 0 -4.839744 -0.476107 -2.105852 21 6 0 -3.110466 2.639855 1.357028 22 6 0 2.392183 -1.322835 2.372493 23 6 0 -5.716743 -0.880310 -1.111885 24 6 0 3.933585 -0.568408 0.501214 25 6 0 -2.655897 3.736683 -0.357959 26 6 0 5.117462 -0.612708 1.250850 27 6 0 3.990439 -0.117261 -0.824695 28 6 0 6.322817 -0.213599 0.698904 29 6 0 5.191560 0.283463 -1.386940 30 6 0 6.367438 0.238898 -0.627076 31 6 0 7.610002 0.650956 -1.200536 32 1 0 -1.538702 -2.019634 1.021262 33 1 0 -0.345915 1.022489 1.144194 34 1 0 -1.815390 0.405587 1.939314 35 1 0 -0.137761 -2.106957 -1.696571 36 1 0 -1.789386 -2.680565 -1.379112 37 1 0 -0.406939 -3.493527 -0.621796 38 1 0 -1.036875 1.216830 -1.329783 39 1 0 -2.794824 0.038129 -2.528387 40 1 0 -5.988626 -1.401979 0.967876 41 1 0 -5.200489 -0.328857 -3.117479 42 1 0 -3.527746 2.261397 2.279964 43 1 0 3.074641 -1.355093 3.209632 44 1 0 -2.674861 4.499376 -1.124173 45 1 0 5.104031 -0.969940 2.275525 46 1 0 3.073676 -0.085981 -1.403054 47 1 0 7.234568 -0.252412 1.285434 48 1 0 5.227049 0.633133 -2.413340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429027 0.000000 3 F 8.732545 4.675546 0.000000 4 O 4.610875 4.267325 6.289843 0.000000 5 N 5.067318 3.584753 6.182867 2.934159 0.000000 6 N 2.560374 5.324354 8.704596 3.118263 4.785637 7 N 5.929247 4.713060 6.530908 2.781494 1.348967 8 N 7.147318 4.915283 6.331644 4.781016 2.188708 9 N 9.349954 12.820874 15.763667 9.517936 11.034164 10 C 3.857807 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104544 6.358260 2.388550 3.834090 12 C 3.665449 2.949879 6.381481 2.403527 1.446949 13 C 5.007363 2.370545 4.134372 2.416536 2.905293 14 C 3.915890 4.120998 6.385367 2.803178 5.017307 15 C 1.749068 4.142587 7.824176 3.020891 4.294385 16 C 5.218509 1.352190 3.587912 3.733132 3.451364 17 C 6.245469 3.614341 3.609503 2.743427 3.663152 18 C 2.536987 6.242596 9.959079 4.387958 5.630779 19 C 6.522260 2.333582 2.342320 4.862854 4.493585 20 C 7.387962 4.108671 2.352906 4.131669 4.659334 21 C 5.947318 3.760063 6.057382 4.198780 1.342230 22 C 1.712244 5.992501 10.132497 5.132848 5.850351 23 C 7.481953 3.589845 1.337420 4.990099 4.985759 24 C 3.978312 7.617139 11.115701 5.177408 6.576563 25 C 7.068693 5.329441 6.576858 4.018812 2.086508 26 C 4.705983 8.707118 12.419512 6.546067 7.708915 27 C 4.969022 8.038259 11.052607 4.886116 6.641652 28 C 6.079707 9.978893 13.521092 7.463404 8.720349 29 C 6.287104 9.399071 12.272164 6.053625 7.789353 30 C 6.764804 10.295603 13.459754 7.256818 8.761299 31 C 8.190138 11.684654 14.718292 8.480242 9.995544 32 H 2.772009 2.352182 6.055210 3.300943 4.102423 33 H 3.282702 3.886761 7.436452 2.583463 2.072628 34 H 3.387924 2.295877 6.353746 3.350894 2.058493 35 H 4.374443 4.970756 6.948063 2.510094 5.175725 36 H 4.787462 3.943179 5.453855 3.084160 5.164523 37 H 3.825936 4.633447 7.067794 3.834427 5.931539 38 H 5.200565 4.596393 6.395970 0.976267 2.442348 39 H 6.451716 4.489805 4.497198 2.318146 3.865736 40 H 6.925038 2.571051 2.606560 5.835773 5.191501 41 H 8.343607 5.192482 2.594902 4.753175 5.460644 42 H 5.848565 3.374606 6.074817 4.870508 2.131696 43 H 2.448292 6.801336 11.091044 6.176845 6.673026 44 H 8.005496 6.333117 7.070920 4.614869 3.127565 45 H 4.438825 8.683315 12.657645 7.046660 7.962898 46 H 4.892590 7.415008 10.127133 3.951858 5.979598 47 H 6.782687 10.838724 14.515738 8.504366 9.630536 48 H 7.110080 9.876024 12.391707 6.205788 8.090240 6 7 8 9 10 6 N 0.000000 7 N 5.072818 0.000000 8 N 6.940240 2.254099 0.000000 9 N 7.604354 10.639929 12.636813 0.000000 10 C 3.217746 2.972541 4.483145 10.352319 0.000000 11 C 2.491190 4.450864 5.924990 10.035684 1.560337 12 C 3.555394 2.423311 3.604869 10.380206 1.545644 13 C 4.660361 3.414761 4.374839 11.797671 1.533370 14 C 3.017779 5.374524 7.003093 10.081421 2.547822 15 C 1.296631 4.883453 6.480955 8.863269 2.551358 16 C 5.511307 4.288399 4.629042 12.897890 2.575567 17 C 5.487195 3.711992 4.708096 12.192221 2.545281 18 C 1.375665 5.969227 7.734317 6.862216 4.425938 19 C 6.841578 5.211310 5.172811 14.195860 3.864704 20 C 6.822383 4.735161 5.241997 13.547018 3.840310 21 C 6.031526 2.196794 1.321494 12.226891 3.589334 22 C 2.312736 6.456865 7.925814 7.773998 4.803505 23 C 7.385289 5.374208 5.438694 14.469248 4.330206 24 C 2.450213 6.675056 8.575249 5.392867 5.530128 25 C 6.382066 1.323146 1.351902 11.680851 4.115543 26 C 3.739035 7.857678 9.650216 4.830780 6.820966 27 C 2.823189 6.465243 8.545236 4.833850 5.580643 28 C 4.872162 8.708613 10.569476 3.508803 7.915601 29 C 4.207666 7.471208 9.567467 3.511695 6.871279 30 C 5.065346 8.540717 10.536468 2.591367 7.943115 31 C 6.460390 9.668787 11.670322 1.162168 9.259474 32 H 3.327430 4.964962 6.078404 10.930332 2.143537 33 H 2.933276 2.723845 4.167112 9.396845 2.156988 34 H 4.027915 3.299636 3.917584 11.056645 2.192823 35 H 2.780312 5.274877 7.146441 9.288858 2.819906 36 H 4.054352 5.497432 6.953267 11.040901 2.762345 37 H 3.255317 6.380589 7.964579 10.132099 3.498197 38 H 3.765684 1.930768 4.058493 9.666395 1.931964 39 H 5.256043 3.571037 4.960639 11.487493 2.702495 40 H 7.574486 6.041671 5.717749 15.035876 4.728089 41 H 7.565541 5.319021 5.838983 13.959539 4.710706 42 H 6.380477 3.225883 2.149958 12.836833 3.995450 43 H 3.356148 7.313533 8.666737 7.746666 5.822780 44 H 7.088947 2.102278 2.147719 11.841912 4.951009 45 H 4.102513 8.277222 9.913746 5.632717 7.117900 46 H 2.438703 5.715756 7.875941 5.656007 4.791454 47 H 5.840027 9.661676 11.448274 3.487802 8.898016 48 H 4.837742 7.602714 9.758362 3.493153 7.195299 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074126 0.000000 15 C 1.504035 2.895967 3.866445 2.483986 0.000000 16 C 3.161111 3.095450 1.394543 3.839247 4.483238 17 C 3.559971 3.641991 1.396117 3.617949 4.908800 18 C 3.670325 4.422062 5.896729 4.272901 2.218035 19 C 4.437994 4.399613 2.449868 4.856637 5.819671 20 C 4.734100 4.806556 2.440365 4.676200 6.160444 21 C 4.890735 2.532265 3.596640 6.104866 5.421449 22 C 3.911260 4.560581 6.181610 4.754338 2.436683 23 C 5.066585 5.087674 2.796963 5.185872 6.520402 24 C 4.932974 5.536324 7.029434 5.321526 3.579920 25 C 5.633357 3.472238 4.210590 6.555706 6.139635 26 C 6.163796 6.680088 8.326396 6.593958 4.726975 27 C 5.207235 5.773503 7.034722 5.363749 4.112838 28 C 7.352836 7.802242 9.426210 7.666517 5.972774 29 C 6.568495 7.038900 8.302596 6.633413 5.497893 30 C 7.532608 7.964505 9.421639 7.689349 6.300909 31 C 8.906688 9.284993 10.719495 8.994714 7.711610 32 H 1.094934 2.821454 2.624952 2.153531 2.108754 33 H 2.799012 1.093227 3.462237 4.138176 2.571663 34 H 2.758719 1.090160 2.832791 4.230013 3.102881 35 H 2.161141 4.167663 3.546113 1.090867 2.735200 36 H 2.170873 4.236717 2.702652 1.093063 3.439531 37 H 2.163939 4.698978 4.014404 1.093096 2.718684 38 H 3.217230 2.403591 2.737854 3.769076 3.739953 39 H 3.742951 3.874245 2.127766 3.615116 4.931718 40 H 5.151446 5.082649 3.426008 5.639105 6.461146 41 H 5.616613 5.716586 3.426120 5.377862 7.018624 42 H 5.077127 2.872910 3.899625 6.379124 5.602055 43 H 4.946339 5.438187 7.182978 5.796192 3.496994 44 H 6.482404 4.455074 5.010483 7.271745 6.979130 45 H 6.352352 6.865287 8.598274 6.900668 4.858528 46 H 4.548555 5.164783 6.182671 4.602065 3.699439 47 H 8.294705 8.709974 10.413199 8.642016 6.871815 48 H 7.030914 7.466425 8.549213 6.963441 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630008 6.807178 0.000000 19 C 1.384363 2.782145 7.988794 0.000000 20 C 2.756790 1.390762 8.141354 2.423641 0.000000 21 C 3.714415 4.289726 6.801761 4.473737 4.969020 22 C 6.646066 7.284088 1.372708 7.997426 8.548292 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901094 7.784276 1.469616 9.252408 9.152956 25 C 4.857970 4.332341 7.233984 5.526181 5.056868 26 C 9.115674 9.143698 2.510216 10.480821 10.508666 27 C 8.093074 7.557330 2.478432 9.395460 8.929852 28 C 10.307756 10.134308 3.778591 11.665639 11.512530 29 C 9.412033 8.723534 3.757900 10.697286 10.085675 30 C 10.446924 9.952364 4.270877 11.770319 11.326912 31 C 11.791070 11.168581 5.700056 13.099988 12.533397 32 H 2.737665 3.837115 4.307424 3.962275 4.801895 33 H 4.133947 4.488783 3.596660 5.466076 5.744831 34 H 2.891819 4.132063 4.747561 4.171620 5.127130 35 H 4.570467 3.837336 4.077918 5.591385 4.993578 36 H 3.384764 2.985128 5.338996 4.164530 3.833076 37 H 4.554600 4.616769 4.296716 5.514034 5.563902 38 H 4.020755 2.915576 4.908680 5.078327 4.234398 39 H 3.349589 1.084259 6.596224 3.866306 2.150505 40 H 2.152655 3.865446 8.640546 1.083350 3.409542 41 H 3.840760 2.165719 8.911886 3.398743 1.084071 42 H 3.636427 4.776052 7.073119 4.322399 5.333914 43 H 7.563849 8.323448 2.218187 8.904285 9.574157 44 H 5.746579 4.884019 7.942176 6.309428 5.514149 45 H 9.242913 9.538827 2.743591 10.610033 10.877453 46 H 7.324401 6.592443 2.662020 8.582380 7.954140 47 H 11.242292 11.166724 4.655877 12.608759 12.543519 48 H 9.749159 8.803117 4.626057 10.979852 10.132388 21 22 23 24 25 21 C 0.000000 22 C 6.856620 0.000000 23 C 5.027900 8.836934 0.000000 24 C 7.787428 2.539047 9.789188 0.000000 25 C 2.085868 7.650961 5.590511 7.917908 0.000000 26 C 8.848121 3.031419 11.092075 1.401956 9.051551 27 C 7.923665 3.772246 9.741360 1.401714 7.697045 28 C 9.877357 4.413750 12.193215 2.423510 9.866053 29 C 9.055693 4.954799 10.973655 2.423491 8.635167 30 C 9.976569 5.219106 12.145579 2.801503 9.681296 31 C 11.199343 6.624803 13.414722 4.230702 10.752689 32 H 4.928897 4.214642 4.827464 5.685282 6.023750 33 H 3.209972 3.808733 6.128323 4.610693 3.867729 34 H 2.647307 4.569329 5.117021 6.005624 4.132810 35 H 6.379159 4.855177 5.742087 4.875782 6.502385 36 H 6.126874 5.779575 4.328563 6.383512 6.555507 37 H 6.988790 4.638184 5.938275 5.353281 7.576501 38 H 3.680182 5.649353 5.132898 5.589731 3.148863 39 H 4.686689 7.264701 3.374555 7.403908 4.290613 40 H 4.977115 8.498069 2.161358 9.968094 6.266640 41 H 5.762175 9.422126 2.143135 9.827697 5.533401 42 H 1.081279 6.921044 5.115337 8.175770 3.145668 43 H 7.592583 1.080552 9.807618 2.948252 8.455351 44 H 3.131122 8.473474 6.180147 8.485039 1.081269 45 H 9.019547 2.736431 11.338948 2.163181 9.450081 46 H 7.300127 4.031004 8.831037 2.144392 6.966562 47 H 10.741977 5.077026 13.186275 3.407542 10.790501 48 H 9.367859 5.896310 11.124338 3.407547 8.717652 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717378 3.719227 2.451973 2.453296 1.429200 32 H 6.807104 6.131719 8.072742 7.510001 8.386002 33 H 5.703834 4.896888 6.796925 6.133223 6.987167 34 H 7.040976 6.451416 8.255449 7.757334 8.577460 35 H 6.207853 4.664878 7.145780 5.849071 6.997461 36 H 7.674456 6.346989 8.729944 7.584136 8.696125 37 H 6.505761 5.547727 7.602092 6.796638 7.734546 38 H 6.919735 5.225782 7.767031 6.298241 7.501599 39 H 8.792638 6.997606 9.675234 8.071270 9.359611 40 H 11.137693 10.219861 12.371590 11.549131 12.566172 41 H 11.208166 9.474956 12.139385 10.552933 11.846577 42 H 9.168379 8.474670 10.279055 9.663576 10.509807 43 H 2.925932 4.318184 4.261152 5.319275 5.301287 44 H 9.617403 8.113523 10.319592 8.928805 10.008094 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302554 3.269918 0.000000 34 H 9.937649 2.607886 1.781051 0.000000 35 H 8.238930 3.058901 4.231631 4.727258 0.000000 36 H 9.973936 2.502293 4.707791 4.531772 1.776983 37 H 9.043397 2.480502 4.849417 4.872998 1.774873 38 H 8.666337 4.031618 2.575996 3.457050 3.462729 39 H 10.507099 4.290948 4.522606 4.588536 3.514725 40 H 13.922616 4.492903 6.144048 4.650471 6.467526 41 H 12.990127 5.778979 6.599613 6.129393 5.550841 42 H 11.779509 4.885474 3.598461 2.547987 6.810825 43 H 6.636513 5.149127 4.649638 5.350338 5.912331 44 H 10.981556 6.956381 4.760065 5.184858 7.099870 45 H 4.581505 6.841120 5.911987 7.062826 6.674334 46 H 4.600254 5.557909 4.405766 5.942729 3.805762 47 H 2.671529 8.953386 7.688240 9.097377 8.165962 48 H 2.673887 8.037976 6.623109 8.282109 6.066551 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969684 4.804740 0.000000 39 H 3.118177 4.670083 2.432359 0.000000 40 H 4.977626 6.169024 6.054522 4.949560 0.000000 41 H 4.493114 6.262722 4.787556 2.503784 4.296846 42 H 6.390127 7.160922 4.508418 5.347928 4.604110 43 H 6.817053 5.601263 6.642714 8.325656 9.336514 44 H 7.238827 8.323602 3.674287 4.678561 7.084045 45 H 7.987603 6.718166 7.449224 9.299767 11.177819 46 H 5.511970 4.933196 4.312692 5.976710 9.459307 47 H 9.717380 8.516748 8.798568 10.733981 13.276868 48 H 7.828192 7.209770 6.383694 8.044732 11.889730 41 42 43 44 45 41 H 0.000000 42 H 6.216098 0.000000 43 H 10.467248 7.585170 0.000000 44 H 5.802060 4.162224 9.279733 0.000000 45 H 11.648117 9.216786 2.267007 10.098640 0.000000 46 H 8.453405 7.915401 4.784090 7.358597 4.293677 47 H 13.191745 11.096654 4.714174 11.250888 2.456484 48 H 10.495466 10.066022 6.340640 8.891005 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757736 0.0628111 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1734481607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2312 1077. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2311 1783. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000071 -0.000000819 -0.000000802 2 9 0.000000024 -0.000000839 -0.000000503 3 9 -0.000000024 0.000000118 -0.000000248 4 8 -0.000000009 0.000000396 0.000000058 5 7 -0.000000179 -0.000000547 0.000000825 6 7 0.000000140 0.000000160 -0.000000389 7 7 0.000000033 0.000000187 0.000001240 8 7 0.000000158 -0.000000175 0.000001559 9 7 -0.000000089 0.000001157 0.000000298 10 6 0.000000076 -0.000000117 0.000000043 11 6 -0.000000003 0.000000012 -0.000000452 12 6 -0.000000078 -0.000000384 0.000000329 13 6 -0.000000115 -0.000000006 -0.000000278 14 6 0.000000160 0.000000128 -0.000000994 15 6 0.000000086 -0.000000576 -0.000000347 16 6 0.000000017 -0.000000523 0.000000125 17 6 0.000000005 0.000000479 0.000000007 18 6 -0.000000106 -0.000000310 -0.000000305 19 6 0.000000250 -0.000000364 -0.000000125 20 6 -0.000000090 0.000000502 -0.000000044 21 6 -0.000000080 -0.000000895 0.000001052 22 6 0.000000249 -0.000000856 -0.000000462 23 6 0.000000057 0.000000144 -0.000000448 24 6 0.000000111 0.000000058 -0.000000158 25 6 -0.000000737 -0.000000168 0.000001377 26 6 0.000000210 -0.000000203 -0.000000278 27 6 -0.000000014 0.000000643 -0.000000237 28 6 -0.000000084 0.000000068 -0.000000073 29 6 0.000000045 0.000000807 0.000000126 30 6 0.000000031 0.000000630 -0.000000043 31 6 -0.000000215 0.000000853 0.000000190 32 1 0.000000152 -0.000000417 -0.000000730 33 1 -0.000000027 -0.000000449 0.000000465 34 1 -0.000000016 -0.000000920 0.000000205 35 1 0.000000114 0.000000675 -0.000000775 36 1 0.000000137 0.000000435 -0.000000937 37 1 0.000000159 0.000000238 -0.000001271 38 1 -0.000000087 0.000000465 0.000000542 39 1 -0.000000025 0.000000783 0.000000128 40 1 0.000000051 -0.000000736 -0.000000388 41 1 -0.000000047 0.000000881 -0.000000008 42 1 -0.000000151 -0.000001042 0.000000999 43 1 0.000000120 -0.000001023 -0.000000568 44 1 -0.000000245 0.000000245 0.000001804 45 1 0.000000072 -0.000000570 -0.000000446 46 1 -0.000000030 0.000000699 -0.000000052 47 1 0.000000027 -0.000000060 -0.000000182 48 1 -0.000000101 0.000001235 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001804 RMS 0.000000518 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 0.000000060 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= -3.82D-11 DEPred=-1.99D-11 R= 1.92D+00 Trust test= 1.92D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-7.06739474D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390896D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 -0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -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 0.000197 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.146381D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740236 -1.726739 2.571931 2 9 0 -3.562982 -1.071728 1.753732 3 9 0 -7.004196 -1.083817 -1.411488 4 8 0 -0.860878 0.258417 -1.269415 5 7 0 -2.103431 2.031829 0.710575 6 7 0 1.541891 -1.033035 0.241344 7 7 0 -1.798949 2.729491 -0.403099 8 7 0 -3.482857 3.731131 0.711413 9 7 0 8.620898 0.986247 -1.665580 10 6 0 -1.547674 -0.221137 -0.144942 11 6 0 -0.889171 -1.576774 0.259130 12 6 0 -1.407271 0.798712 1.007971 13 6 0 -3.027268 -0.455961 -0.471874 14 6 0 -0.801487 -2.524482 -0.938167 15 6 0 0.471838 -1.400774 0.874597 16 6 0 -3.961824 -0.867181 0.477997 17 6 0 -3.505992 -0.269882 -1.770080 18 6 0 2.641008 -0.979585 1.066897 19 6 0 -5.299327 -1.084662 0.194713 20 6 0 -4.839769 -0.476106 -2.105831 21 6 0 -3.110391 2.639885 1.357013 22 6 0 2.392176 -1.322886 2.372483 23 6 0 -5.716761 -0.880292 -1.111852 24 6 0 3.933570 -0.568407 0.501220 25 6 0 -2.655833 3.736680 -0.357998 26 6 0 5.117447 -0.612715 1.250855 27 6 0 3.990419 -0.117227 -0.824679 28 6 0 6.322799 -0.213580 0.698918 29 6 0 5.191536 0.283522 -1.386914 30 6 0 6.367414 0.238951 -0.627051 31 6 0 7.609973 0.651037 -1.200500 32 1 0 -1.538715 -2.019650 1.021255 33 1 0 -0.345886 1.022458 1.144157 34 1 0 -1.815367 0.405583 1.939290 35 1 0 -0.137769 -2.107004 -1.696574 36 1 0 -1.789403 -2.680589 -1.379120 37 1 0 -0.406971 -3.493565 -0.621792 38 1 0 -1.036868 1.216789 -1.329819 39 1 0 -2.794846 0.038101 -2.528392 40 1 0 -5.988627 -1.401945 0.967916 41 1 0 -5.200524 -0.328858 -3.117456 42 1 0 -3.527660 2.261450 2.279963 43 1 0 3.074634 -1.355154 3.209622 44 1 0 -2.674794 4.499365 -1.124220 45 1 0 5.104020 -0.969973 2.275520 46 1 0 3.073656 -0.085942 -1.403037 47 1 0 7.234550 -0.252397 1.285447 48 1 0 5.227022 0.633217 -2.413305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429015 0.000000 3 F 8.732537 4.675545 0.000000 4 O 4.610895 4.267326 6.289843 0.000000 5 N 5.067339 3.584764 6.182871 2.934159 0.000000 6 N 2.560373 5.324335 8.704599 3.118259 4.785597 7 N 5.929271 4.713067 6.530908 2.781491 1.348967 8 N 7.147334 4.915313 6.331687 4.781024 2.188708 9 N 9.349953 12.820838 15.763670 9.517918 11.034065 10 C 3.857819 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104540 6.358262 2.388551 3.834090 12 C 3.665469 2.949881 6.381479 2.403529 1.446949 13 C 5.007366 2.370545 4.134372 2.416537 2.905299 14 C 3.915877 4.121004 6.385385 2.803173 5.017308 15 C 1.749067 4.142574 7.824176 3.020899 4.294377 16 C 5.218503 1.352190 3.587912 3.733133 3.451372 17 C 6.245474 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242574 9.959077 4.387962 5.630745 19 C 6.522250 2.333582 2.342320 4.862854 4.493593 20 C 7.387963 4.108672 2.352906 4.131669 4.659338 21 C 5.947332 3.760093 6.057415 4.198788 1.342230 22 C 1.712244 5.992481 10.132492 5.132864 5.850345 23 C 7.481948 3.589845 1.337420 4.990099 4.985764 24 C 3.978311 7.617113 11.115701 5.177404 6.576507 25 C 7.068714 5.329458 6.576876 4.018814 2.086508 26 C 4.705983 8.707091 12.419510 6.546068 7.708865 27 C 4.969022 8.038230 11.052610 4.886101 6.641571 28 C 6.079707 9.978863 13.521092 7.463399 8.720284 29 C 6.287104 9.399040 12.272168 6.053607 7.789261 30 C 6.764803 10.295571 13.459755 7.256805 8.761214 31 C 8.190137 11.684620 14.718294 8.480226 9.995450 32 H 2.772005 2.352176 6.055205 3.300942 4.102427 33 H 3.282725 3.886760 7.436451 2.583468 2.072628 34 H 3.387941 2.295874 6.353737 3.350895 2.058493 35 H 4.374430 4.970764 6.948093 2.510093 5.175726 36 H 4.787453 3.943194 5.453879 3.084145 5.164525 37 H 3.825915 4.633446 7.067806 3.834425 5.931540 38 H 5.200588 4.596396 6.395972 0.976268 2.442347 39 H 6.451726 4.489805 4.497199 2.318145 3.865736 40 H 6.925024 2.571052 2.606559 5.835774 5.191510 41 H 8.343610 5.192483 2.594902 4.753175 5.460646 42 H 5.848576 3.374648 6.074861 4.870519 2.131697 43 H 2.448293 6.801315 11.091037 6.176863 6.673024 44 H 8.005519 6.333133 7.070938 4.614869 3.127565 45 H 4.438825 8.683290 12.657641 7.046667 7.962865 46 H 4.892590 7.414980 10.127138 3.951834 5.979510 47 H 6.782687 10.838694 14.515736 8.504364 9.630476 48 H 7.110079 9.875992 12.391713 6.205763 8.090136 6 7 8 9 10 6 N 0.000000 7 N 5.072782 0.000000 8 N 6.940197 2.254099 0.000000 9 N 7.604354 10.639830 12.636667 0.000000 10 C 3.217733 2.972539 4.483157 10.352292 0.000000 11 C 2.491191 4.450860 5.924999 10.035686 1.560337 12 C 3.555358 2.423311 3.604869 10.380135 1.545644 13 C 4.660355 3.414762 4.374868 11.797655 1.533371 14 C 3.017794 5.374520 7.003110 10.081453 2.547823 15 C 1.296632 4.883448 6.480947 8.863269 2.551359 16 C 5.511297 4.288403 4.629078 12.897868 2.575568 17 C 5.487199 3.711990 4.708125 12.192220 2.545282 18 C 1.375665 5.969200 7.734270 6.862216 4.425930 19 C 6.841571 5.211313 5.172852 14.195845 3.864705 20 C 6.822389 4.735159 5.242033 13.547024 3.840311 21 C 6.031483 2.196793 1.321494 12.226763 3.589345 22 C 2.312736 6.456868 7.925796 7.773997 4.803508 23 C 7.385290 5.374208 5.438735 14.469245 4.330207 24 C 2.450213 6.675005 8.575173 5.392867 5.530113 25 C 6.382028 1.323146 1.351902 11.680724 4.115547 26 C 3.739035 7.857636 9.650141 4.830780 6.820954 27 C 2.823189 6.465162 8.545132 4.833850 5.580619 28 C 4.872162 8.708553 10.569379 3.508802 7.915585 29 C 4.207666 7.471114 9.567344 3.511695 6.871253 30 C 5.065346 8.540634 10.536349 2.591367 7.943093 31 C 6.460390 9.668694 11.670187 1.162168 9.259448 32 H 3.327432 4.964962 6.078418 10.930335 2.143536 33 H 2.933228 2.723849 4.167105 9.396763 2.156988 34 H 4.027881 3.299636 3.917584 11.056577 2.192821 35 H 2.780323 5.274873 7.146456 9.288887 2.819909 36 H 4.054363 5.497424 6.953292 11.040929 2.762342 37 H 3.255346 6.380585 7.964593 10.132158 3.498196 38 H 3.765668 1.930763 4.058498 9.666350 1.931964 39 H 5.256050 3.571031 4.960661 11.487499 2.702495 40 H 7.574477 6.041676 5.717792 15.035857 4.728090 41 H 7.565551 5.319017 5.839018 13.959554 4.710707 42 H 6.380435 3.225884 2.149958 12.836702 3.995467 43 H 3.356149 7.313542 8.666720 7.746663 5.822785 44 H 7.088910 2.102278 2.147719 11.841779 4.951012 45 H 4.102513 8.277198 9.913690 5.632716 7.117894 46 H 2.438704 5.715664 7.875836 5.656007 4.791426 47 H 5.840027 9.661623 11.448180 3.487801 8.898002 48 H 4.837743 7.602603 9.758223 3.493153 7.195269 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522310 2.527556 0.000000 14 C 1.529497 3.898467 3.074136 0.000000 15 C 1.504035 2.895958 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394544 3.839258 4.483232 17 C 3.559974 3.641990 1.396117 3.617962 4.908805 18 C 3.670325 4.422033 5.896724 4.272911 2.218035 19 C 4.437995 4.399612 2.449868 4.856651 5.819666 20 C 4.734104 4.806555 2.440365 4.676217 6.160449 21 C 4.890744 2.532265 3.596665 6.104881 5.421440 22 C 3.911260 4.560577 6.181609 4.754337 2.436683 23 C 5.066587 5.087673 2.796963 5.185889 6.520402 24 C 4.932975 5.536279 7.029425 5.321544 3.579921 25 C 5.633359 3.472238 4.210603 6.555711 6.139629 26 C 6.163797 6.680049 8.326389 6.593971 4.726975 27 C 5.207237 5.773439 7.034710 5.363778 4.112839 28 C 7.352838 7.802193 9.426200 7.666536 5.972774 29 C 6.568498 7.038831 8.302582 6.633444 5.497893 30 C 7.532609 7.964443 9.421626 7.689376 6.300910 31 C 8.906689 9.284925 10.719480 8.994743 7.711610 32 H 1.094934 2.821457 2.624947 2.153531 2.108753 33 H 2.799006 1.093227 3.462237 4.138168 2.571650 34 H 2.758716 1.090160 2.832786 4.230011 3.102870 35 H 2.161141 4.167660 3.546130 1.090867 2.735198 36 H 2.170873 4.236716 2.702660 1.093063 3.439532 37 H 2.163939 4.698976 4.014408 1.093096 2.718688 38 H 3.217230 2.403591 2.737856 3.769072 3.739957 39 H 3.742953 3.874243 2.127765 3.615125 4.931726 40 H 5.151446 5.082649 3.426008 5.639120 6.461139 41 H 5.616617 5.716584 3.426120 5.377880 7.018631 42 H 5.077140 2.872911 3.899657 6.379148 5.602046 43 H 4.946339 5.438187 7.182978 5.796188 3.496994 44 H 6.482404 4.455074 5.010494 7.271748 6.979126 45 H 6.352352 6.865263 8.598269 6.900674 4.858527 46 H 4.548558 5.164714 6.182657 4.602099 3.699440 47 H 8.294706 8.709930 10.413190 8.642032 6.871815 48 H 7.030917 7.466349 8.549197 6.963478 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629995 6.807182 0.000000 19 C 1.384363 2.782145 7.988784 0.000000 20 C 2.756790 1.390762 8.141359 2.423641 0.000000 21 C 3.714447 4.289750 6.801715 4.473771 4.969048 22 C 6.646056 7.284094 1.372708 7.997415 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901079 7.784279 1.469617 9.252397 9.152962 25 C 4.857987 4.332353 7.233949 5.526200 5.056883 26 C 9.115659 9.143702 2.510216 10.480809 10.508671 27 C 8.093056 7.557331 2.478433 9.395449 8.929858 28 C 10.307738 10.134310 3.778591 11.665625 11.512535 29 C 9.412014 8.723535 3.757901 10.697274 10.085681 30 C 10.446905 9.952365 4.270877 11.770305 11.326917 31 C 11.791049 11.168581 5.700055 13.099973 12.533402 32 H 2.737658 3.837111 4.307424 3.962269 4.801891 33 H 4.133946 4.488785 3.596621 5.466074 5.744833 34 H 2.891813 4.132057 4.747530 4.171613 5.127123 35 H 4.570483 3.837362 4.077923 5.591406 4.993608 36 H 3.384781 2.985136 5.339003 4.164552 3.833091 37 H 4.554604 4.616778 4.296737 5.514041 5.563914 38 H 4.020758 2.915577 4.908674 5.078329 4.234400 39 H 3.349589 1.084259 6.596234 3.866306 2.150506 40 H 2.152655 3.865446 8.640532 1.083350 3.409542 41 H 3.840761 2.165719 8.911896 3.398744 1.084071 42 H 3.636470 4.776082 7.073069 4.322446 5.333951 43 H 7.563837 8.323454 2.218187 8.904272 9.574160 44 H 5.746595 4.884029 7.942143 6.309446 5.514163 45 H 9.242899 9.538832 2.743590 10.610020 10.877457 46 H 7.324384 6.592444 2.662021 8.582370 7.954146 47 H 11.242274 11.166727 4.655877 12.608744 12.543524 48 H 9.749139 8.803116 4.626058 10.979840 10.132395 21 22 23 24 25 21 C 0.000000 22 C 6.856601 0.000000 23 C 5.027932 8.836930 0.000000 24 C 7.787355 2.539047 9.789186 0.000000 25 C 2.085868 7.650956 5.590529 7.917845 0.000000 26 C 8.848050 3.031419 11.092072 1.401956 9.051493 27 C 7.923569 3.772246 9.741359 1.401714 7.696951 28 C 9.877268 4.413749 12.193211 2.423510 9.865975 29 C 9.055583 4.954799 10.973654 2.423491 8.635055 30 C 9.976462 5.219105 12.145577 2.801503 9.681193 31 C 11.199223 6.624801 13.414719 4.230701 10.752571 32 H 4.928911 4.214641 4.827458 5.685283 6.023755 33 H 3.209963 3.808728 6.128322 4.610636 3.867729 34 H 2.647307 4.569320 5.117012 6.005579 4.132810 35 H 6.379172 4.855171 5.742114 4.875796 6.502390 36 H 6.126898 5.779574 4.328585 6.383526 6.555512 37 H 6.988803 4.638184 5.938285 5.353317 7.576505 38 H 3.680186 5.649365 5.132900 5.589712 3.148863 39 H 4.686706 7.264713 3.374555 7.403917 4.290620 40 H 4.977150 8.498054 2.161358 9.968079 6.266660 41 H 5.762201 9.422134 2.143135 9.827709 5.533413 42 H 1.081279 6.921018 5.115380 8.175694 3.145668 43 H 7.592564 1.080552 9.807612 2.948251 8.455350 44 H 3.131122 8.473471 6.180164 8.484977 1.081269 45 H 9.019494 2.736430 11.338943 2.163181 9.450043 46 H 7.300030 4.031004 8.831037 2.144392 6.966462 47 H 10.741891 5.077025 13.186272 3.407542 10.790428 48 H 9.367736 5.896310 11.124338 3.407547 8.717521 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807105 6.131721 8.072744 7.510004 8.386004 33 H 5.703787 4.896809 6.796866 6.133139 6.987093 34 H 7.040937 6.451357 8.255400 7.757269 8.577400 35 H 6.207861 4.664906 7.145795 5.849103 6.997485 36 H 7.674467 6.347013 8.729960 7.584163 8.696148 37 H 6.505790 5.547779 7.602130 6.796696 7.734597 38 H 6.919722 5.225742 7.767009 6.298195 7.501563 39 H 8.792648 6.997613 9.675243 8.071277 9.359618 40 H 11.137676 10.219846 12.371572 11.549116 12.566154 41 H 11.208178 9.474969 12.139398 10.552948 11.846591 42 H 9.168303 8.474575 10.278960 9.663466 10.509697 43 H 2.925931 4.318183 4.261150 5.319274 5.301285 44 H 9.617347 8.113428 10.319513 8.928689 10.007988 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302474 3.269918 0.000000 34 H 9.937584 2.607888 1.781051 0.000000 35 H 8.238956 3.058901 4.231619 4.727255 0.000000 36 H 9.973962 2.502296 4.707783 4.531774 1.776984 37 H 9.043452 2.480499 4.849410 4.872995 1.774874 38 H 8.666295 4.031617 2.576001 3.457049 3.462728 39 H 10.507105 4.290944 4.522608 4.588530 3.514748 40 H 13.922597 4.492897 6.144047 4.650465 6.467546 41 H 12.990141 5.778975 6.599614 6.129386 5.550873 42 H 11.779386 4.885496 3.598450 2.547989 6.810845 43 H 6.636511 5.149125 4.649639 5.350332 5.912324 44 H 10.981433 6.956385 4.760066 5.184858 7.099873 45 H 4.581505 6.841120 5.911957 7.062799 6.674334 46 H 4.600254 5.557912 4.405680 5.942667 3.805800 47 H 2.671529 8.953388 7.688188 9.097332 8.165973 48 H 2.673887 8.037979 6.623017 8.282038 6.066590 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969672 4.804738 0.000000 39 H 3.118176 4.670090 2.432359 0.000000 40 H 4.977649 6.169031 6.054525 4.949560 0.000000 41 H 4.493128 6.262736 4.787557 2.503786 4.296846 42 H 6.390163 7.160942 4.508425 5.347951 4.604160 43 H 6.817051 5.601259 6.642730 8.325669 9.336495 44 H 7.238828 8.323604 3.674286 4.678566 7.084065 45 H 7.987608 6.718181 7.449221 9.299778 11.177802 46 H 5.511997 4.933255 4.312641 5.976716 9.459295 47 H 9.717395 8.516782 8.798550 10.733990 13.276848 48 H 7.828223 7.209836 6.383637 8.044736 11.889716 41 42 43 44 45 41 H 0.000000 42 H 6.216132 0.000000 43 H 10.467255 7.585142 0.000000 44 H 5.802072 4.162224 9.279736 0.000000 45 H 11.648126 9.216725 2.267006 10.098605 0.000000 46 H 8.453419 7.915309 4.784090 7.358495 4.293678 47 H 13.191758 11.096561 4.714172 11.250814 2.456485 48 H 10.495482 10.065902 6.340639 8.890868 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757724 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741486807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3495 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1304 822. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000268 -0.000001095 -0.000000467 2 9 0.000000140 -0.000000928 -0.000000115 3 9 0.000000082 0.000000131 -0.000000285 4 8 -0.000000066 0.000000459 0.000000250 5 7 -0.000000034 -0.000000206 0.000000885 6 7 -0.000000022 -0.000000190 -0.000000434 7 7 -0.000000461 -0.000000195 0.000000942 8 7 -0.000000682 -0.000000855 0.000001436 9 7 -0.000000105 0.000001108 0.000000257 10 6 -0.000000112 0.000000055 -0.000000081 11 6 0.000000176 -0.000000341 -0.000000661 12 6 -0.000000004 -0.000000544 0.000000409 13 6 0.000000138 -0.000000010 0.000000126 14 6 0.000000079 0.000000502 -0.000000806 15 6 0.000000033 -0.000000016 -0.000000624 16 6 0.000000116 -0.000000290 -0.000000630 17 6 -0.000000016 0.000000448 0.000000005 18 6 0.000000305 -0.000000211 -0.000000352 19 6 -0.000000133 -0.000000413 -0.000000456 20 6 0.000000082 0.000000539 -0.000000110 21 6 -0.000000146 -0.000000506 0.000001144 22 6 -0.000000088 -0.000000665 -0.000000559 23 6 -0.000000004 0.000000017 0.000000091 24 6 -0.000000037 0.000000001 -0.000000332 25 6 0.000000406 0.000000227 0.000001692 26 6 -0.000000108 -0.000000150 -0.000000282 27 6 0.000000002 0.000000438 0.000000090 28 6 0.000000112 0.000000119 -0.000000221 29 6 -0.000000144 0.000000857 -0.000000008 30 6 -0.000000104 0.000000572 0.000000120 31 6 0.000000127 0.000000960 0.000000118 32 1 0.000000122 -0.000000554 -0.000000683 33 1 -0.000000064 -0.000000474 0.000000396 34 1 0.000000027 -0.000000763 0.000000237 35 1 0.000000073 0.000000596 -0.000000760 36 1 0.000000125 0.000000400 -0.000000970 37 1 0.000000222 0.000000177 -0.000001304 38 1 -0.000000119 0.000000422 0.000000485 39 1 -0.000000078 0.000000812 0.000000057 40 1 0.000000136 -0.000000706 -0.000000410 41 1 -0.000000031 0.000000879 -0.000000004 42 1 -0.000000046 -0.000001112 0.000000914 43 1 0.000000120 -0.000001074 -0.000000504 44 1 -0.000000337 0.000000295 0.000001785 45 1 0.000000108 -0.000000573 -0.000000379 46 1 -0.000000026 0.000000729 -0.000000044 47 1 0.000000033 -0.000000085 -0.000000168 48 1 -0.000000062 0.000001213 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001785 RMS 0.000000522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000067 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= -1.64D-11 DEPred=-2.15D-11 R= 7.63D-01 Trust test= 7.63D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-8.97670560D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 0.00000 0.00000 1.87477 A21 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0.00000 -0.00000 -0.00000 -3.13561 D102 0.01473 -0.00000 0.00000 -0.00000 -0.00000 0.01473 D103 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 -0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 -0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 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 0.000043 0.000004 NO Predicted change in Energy=-2.258342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740243 -1.726681 2.571947 2 9 0 -3.562994 -1.071736 1.753723 3 9 0 -7.004172 -1.083849 -1.411537 4 8 0 -0.860873 0.258458 -1.269385 5 7 0 -2.103472 2.031835 0.710606 6 7 0 1.541902 -1.033022 0.241348 7 7 0 -1.798986 2.729515 -0.403055 8 7 0 -3.482947 3.731097 0.711428 9 7 0 8.620928 0.986147 -1.665624 10 6 0 -1.547674 -0.221113 -0.144924 11 6 0 -0.889162 -1.576748 0.259141 12 6 0 -1.407294 0.798728 1.007999 13 6 0 -3.027262 -0.455950 -0.471874 14 6 0 -0.801471 -2.524448 -0.938162 15 6 0 0.471846 -1.400741 0.874607 16 6 0 -3.961824 -0.867186 0.477984 17 6 0 -3.505973 -0.269869 -1.770085 18 6 0 2.641020 -0.979563 1.066900 19 6 0 -5.299321 -1.084682 0.194684 20 6 0 -4.839744 -0.476108 -2.105851 21 6 0 -3.110465 2.639856 1.357026 22 6 0 2.392184 -1.322838 2.372492 23 6 0 -5.716743 -0.880310 -1.111884 24 6 0 3.933585 -0.568409 0.501214 25 6 0 -2.655895 3.736683 -0.357961 26 6 0 5.117462 -0.612710 1.250850 27 6 0 3.990438 -0.117259 -0.824694 28 6 0 6.322817 -0.213600 0.698904 29 6 0 5.191558 0.283466 -1.386938 30 6 0 6.367437 0.238900 -0.627075 31 6 0 7.610000 0.650960 -1.200534 32 1 0 -1.538702 -2.019634 1.021263 33 1 0 -0.345913 1.022489 1.144192 34 1 0 -1.815389 0.405588 1.939313 35 1 0 -0.137762 -2.106959 -1.696570 36 1 0 -1.789387 -2.680565 -1.379112 37 1 0 -0.406941 -3.493528 -0.621795 38 1 0 -1.036875 1.216828 -1.329785 39 1 0 -2.794824 0.038126 -2.528387 40 1 0 -5.988626 -1.401976 0.967878 41 1 0 -5.200490 -0.328859 -3.117479 42 1 0 -3.527744 2.261399 2.279963 43 1 0 3.074642 -1.355096 3.209632 44 1 0 -2.674860 4.499375 -1.124175 45 1 0 5.104031 -0.969945 2.275524 46 1 0 3.073675 -0.085977 -1.403052 47 1 0 7.234568 -0.252414 1.285433 48 1 0 5.227047 0.633139 -2.413338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429028 0.000000 3 F 8.732545 4.675546 0.000000 4 O 4.610876 4.267325 6.289843 0.000000 5 N 5.067322 3.584753 6.182867 2.934159 0.000000 6 N 2.560374 5.324353 8.704596 3.118263 4.785636 7 N 5.929250 4.713059 6.530907 2.781494 1.348967 8 N 7.147321 4.915281 6.331644 4.781016 2.188708 9 N 9.349954 12.820872 15.763667 9.517935 11.034160 10 C 3.857809 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104544 6.358259 2.388550 3.834090 12 C 3.665452 2.949879 6.381481 2.403527 1.446949 13 C 5.007364 2.370545 4.134372 2.416536 2.905293 14 C 3.915889 4.120998 6.385367 2.803178 5.017307 15 C 1.749068 4.142587 7.824176 3.020891 4.294385 16 C 5.218510 1.352190 3.587912 3.733132 3.451364 17 C 6.245470 3.614341 3.609503 2.743426 3.663152 18 C 2.536987 6.242596 9.959079 4.387958 5.630779 19 C 6.522260 2.333582 2.342320 4.862854 4.493585 20 C 7.387962 4.108671 2.352906 4.131668 4.659334 21 C 5.947321 3.760062 6.057383 4.198781 1.342230 22 C 1.712244 5.992501 10.132497 5.132849 5.850352 23 C 7.481953 3.589845 1.337420 4.990098 4.985759 24 C 3.978312 7.617139 11.115701 5.177408 6.576562 25 C 7.068696 5.329440 6.576858 4.018812 2.086508 26 C 4.705983 8.707117 12.419512 6.546067 7.708915 27 C 4.969022 8.038258 11.052607 4.886115 6.641648 28 C 6.079708 9.978893 13.521092 7.463404 8.720348 29 C 6.287104 9.399070 12.272163 6.053624 7.789349 30 C 6.764804 10.295602 13.459753 7.256817 8.761296 31 C 8.190138 11.684653 14.718292 8.480241 9.995540 32 H 2.772009 2.352183 6.055210 3.300943 4.102423 33 H 3.282706 3.886761 7.436452 2.583463 2.072628 34 H 3.387927 2.295877 6.353746 3.350894 2.058493 35 H 4.374442 4.970757 6.948063 2.510094 5.175725 36 H 4.787462 3.943180 5.453855 3.084159 5.164523 37 H 3.825934 4.633447 7.067793 3.834427 5.931539 38 H 5.200568 4.596393 6.395970 0.976267 2.442348 39 H 6.451717 4.489805 4.497198 2.318146 3.865737 40 H 6.925038 2.571051 2.606560 5.835773 5.191500 41 H 8.343607 5.192482 2.594902 4.753175 5.460644 42 H 5.848568 3.374605 6.074818 4.870508 2.131696 43 H 2.448292 6.801336 11.091044 6.176846 6.673028 44 H 8.005500 6.333117 7.070920 4.614869 3.127565 45 H 4.438825 8.683315 12.657645 7.046661 7.962899 46 H 4.892590 7.415006 10.127133 3.951856 5.979593 47 H 6.782687 10.838724 14.515738 8.504366 9.630536 48 H 7.110080 9.876023 12.391706 6.205786 8.090235 6 7 8 9 10 6 N 0.000000 7 N 5.072818 0.000000 8 N 6.940239 2.254099 0.000000 9 N 7.604354 10.639926 12.636808 0.000000 10 C 3.217745 2.972541 4.483145 10.352318 0.000000 11 C 2.491190 4.450864 5.924990 10.035684 1.560337 12 C 3.555393 2.423311 3.604869 10.380203 1.545644 13 C 4.660360 3.414761 4.374839 11.797670 1.533370 14 C 3.017780 5.374524 7.003093 10.081423 2.547822 15 C 1.296631 4.883453 6.480955 8.863269 2.551358 16 C 5.511307 4.288398 4.629041 12.897889 2.575567 17 C 5.487195 3.711992 4.708096 12.192220 2.545281 18 C 1.375665 5.969228 7.734317 6.862216 4.425938 19 C 6.841578 5.211309 5.172810 14.195859 3.864704 20 C 6.822383 4.735161 5.241997 13.547018 3.840310 21 C 6.031525 2.196794 1.321494 12.226886 3.589334 22 C 2.312736 6.456867 7.925816 7.773998 4.803506 23 C 7.385289 5.374207 5.438693 14.469247 4.330206 24 C 2.450213 6.675056 8.575248 5.392867 5.530127 25 C 6.382066 1.323146 1.351902 11.680846 4.115543 26 C 3.739035 7.857679 9.650216 4.830780 6.820966 27 C 2.823189 6.465240 8.545232 4.833850 5.580641 28 C 4.872162 8.708612 10.569475 3.508803 7.915601 29 C 4.207666 7.471204 9.567463 3.511695 6.871278 30 C 5.065346 8.540715 10.536465 2.591367 7.943114 31 C 6.460390 9.668784 11.670319 1.162167 9.259473 32 H 3.327430 4.964962 6.078404 10.930332 2.143537 33 H 2.933275 2.723845 4.167112 9.396842 2.156988 34 H 4.027914 3.299636 3.917584 11.056642 2.192823 35 H 2.780312 5.274877 7.146441 9.288859 2.819906 36 H 4.054352 5.497431 6.953267 11.040902 2.762345 37 H 3.255318 6.380588 7.964579 10.132102 3.498197 38 H 3.765684 1.930768 4.058493 9.666393 1.931964 39 H 5.256042 3.571037 4.960640 11.487493 2.702495 40 H 7.574486 6.041670 5.717748 15.035875 4.728089 41 H 7.565541 5.319021 5.838983 13.959539 4.710706 42 H 6.380476 3.225883 2.149958 12.836828 3.995450 43 H 3.356148 7.313536 8.666739 7.746666 5.822780 44 H 7.088946 2.102278 2.147719 11.841907 4.951009 45 H 4.102513 8.277224 9.913748 5.632717 7.117901 46 H 2.438703 5.715751 7.875936 5.656007 4.791452 47 H 5.840027 9.661677 11.448274 3.487802 8.898016 48 H 4.837742 7.602708 9.758356 3.493153 7.195297 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074126 0.000000 15 C 1.504035 2.895967 3.866445 2.483986 0.000000 16 C 3.161111 3.095450 1.394543 3.839247 4.483238 17 C 3.559970 3.641992 1.396117 3.617949 4.908800 18 C 3.670325 4.422062 5.896729 4.272902 2.218035 19 C 4.437994 4.399613 2.449868 4.856637 5.819671 20 C 4.734099 4.806556 2.440365 4.676200 6.160444 21 C 4.890735 2.532265 3.596640 6.104866 5.421449 22 C 3.911260 4.560582 6.181610 4.754338 2.436683 23 C 5.066585 5.087674 2.796963 5.185872 6.520402 24 C 4.932974 5.536323 7.029433 5.321527 3.579920 25 C 5.633357 3.472237 4.210590 6.555707 6.139635 26 C 6.163796 6.680087 8.326396 6.593958 4.726975 27 C 5.207235 5.773500 7.034721 5.363751 4.112838 28 C 7.352836 7.802241 9.426210 7.666517 5.972774 29 C 6.568495 7.038897 8.302595 6.633414 5.497893 30 C 7.532608 7.964503 9.421638 7.689350 6.300909 31 C 8.906688 9.284990 10.719494 8.994716 7.711610 32 H 1.094934 2.821455 2.624952 2.153531 2.108754 33 H 2.799012 1.093227 3.462237 4.138176 2.571663 34 H 2.758719 1.090160 2.832791 4.230013 3.102881 35 H 2.161141 4.167663 3.546114 1.090867 2.735200 36 H 2.170873 4.236717 2.702652 1.093063 3.439531 37 H 2.163939 4.698978 4.014404 1.093096 2.718684 38 H 3.217230 2.403591 2.737853 3.769076 3.739953 39 H 3.742950 3.874245 2.127766 3.615115 4.931718 40 H 5.151446 5.082649 3.426008 5.639106 6.461146 41 H 5.616612 5.716586 3.426120 5.377862 7.018624 42 H 5.077126 2.872910 3.899625 6.379124 5.602055 43 H 4.946339 5.438188 7.182978 5.796191 3.496994 44 H 6.482404 4.455074 5.010483 7.271746 6.979131 45 H 6.352352 6.865288 8.598274 6.900668 4.858528 46 H 4.548555 5.164779 6.182670 4.602067 3.699439 47 H 8.294705 8.709974 10.413199 8.642016 6.871815 48 H 7.030914 7.466421 8.549212 6.963443 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630008 6.807178 0.000000 19 C 1.384363 2.782145 7.988794 0.000000 20 C 2.756790 1.390762 8.141354 2.423641 0.000000 21 C 3.714414 4.289727 6.801760 4.473736 4.969020 22 C 6.646066 7.284088 1.372708 7.997426 8.548292 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901094 7.784276 1.469616 9.252408 9.152956 25 C 4.857969 4.332342 7.233984 5.526181 5.056869 26 C 9.115674 9.143698 2.510216 10.480821 10.508666 27 C 8.093073 7.557330 2.478432 9.395460 8.929852 28 C 10.307756 10.134308 3.778591 11.665639 11.512530 29 C 9.412032 8.723534 3.757900 10.697285 10.085674 30 C 10.446924 9.952364 4.270877 11.770319 11.326911 31 C 11.791069 11.168580 5.700056 13.099988 12.533396 32 H 2.737665 3.837115 4.307424 3.962275 4.801895 33 H 4.133947 4.488783 3.596659 5.466076 5.744831 34 H 2.891820 4.132064 4.747560 4.171621 5.127130 35 H 4.570468 3.837336 4.077918 5.591385 4.993579 36 H 3.384765 2.985127 5.338997 4.164531 3.833075 37 H 4.554600 4.616768 4.296717 5.514034 5.563901 38 H 4.020755 2.915576 4.908680 5.078327 4.234398 39 H 3.349589 1.084259 6.596224 3.866306 2.150505 40 H 2.152655 3.865446 8.640546 1.083350 3.409542 41 H 3.840760 2.165719 8.911886 3.398743 1.084071 42 H 3.636426 4.776052 7.073119 4.322399 5.333915 43 H 7.563849 8.323448 2.218187 8.904285 9.574157 44 H 5.746579 4.884019 7.942176 6.309428 5.514150 45 H 9.242913 9.538828 2.743591 10.610033 10.877454 46 H 7.324400 6.592443 2.662020 8.582379 7.954139 47 H 11.242292 11.166724 4.655877 12.608758 12.543519 48 H 9.749158 8.803116 4.626057 10.979851 10.132387 21 22 23 24 25 21 C 0.000000 22 C 6.856621 0.000000 23 C 5.027900 8.836934 0.000000 24 C 7.787426 2.539048 9.789188 0.000000 25 C 2.085868 7.650963 5.590512 7.917906 0.000000 26 C 8.848120 3.031419 11.092075 1.401956 9.051551 27 C 7.923661 3.772246 9.741360 1.401714 7.697042 28 C 9.877355 4.413750 12.193214 2.423510 9.866052 29 C 9.055689 4.954799 10.973654 2.423491 8.635162 30 C 9.976566 5.219106 12.145579 2.801503 9.681292 31 C 11.199339 6.624803 13.414721 4.230702 10.752685 32 H 4.928897 4.214642 4.827463 5.685282 6.023750 33 H 3.209971 3.808735 6.128323 4.610692 3.867729 34 H 2.647307 4.569329 5.117021 6.005622 4.132810 35 H 6.379159 4.855176 5.742087 4.875782 6.502386 36 H 6.126874 5.779575 4.328563 6.383513 6.555507 37 H 6.988790 4.638184 5.938274 5.353283 7.576501 38 H 3.680182 5.649354 5.132898 5.589731 3.148863 39 H 4.686690 7.264701 3.374555 7.403908 4.290615 40 H 4.977114 8.498069 2.161357 9.968093 6.266640 41 H 5.762176 9.422126 2.143135 9.827698 5.533402 42 H 1.081279 6.921045 5.115338 8.175768 3.145668 43 H 7.592584 1.080552 9.807618 2.948252 8.455353 44 H 3.131122 8.473475 6.180147 8.485038 1.081269 45 H 9.019548 2.736431 11.338948 2.163181 9.450082 46 H 7.300122 4.031004 8.831036 2.144392 6.966557 47 H 10.741976 5.077026 13.186275 3.407542 10.790501 48 H 9.367853 5.896310 11.124337 3.407547 8.717645 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717378 3.719227 2.451973 2.453296 1.429200 32 H 6.807104 6.131719 8.072742 7.510001 8.386002 33 H 5.703834 4.896885 6.796923 6.133219 6.987165 34 H 7.040975 6.451413 8.255447 7.757330 8.577457 35 H 6.207853 4.664880 7.145781 5.849073 6.997462 36 H 7.674456 6.346991 8.729944 7.584138 8.696126 37 H 6.505762 5.547729 7.602093 6.796641 7.734549 38 H 6.919736 5.225780 7.767031 6.298239 7.501598 39 H 8.792638 6.997606 9.675234 8.071270 9.359611 40 H 11.137693 10.219860 12.371590 11.549130 12.566171 41 H 11.208166 9.474956 12.139385 10.552932 11.846577 42 H 9.168378 8.474666 10.279053 9.663572 10.509804 43 H 2.925932 4.318184 4.261152 5.319275 5.301287 44 H 9.617403 8.113519 10.319591 8.928800 10.008091 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302550 3.269919 0.000000 34 H 9.937646 2.607887 1.781051 0.000000 35 H 8.238931 3.058901 4.231631 4.727258 0.000000 36 H 9.973938 2.502293 4.707790 4.531772 1.776983 37 H 9.043399 2.480502 4.849418 4.872998 1.774873 38 H 8.666335 4.031618 2.575996 3.457050 3.462729 39 H 10.507099 4.290948 4.522606 4.588536 3.514724 40 H 13.922615 4.492903 6.144048 4.650472 6.467527 41 H 12.990126 5.778978 6.599613 6.129394 5.550841 42 H 11.779505 4.885474 3.598461 2.547987 6.810826 43 H 6.636513 5.149127 4.649640 5.350338 5.912330 44 H 10.981552 6.956381 4.760065 5.184858 7.099870 45 H 4.581505 6.841120 5.911988 7.062826 6.674333 46 H 4.600254 5.557909 4.405761 5.942725 3.805765 47 H 2.671529 8.953386 7.688240 9.097376 8.165961 48 H 2.673888 8.037976 6.623104 8.282105 6.066553 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969683 4.804740 0.000000 39 H 3.118176 4.670082 2.432359 0.000000 40 H 4.977626 6.169025 6.054522 4.949560 0.000000 41 H 4.493113 6.262722 4.787556 2.503784 4.296846 42 H 6.390127 7.160922 4.508418 5.347929 4.604110 43 H 6.817053 5.601262 6.642715 8.325656 9.336514 44 H 7.238826 8.323602 3.674287 4.678562 7.084045 45 H 7.987603 6.718165 7.449225 9.299768 11.177820 46 H 5.511972 4.933199 4.312689 5.976709 9.459306 47 H 9.717380 8.516748 8.798568 10.733981 13.276868 48 H 7.828193 7.209774 6.383690 8.044731 11.889729 41 42 43 44 45 41 H 0.000000 42 H 6.216100 0.000000 43 H 10.467249 7.585171 0.000000 44 H 5.802061 4.162224 9.279736 0.000000 45 H 11.648117 9.216787 2.267008 10.098642 0.000000 46 H 8.453405 7.915397 4.784090 7.358592 4.293677 47 H 13.191745 11.096653 4.714174 11.250888 2.456485 48 H 10.495465 10.066016 6.340640 8.890999 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757735 0.0628111 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1734539879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2043 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1448 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 -0.000000007 -0.000000746 -0.000000763 2 9 0.000000034 -0.000000839 -0.000000493 3 9 -0.000000009 0.000000120 -0.000000241 4 8 0.000000009 0.000000404 0.000000060 5 7 -0.000000164 -0.000000630 0.000000764 6 7 0.000000093 0.000000193 -0.000000297 7 7 0.000000180 0.000000396 0.000001399 8 7 0.000000379 0.000000021 0.000001678 9 7 -0.000000082 0.000001158 0.000000292 10 6 0.000000113 -0.000000125 0.000000036 11 6 0.000000027 0.000000016 -0.000000441 12 6 -0.000000056 -0.000000425 0.000000333 13 6 -0.000000096 0.000000007 -0.000000273 14 6 0.000000170 0.000000128 -0.000001010 15 6 0.000000185 -0.000000613 -0.000000432 16 6 0.000000010 -0.000000536 0.000000170 17 6 -0.000000044 0.000000484 -0.000000054 18 6 -0.000000141 -0.000000278 -0.000000404 19 6 0.000000213 -0.000000368 -0.000000147 20 6 -0.000000092 0.000000498 -0.000000025 21 6 -0.000000195 -0.000000924 0.000000988 22 6 0.000000291 -0.000000908 -0.000000485 23 6 0.000000064 0.000000152 -0.000000479 24 6 0.000000093 0.000000067 -0.000000159 25 6 -0.000001011 -0.000000404 0.000001178 26 6 0.000000191 -0.000000207 -0.000000282 27 6 -0.000000021 0.000000639 -0.000000227 28 6 -0.000000072 0.000000076 -0.000000076 29 6 0.000000037 0.000000800 0.000000129 30 6 0.000000035 0.000000640 -0.000000059 31 6 -0.000000232 0.000000845 0.000000204 32 1 0.000000126 -0.000000415 -0.000000723 33 1 -0.000000031 -0.000000454 0.000000465 34 1 -0.000000022 -0.000000931 0.000000216 35 1 0.000000105 0.000000668 -0.000000765 36 1 0.000000132 0.000000429 -0.000000941 37 1 0.000000158 0.000000240 -0.000001273 38 1 -0.000000090 0.000000448 0.000000550 39 1 -0.000000025 0.000000781 0.000000138 40 1 0.000000052 -0.000000738 -0.000000381 41 1 -0.000000041 0.000000880 0.000000006 42 1 -0.000000158 -0.000001056 0.000001014 43 1 0.000000142 -0.000001031 -0.000000540 44 1 -0.000000238 0.000000244 0.000001824 45 1 0.000000073 -0.000000573 -0.000000441 46 1 -0.000000014 0.000000698 -0.000000040 47 1 0.000000030 -0.000000061 -0.000000179 48 1 -0.000000101 0.000001231 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001824 RMS 0.000000527 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 0.000000074 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 4.32D-11 DEPred=-2.26D-11 R=-1.91D+00 Trust test=-1.91D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.23495660D-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= 2.34390896D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 -0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 -0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94474 -0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18966 0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05250 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 -0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 -0.00000 0.00000 -0.00001 -0.00001 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12695 D3 -0.00466 0.00000 0.00000 0.00001 0.00001 -0.00466 D4 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D5 -2.79238 0.00000 0.00000 0.00001 0.00001 -2.79238 D6 -0.71241 -0.00000 0.00000 0.00000 0.00000 -0.71241 D7 1.41114 -0.00000 0.00000 0.00000 0.00000 1.41114 D8 3.10117 -0.00000 0.00000 0.00001 0.00001 3.10118 D9 0.00208 -0.00000 0.00000 -0.00001 -0.00001 0.00207 D10 -0.99656 0.00000 0.00000 0.00001 0.00001 -0.99655 D11 1.08634 0.00000 0.00000 0.00001 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0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 0.00000 0.00000 -0.00000 -0.00000 3.13049 D112 -0.00704 0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.724731D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740235 -1.726739 2.571931 2 9 0 -3.562981 -1.071728 1.753733 3 9 0 -7.004197 -1.083817 -1.411487 4 8 0 -0.860878 0.258416 -1.269416 5 7 0 -2.103430 2.031829 0.710575 6 7 0 1.541891 -1.033035 0.241344 7 7 0 -1.798948 2.729491 -0.403100 8 7 0 -3.482854 3.731132 0.711413 9 7 0 8.620898 0.986247 -1.665578 10 6 0 -1.547674 -0.221137 -0.144943 11 6 0 -0.889171 -1.576774 0.259130 12 6 0 -1.407270 0.798712 1.007970 13 6 0 -3.027268 -0.455961 -0.471874 14 6 0 -0.801487 -2.524483 -0.938168 15 6 0 0.471838 -1.400774 0.874597 16 6 0 -3.961824 -0.867181 0.477997 17 6 0 -3.505992 -0.269882 -1.770080 18 6 0 2.641008 -0.979584 1.066897 19 6 0 -5.299327 -1.084662 0.194714 20 6 0 -4.839770 -0.476106 -2.105830 21 6 0 -3.110389 2.639885 1.357012 22 6 0 2.392175 -1.322887 2.372483 23 6 0 -5.716762 -0.880292 -1.111851 24 6 0 3.933569 -0.568407 0.501220 25 6 0 -2.655833 3.736680 -0.358000 26 6 0 5.117447 -0.612716 1.250855 27 6 0 3.990418 -0.117226 -0.824678 28 6 0 6.322799 -0.213581 0.698919 29 6 0 5.191536 0.283524 -1.386913 30 6 0 6.367414 0.238952 -0.627050 31 6 0 7.609973 0.651038 -1.200499 32 1 0 -1.538715 -2.019650 1.021254 33 1 0 -0.345885 1.022457 1.144156 34 1 0 -1.815366 0.405583 1.939289 35 1 0 -0.137769 -2.107005 -1.696575 36 1 0 -1.789403 -2.680590 -1.379120 37 1 0 -0.406970 -3.493566 -0.621793 38 1 0 -1.036868 1.216788 -1.329820 39 1 0 -2.794847 0.038101 -2.528392 40 1 0 -5.988627 -1.401944 0.967917 41 1 0 -5.200526 -0.328859 -3.117455 42 1 0 -3.527658 2.261451 2.279963 43 1 0 3.074634 -1.355155 3.209622 44 1 0 -2.674793 4.499364 -1.124222 45 1 0 5.104020 -0.969975 2.275520 46 1 0 3.073655 -0.085939 -1.403036 47 1 0 7.234550 -0.252399 1.285447 48 1 0 5.227022 0.633221 -2.413304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429013 0.000000 3 F 8.732536 4.675545 0.000000 4 O 4.610895 4.267326 6.289844 0.000000 5 N 5.067338 3.584764 6.182872 2.934159 0.000000 6 N 2.560373 5.324334 8.704599 3.118259 4.785596 7 N 5.929270 4.713067 6.530909 2.781491 1.348967 8 N 7.147333 4.915314 6.331689 4.781025 2.188708 9 N 9.349953 12.820837 15.763670 9.517918 11.034063 10 C 3.857819 2.896539 5.667627 1.402176 2.473183 11 C 2.833109 3.104540 6.358262 2.388551 3.834090 12 C 3.665468 2.949881 6.381479 2.403529 1.446949 13 C 5.007365 2.370545 4.134372 2.416537 2.905299 14 C 3.915877 4.121004 6.385386 2.803173 5.017308 15 C 1.749067 4.142573 7.824176 3.020899 4.294376 16 C 5.218502 1.352190 3.587912 3.733133 3.451373 17 C 6.245474 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242573 9.959077 4.387962 5.630743 19 C 6.522249 2.333582 2.342320 4.862855 4.493593 20 C 7.387963 4.108672 2.352906 4.131669 4.659338 21 C 5.947331 3.760093 6.057416 4.198788 1.342230 22 C 1.712244 5.992480 10.132491 5.132865 5.850344 23 C 7.481947 3.589845 1.337420 4.990099 4.985764 24 C 3.978311 7.617112 11.115702 5.177404 6.576505 25 C 7.068714 5.329458 6.576876 4.018813 2.086508 26 C 4.705983 8.707090 12.419510 6.546068 7.708864 27 C 4.969022 8.038229 11.052611 4.886100 6.641568 28 C 6.079707 9.978862 13.521092 7.463400 8.720283 29 C 6.287104 9.399039 12.272168 6.053607 7.789259 30 C 6.764803 10.295570 13.459756 7.256805 8.761213 31 C 8.190137 11.684619 14.718295 8.480226 9.995448 32 H 2.772005 2.352176 6.055204 3.300942 4.102427 33 H 3.282724 3.886760 7.436451 2.583468 2.072628 34 H 3.387939 2.295874 6.353737 3.350895 2.058493 35 H 4.374430 4.970764 6.948094 2.510093 5.175726 36 H 4.787453 3.943195 5.453880 3.084144 5.164526 37 H 3.825916 4.633446 7.067807 3.834425 5.931540 38 H 5.200587 4.596396 6.395972 0.976268 2.442347 39 H 6.451726 4.489805 4.497199 2.318145 3.865736 40 H 6.925023 2.571052 2.606559 5.835774 5.191510 41 H 8.343610 5.192483 2.594902 4.753175 5.460646 42 H 5.848574 3.374649 6.074862 4.870519 2.131697 43 H 2.448293 6.801314 11.091036 6.176863 6.673023 44 H 8.005518 6.333133 7.070938 4.614869 3.127565 45 H 4.438825 8.683289 12.657641 7.046667 7.962864 46 H 4.892590 7.414979 10.127138 3.951834 5.979507 47 H 6.782687 10.838693 14.515737 8.504364 9.630475 48 H 7.110079 9.875991 12.391713 6.205762 8.090133 6 7 8 9 10 6 N 0.000000 7 N 5.072781 0.000000 8 N 6.940195 2.254099 0.000000 9 N 7.604354 10.639828 12.636665 0.000000 10 C 3.217732 2.972539 4.483157 10.352292 0.000000 11 C 2.491191 4.450861 5.924999 10.035686 1.560337 12 C 3.555356 2.423311 3.604869 10.380134 1.545644 13 C 4.660355 3.414763 4.374869 11.797655 1.533371 14 C 3.017795 5.374520 7.003111 10.081453 2.547823 15 C 1.296632 4.883448 6.480947 8.863269 2.551358 16 C 5.511296 4.288404 4.629079 12.897868 2.575568 17 C 5.487199 3.711991 4.708126 12.192221 2.545282 18 C 1.375665 5.969199 7.734268 6.862216 4.425929 19 C 6.841571 5.211314 5.172854 14.195845 3.864705 20 C 6.822389 4.735160 5.242035 13.547025 3.840311 21 C 6.031481 2.196793 1.321494 12.226761 3.589346 22 C 2.312736 6.456867 7.925795 7.773997 4.803508 23 C 7.385290 5.374209 5.438737 14.469246 4.330207 24 C 2.450213 6.675004 8.575171 5.392867 5.530113 25 C 6.382027 1.323146 1.351902 11.680723 4.115547 26 C 3.739035 7.857635 9.650139 4.830780 6.820954 27 C 2.823189 6.465159 8.545129 4.833850 5.580618 28 C 4.872162 8.708552 10.569377 3.508802 7.915585 29 C 4.207666 7.471111 9.567341 3.511695 6.871253 30 C 5.065346 8.540633 10.536346 2.591367 7.943092 31 C 6.460390 9.668692 11.670184 1.162168 9.259448 32 H 3.327432 4.964962 6.078419 10.930335 2.143536 33 H 2.933226 2.723849 4.167104 9.396761 2.156988 34 H 4.027880 3.299636 3.917585 11.056575 2.192821 35 H 2.780324 5.274873 7.146456 9.288887 2.819909 36 H 4.054363 5.497425 6.953293 11.040929 2.762342 37 H 3.255346 6.380585 7.964594 10.132158 3.498196 38 H 3.765668 1.930763 4.058498 9.666350 1.931964 39 H 5.256051 3.571031 4.960662 11.487500 2.702495 40 H 7.574477 6.041676 5.717793 15.035856 4.728090 41 H 7.565552 5.319018 5.839019 13.959556 4.710707 42 H 6.380433 3.225884 2.149958 12.836699 3.995467 43 H 3.356149 7.313541 8.666718 7.746663 5.822785 44 H 7.088909 2.102278 2.147719 11.841777 4.951012 45 H 4.102513 8.277198 9.913689 5.632716 7.117894 46 H 2.438704 5.715661 7.875833 5.656007 4.791425 47 H 5.840027 9.661622 11.448178 3.487801 8.898002 48 H 4.837743 7.602600 9.758219 3.493153 7.195268 11 12 13 14 15 11 C 0.000000 12 C 2.544036 0.000000 13 C 2.522310 2.527556 0.000000 14 C 1.529497 3.898467 3.074136 0.000000 15 C 1.504035 2.895958 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394544 3.839258 4.483232 17 C 3.559974 3.641990 1.396117 3.617963 4.908805 18 C 3.670325 4.422031 5.896724 4.272911 2.218035 19 C 4.437995 4.399612 2.449868 4.856652 5.819666 20 C 4.734104 4.806555 2.440365 4.676218 6.160449 21 C 4.890744 2.532265 3.596666 6.104882 5.421439 22 C 3.911260 4.560576 6.181609 4.754337 2.436683 23 C 5.066587 5.087673 2.796963 5.185890 6.520402 24 C 4.932975 5.536278 7.029425 5.321544 3.579921 25 C 5.633359 3.472238 4.210602 6.555711 6.139629 26 C 6.163797 6.680049 8.326389 6.593971 4.726975 27 C 5.207237 5.773437 7.034709 5.363779 4.112839 28 C 7.352837 7.802192 9.426200 7.666535 5.972774 29 C 6.568498 7.038829 8.302582 6.633445 5.497893 30 C 7.532609 7.964442 9.421626 7.689376 6.300909 31 C 8.906689 9.284924 10.719480 8.994743 7.711610 32 H 1.094934 2.821457 2.624947 2.153531 2.108753 33 H 2.799006 1.093227 3.462237 4.138167 2.571649 34 H 2.758716 1.090160 2.832786 4.230011 3.102869 35 H 2.161141 4.167659 3.546130 1.090867 2.735198 36 H 2.170873 4.236716 2.702661 1.093063 3.439532 37 H 2.163939 4.698976 4.014409 1.093096 2.718688 38 H 3.217229 2.403591 2.737856 3.769072 3.739957 39 H 3.742954 3.874243 2.127765 3.615126 4.931727 40 H 5.151446 5.082649 3.426008 5.639120 6.461139 41 H 5.616618 5.716584 3.426120 5.377881 7.018631 42 H 5.077141 2.872911 3.899658 6.379149 5.602046 43 H 4.946339 5.438186 7.182977 5.796188 3.496994 44 H 6.482404 4.455074 5.010494 7.271748 6.979125 45 H 6.352351 6.865262 8.598269 6.900673 4.858527 46 H 4.548558 5.164712 6.182657 4.602100 3.699440 47 H 8.294706 8.709930 10.413190 8.642032 6.871815 48 H 7.030917 7.466346 8.549197 6.963479 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629994 6.807182 0.000000 19 C 1.384363 2.782145 7.988783 0.000000 20 C 2.756790 1.390762 8.141359 2.423641 0.000000 21 C 3.714448 4.289750 6.801713 4.473772 4.969048 22 C 6.646055 7.284094 1.372708 7.997414 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901079 7.784279 1.469617 9.252396 9.152962 25 C 4.857986 4.332352 7.233948 5.526200 5.056882 26 C 9.115658 9.143702 2.510216 10.480808 10.508671 27 C 8.093056 7.557332 2.478433 9.395449 8.929858 28 C 10.307738 10.134311 3.778591 11.665625 11.512535 29 C 9.412014 8.723535 3.757901 10.697274 10.085682 30 C 10.446904 9.952366 4.270877 11.770305 11.326918 31 C 11.791049 11.168581 5.700055 13.099973 12.533403 32 H 2.737658 3.837111 4.307424 3.962268 4.801890 33 H 4.133946 4.488785 3.596619 5.466074 5.744833 34 H 2.891813 4.132057 4.747529 4.171613 5.127122 35 H 4.570484 3.837362 4.077923 5.591407 4.993609 36 H 3.384782 2.985137 5.339004 4.164553 3.833092 37 H 4.554605 4.616778 4.296737 5.514041 5.563915 38 H 4.020758 2.915577 4.908674 5.078329 4.234400 39 H 3.349589 1.084259 6.596235 3.866306 2.150506 40 H 2.152655 3.865446 8.640532 1.083350 3.409542 41 H 3.840761 2.165719 8.911896 3.398744 1.084071 42 H 3.636471 4.776083 7.073067 4.322447 5.333952 43 H 7.563837 8.323454 2.218187 8.904271 9.574160 44 H 5.746595 4.884028 7.942142 6.309446 5.514162 45 H 9.242898 9.538832 2.743590 10.610020 10.877458 46 H 7.324383 6.592444 2.662021 8.582370 7.954147 47 H 11.242274 11.166727 4.655877 12.608744 12.543525 48 H 9.749139 8.803117 4.626058 10.979840 10.132396 21 22 23 24 25 21 C 0.000000 22 C 6.856600 0.000000 23 C 5.027933 8.836930 0.000000 24 C 7.787353 2.539047 9.789186 0.000000 25 C 2.085868 7.650956 5.590528 7.917844 0.000000 26 C 8.848049 3.031419 11.092072 1.401956 9.051493 27 C 7.923567 3.772246 9.741360 1.401714 7.696949 28 C 9.877266 4.413749 12.193211 2.423510 9.865974 29 C 9.055580 4.954799 10.973654 2.423491 8.635053 30 C 9.976459 5.219105 12.145577 2.801503 9.681191 31 C 11.199221 6.624801 13.414719 4.230701 10.752570 32 H 4.928911 4.214641 4.827458 5.685283 6.023755 33 H 3.209963 3.808727 6.128322 4.610634 3.867730 34 H 2.647308 4.569319 5.117012 6.005578 4.132810 35 H 6.379172 4.855171 5.742115 4.875796 6.502390 36 H 6.126899 5.779574 4.328586 6.383526 6.555512 37 H 6.988803 4.638184 5.938286 5.353317 7.576504 38 H 3.680186 5.649366 5.132900 5.589712 3.148863 39 H 4.686707 7.264714 3.374555 7.403917 4.290619 40 H 4.977151 8.498053 2.161358 9.968078 6.266660 41 H 5.762201 9.422134 2.143135 9.827710 5.533413 42 H 1.081279 6.921016 5.115381 8.175692 3.145668 43 H 7.592563 1.080552 9.807612 2.948251 8.455350 44 H 3.131122 8.473471 6.180164 8.484976 1.081269 45 H 9.019493 2.736430 11.338943 2.163181 9.450044 46 H 7.300027 4.031004 8.831037 2.144392 6.966459 47 H 10.741890 5.077025 13.186272 3.407542 10.790428 48 H 9.367732 5.896310 11.124338 3.407547 8.717518 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807105 6.131721 8.072743 7.510004 8.386004 33 H 5.703786 4.896807 6.796865 6.133137 6.987091 34 H 7.040936 6.451355 8.255399 7.757267 8.577398 35 H 6.207861 4.664907 7.145795 5.849103 6.997486 36 H 7.674467 6.347013 8.729959 7.584163 8.696148 37 H 6.505789 5.547780 7.602129 6.796697 7.734597 38 H 6.919722 5.225741 7.767009 6.298195 7.501563 39 H 8.792649 6.997614 9.675244 8.071278 9.359619 40 H 11.137676 10.219846 12.371571 11.549115 12.566153 41 H 11.208178 9.474970 12.139398 10.552949 11.846592 42 H 9.168301 8.474572 10.278958 9.663463 10.509694 43 H 2.925931 4.318183 4.261150 5.319273 5.301285 44 H 9.617346 8.113425 10.319513 8.928687 10.007987 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302472 3.269918 0.000000 34 H 9.937582 2.607888 1.781051 0.000000 35 H 8.238957 3.058901 4.231619 4.727255 0.000000 36 H 9.973962 2.502296 4.707783 4.531774 1.776984 37 H 9.043452 2.480499 4.849409 4.872995 1.774874 38 H 8.666295 4.031617 2.576001 3.457049 3.462728 39 H 10.507106 4.290944 4.522608 4.588530 3.514749 40 H 13.922597 4.492897 6.144047 4.650465 6.467547 41 H 12.990142 5.778974 6.599615 6.129385 5.550874 42 H 11.779383 4.885496 3.598450 2.547989 6.810845 43 H 6.636511 5.149125 4.649638 5.350331 5.912324 44 H 10.981432 6.956385 4.760066 5.184858 7.099873 45 H 4.581505 6.841120 5.911957 7.062798 6.674333 46 H 4.600254 5.557912 4.405677 5.942665 3.805801 47 H 2.671529 8.953388 7.688187 9.097331 8.165973 48 H 2.673887 8.037979 6.623015 8.282036 6.066590 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969672 4.804738 0.000000 39 H 3.118177 4.670091 2.432359 0.000000 40 H 4.977651 6.169032 6.054525 4.949560 0.000000 41 H 4.493129 6.262737 4.787557 2.503786 4.296846 42 H 6.390164 7.160943 4.508425 5.347951 4.604161 43 H 6.817051 5.601259 6.642730 8.325669 9.336494 44 H 7.238828 8.323604 3.674286 4.678566 7.084065 45 H 7.987607 6.718180 7.449222 9.299779 11.177801 46 H 5.511998 4.933256 4.312640 5.976716 9.459294 47 H 9.717394 8.516781 8.798550 10.733991 13.276848 48 H 7.828224 7.209837 6.383636 8.044737 11.889715 41 42 43 44 45 41 H 0.000000 42 H 6.216133 0.000000 43 H 10.467256 7.585141 0.000000 44 H 5.802072 4.162224 9.279736 0.000000 45 H 11.648127 9.216724 2.267006 10.098606 0.000000 46 H 8.453420 7.915305 4.784090 7.358492 4.293678 47 H 13.191758 11.096559 4.714172 11.250815 2.456485 48 H 10.495483 10.065898 6.340639 8.890865 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1742021689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2532 2090. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1448 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000306 -0.000001210 -0.000000496 2 9 0.000000134 -0.000000927 -0.000000123 3 9 0.000000082 0.000000130 -0.000000284 4 8 -0.000000099 0.000000452 0.000000252 5 7 -0.000000007 -0.000000130 0.000000947 6 7 0.000000009 -0.000000257 -0.000000456 7 7 -0.000000667 -0.000000434 0.000000702 8 7 -0.000000958 -0.000001108 0.000001236 9 7 -0.000000102 0.000001111 0.000000258 10 6 -0.000000119 0.000000054 -0.000000086 11 6 0.000000160 -0.000000343 -0.000000659 12 6 -0.000000019 -0.000000509 0.000000404 13 6 0.000000137 -0.000000008 0.000000116 14 6 0.000000077 0.000000502 -0.000000794 15 6 -0.000000009 0.000000067 -0.000000594 16 6 0.000000106 -0.000000289 -0.000000649 17 6 0.000000005 0.000000444 0.000000035 18 6 0.000000304 -0.000000244 -0.000000343 19 6 -0.000000105 -0.000000408 -0.000000443 20 6 0.000000082 0.000000538 -0.000000111 21 6 -0.000000041 -0.000000411 0.000001243 22 6 -0.000000085 -0.000000580 -0.000000528 23 6 -0.000000015 0.000000015 0.000000096 24 6 -0.000000030 -0.000000008 -0.000000329 25 6 0.000000757 0.000000513 0.000002002 26 6 -0.000000096 -0.000000152 -0.000000277 27 6 0.000000004 0.000000442 0.000000090 28 6 0.000000115 0.000000119 -0.000000224 29 6 -0.000000135 0.000000860 -0.000000008 30 6 -0.000000101 0.000000569 0.000000121 31 6 0.000000116 0.000000958 0.000000119 32 1 0.000000135 -0.000000557 -0.000000693 33 1 -0.000000064 -0.000000461 0.000000397 34 1 0.000000025 -0.000000755 0.000000233 35 1 0.000000075 0.000000600 -0.000000763 36 1 0.000000122 0.000000405 -0.000000968 37 1 0.000000220 0.000000177 -0.000001302 38 1 -0.000000113 0.000000442 0.000000483 39 1 -0.000000072 0.000000813 0.000000054 40 1 0.000000135 -0.000000705 -0.000000414 41 1 -0.000000033 0.000000881 -0.000000012 42 1 -0.000000038 -0.000001105 0.000000906 43 1 0.000000106 -0.000001063 -0.000000513 44 1 -0.000000344 0.000000285 0.000001767 45 1 0.000000107 -0.000000570 -0.000000383 46 1 -0.000000032 0.000000727 -0.000000049 47 1 0.000000028 -0.000000083 -0.000000170 48 1 -0.000000062 0.000001214 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002002 RMS 0.000000538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000566 RMS 0.000000088 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= -1.55D-11 DEPred=-2.72D-11 R= 5.67D-01 Trust test= 5.67D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.84765025D-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= 2.34390880D-03 Quartic linear search produced a step of -0.31886. Iteration 1 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 -0.00000 0.00000 3.30526 R2 3.23567 -0.00000 -0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 -0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 -0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 -0.00000 0.00000 0.00000 1.84488 R7 2.54918 -0.00000 -0.00000 0.00000 -0.00000 2.54918 R8 2.73434 0.00000 -0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 -0.00000 -0.00000 0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 -0.00000 0.00000 2.59963 R12 2.50038 -0.00000 -0.00000 0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 -0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 -0.00000 0.00000 2.92084 R18 2.89765 -0.00000 -0.00000 0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 -0.00000 0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 -0.00000 0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 -0.00000 0.00000 2.06913 R22 2.06590 -0.00000 -0.00000 0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 -0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 -0.00000 0.00000 -0.00000 2.63531 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 -0.00000 0.00000 -0.00000 2.06144 R27 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 -0.00000 0.00000 2.61607 R30 2.62816 -0.00000 -0.00000 0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 -0.00000 0.00000 0.00000 2.59404 R33 2.77717 -0.00000 -0.00000 0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 -0.00000 0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 -0.00000 0.00000 2.61881 R37 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 -0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 -0.00000 0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 -0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 -0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 -0.00000 0.00000 -0.00000 2.64897 R48 2.04999 0.00000 -0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 -0.00000 -0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 -0.00000 0.00000 -0.00000 1.56185 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.458550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740238 -1.726747 2.571930 2 9 0 -3.562981 -1.071730 1.753732 3 9 0 -7.004194 -1.083821 -1.411489 4 8 0 -0.860879 0.258419 -1.269414 5 7 0 -2.103434 2.031830 0.710574 6 7 0 1.541891 -1.033031 0.241346 7 7 0 -1.798952 2.729491 -0.403100 8 7 0 -3.482861 3.731130 0.711410 9 7 0 8.620899 0.986241 -1.665583 10 6 0 -1.547673 -0.221135 -0.144942 11 6 0 -0.889171 -1.576772 0.259131 12 6 0 -1.407272 0.798714 1.007972 13 6 0 -3.027267 -0.455961 -0.471874 14 6 0 -0.801486 -2.524480 -0.938166 15 6 0 0.471838 -1.400772 0.874598 16 6 0 -3.961823 -0.867182 0.477997 17 6 0 -3.505991 -0.269880 -1.770080 18 6 0 2.641009 -0.979584 1.066898 19 6 0 -5.299326 -1.084665 0.194712 20 6 0 -4.839768 -0.476106 -2.105831 21 6 0 -3.110394 2.639886 1.357011 22 6 0 2.392177 -1.322891 2.372483 23 6 0 -5.716760 -0.880294 -1.111852 24 6 0 3.933570 -0.568406 0.501221 25 6 0 -2.655834 3.736683 -0.357998 26 6 0 5.117448 -0.612713 1.250855 27 6 0 3.990419 -0.117228 -0.824679 28 6 0 6.322800 -0.213580 0.698918 29 6 0 5.191536 0.283520 -1.386914 30 6 0 6.367415 0.238950 -0.627052 31 6 0 7.609974 0.651034 -1.200502 32 1 0 -1.538715 -2.019648 1.021256 33 1 0 -0.345888 1.022461 1.144160 34 1 0 -1.815370 0.405586 1.939290 35 1 0 -0.137766 -2.107004 -1.696572 36 1 0 -1.789402 -2.680585 -1.379120 37 1 0 -0.406973 -3.493564 -0.621791 38 1 0 -1.036869 1.216791 -1.329818 39 1 0 -2.794846 0.038104 -2.528391 40 1 0 -5.988626 -1.401949 0.967915 41 1 0 -5.200523 -0.328858 -3.117455 42 1 0 -3.527664 2.261451 2.279961 43 1 0 3.074636 -1.355163 3.209621 44 1 0 -2.674794 4.499367 -1.124220 45 1 0 5.104021 -0.969970 2.275521 46 1 0 3.073656 -0.085942 -1.403036 47 1 0 7.234551 -0.252397 1.285446 48 1 0 5.227022 0.633215 -2.413306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429017 0.000000 3 F 8.732538 4.675545 0.000000 4 O 4.610899 4.267326 6.289843 0.000000 5 N 5.067349 3.584765 6.182871 2.934159 0.000000 6 N 2.560373 5.324334 8.704598 3.118259 4.785598 7 N 5.929280 4.713068 6.530907 2.781489 1.348967 8 N 7.147345 4.915315 6.331686 4.781023 2.188708 9 N 9.349954 12.820838 15.763669 9.517919 11.034070 10 C 3.857824 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104539 6.358262 2.388551 3.834090 12 C 3.665478 2.949882 6.381479 2.403529 1.446949 13 C 5.007369 2.370545 4.134372 2.416537 2.905298 14 C 3.915874 4.121001 6.385383 2.803173 5.017308 15 C 1.749067 4.142573 7.824175 3.020900 4.294379 16 C 5.218505 1.352190 3.587912 3.733133 3.451373 17 C 6.245477 3.614341 3.609503 2.743426 3.663152 18 C 2.536987 6.242574 9.959077 4.387963 5.630748 19 C 6.522252 2.333582 2.342320 4.862854 4.493593 20 C 7.387965 4.108672 2.352906 4.131668 4.659336 21 C 5.947343 3.760096 6.057415 4.198788 1.342230 22 C 1.712244 5.992482 10.132492 5.132867 5.850351 23 C 7.481949 3.589845 1.337420 4.990098 4.985763 24 C 3.978311 7.617113 11.115701 5.177405 6.576510 25 C 7.068724 5.329461 6.576879 4.018814 2.086508 26 C 4.705983 8.707091 12.419510 6.546069 7.708868 27 C 4.969022 8.038229 11.052609 4.886102 6.641573 28 C 6.079707 9.978863 13.521091 7.463400 8.720287 29 C 6.287104 9.399039 12.272166 6.053607 7.789264 30 C 6.764803 10.295571 13.459755 7.256806 8.761218 31 C 8.190138 11.684620 14.718293 8.480227 9.995454 32 H 2.772005 2.352174 6.055203 3.300942 4.102427 33 H 3.282734 3.886760 7.436451 2.583470 2.072629 34 H 3.387951 2.295874 6.353735 3.350895 2.058493 35 H 4.374426 4.970763 6.948094 2.510095 5.175727 36 H 4.787451 3.943192 5.453876 3.084142 5.164523 37 H 3.825910 4.633441 7.067802 3.834426 5.931540 38 H 5.200593 4.596396 6.395972 0.976268 2.442346 39 H 6.451729 4.489805 4.497199 2.318144 3.865733 40 H 6.925025 2.571052 2.606559 5.835774 5.191510 41 H 8.343612 5.192482 2.594902 4.753174 5.460643 42 H 5.848586 3.374650 6.074859 4.870518 2.131697 43 H 2.448293 6.801317 11.091038 6.176866 6.673033 44 H 8.005528 6.333136 7.070942 4.614869 3.127565 45 H 4.438825 8.683291 12.657641 7.046668 7.962868 46 H 4.892589 7.414979 10.127137 3.951835 5.979512 47 H 6.782687 10.838694 14.515736 8.504365 9.630479 48 H 7.110080 9.875991 12.391711 6.205763 8.090138 6 7 8 9 10 6 N 0.000000 7 N 5.072782 0.000000 8 N 6.940197 2.254099 0.000000 9 N 7.604354 10.639835 12.636674 0.000000 10 C 3.217732 2.972538 4.483156 10.352293 0.000000 11 C 2.491190 4.450860 5.924999 10.035685 1.560337 12 C 3.555358 2.423311 3.604869 10.380138 1.545644 13 C 4.660354 3.414761 4.374867 11.797655 1.533371 14 C 3.017795 5.374519 7.003109 10.081450 2.547822 15 C 1.296632 4.883450 6.480949 8.863269 2.551359 16 C 5.511296 4.288403 4.629078 12.897868 2.575568 17 C 5.487198 3.711987 4.708122 12.192220 2.545282 18 C 1.375665 5.969204 7.734274 6.862216 4.425931 19 C 6.841570 5.211313 5.172852 14.195844 3.864705 20 C 6.822388 4.735157 5.242030 13.547023 3.840311 21 C 6.031483 2.196794 1.321494 12.226768 3.589346 22 C 2.312736 6.456874 7.925804 7.773998 4.803511 23 C 7.385289 5.374207 5.438734 14.469245 4.330207 24 C 2.450213 6.675009 8.575177 5.392867 5.530114 25 C 6.382028 1.323146 1.351902 11.680728 4.115548 26 C 3.739035 7.857639 9.650145 4.830780 6.820955 27 C 2.823189 6.465165 8.545136 4.833850 5.580619 28 C 4.872162 8.708557 10.569384 3.508803 7.915586 29 C 4.207666 7.471117 9.567348 3.511695 6.871253 30 C 5.065346 8.540638 10.536353 2.591367 7.943093 31 C 6.460390 9.668698 11.670193 1.162168 9.259449 32 H 3.327432 4.964961 6.078418 10.930335 2.143536 33 H 2.933229 2.723851 4.167105 9.396767 2.156989 34 H 4.027882 3.299636 3.917584 11.056581 2.192820 35 H 2.780322 5.274874 7.146457 9.288883 2.819911 36 H 4.054363 5.497420 6.953288 11.040925 2.762340 37 H 3.255349 6.380584 7.964592 10.132158 3.498196 38 H 3.765668 1.930762 4.058497 9.666352 1.931964 39 H 5.256050 3.571027 4.960657 11.487499 2.702494 40 H 7.574476 6.041676 5.717793 15.035856 4.728090 41 H 7.565551 5.319014 5.839014 13.959553 4.710706 42 H 6.380435 3.225883 2.149958 12.836707 3.995466 43 H 3.356149 7.313550 8.666730 7.746665 5.822788 44 H 7.088909 2.102278 2.147719 11.841782 4.951013 45 H 4.102513 8.277202 9.913695 5.632717 7.117895 46 H 2.438703 5.715667 7.875839 5.656007 4.791426 47 H 5.840027 9.661627 11.448185 3.487801 8.898003 48 H 4.837742 7.602606 9.758227 3.493153 7.195269 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529497 3.898468 3.074134 0.000000 15 C 1.504035 2.895960 3.866445 2.483987 0.000000 16 C 3.161110 3.095451 1.394543 3.839256 4.483232 17 C 3.559974 3.641989 1.396117 3.617962 4.908805 18 C 3.670325 4.422036 5.896724 4.272910 2.218035 19 C 4.437993 4.399612 2.449868 4.856649 5.819665 20 C 4.734103 4.806554 2.440365 4.676216 6.160449 21 C 4.890744 2.532265 3.596665 6.104881 5.421442 22 C 3.911260 4.560583 6.181611 4.754335 2.436683 23 C 5.066586 5.087672 2.796963 5.185888 6.520402 24 C 4.932975 5.536282 7.029425 5.321543 3.579921 25 C 5.633360 3.472238 4.210604 6.555712 6.139631 26 C 6.163797 6.680052 8.326389 6.593971 4.726975 27 C 5.207236 5.773441 7.034709 5.363777 4.112838 28 C 7.352837 7.802196 9.426200 7.666535 5.972774 29 C 6.568497 7.038833 8.302582 6.633443 5.497893 30 C 7.532609 7.964446 9.421626 7.689374 6.300909 31 C 8.906689 9.284928 10.719480 8.994742 7.711610 32 H 1.094934 2.821457 2.624946 2.153531 2.108753 33 H 2.799007 1.093227 3.462237 4.138169 2.571653 34 H 2.758717 1.090160 2.832784 4.230012 3.102873 35 H 2.161141 4.167661 3.546131 1.090867 2.735196 36 H 2.170873 4.236715 2.702658 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718689 38 H 3.217230 2.403591 2.737856 3.769072 3.739958 39 H 3.742954 3.874242 2.127765 3.615126 4.931727 40 H 5.151445 5.082650 3.426008 5.639117 6.461139 41 H 5.616617 5.716583 3.426120 5.377879 7.018631 42 H 5.077140 2.872911 3.899656 6.379147 5.602048 43 H 4.946339 5.438194 7.182980 5.796186 3.496994 44 H 6.482405 4.455074 5.010495 7.271749 6.979127 45 H 6.352352 6.865265 8.598269 6.900674 4.858527 46 H 4.548556 5.164716 6.182656 4.602097 3.699439 47 H 8.294706 8.709933 10.413190 8.642032 6.871815 48 H 7.030916 7.466351 8.549196 6.963475 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629995 6.807182 0.000000 19 C 1.384363 2.782145 7.988784 0.000000 20 C 2.756790 1.390762 8.141359 2.423641 0.000000 21 C 3.714448 4.289748 6.801718 4.473773 4.969046 22 C 6.646057 7.284095 1.372708 7.997415 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901079 7.784279 1.469617 9.252396 9.152962 25 C 4.857990 4.332354 7.233951 5.526204 5.056885 26 C 9.115659 9.143702 2.510216 10.480808 10.508671 27 C 8.093056 7.557331 2.478433 9.395448 8.929857 28 C 10.307738 10.134310 3.778592 11.665625 11.512535 29 C 9.412013 8.723534 3.757901 10.697273 10.085680 30 C 10.446905 9.952365 4.270877 11.770305 11.326917 31 C 11.791049 11.168580 5.700055 13.099973 12.533401 32 H 2.737657 3.837111 4.307425 3.962267 4.801890 33 H 4.133946 4.488785 3.596625 5.466074 5.744832 34 H 2.891812 4.132055 4.747534 4.171611 5.127121 35 H 4.570483 3.837364 4.077920 5.591406 4.993610 36 H 3.384779 2.985134 5.339003 4.164550 3.833089 37 H 4.554600 4.616776 4.296738 5.514036 5.563911 38 H 4.020758 2.915577 4.908676 5.078329 4.234400 39 H 3.349589 1.084259 6.596235 3.866306 2.150506 40 H 2.152655 3.865446 8.640532 1.083350 3.409542 41 H 3.840761 2.165719 8.911896 3.398744 1.084071 42 H 3.636470 4.776080 7.073073 4.322446 5.333949 43 H 7.563839 8.323456 2.218187 8.904273 9.574161 44 H 5.746598 4.884029 7.942145 6.309450 5.514164 45 H 9.242900 9.538832 2.743591 10.610021 10.877458 46 H 7.324383 6.592443 2.662020 8.582369 7.954145 47 H 11.242274 11.166727 4.655877 12.608744 12.543524 48 H 9.749138 8.803115 4.626057 10.979839 10.132394 21 22 23 24 25 21 C 0.000000 22 C 6.856608 0.000000 23 C 5.027932 8.836931 0.000000 24 C 7.787358 2.539048 9.789186 0.000000 25 C 2.085868 7.650962 5.590532 7.917847 0.000000 26 C 8.848054 3.031419 11.092072 1.401956 9.051495 27 C 7.923572 3.772246 9.741359 1.401714 7.696953 28 C 9.877272 4.413749 12.193211 2.423510 9.865977 29 C 9.055586 4.954799 10.973653 2.423491 8.635057 30 C 9.976465 5.219106 12.145576 2.801503 9.681195 31 C 11.199228 6.624802 13.414719 4.230702 10.752574 32 H 4.928911 4.214641 4.827457 5.685283 6.023756 33 H 3.209963 3.808734 6.128322 4.610639 3.867729 34 H 2.647307 4.569326 5.117011 6.005583 4.132810 35 H 6.379173 4.855168 5.742115 4.875793 6.502393 36 H 6.126896 5.779573 4.328582 6.383525 6.555511 37 H 6.988803 4.638183 5.938281 5.353318 7.576506 38 H 3.680185 5.649369 5.132900 5.589713 3.148863 39 H 4.686704 7.264715 3.374555 7.403917 4.290619 40 H 4.977153 8.498054 2.161357 9.968078 6.266665 41 H 5.762199 9.422135 2.143135 9.827709 5.533414 42 H 1.081279 6.921025 5.115379 8.175697 3.145668 43 H 7.592574 1.080552 9.807614 2.948251 8.455358 44 H 3.131122 8.473477 6.180167 8.484979 1.081269 45 H 9.019498 2.736430 11.338944 2.163181 9.450045 46 H 7.300032 4.031004 8.831036 2.144392 6.966464 47 H 10.741895 5.077026 13.186272 3.407542 10.790430 48 H 9.367739 5.896310 11.124337 3.407547 8.717524 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807105 6.131721 8.072744 7.510003 8.386004 33 H 5.703790 4.896813 6.796869 6.133142 6.987096 34 H 7.040941 6.451360 8.255404 7.757272 8.577403 35 H 6.207859 4.664903 7.145792 5.849099 6.997482 36 H 7.674467 6.347010 8.729958 7.584160 8.696145 37 H 6.505792 5.547780 7.602132 6.796697 7.734598 38 H 6.919724 5.225743 7.767010 6.298196 7.501564 39 H 8.792648 6.997613 9.675243 8.071276 9.359618 40 H 11.137676 10.219845 12.371571 11.549115 12.566153 41 H 11.208177 9.474969 12.139397 10.552947 11.846590 42 H 9.168306 8.474578 10.278964 9.663469 10.509701 43 H 2.925931 4.318184 4.261151 5.319274 5.301287 44 H 9.617348 8.113430 10.319515 8.928691 10.007991 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302478 3.269918 0.000000 34 H 9.937588 2.607889 1.781051 0.000000 35 H 8.238953 3.058901 4.231621 4.727256 0.000000 36 H 9.973959 2.502296 4.707783 4.531774 1.776983 37 H 9.043453 2.480498 4.849412 4.872996 1.774874 38 H 8.666296 4.031617 2.576002 3.457049 3.462731 39 H 10.507105 4.290944 4.522608 4.588528 3.514752 40 H 13.922597 4.492895 6.144047 4.650464 6.467546 41 H 12.990140 5.778974 6.599614 6.129383 5.550875 42 H 11.779391 4.885495 3.598449 2.547988 6.810845 43 H 6.636512 5.149125 4.649646 5.350340 5.912320 44 H 10.981437 6.956386 4.760066 5.184858 7.099876 45 H 4.581505 6.841121 5.911960 7.062803 6.674332 46 H 4.600254 5.557910 4.405683 5.942669 3.805796 47 H 2.671529 8.953388 7.688191 9.097336 8.165970 48 H 2.673887 8.037978 6.623021 8.282041 6.066586 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969669 4.804739 0.000000 39 H 3.118174 4.670091 2.432358 0.000000 40 H 4.977647 6.169025 6.054525 4.949560 0.000000 41 H 4.493125 6.262734 4.787557 2.503785 4.296845 42 H 6.390160 7.160941 4.508424 5.347948 4.604161 43 H 6.817049 5.601257 6.642735 8.325671 9.336496 44 H 7.238826 8.323605 3.674286 4.678565 7.084069 45 H 7.987608 6.718184 7.449223 9.299779 11.177802 46 H 5.511993 4.933255 4.312643 5.976715 9.459293 47 H 9.717394 8.516784 8.798551 10.733991 13.276848 48 H 7.828219 7.209836 6.383638 8.044735 11.889714 41 42 43 44 45 41 H 0.000000 42 H 6.216129 0.000000 43 H 10.467257 7.585152 0.000000 44 H 5.802073 4.162224 9.279744 0.000000 45 H 11.648127 9.216729 2.267006 10.098607 0.000000 46 H 8.453418 7.915311 4.784090 7.358497 4.293677 47 H 13.191757 11.096565 4.714173 11.250817 2.456485 48 H 10.495481 10.065904 6.340640 8.890870 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484919 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757723 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1739238789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2417 910. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3307 2883. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000144 -0.000000763 -0.000000517 2 9 0.000000104 -0.000000905 -0.000000208 3 9 0.000000035 0.000000128 -0.000000285 4 8 0.000000047 0.000000455 0.000000242 5 7 0.000000038 -0.000000363 0.000000819 6 7 -0.000000022 -0.000000094 -0.000000370 7 7 -0.000000020 0.000000307 0.000001472 8 7 0.000000060 -0.000000204 0.000001803 9 7 -0.000000099 0.000001145 0.000000276 10 6 -0.000000087 -0.000000047 -0.000000014 11 6 0.000000116 -0.000000240 -0.000000613 12 6 -0.000000125 -0.000000603 0.000000382 13 6 0.000000041 0.000000006 0.000000024 14 6 0.000000087 0.000000411 -0.000000879 15 6 0.000000089 -0.000000288 -0.000000624 16 6 0.000000099 -0.000000343 -0.000000422 17 6 -0.000000035 0.000000441 -0.000000034 18 6 0.000000167 -0.000000154 -0.000000305 19 6 -0.000000056 -0.000000405 -0.000000369 20 6 0.000000030 0.000000530 -0.000000102 21 6 -0.000000370 -0.000000834 0.000000875 22 6 0.000000055 -0.000000907 -0.000000583 23 6 0.000000036 0.000000063 -0.000000063 24 6 0.000000001 0.000000019 -0.000000278 25 6 -0.000000531 -0.000000372 0.000001065 26 6 0.000000047 -0.000000152 -0.000000283 27 6 0.000000039 0.000000508 -0.000000066 28 6 0.000000056 0.000000132 -0.000000304 29 6 0.000000015 0.000000839 0.000000091 30 6 -0.000000019 0.000000614 0.000000066 31 6 -0.000000152 0.000000847 0.000000212 32 1 0.000000151 -0.000000522 -0.000000688 33 1 -0.000000033 -0.000000456 0.000000375 34 1 0.000000060 -0.000000827 0.000000270 35 1 0.000000076 0.000000621 -0.000000780 36 1 0.000000132 0.000000388 -0.000000958 37 1 0.000000218 0.000000206 -0.000001305 38 1 -0.000000119 0.000000416 0.000000475 39 1 -0.000000074 0.000000794 0.000000078 40 1 0.000000118 -0.000000711 -0.000000387 41 1 -0.000000031 0.000000879 0.000000001 42 1 -0.000000077 -0.000001096 0.000000979 43 1 0.000000128 -0.000001068 -0.000000517 44 1 -0.000000303 0.000000300 0.000001825 45 1 0.000000094 -0.000000571 -0.000000388 46 1 -0.000000031 0.000000737 -0.000000043 47 1 -0.000000004 -0.000000085 -0.000000167 48 1 -0.000000094 0.000001225 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001825 RMS 0.000000517 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 0.000000043 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= -5.00D-12 DEPred=-1.46D-11 R= 3.43D-01 Trust test= 3.43D-01 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-4.42376415D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 -0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 -0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 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D29 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D30 -0.90346 -0.00000 0.00000 -0.00000 -0.00000 -0.90346 D31 1.25887 -0.00000 0.00000 -0.00000 -0.00000 1.25887 D32 -2.97453 -0.00000 0.00000 -0.00001 -0.00001 -2.97454 D33 -2.97404 0.00000 0.00000 -0.00000 -0.00000 -2.97404 D34 -0.81171 0.00000 0.00000 -0.00000 -0.00000 -0.81172 D35 1.23807 0.00000 0.00000 -0.00000 -0.00000 1.23807 D36 1.19296 -0.00000 0.00000 -0.00000 -0.00000 1.19296 D37 -2.92790 0.00000 0.00000 -0.00000 -0.00000 -2.92790 D38 -0.87811 -0.00000 0.00000 -0.00000 -0.00000 -0.87812 D39 1.17325 0.00000 0.00000 0.00000 0.00000 1.17325 D40 -0.91100 0.00000 0.00000 0.00001 0.00001 -0.91099 D41 -3.01160 0.00000 0.00000 0.00001 0.00001 -3.01159 D42 -3.05883 -0.00000 0.00000 0.00000 0.00000 -3.05882 D43 1.14012 -0.00000 0.00000 0.00000 0.00000 1.14012 D44 -0.96049 -0.00000 0.00000 0.00000 0.00000 -0.96048 D45 -0.95436 0.00000 0.00000 0.00000 0.00000 -0.95436 D46 -3.03861 0.00000 0.00000 0.00001 0.00001 -3.03860 D47 1.14398 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0.00000 3.13218 D84 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D85 0.00233 -0.00000 0.00000 -0.00000 -0.00000 0.00233 D86 -3.13412 -0.00000 0.00000 0.00000 0.00000 -3.13412 D87 3.13798 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D88 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D89 -3.03443 0.00000 0.00000 0.00001 0.00001 -3.03442 D90 0.10804 0.00000 0.00000 0.00001 0.00001 0.10805 D91 0.11334 0.00000 0.00000 0.00001 0.00001 0.11335 D92 -3.02739 0.00000 0.00000 0.00001 0.00001 -3.02738 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 0.00168 0.00000 0.00000 0.00000 0.00000 0.00168 D95 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D96 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D97 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D98 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D99 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D100 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D101 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D102 0.01473 0.00000 0.00000 0.00000 0.00000 0.01473 D103 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D119 3.13648 0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.072975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740237 -1.726706 2.571940 2 9 0 -3.562987 -1.071729 1.753729 3 9 0 -7.004185 -1.083833 -1.411510 4 8 0 -0.860876 0.258436 -1.269402 5 7 0 -2.103450 2.031832 0.710589 6 7 0 1.541897 -1.033030 0.241346 7 7 0 -1.798968 2.729503 -0.403079 8 7 0 -3.482900 3.731114 0.711421 9 7 0 8.620913 0.986198 -1.665599 10 6 0 -1.547674 -0.221126 -0.144935 11 6 0 -0.889166 -1.576762 0.259134 12 6 0 -1.407280 0.798720 1.007983 13 6 0 -3.027265 -0.455956 -0.471874 14 6 0 -0.801478 -2.524465 -0.938166 15 6 0 0.471842 -1.400757 0.874601 16 6 0 -3.961824 -0.867182 0.477991 17 6 0 -3.505983 -0.269877 -1.770083 18 6 0 2.641014 -0.979574 1.066899 19 6 0 -5.299324 -1.084670 0.194700 20 6 0 -4.839758 -0.476109 -2.105840 21 6 0 -3.110425 2.639871 1.357020 22 6 0 2.392178 -1.322861 2.372488 23 6 0 -5.716753 -0.880301 -1.111866 24 6 0 3.933577 -0.568408 0.501217 25 6 0 -2.655867 3.736679 -0.357983 26 6 0 5.117455 -0.612718 1.250851 27 6 0 3.990428 -0.117238 -0.824684 28 6 0 6.322809 -0.213595 0.698911 29 6 0 5.191547 0.283500 -1.386923 30 6 0 6.367425 0.238926 -0.627061 31 6 0 7.609987 0.650999 -1.200515 32 1 0 -1.538709 -2.019643 1.021257 33 1 0 -0.345898 1.022473 1.144171 34 1 0 -1.815375 0.405586 1.939301 35 1 0 -0.137765 -2.106981 -1.696573 36 1 0 -1.789394 -2.680578 -1.379117 37 1 0 -0.406954 -3.493547 -0.621795 38 1 0 -1.036873 1.216807 -1.329805 39 1 0 -2.794836 0.038110 -2.528391 40 1 0 -5.988627 -1.401957 0.967900 41 1 0 -5.200509 -0.328862 -3.117466 42 1 0 -3.527697 2.261426 2.279964 43 1 0 3.074636 -1.355122 3.209628 44 1 0 -2.674831 4.499367 -1.124201 45 1 0 5.104026 -0.969969 2.275519 46 1 0 3.073664 -0.085950 -1.403041 47 1 0 7.234560 -0.252415 1.285439 48 1 0 5.227034 0.633188 -2.413317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429018 0.000000 3 F 8.732539 4.675546 0.000000 4 O 4.610885 4.267325 6.289843 0.000000 5 N 5.067326 3.584756 6.182869 2.934159 0.000000 6 N 2.560374 5.324344 8.704598 3.118262 4.785616 7 N 5.929257 4.713061 6.530907 2.781493 1.348967 8 N 7.147322 4.915295 6.331666 4.781021 2.188708 9 N 9.349954 12.820854 15.763670 9.517927 11.034111 10 C 3.857812 2.896539 5.667626 1.402176 2.473182 11 C 2.833110 3.104543 6.358261 2.388550 3.834090 12 C 3.665456 2.949879 6.381480 2.403528 1.446949 13 C 5.007363 2.370545 4.134373 2.416537 2.905295 14 C 3.915885 4.121004 6.385378 2.803174 5.017307 15 C 1.749067 4.142580 7.824175 3.020895 4.294380 16 C 5.218504 1.352190 3.587912 3.733132 3.451367 17 C 6.245470 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242584 9.959078 4.387960 5.630760 19 C 6.522253 2.333582 2.342320 4.862855 4.493588 20 C 7.387961 4.108671 2.352906 4.131669 4.659337 21 C 5.947321 3.760075 6.057399 4.198785 1.342230 22 C 1.712244 5.992489 10.132493 5.132857 5.850346 23 C 7.481948 3.589845 1.337420 4.990099 4.985761 24 C 3.978311 7.617125 11.115702 5.177407 6.576533 25 C 7.068702 5.329445 6.576863 4.018813 2.086508 26 C 4.705983 8.707103 12.419511 6.546069 7.708891 27 C 4.969022 8.038242 11.052609 4.886108 6.641605 28 C 6.079707 9.978877 13.521092 7.463403 8.720316 29 C 6.287104 9.399053 12.272167 6.053615 7.789301 30 C 6.764803 10.295585 13.459755 7.256812 8.761253 31 C 8.190138 11.684635 14.718294 8.480234 9.995493 32 H 2.772007 2.352181 6.055207 3.300942 4.102426 33 H 3.282712 3.886760 7.436452 2.583465 2.072628 34 H 3.387928 2.295876 6.353743 3.350894 2.058493 35 H 4.374438 4.970763 6.948080 2.510093 5.175725 36 H 4.787459 3.943191 5.453869 3.084151 5.164525 37 H 3.825928 4.633450 7.067802 3.834425 5.931539 38 H 5.200577 4.596393 6.395970 0.976267 2.442348 39 H 6.451720 4.489805 4.497199 2.318146 3.865738 40 H 6.925028 2.571051 2.606560 5.835774 5.191504 41 H 8.343607 5.192482 2.594902 4.753175 5.460646 42 H 5.848564 3.374624 6.074842 4.870514 2.131697 43 H 2.448293 6.801323 11.091039 6.176854 6.673023 44 H 8.005507 6.333121 7.070924 4.614869 3.127565 45 H 4.438825 8.683302 12.657643 7.046666 7.962885 46 H 4.892590 7.414991 10.127136 3.951843 5.979544 47 H 6.782687 10.838708 14.515738 8.504367 9.630507 48 H 7.110079 9.876005 12.391711 6.205773 8.090179 6 7 8 9 10 6 N 0.000000 7 N 5.072801 0.000000 8 N 6.940217 2.254099 0.000000 9 N 7.604354 10.639878 12.636736 0.000000 10 C 3.217739 2.972540 4.483151 10.352305 0.000000 11 C 2.491190 4.450862 5.924995 10.035685 1.560337 12 C 3.555374 2.423311 3.604869 10.380166 1.545644 13 C 4.660358 3.414761 4.374854 11.797663 1.533370 14 C 3.017786 5.374522 7.003102 10.081437 2.547822 15 C 1.296632 4.883451 6.480950 8.863269 2.551358 16 C 5.511302 4.288399 4.629058 12.897879 2.575567 17 C 5.487197 3.711991 4.708113 12.192221 2.545282 18 C 1.375665 5.969214 7.734291 6.862216 4.425933 19 C 6.841575 5.211309 5.172830 14.195852 3.864704 20 C 6.822386 4.735160 5.242017 13.547022 3.840310 21 C 6.031503 2.196793 1.321494 12.226822 3.589340 22 C 2.312736 6.456867 7.925803 7.773997 4.803506 23 C 7.385290 5.374207 5.438715 14.469247 4.330207 24 C 2.450213 6.675031 8.575209 5.392867 5.530120 25 C 6.382048 1.323146 1.351902 11.680787 4.115544 26 C 3.739035 7.857660 9.650179 4.830780 6.820961 27 C 2.823189 6.465198 8.545178 4.833850 5.580629 28 C 4.872162 8.708586 10.569428 3.508803 7.915594 29 C 4.207666 7.471156 9.567399 3.511695 6.871265 30 C 5.065346 8.540675 10.536405 2.591367 7.943103 31 C 6.460390 9.668739 11.670251 1.162168 9.259460 32 H 3.327431 4.964962 6.078411 10.930334 2.143536 33 H 2.933250 2.723847 4.167108 9.396799 2.156988 34 H 4.027895 3.299636 3.917584 11.056605 2.192822 35 H 2.780317 5.274875 7.146449 9.288873 2.819908 36 H 4.054357 5.497428 6.953281 11.040915 2.762344 37 H 3.255331 6.380587 7.964586 10.132129 3.498197 38 H 3.765678 1.930766 4.058497 9.666373 1.931964 39 H 5.256047 3.571036 4.960654 11.487498 2.702495 40 H 7.574481 6.041670 5.717768 15.035866 4.728089 41 H 7.565547 5.319020 5.839004 13.959549 4.710706 42 H 6.380453 3.225883 2.149958 12.836760 3.995458 43 H 3.356148 7.313537 8.666725 7.746664 5.822782 44 H 7.088930 2.102278 2.147719 11.841846 4.951010 45 H 4.102512 8.277216 9.913722 5.632717 7.117899 46 H 2.438704 5.715701 7.875879 5.656006 4.791437 47 H 5.840026 9.661654 11.448229 3.487802 8.898010 48 H 4.837743 7.602650 9.758283 3.493153 7.195282 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074132 0.000000 15 C 1.504035 2.895961 3.866445 2.483987 0.000000 16 C 3.161112 3.095450 1.394543 3.839255 4.483235 17 C 3.559972 3.641992 1.396117 3.617955 4.908802 18 C 3.670325 4.422045 5.896726 4.272906 2.218035 19 C 4.437995 4.399613 2.449868 4.856647 5.819668 20 C 4.734101 4.806556 2.440365 4.676209 6.160446 21 C 4.890739 2.532265 3.596653 6.104874 5.421443 22 C 3.911260 4.560577 6.181609 4.754338 2.436683 23 C 5.066586 5.087674 2.796963 5.185882 6.520401 24 C 4.932974 5.536299 7.029429 5.321535 3.579920 25 C 5.633358 3.472238 4.210594 6.555708 6.139632 26 C 6.163796 6.680068 8.326393 6.593963 4.726975 27 C 5.207236 5.773465 7.034715 5.363766 4.112838 28 C 7.352837 7.802216 9.426206 7.666525 5.972774 29 C 6.568497 7.038860 8.302589 6.633430 5.497893 30 C 7.532608 7.964471 9.421632 7.689363 6.300909 31 C 8.906689 9.284955 10.719487 8.994729 7.711610 32 H 1.094934 2.821457 2.624949 2.153531 2.108753 33 H 2.799009 1.093227 3.462237 4.138171 2.571656 34 H 2.758718 1.090160 2.832789 4.230012 3.102873 35 H 2.161141 4.167661 3.546123 1.090867 2.735199 36 H 2.170873 4.236717 2.702658 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769073 3.739956 39 H 3.742951 3.874245 2.127765 3.615119 4.931722 40 H 5.151447 5.082649 3.426008 5.639115 6.461142 41 H 5.616614 5.716586 3.426120 5.377870 7.018627 42 H 5.077133 2.872910 3.899642 6.379137 5.602048 43 H 4.946339 5.438184 7.182977 5.796190 3.496994 44 H 6.482404 4.455074 5.010486 7.271746 6.979128 45 H 6.352351 6.865277 8.598272 6.900668 4.858527 46 H 4.548557 5.164740 6.182662 4.602086 3.699439 47 H 8.294705 8.709952 10.413195 8.642022 6.871814 48 H 7.030916 7.466379 8.549204 6.963462 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630001 6.807180 0.000000 19 C 1.384363 2.782145 7.988788 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714429 4.289740 6.801735 4.473753 4.969036 22 C 6.646059 7.284090 1.372708 7.997419 8.548293 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901086 7.784278 1.469617 9.252402 9.152960 25 C 4.857974 4.332346 7.233967 5.526186 5.056873 26 C 9.115666 9.143701 2.510216 10.480815 10.508669 27 C 8.093064 7.557331 2.478433 9.395454 8.929856 28 C 10.307747 10.134310 3.778591 11.665632 11.512533 29 C 9.412023 8.723535 3.757901 10.697280 10.085679 30 C 10.446914 9.952365 4.270877 11.770312 11.326916 31 C 11.791059 11.168582 5.700055 13.099980 12.533401 32 H 2.737662 3.837112 4.307424 3.962272 4.801891 33 H 4.133946 4.488784 3.596638 5.466075 5.744832 34 H 2.891817 4.132061 4.747542 4.171618 5.127128 35 H 4.570477 3.837349 4.077921 5.591398 4.993594 36 H 3.384777 2.985132 5.339000 4.164545 3.833084 37 H 4.554605 4.616773 4.296727 5.514040 5.563908 38 H 4.020756 2.915576 4.908678 5.078327 4.234398 39 H 3.349589 1.084259 6.596230 3.866306 2.150506 40 H 2.152655 3.865446 8.640538 1.083350 3.409542 41 H 3.840761 2.165719 8.911891 3.398744 1.084071 42 H 3.636448 4.776070 7.073090 4.322423 5.333936 43 H 7.563841 8.323450 2.218187 8.904277 9.574157 44 H 5.746583 4.884022 7.942161 6.309432 5.514153 45 H 9.242906 9.538831 2.743590 10.610027 10.877456 46 H 7.324391 6.592443 2.662020 8.582375 7.954143 47 H 11.242283 11.166727 4.655877 12.608751 12.543523 48 H 9.749148 8.803117 4.626057 10.979845 10.132392 21 22 23 24 25 21 C 0.000000 22 C 6.856607 0.000000 23 C 5.027917 8.836931 0.000000 24 C 7.787388 2.539047 9.789187 0.000000 25 C 2.085868 7.650959 5.590516 7.917877 0.000000 26 C 8.848085 3.031419 11.092074 1.401956 9.051526 27 C 7.923610 3.772246 9.741360 1.401714 7.696994 28 C 9.877311 4.413749 12.193213 2.423510 9.866018 29 C 9.055631 4.954799 10.973655 2.423491 8.635107 30 C 9.976511 5.219106 12.145579 2.801503 9.681244 31 C 11.199278 6.624802 13.414721 4.230702 10.752630 32 H 4.928904 4.214641 4.827460 5.685282 6.023752 33 H 3.209967 3.808729 6.128323 4.610661 3.867730 34 H 2.647307 4.569320 5.117018 6.005597 4.132810 35 H 6.379165 4.855174 5.742102 4.875789 6.502387 36 H 6.126887 5.779575 4.328576 6.383519 6.555508 37 H 6.988797 4.638184 5.938282 5.353299 7.576502 38 H 3.680185 5.649361 5.132898 5.589723 3.148863 39 H 4.686701 7.264707 3.374555 7.403914 4.290617 40 H 4.977131 8.498059 2.161358 9.968085 6.266645 41 H 5.762191 9.422129 2.143135 9.827704 5.533406 42 H 1.081279 6.921026 5.115361 8.175727 3.145668 43 H 7.592570 1.080552 9.807614 2.948251 8.455350 44 H 3.131122 8.473474 6.180151 8.485010 1.081269 45 H 9.019523 2.736431 11.338946 2.163181 9.450069 46 H 7.300068 4.031004 8.831037 2.144392 6.966503 47 H 10.741935 5.077026 13.186274 3.407542 10.790470 48 H 9.367787 5.896309 11.124338 3.407547 8.717579 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807104 6.131720 8.072742 7.510002 8.386003 33 H 5.703810 4.896841 6.796894 6.133173 6.987125 34 H 7.040954 6.451380 8.255421 7.757295 8.577425 35 H 6.207856 4.664895 7.145786 5.849089 6.997474 36 H 7.674460 6.347003 8.729950 7.584151 8.696137 37 H 6.505773 5.547756 7.602109 6.796670 7.734572 38 H 6.919732 5.225760 7.767023 6.298217 7.501582 39 H 8.792645 6.997611 9.675240 8.071275 9.359617 40 H 11.137684 10.219853 12.371580 11.549123 12.566162 41 H 11.208173 9.474964 12.139393 10.552942 11.846586 42 H 9.168338 8.474614 10.279004 9.663512 10.509746 43 H 2.925932 4.318183 4.261151 5.319274 5.301286 44 H 9.617381 8.113472 10.319558 8.928744 10.008043 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302509 3.269920 0.000000 34 H 9.937611 2.607889 1.781051 0.000000 35 H 8.238943 3.058901 4.231623 4.727256 0.000000 36 H 9.973949 2.502295 4.707787 4.531775 1.776983 37 H 9.043425 2.480501 4.849413 4.872997 1.774873 38 H 8.666316 4.031618 2.575999 3.457050 3.462728 39 H 10.507104 4.290945 4.522608 4.588534 3.514736 40 H 13.922606 4.492900 6.144048 4.650469 6.467539 41 H 12.990136 5.778975 6.599614 6.129391 5.550858 42 H 11.779441 4.885485 3.598455 2.547987 6.810835 43 H 6.636512 5.149126 4.649637 5.350330 5.912328 44 H 10.981496 6.956383 4.760067 5.184858 7.099870 45 H 4.581505 6.841120 5.911975 7.062812 6.674331 46 H 4.600254 5.557911 4.405712 5.942690 3.805786 47 H 2.671529 8.953386 7.688214 9.097353 8.165965 48 H 2.673887 8.037978 6.623053 8.282065 6.066574 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969676 4.804738 0.000000 39 H 3.118174 4.670085 2.432359 0.000000 40 H 4.977642 6.169031 6.054522 4.949560 0.000000 41 H 4.493120 6.262728 4.787556 2.503785 4.296846 42 H 6.390147 7.160932 4.508422 5.347943 4.604135 43 H 6.817052 5.601262 6.642723 8.325663 9.336502 44 H 7.238826 8.323602 3.674287 4.678564 7.084050 45 H 7.987603 6.718169 7.449228 9.299775 11.177810 46 H 5.511987 4.933231 4.312662 5.976713 9.459300 47 H 9.717385 8.516761 8.798563 10.733988 13.276857 48 H 7.828210 7.209807 6.383662 8.044735 11.889722 41 42 43 44 45 41 H 0.000000 42 H 6.216120 0.000000 43 H 10.467251 7.585150 0.000000 44 H 5.802064 4.162224 9.279736 0.000000 45 H 11.648122 9.216755 2.267008 10.098632 0.000000 46 H 8.453413 7.915344 4.784089 7.358538 4.293677 47 H 13.191753 11.096606 4.714174 11.250859 2.456485 48 H 10.495476 10.065951 6.340639 8.890930 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757731 0.0628114 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1739755064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1456. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3648 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1456. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2411 908. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000141 -0.000001167 -0.000000724 2 9 0.000000065 -0.000000862 -0.000000403 3 9 0.000000042 0.000000128 -0.000000239 4 8 -0.000000057 0.000000412 0.000000097 5 7 -0.000000025 -0.000000371 0.000000924 6 7 0.000000107 -0.000000010 -0.000000353 7 7 -0.000000502 -0.000000277 0.000000703 8 7 -0.000000582 -0.000000772 0.000001130 9 7 -0.000000094 0.000001128 0.000000283 10 6 0.000000065 -0.000000022 0.000000018 11 6 0.000000068 -0.000000116 -0.000000493 12 6 -0.000000036 -0.000000402 0.000000354 13 6 0.000000025 0.000000016 -0.000000209 14 6 0.000000141 0.000000245 -0.000000947 15 6 0.000000127 -0.000000194 -0.000000441 16 6 0.000000028 -0.000000487 -0.000000008 17 6 -0.000000047 0.000000474 -0.000000053 18 6 -0.000000013 -0.000000379 -0.000000444 19 6 0.000000140 -0.000000377 -0.000000213 20 6 -0.000000019 0.000000511 -0.000000036 21 6 0.000000025 -0.000000570 0.000001267 22 6 0.000000165 -0.000000585 -0.000000457 23 6 -0.000000004 0.000000112 -0.000000360 24 6 0.000000059 0.000000026 -0.000000183 25 6 0.000000234 0.000000397 0.000002045 26 6 0.000000047 -0.000000207 -0.000000273 27 6 -0.000000067 0.000000565 -0.000000100 28 6 -0.000000041 0.000000038 0.000000057 29 6 -0.000000155 0.000000825 0.000000016 30 6 -0.000000041 0.000000603 -0.000000001 31 6 0.000000086 0.000000970 0.000000080 32 1 0.000000116 -0.000000470 -0.000000721 33 1 -0.000000071 -0.000000456 0.000000425 34 1 -0.000000014 -0.000000847 0.000000206 35 1 0.000000093 0.000000655 -0.000000757 36 1 0.000000118 0.000000430 -0.000000942 37 1 0.000000175 0.000000212 -0.000001272 38 1 -0.000000116 0.000000450 0.000000564 39 1 -0.000000025 0.000000796 0.000000119 40 1 0.000000068 -0.000000731 -0.000000387 41 1 -0.000000041 0.000000878 -0.000000002 42 1 -0.000000114 -0.000001057 0.000000983 43 1 0.000000125 -0.000001039 -0.000000535 44 1 -0.000000284 0.000000227 0.000001786 45 1 0.000000092 -0.000000567 -0.000000441 46 1 -0.000000005 0.000000694 -0.000000045 47 1 0.000000074 -0.000000063 -0.000000172 48 1 -0.000000072 0.000001234 0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000052 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= -1.77D-11 DEPred=-1.07D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-6.74224048D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390889D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 -0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 -0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94473 0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93100 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 -0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05250 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 -0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 -0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 -0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 -0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 0.00000 0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12695 D3 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D4 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D5 -2.79238 -0.00000 0.00000 0.00000 0.00000 -2.79238 D6 -0.71241 0.00000 0.00000 0.00000 0.00000 -0.71241 D7 1.41114 0.00000 0.00000 0.00000 0.00000 1.41114 D8 3.10117 0.00000 0.00000 0.00001 0.00001 3.10118 D9 0.00207 0.00000 0.00000 0.00001 0.00001 0.00208 D10 -0.99656 0.00000 0.00000 0.00001 0.00001 -0.99655 D11 1.08634 0.00000 0.00000 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D103 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 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 0.000021 0.000004 NO Predicted change in Energy=-1.229646D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726749 2.571930 2 9 0 -3.562982 -1.071723 1.753734 3 9 0 -7.004195 -1.083816 -1.411489 4 8 0 -0.860877 0.258417 -1.269414 5 7 0 -2.103432 2.031830 0.710574 6 7 0 1.541891 -1.033035 0.241345 7 7 0 -1.798952 2.729490 -0.403101 8 7 0 -3.482863 3.731127 0.711408 9 7 0 8.620897 0.986251 -1.665579 10 6 0 -1.547673 -0.221136 -0.144941 11 6 0 -0.889171 -1.576773 0.259132 12 6 0 -1.407270 0.798714 1.007971 13 6 0 -3.027267 -0.455960 -0.471873 14 6 0 -0.801488 -2.524482 -0.938166 15 6 0 0.471839 -1.400774 0.874598 16 6 0 -3.961824 -0.867177 0.477998 17 6 0 -3.505990 -0.269883 -1.770080 18 6 0 2.641009 -0.979588 1.066897 19 6 0 -5.299326 -1.084658 0.194714 20 6 0 -4.839767 -0.476107 -2.105831 21 6 0 -3.110394 2.639884 1.357011 22 6 0 2.392177 -1.322893 2.372482 23 6 0 -5.716760 -0.880291 -1.111851 24 6 0 3.933570 -0.568409 0.501220 25 6 0 -2.655834 3.736681 -0.357999 26 6 0 5.117448 -0.612717 1.250854 27 6 0 3.990419 -0.117227 -0.824678 28 6 0 6.322799 -0.213580 0.698918 29 6 0 5.191535 0.283524 -1.386913 30 6 0 6.367414 0.238953 -0.627051 31 6 0 7.609973 0.651040 -1.200499 32 1 0 -1.538715 -2.019649 1.021257 33 1 0 -0.345885 1.022461 1.144156 34 1 0 -1.815365 0.405587 1.939291 35 1 0 -0.137771 -2.107005 -1.696573 36 1 0 -1.789405 -2.680588 -1.379118 37 1 0 -0.406973 -3.493565 -0.621791 38 1 0 -1.036868 1.216789 -1.329819 39 1 0 -2.794844 0.038098 -2.528392 40 1 0 -5.988627 -1.401939 0.967917 41 1 0 -5.200522 -0.328862 -3.117456 42 1 0 -3.527663 2.261448 2.279960 43 1 0 3.074637 -1.355164 3.209620 44 1 0 -2.674797 4.499365 -1.124222 45 1 0 5.104022 -0.969977 2.275519 46 1 0 3.073655 -0.085941 -1.403035 47 1 0 7.234551 -0.252398 1.285446 48 1 0 5.227021 0.633222 -2.413304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429019 0.000000 3 F 8.732539 4.675545 0.000000 4 O 4.610898 4.267325 6.289843 0.000000 5 N 5.067349 3.584760 6.182870 2.934159 0.000000 6 N 2.560373 5.324335 8.704598 3.118259 4.785599 7 N 5.929281 4.713063 6.530904 2.781490 1.348967 8 N 7.147345 4.915305 6.331677 4.781023 2.188708 9 N 9.349953 12.820837 15.763668 9.517916 11.034064 10 C 3.857823 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358262 2.388551 3.834090 12 C 3.665478 2.949880 6.381479 2.403529 1.446949 13 C 5.007369 2.370545 4.134372 2.416537 2.905297 14 C 3.915874 4.121005 6.385383 2.803173 5.017308 15 C 1.749067 4.142575 7.824176 3.020900 4.294379 16 C 5.218506 1.352190 3.587912 3.733133 3.451370 17 C 6.245476 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242575 9.959077 4.387963 5.630748 19 C 6.522253 2.333582 2.342320 4.862854 4.493590 20 C 7.387965 4.108672 2.352906 4.131668 4.659337 21 C 5.947343 3.760086 6.057410 4.198787 1.342230 22 C 1.712244 5.992484 10.132492 5.132866 5.850351 23 C 7.481950 3.589845 1.337420 4.990098 4.985762 24 C 3.978311 7.617113 11.115701 5.177404 6.576509 25 C 7.068724 5.329454 6.576874 4.018814 2.086508 26 C 4.705983 8.707091 12.419510 6.546068 7.708868 27 C 4.969022 8.038229 11.052609 4.886100 6.641571 28 C 6.079707 9.978863 13.521091 7.463399 8.720285 29 C 6.287104 9.399039 12.272166 6.053605 7.789260 30 C 6.764803 10.295570 13.459754 7.256804 8.761214 31 C 8.190137 11.684619 14.718292 8.480224 9.995450 32 H 2.772005 2.352178 6.055204 3.300942 4.102427 33 H 3.282737 3.886760 7.436451 2.583467 2.072628 34 H 3.387949 2.295875 6.353739 3.350895 2.058493 35 H 4.374427 4.970765 6.948091 2.510093 5.175726 36 H 4.787451 3.943194 5.453876 3.084144 5.164524 37 H 3.825910 4.633447 7.067804 3.834425 5.931540 38 H 5.200594 4.596394 6.395971 0.976268 2.442347 39 H 6.451727 4.489805 4.497199 2.318144 3.865737 40 H 6.925027 2.571052 2.606559 5.835774 5.191506 41 H 8.343611 5.192482 2.594902 4.753175 5.460646 42 H 5.848585 3.374639 6.074855 4.870518 2.131697 43 H 2.448293 6.801318 11.091038 6.176865 6.673032 44 H 8.005529 6.333128 7.070935 4.614869 3.127565 45 H 4.438825 8.683292 12.657641 7.046667 7.962869 46 H 4.892589 7.414979 10.127136 3.951833 5.979509 47 H 6.782687 10.838695 14.515736 8.504364 9.630478 48 H 7.110080 9.875990 12.391710 6.205760 8.090133 6 7 8 9 10 6 N 0.000000 7 N 5.072785 0.000000 8 N 6.940199 2.254099 0.000000 9 N 7.604354 10.639830 12.636670 0.000000 10 C 3.217733 2.972538 4.483155 10.352291 0.000000 11 C 2.491191 4.450860 5.924997 10.035686 1.560337 12 C 3.555358 2.423311 3.604869 10.380133 1.545644 13 C 4.660354 3.414759 4.374862 11.797653 1.533371 14 C 3.017795 5.374519 7.003106 10.081454 2.547822 15 C 1.296632 4.883451 6.480949 8.863269 2.551359 16 C 5.511297 4.288399 4.629069 12.897867 2.575567 17 C 5.487197 3.711987 4.708120 12.192218 2.545282 18 C 1.375665 5.969205 7.734276 6.862216 4.425930 19 C 6.841571 5.211308 5.172842 14.195843 3.864705 20 C 6.822387 4.735156 5.242027 13.547021 3.840311 21 C 6.031484 2.196794 1.321494 12.226763 3.589344 22 C 2.312736 6.456875 7.925805 7.773997 4.803510 23 C 7.385289 5.374204 5.438726 14.469243 4.330207 24 C 2.450213 6.675009 8.575178 5.392867 5.530113 25 C 6.382030 1.323146 1.351902 11.680724 4.115547 26 C 3.739035 7.857640 9.650147 4.830780 6.820954 27 C 2.823189 6.465163 8.545135 4.833850 5.580618 28 C 4.872162 8.708556 10.569385 3.508803 7.915585 29 C 4.207666 7.471114 9.567346 3.511695 6.871252 30 C 5.065346 8.540636 10.536352 2.591367 7.943092 31 C 6.460390 9.668695 11.670190 1.162168 9.259447 32 H 3.327432 4.964961 6.078416 10.930336 2.143536 33 H 2.933229 2.723849 4.167106 9.396760 2.156988 34 H 4.027881 3.299636 3.917584 11.056574 2.192821 35 H 2.780324 5.274872 7.146453 9.288889 2.819909 36 H 4.054363 5.497422 6.953286 11.040931 2.762341 37 H 3.255347 6.380584 7.964590 10.132161 3.498196 38 H 3.765669 1.930763 4.058497 9.666349 1.931964 39 H 5.256049 3.571030 4.960659 11.487497 2.702495 40 H 7.574477 6.041670 5.717780 15.035856 4.728089 41 H 7.565549 5.319015 5.839012 13.959552 4.710706 42 H 6.380435 3.225884 2.149958 12.836702 3.995464 43 H 3.356149 7.313550 8.666731 7.746664 5.822787 44 H 7.088912 2.102278 2.147719 11.841779 4.951012 45 H 4.102513 8.277204 9.913698 5.632717 7.117895 46 H 2.438704 5.715665 7.875837 5.656007 4.791425 47 H 5.840027 9.661626 11.448186 3.487801 8.898002 48 H 4.837742 7.602601 9.758223 3.493153 7.195267 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074134 0.000000 15 C 1.504035 2.895960 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839257 4.483233 17 C 3.559972 3.641991 1.396117 3.617959 4.908804 18 C 3.670325 4.422035 5.896724 4.272911 2.218035 19 C 4.437995 4.399612 2.449868 4.856650 5.819666 20 C 4.734102 4.806555 2.440365 4.676214 6.160448 21 C 4.890743 2.532265 3.596662 6.104879 5.421442 22 C 3.911260 4.560582 6.181610 4.754336 2.436683 23 C 5.066587 5.087673 2.796963 5.185887 6.520402 24 C 4.932975 5.536280 7.029425 5.321544 3.579921 25 C 5.633360 3.472238 4.210602 6.555711 6.139632 26 C 6.163797 6.680050 8.326388 6.593972 4.726975 27 C 5.207237 5.773438 7.034708 5.363779 4.112838 28 C 7.352838 7.802193 9.426199 7.666537 5.972774 29 C 6.568497 7.038829 8.302580 6.633446 5.497893 30 C 7.532609 7.964442 9.421624 7.689377 6.300909 31 C 8.906690 9.284924 10.719478 8.994745 7.711610 32 H 1.094934 2.821458 2.624947 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138169 2.571654 34 H 2.758717 1.090160 2.832787 4.230012 3.102871 35 H 2.161141 4.167660 3.546128 1.090867 2.735198 36 H 2.170873 4.236716 2.702659 1.093063 3.439532 37 H 2.163939 4.698977 4.014407 1.093096 2.718688 38 H 3.217230 2.403591 2.737855 3.769072 3.739958 39 H 3.742952 3.874244 2.127765 3.615122 4.931725 40 H 5.151446 5.082649 3.426008 5.639119 6.461140 41 H 5.616616 5.716585 3.426120 5.377876 7.018630 42 H 5.077138 2.872911 3.899653 6.379145 5.602047 43 H 4.946339 5.438192 7.182979 5.796187 3.496994 44 H 6.482405 4.455074 5.010492 7.271748 6.979128 45 H 6.352352 6.865265 8.598269 6.900674 4.858527 46 H 4.548557 5.164712 6.182655 4.602100 3.699439 47 H 8.294706 8.709930 10.413189 8.642033 6.871815 48 H 7.030916 7.466346 8.549195 6.963479 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629996 6.807182 0.000000 19 C 1.384363 2.782145 7.988784 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714441 4.289748 6.801719 4.473765 4.969045 22 C 6.646057 7.284094 1.372708 7.997416 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901079 7.784278 1.469617 9.252396 9.152960 25 C 4.857984 4.332354 7.233953 5.526197 5.056883 26 C 9.115659 9.143701 2.510216 10.480809 10.508669 27 C 8.093055 7.557329 2.478433 9.395448 8.929856 28 C 10.307738 10.134309 3.778591 11.665625 11.512533 29 C 9.412013 8.723532 3.757901 10.697272 10.085678 30 C 10.446904 9.952363 4.270877 11.770304 11.326915 31 C 11.791048 11.168578 5.700055 13.099972 12.533400 32 H 2.737659 3.837110 4.307425 3.962269 4.801889 33 H 4.133946 4.488784 3.596625 5.466075 5.744832 34 H 2.891814 4.132059 4.747531 4.171615 5.127125 35 H 4.570483 3.837358 4.077923 5.591405 4.993605 36 H 3.384781 2.985132 5.339003 4.164551 3.833087 37 H 4.554604 4.616774 4.296737 5.514040 5.563910 38 H 4.020757 2.915576 4.908676 5.078328 4.234399 39 H 3.349589 1.084259 6.596233 3.866306 2.150506 40 H 2.152655 3.865446 8.640533 1.083350 3.409542 41 H 3.840761 2.165719 8.911895 3.398744 1.084071 42 H 3.636463 4.776080 7.073073 4.322439 5.333948 43 H 7.563839 8.323455 2.218187 8.904274 9.574161 44 H 5.746592 4.884029 7.942148 6.309442 5.514161 45 H 9.242900 9.538831 2.743590 10.610021 10.877457 46 H 7.324382 6.592441 2.662020 8.582369 7.954144 47 H 11.242274 11.166726 4.655877 12.608744 12.543523 48 H 9.749137 8.803113 4.626057 10.979838 10.132392 21 22 23 24 25 21 C 0.000000 22 C 6.856608 0.000000 23 C 5.027928 8.836931 0.000000 24 C 7.787359 2.539047 9.789185 0.000000 25 C 2.085868 7.650963 5.590527 7.917848 0.000000 26 C 8.848054 3.031419 11.092071 1.401956 9.051497 27 C 7.923570 3.772246 9.741358 1.401714 7.696952 28 C 9.877271 4.413749 12.193210 2.423510 9.865977 29 C 9.055582 4.954799 10.973652 2.423491 8.635055 30 C 9.976463 5.219105 12.145575 2.801503 9.681193 31 C 11.199224 6.624802 13.414718 4.230702 10.752571 32 H 4.928910 4.214641 4.827457 5.685283 6.023756 33 H 3.209964 3.808734 6.128322 4.610637 3.867728 34 H 2.647307 4.569322 5.117015 6.005578 4.132810 35 H 6.379170 4.855171 5.742112 4.875796 6.502391 36 H 6.126894 5.779573 4.328582 6.383527 6.555511 37 H 6.988801 4.638182 5.938283 5.353318 7.576505 38 H 3.680185 5.649369 5.132899 5.589713 3.148864 39 H 4.686706 7.264713 3.374555 7.403915 4.290623 40 H 4.977143 8.498055 2.161357 9.968079 6.266656 41 H 5.762199 9.422133 2.143135 9.827708 5.533415 42 H 1.081279 6.921024 5.115375 8.175697 3.145668 43 H 7.592573 1.080552 9.807613 2.948251 8.455358 44 H 3.131122 8.473479 6.180161 8.484981 1.081269 45 H 9.019499 2.736430 11.338944 2.163181 9.450048 46 H 7.300030 4.031004 8.831035 2.144392 6.966462 47 H 10.741894 5.077025 13.186271 3.407542 10.790430 48 H 9.367734 5.896310 11.124335 3.407547 8.717519 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807105 6.131721 8.072744 7.510004 8.386005 33 H 5.703789 4.896808 6.796866 6.133136 6.987091 34 H 7.040936 6.451355 8.255399 7.757266 8.577397 35 H 6.207862 4.664908 7.145796 5.849104 6.997487 36 H 7.674468 6.347013 8.729961 7.584164 8.696149 37 H 6.505791 5.547781 7.602132 6.796698 7.734600 38 H 6.919723 5.225741 7.767009 6.298194 7.501562 39 H 8.792646 6.997611 9.675241 8.071274 9.359616 40 H 11.137677 10.219845 12.371572 11.549115 12.566153 41 H 11.208176 9.474967 12.139396 10.552945 11.846589 42 H 9.168306 8.474575 10.278963 9.663465 10.509698 43 H 2.925931 4.318183 4.261150 5.319274 5.301286 44 H 9.617351 8.113429 10.319516 8.928689 10.007990 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302472 3.269920 0.000000 34 H 9.937581 2.607890 1.781051 0.000000 35 H 8.238958 3.058901 4.231620 4.727256 0.000000 36 H 9.973963 2.502295 4.707784 4.531775 1.776983 37 H 9.043455 2.480499 4.849412 4.872996 1.774874 38 H 8.666294 4.031617 2.575999 3.457049 3.462728 39 H 10.507103 4.290943 4.522608 4.588532 3.514744 40 H 13.922596 4.492898 6.144047 4.650466 6.467546 41 H 12.990139 5.778973 6.599614 6.129388 5.550869 42 H 11.779387 4.885493 3.598451 2.547988 6.810842 43 H 6.636511 5.149125 4.649647 5.350336 5.912323 44 H 10.981434 6.956385 4.760065 5.184858 7.099873 45 H 4.581505 6.841121 5.911960 7.062799 6.674334 46 H 4.600254 5.557911 4.405678 5.942664 3.805801 47 H 2.671529 8.953389 7.688188 9.097331 8.165974 48 H 2.673887 8.037979 6.623013 8.282034 6.066591 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969671 4.804738 0.000000 39 H 3.118172 4.670086 2.432359 0.000000 40 H 4.977649 6.169031 6.054523 4.949560 0.000000 41 H 4.493123 6.262731 4.787556 2.503785 4.296846 42 H 6.390158 7.160939 4.508424 5.347950 4.604152 43 H 6.817050 5.601257 6.642734 8.325669 9.336497 44 H 7.238826 8.323604 3.674287 4.678568 7.084060 45 H 7.987608 6.718182 7.449223 9.299777 11.177803 46 H 5.511997 4.933256 4.312640 5.976713 9.459293 47 H 9.717396 8.516784 8.798550 10.733989 13.276849 48 H 7.828224 7.209838 6.383634 8.044733 11.889714 41 42 43 44 45 41 H 0.000000 42 H 6.216130 0.000000 43 H 10.467255 7.585151 0.000000 44 H 5.802072 4.162224 9.279745 0.000000 45 H 11.648125 9.216730 2.267006 10.098611 0.000000 46 H 8.453417 7.915308 4.784090 7.358496 4.293678 47 H 13.191756 11.096564 4.714173 11.250818 2.456485 48 H 10.495479 10.065900 6.340640 8.890867 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484919 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757724 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741273773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 490. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1327 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3153 597. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000127 -0.000000682 -0.000000507 2 9 0.000000092 -0.000000898 -0.000000256 3 9 0.000000005 0.000000116 -0.000000295 4 8 0.000000021 0.000000456 0.000000205 5 7 -0.000000195 -0.000000491 0.000000793 6 7 -0.000000022 0.000000045 -0.000000382 7 7 0.000000257 0.000000486 0.000001689 8 7 0.000000303 -0.000000056 0.000001977 9 7 -0.000000104 0.000001121 0.000000265 10 6 -0.000000104 -0.000000041 -0.000000028 11 6 0.000000114 -0.000000219 -0.000000591 12 6 -0.000000012 -0.000000584 0.000000395 13 6 -0.000000011 -0.000000029 0.000000037 14 6 0.000000086 0.000000374 -0.000000880 15 6 0.000000074 -0.000000433 -0.000000610 16 6 0.000000125 -0.000000336 -0.000000432 17 6 0.000000008 0.000000459 0.000000041 18 6 0.000000183 -0.000000141 -0.000000285 19 6 -0.000000025 -0.000000407 -0.000000366 20 6 0.000000026 0.000000534 -0.000000103 21 6 -0.000000360 -0.000000886 0.000000818 22 6 0.000000032 -0.000000962 -0.000000581 23 6 0.000000072 0.000000054 -0.000000016 24 6 -0.000000009 0.000000047 -0.000000291 25 6 -0.000000911 -0.000000551 0.000000811 26 6 0.000000045 -0.000000142 -0.000000286 27 6 0.000000053 0.000000512 -0.000000051 28 6 0.000000062 0.000000136 -0.000000304 29 6 0.000000019 0.000000830 0.000000095 30 6 -0.000000053 0.000000595 0.000000055 31 6 -0.000000123 0.000000876 0.000000218 32 1 0.000000139 -0.000000490 -0.000000698 33 1 -0.000000025 -0.000000484 0.000000426 34 1 0.000000028 -0.000000817 0.000000225 35 1 0.000000095 0.000000616 -0.000000782 36 1 0.000000145 0.000000398 -0.000000958 37 1 0.000000214 0.000000197 -0.000001305 38 1 -0.000000111 0.000000415 0.000000462 39 1 -0.000000071 0.000000808 0.000000074 40 1 0.000000117 -0.000000716 -0.000000404 41 1 -0.000000040 0.000000881 -0.000000011 42 1 -0.000000081 -0.000001101 0.000000926 43 1 0.000000125 -0.000001082 -0.000000531 44 1 -0.000000285 0.000000314 0.000001825 45 1 0.000000096 -0.000000579 -0.000000383 46 1 -0.000000040 0.000000732 -0.000000047 47 1 0.000000002 -0.000000087 -0.000000174 48 1 -0.000000087 0.000001211 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001977 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000489 RMS 0.000000065 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 2.23D-11 DEPred=-1.23D-11 R=-1.81D+00 Trust test=-1.81D+00 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.18283441D-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= 2.34390885D-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 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 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 0.000145 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.185394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740238 -1.726693 2.571943 2 9 0 -3.562988 -1.071733 1.753727 3 9 0 -7.004180 -1.083841 -1.411518 4 8 0 -0.860875 0.258445 -1.269396 5 7 0 -2.103459 2.031834 0.710596 6 7 0 1.541898 -1.033024 0.241347 7 7 0 -1.798974 2.729509 -0.403069 8 7 0 -3.482917 3.731109 0.711424 9 7 0 8.620921 0.986174 -1.665608 10 6 0 -1.547674 -0.221121 -0.144932 11 6 0 -0.889164 -1.576756 0.259136 12 6 0 -1.407285 0.798723 1.007988 13 6 0 -3.027264 -0.455954 -0.471874 14 6 0 -0.801474 -2.524458 -0.938166 15 6 0 0.471843 -1.400749 0.874603 16 6 0 -3.961824 -0.867184 0.477989 17 6 0 -3.505981 -0.269874 -1.770083 18 6 0 2.641016 -0.979568 1.066900 19 6 0 -5.299323 -1.084676 0.194695 20 6 0 -4.839754 -0.476109 -2.105843 21 6 0 -3.110441 2.639865 1.357022 22 6 0 2.392180 -1.322851 2.372490 23 6 0 -5.716750 -0.880306 -1.111871 24 6 0 3.933580 -0.568407 0.501217 25 6 0 -2.655880 3.736680 -0.357976 26 6 0 5.117458 -0.612716 1.250851 27 6 0 3.990432 -0.117243 -0.824687 28 6 0 6.322812 -0.213600 0.698908 29 6 0 5.191552 0.283488 -1.386928 30 6 0 6.367431 0.238915 -0.627066 31 6 0 7.609993 0.650981 -1.200522 32 1 0 -1.538706 -2.019639 1.021258 33 1 0 -0.345904 1.022479 1.144178 34 1 0 -1.815380 0.405587 1.939305 35 1 0 -0.137763 -2.106971 -1.696573 36 1 0 -1.789390 -2.680574 -1.379116 37 1 0 -0.406947 -3.493539 -0.621796 38 1 0 -1.036875 1.216816 -1.329799 39 1 0 -2.794833 0.038117 -2.528389 40 1 0 -5.988626 -1.401967 0.967893 41 1 0 -5.200503 -0.328861 -3.117470 42 1 0 -3.527715 2.261415 2.279963 43 1 0 3.074638 -1.355113 3.209629 44 1 0 -2.674845 4.499370 -1.124193 45 1 0 5.104028 -0.969962 2.275521 46 1 0 3.073668 -0.085956 -1.403044 47 1 0 7.234564 -0.252420 1.285436 48 1 0 5.227040 0.633172 -2.413324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429019 0.000000 3 F 8.732539 4.675546 0.000000 4 O 4.610881 4.267325 6.289844 0.000000 5 N 5.067321 3.584756 6.182869 2.934159 0.000000 6 N 2.560374 5.324346 8.704597 3.118262 4.785622 7 N 5.929252 4.713062 6.530910 2.781494 1.348967 8 N 7.147319 4.915291 6.331660 4.781020 2.188708 9 N 9.349954 12.820861 15.763670 9.517932 11.034131 10 C 3.857810 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358260 2.388550 3.834090 12 C 3.665452 2.949879 6.381481 2.403528 1.446949 13 C 5.007362 2.370545 4.134372 2.416537 2.905295 14 C 3.915887 4.121002 6.385374 2.803175 5.017307 15 C 1.749067 4.142581 7.824175 3.020894 4.294381 16 C 5.218504 1.352190 3.587912 3.733132 3.451366 17 C 6.245469 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242587 9.959078 4.387960 5.630766 19 C 6.522253 2.333582 2.342320 4.862855 4.493588 20 C 7.387960 4.108671 2.352906 4.131669 4.659337 21 C 5.947318 3.760071 6.057393 4.198783 1.342230 22 C 1.712244 5.992492 10.132494 5.132855 5.850348 23 C 7.481949 3.589845 1.337420 4.990099 4.985762 24 C 3.978312 7.617129 11.115702 5.177408 6.576543 25 C 7.068697 5.329443 6.576860 4.018811 2.086508 26 C 4.705983 8.707108 12.419512 6.546070 7.708901 27 C 4.969022 8.038247 11.052610 4.886112 6.641620 28 C 6.079707 9.978882 13.521093 7.463405 8.720330 29 C 6.287104 9.399059 12.272167 6.053620 7.789319 30 C 6.764803 10.295591 13.459756 7.256816 8.761270 31 C 8.190138 11.684642 14.718295 8.480238 9.995513 32 H 2.772008 2.352181 6.055207 3.300942 4.102425 33 H 3.282707 3.886761 7.436452 2.583464 2.072628 34 H 3.387924 2.295876 6.353744 3.350894 2.058493 35 H 4.374440 4.970760 6.948075 2.510093 5.175725 36 H 4.787460 3.943187 5.453865 3.084155 5.164525 37 H 3.825931 4.633449 7.067800 3.834426 5.931539 38 H 5.200573 4.596393 6.395970 0.976267 2.442348 39 H 6.451719 4.489805 4.497198 2.318146 3.865738 40 H 6.925029 2.571051 2.606560 5.835774 5.191504 41 H 8.343606 5.192482 2.594902 4.753176 5.460646 42 H 5.848563 3.374618 6.074833 4.870511 2.131696 43 H 2.448292 6.801326 11.091040 6.176852 6.673024 44 H 8.005502 6.333119 7.070923 4.614868 3.127565 45 H 4.438825 8.683306 12.657644 7.046666 7.962891 46 H 4.892590 7.414996 10.127136 3.951848 5.979561 47 H 6.782687 10.838713 14.515739 8.504369 9.630520 48 H 7.110080 9.876012 12.391711 6.205779 8.090200 6 7 8 9 10 6 N 0.000000 7 N 5.072805 0.000000 8 N 6.940224 2.254099 0.000000 9 N 7.604354 10.639898 12.636766 0.000000 10 C 3.217741 2.972541 4.483149 10.352311 0.000000 11 C 2.491190 4.450863 5.924993 10.035684 1.560337 12 C 3.555379 2.423311 3.604869 10.380182 1.545644 13 C 4.660359 3.414763 4.374849 11.797667 1.533370 14 C 3.017784 5.374524 7.003099 10.081430 2.547822 15 C 1.296631 4.883451 6.480951 8.863269 2.551358 16 C 5.511303 4.288401 4.629054 12.897883 2.575567 17 C 5.487197 3.711994 4.708107 12.192223 2.545282 18 C 1.375665 5.969218 7.734299 6.862216 4.425935 19 C 6.841575 5.211312 5.172825 14.195856 3.864704 20 C 6.822385 4.735163 5.242011 13.547023 3.840310 21 C 6.031509 2.196793 1.321494 12.226848 3.589337 22 C 2.312736 6.456866 7.925807 7.773998 4.803506 23 C 7.385289 5.374210 5.438709 14.469249 4.330207 24 C 2.450213 6.675040 8.575223 5.392867 5.530123 25 C 6.382053 1.323146 1.351902 11.680814 4.115543 26 C 3.739035 7.857668 9.650194 4.830780 6.820963 27 C 2.823189 6.465213 8.545197 4.833850 5.580634 28 C 4.872161 8.708597 10.569447 3.508803 7.915598 29 C 4.207666 7.471174 9.567423 3.511695 6.871270 30 C 5.065346 8.540691 10.536429 2.591367 7.943109 31 C 6.460390 9.668758 11.670278 1.162168 9.259466 32 H 3.327431 4.964963 6.078409 10.930333 2.143536 33 H 2.933257 2.723846 4.167110 9.396816 2.156988 34 H 4.027900 3.299636 3.917584 11.056620 2.192822 35 H 2.780316 5.274876 7.146446 9.288866 2.819907 36 H 4.054356 5.497432 6.953277 11.040909 2.762345 37 H 3.255326 6.380588 7.964584 10.132115 3.498197 38 H 3.765680 1.930768 4.058495 9.666384 1.931964 39 H 5.256047 3.571038 4.960649 11.487499 2.702495 40 H 7.574482 6.041673 5.717763 15.035870 4.728089 41 H 7.565545 5.319023 5.838997 13.959548 4.710706 42 H 6.380460 3.225883 2.149958 12.836788 3.995455 43 H 3.356148 7.313537 8.666730 7.746665 5.822782 44 H 7.088935 2.102278 2.147719 11.841874 4.951009 45 H 4.102513 8.277220 9.913733 5.632717 7.117900 46 H 2.438704 5.715718 7.875898 5.656007 4.791443 47 H 5.840026 9.661664 11.448248 3.487802 8.898013 48 H 4.837742 7.602672 9.758310 3.493153 7.195288 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074131 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839252 4.483235 17 C 3.559971 3.641992 1.396117 3.617954 4.908801 18 C 3.670325 4.422050 5.896727 4.272904 2.218035 19 C 4.437994 4.399613 2.449868 4.856644 5.819668 20 C 4.734101 4.806557 2.440365 4.676207 6.160445 21 C 4.890738 2.532265 3.596647 6.104871 5.421444 22 C 3.911260 4.560579 6.181609 4.754337 2.436683 23 C 5.066585 5.087674 2.796963 5.185879 6.520401 24 C 4.932974 5.536308 7.029431 5.321531 3.579920 25 C 5.633357 3.472238 4.210591 6.555706 6.139632 26 C 6.163796 6.680076 8.326395 6.593960 4.726975 27 C 5.207236 5.773477 7.034718 5.363760 4.112838 28 C 7.352836 7.802227 9.426208 7.666520 5.972774 29 C 6.568496 7.038874 8.302592 6.633424 5.497893 30 C 7.532608 7.964483 9.421636 7.689357 6.300909 31 C 8.906688 9.284970 10.719491 8.994722 7.711610 32 H 1.094934 2.821456 2.624950 2.153531 2.108753 33 H 2.799010 1.093227 3.462237 4.138172 2.571657 34 H 2.758718 1.090160 2.832790 4.230012 3.102875 35 H 2.161141 4.167661 3.546120 1.090867 2.735200 36 H 2.170873 4.236718 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718685 38 H 3.217230 2.403591 2.737854 3.769074 3.739955 39 H 3.742951 3.874245 2.127766 3.615119 4.931721 40 H 5.151446 5.082649 3.426008 5.639112 6.461143 41 H 5.616614 5.716586 3.426120 5.377869 7.018626 42 H 5.077130 2.872910 3.899635 6.379132 5.602049 43 H 4.946339 5.438186 7.182977 5.796190 3.496994 44 H 6.482403 4.455074 5.010484 7.271745 6.979128 45 H 6.352351 6.865282 8.598273 6.900666 4.858527 46 H 4.548557 5.164753 6.182666 4.602079 3.699439 47 H 8.294704 8.709962 10.413198 8.642018 6.871814 48 H 7.030915 7.466395 8.549208 6.963455 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630002 6.807180 0.000000 19 C 1.384363 2.782145 7.988790 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714424 4.289734 6.801743 4.473747 4.969029 22 C 6.646061 7.284090 1.372708 7.997420 8.548293 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901089 7.784278 1.469617 9.252404 9.152960 25 C 4.857972 4.332342 7.233973 5.526184 5.056870 26 C 9.115669 9.143701 2.510216 10.480817 10.508669 27 C 8.093067 7.557332 2.478433 9.395456 8.929856 28 C 10.307750 10.134311 3.778591 11.665635 11.512534 29 C 9.412027 8.723537 3.757900 10.697283 10.085679 30 C 10.446918 9.952367 4.270877 11.770315 11.326916 31 C 11.791063 11.168584 5.700055 13.099984 12.533401 32 H 2.737662 3.837113 4.307424 3.962272 4.801892 33 H 4.133947 4.488784 3.596644 5.466076 5.744832 34 H 2.891818 4.132062 4.747547 4.171619 5.127129 35 H 4.570474 3.837346 4.077920 5.591394 4.993589 36 H 3.384773 2.985132 5.338999 4.164541 3.833082 37 H 4.554604 4.616773 4.296722 5.514038 5.563907 38 H 4.020755 2.915576 4.908680 5.078327 4.234398 39 H 3.349589 1.084259 6.596229 3.866306 2.150505 40 H 2.152655 3.865446 8.640540 1.083350 3.409542 41 H 3.840760 2.165719 8.911890 3.398744 1.084071 42 H 3.636440 4.776063 7.073099 4.322414 5.333928 43 H 7.563843 8.323450 2.218187 8.904279 9.574158 44 H 5.746581 4.884020 7.942167 6.309431 5.514151 45 H 9.242909 9.538831 2.743591 10.610029 10.877456 46 H 7.324394 6.592445 2.662020 8.582377 7.954144 47 H 11.242286 11.166728 4.655877 12.608754 12.543523 48 H 9.749152 8.803119 4.626057 10.979848 10.132393 21 22 23 24 25 21 C 0.000000 22 C 6.856612 0.000000 23 C 5.027911 8.836932 0.000000 24 C 7.787402 2.539047 9.789188 0.000000 25 C 2.085868 7.650961 5.590513 7.917889 0.000000 26 C 8.848100 3.031420 11.092074 1.401956 9.051538 27 C 7.923628 3.772246 9.741361 1.401714 7.697013 28 C 9.877330 4.413750 12.193215 2.423510 9.866034 29 C 9.055653 4.954799 10.973656 2.423491 8.635129 30 C 9.976533 5.219106 12.145580 2.801503 9.681266 31 C 11.199303 6.624802 13.414723 4.230702 10.752655 32 H 4.928901 4.214641 4.827460 5.685282 6.023751 33 H 3.209969 3.808730 6.128323 4.610672 3.867731 34 H 2.647307 4.569322 5.117019 6.005606 4.132810 35 H 6.379162 4.855175 5.742097 4.875786 6.502385 36 H 6.126883 5.779574 4.328573 6.383516 6.555507 37 H 6.988794 4.638183 5.938280 5.353291 7.576501 38 H 3.680183 5.649359 5.132898 5.589728 3.148862 39 H 4.686696 7.264706 3.374555 7.403913 4.290614 40 H 4.977125 8.498061 2.161358 9.968087 6.266643 41 H 5.762185 9.422129 2.143135 9.827703 5.533402 42 H 1.081279 6.921032 5.115352 8.175742 3.145668 43 H 7.592575 1.080552 9.807615 2.948251 8.455353 44 H 3.131122 8.473475 6.180150 8.485021 1.081269 45 H 9.019534 2.736431 11.338946 2.163181 9.450077 46 H 7.300087 4.031004 8.831038 2.144392 6.966522 47 H 10.741953 5.077026 13.186275 3.407542 10.790487 48 H 9.367812 5.896310 11.124340 3.407547 8.717605 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131720 8.072742 7.510002 8.386002 33 H 5.703820 4.896856 6.796906 6.133190 6.987141 34 H 7.040962 6.451391 8.255432 7.757308 8.577437 35 H 6.207854 4.664889 7.145783 5.849083 6.997469 36 H 7.674458 6.346998 8.729947 7.584146 8.696132 37 H 6.505766 5.547745 7.602099 6.796657 7.734560 38 H 6.919736 5.225769 7.767029 6.298227 7.501591 39 H 8.792644 6.997611 9.675241 8.071276 9.359617 40 H 11.137687 10.219855 12.371583 11.549126 12.566165 41 H 11.208172 9.474963 12.139392 10.552941 11.846585 42 H 9.168354 8.474633 10.279024 9.663535 10.509769 43 H 2.925932 4.318184 4.261151 5.319274 5.301287 44 H 9.617392 8.113490 10.319574 8.928767 10.008064 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302525 3.269919 0.000000 34 H 9.937625 2.607888 1.781051 0.000000 35 H 8.238938 3.058901 4.231625 4.727257 0.000000 36 H 9.973944 2.502294 4.707788 4.531775 1.776983 37 H 9.043412 2.480501 4.849413 4.872997 1.774873 38 H 8.666326 4.031618 2.575998 3.457050 3.462728 39 H 10.507105 4.290946 4.522607 4.588535 3.514733 40 H 13.922610 4.492900 6.144048 4.650470 6.467535 41 H 12.990135 5.778976 6.599614 6.129392 5.550853 42 H 11.779466 4.885481 3.598457 2.547987 6.810831 43 H 6.636513 5.149126 4.649638 5.350333 5.912329 44 H 10.981522 6.956382 4.760067 5.184858 7.099869 45 H 4.581505 6.841119 5.911981 7.062817 6.674331 46 H 4.600254 5.557910 4.405728 5.942701 3.805779 47 H 2.671529 8.953386 7.688225 9.097362 8.165962 48 H 2.673887 8.037977 6.623071 8.282080 6.066566 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969679 4.804739 0.000000 39 H 3.118177 4.670085 2.432359 0.000000 40 H 4.977637 6.169029 6.054523 4.949560 0.000000 41 H 4.493119 6.262728 4.787556 2.503785 4.296846 42 H 6.390140 7.160929 4.508420 5.347937 4.604126 43 H 6.817052 5.601260 6.642722 8.325662 9.336504 44 H 7.238826 8.323602 3.674286 4.678561 7.084048 45 H 7.987601 6.718164 7.449229 9.299774 11.177812 46 H 5.511982 4.933219 4.312672 5.976714 9.459302 47 H 9.717382 8.516752 8.798568 10.733988 13.276861 48 H 7.828204 7.209793 6.383674 8.044736 11.889725 41 42 43 44 45 41 H 0.000000 42 H 6.216111 0.000000 43 H 10.467251 7.585158 0.000000 44 H 5.802062 4.162224 9.279737 0.000000 45 H 11.648122 9.216768 2.267008 10.098639 0.000000 46 H 8.453412 7.915362 4.784090 7.358557 4.293678 47 H 13.191752 11.096626 4.714174 11.250875 2.456485 48 H 10.495475 10.065975 6.340640 8.890957 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757734 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1737976904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3130 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3162. Iteration 1 A^-1*A deviation from orthogonality is 3.68D-15 for 3495 3070. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000108 -0.000001300 -0.000000736 2 9 0.000000079 -0.000000868 -0.000000336 3 9 0.000000111 0.000000141 -0.000000209 4 8 -0.000000111 0.000000401 0.000000090 5 7 0.000000083 -0.000000253 0.000000833 6 7 0.000000138 -0.000000141 -0.000000299 7 7 -0.000000801 -0.000000480 0.000000363 8 7 -0.000000892 -0.000000984 0.000000864 9 7 -0.000000034 0.000001166 0.000000266 10 6 0.000000166 -0.000000045 -0.000000021 11 6 0.000000067 -0.000000061 -0.000000487 12 6 -0.000000052 -0.000000344 0.000000343 13 6 0.000000097 0.000000055 -0.000000267 14 6 0.000000186 0.000000233 -0.000000951 15 6 0.000000193 -0.000000093 -0.000000472 16 6 -0.000000063 -0.000000528 0.000000065 17 6 -0.000000109 0.000000470 -0.000000147 18 6 -0.000000125 -0.000000368 -0.000000557 19 6 0.000000102 -0.000000367 -0.000000241 20 6 -0.000000061 0.000000486 0.000000018 21 6 0.000000101 -0.000000466 0.000001497 22 6 0.000000235 -0.000000522 -0.000000433 23 6 -0.000000016 0.000000139 -0.000000462 24 6 0.000000093 0.000000008 -0.000000193 25 6 0.000000726 0.000000600 0.000002419 26 6 0.000000117 -0.000000204 -0.000000297 27 6 -0.000000040 0.000000597 -0.000000137 28 6 -0.000000017 0.000000109 -0.000000150 29 6 0.000000040 0.000000824 0.000000127 30 6 0.000000087 0.000000647 -0.000000049 31 6 -0.000000338 0.000000815 0.000000261 32 1 0.000000104 -0.000000484 -0.000000707 33 1 -0.000000077 -0.000000429 0.000000438 34 1 -0.000000041 -0.000000892 0.000000248 35 1 0.000000078 0.000000657 -0.000000733 36 1 0.000000094 0.000000437 -0.000000950 37 1 0.000000159 0.000000230 -0.000001267 38 1 -0.000000092 0.000000473 0.000000585 39 1 -0.000000018 0.000000778 0.000000140 40 1 0.000000066 -0.000000728 -0.000000383 41 1 -0.000000024 0.000000877 0.000000030 42 1 -0.000000147 -0.000001068 0.000001045 43 1 0.000000137 -0.000001007 -0.000000500 44 1 -0.000000299 0.000000204 0.000001775 45 1 0.000000073 -0.000000568 -0.000000432 46 1 0.000000007 0.000000690 -0.000000024 47 1 0.000000010 -0.000000060 -0.000000184 48 1 -0.000000100 0.000001221 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002419 RMS 0.000000545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000643 RMS 0.000000089 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= 2.41D-11 DEPred=-2.19D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.10791367D-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= 2.34390891D-03 Quartic linear search produced a step of -0.75743. Iteration 1 RMS(Cart)= 0.00003661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 -0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 -0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 -0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 -0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 -0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 -0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 -0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 -0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 -0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 -0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 -0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 -0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 -0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 0.00000 2.84221 R21 2.06913 0.00000 -0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 -0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 -0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 0.00000 -0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 -0.00000 0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 -0.00000 0.00000 2.04723 R36 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 -0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 -0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 -0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 -0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 -0.00000 0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 0.00000 2.05018 R51 2.70080 -0.00000 -0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 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-3.14124 D83 3.13218 0.00000 0.00000 -0.00000 0.00000 3.13218 D84 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D85 0.00233 0.00000 0.00000 -0.00000 0.00000 0.00233 D86 -3.13412 0.00000 0.00000 -0.00000 0.00000 -3.13412 D87 3.13798 -0.00000 -0.00000 -0.00000 -0.00000 3.13798 D88 0.00153 -0.00000 -0.00000 0.00000 -0.00000 0.00153 D89 -3.03442 -0.00000 -0.00001 -0.00001 -0.00001 -3.03443 D90 0.10805 -0.00000 -0.00000 -0.00001 -0.00001 0.10803 D91 0.11334 0.00000 -0.00000 -0.00001 -0.00001 0.11333 D92 -3.02738 0.00000 -0.00000 -0.00001 -0.00001 -3.02739 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 0.00168 0.00000 0.00000 -0.00000 0.00000 0.00168 D95 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D96 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D97 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14082 D98 -0.00264 -0.00000 -0.00000 0.00000 -0.00000 -0.00264 D99 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D100 3.13837 -0.00000 -0.00000 0.00000 0.00000 3.13837 D101 -3.13561 0.00000 0.00000 -0.00000 0.00000 -3.13561 D102 0.01473 0.00000 0.00000 -0.00000 -0.00000 0.01473 D103 0.00511 0.00000 0.00000 -0.00000 0.00000 0.00511 D104 -3.12773 -0.00000 -0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 -0.00000 -0.00000 0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 -0.00000 0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 -0.00000 0.00000 0.00000 -0.00426 D108 3.13932 0.00000 -0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 -0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D111 3.13048 0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 0.00000 -0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 -0.00000 -0.00000 0.00000 0.00000 3.14037 D116 -0.00007 0.00000 0.00000 -0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.14093 -0.00000 -0.00000 0.00000 -0.00000 -3.14093 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 -0.00000 -0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 -0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.529965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740238 -1.726762 2.571927 2 9 0 -3.562979 -1.071724 1.753735 3 9 0 -7.004198 -1.083813 -1.411481 4 8 0 -0.860879 0.258411 -1.269420 5 7 0 -2.103425 2.031829 0.710569 6 7 0 1.541888 -1.033032 0.241346 7 7 0 -1.798944 2.729488 -0.403107 8 7 0 -3.482846 3.731135 0.711407 9 7 0 8.620892 0.986262 -1.665575 10 6 0 -1.547673 -0.221139 -0.144945 11 6 0 -0.889173 -1.576777 0.259130 12 6 0 -1.407266 0.798712 1.007967 13 6 0 -3.027268 -0.455961 -0.471874 14 6 0 -0.801490 -2.524487 -0.938166 15 6 0 0.471837 -1.400778 0.874597 16 6 0 -3.961823 -0.867178 0.477999 17 6 0 -3.505993 -0.269883 -1.770080 18 6 0 2.641007 -0.979589 1.066898 19 6 0 -5.299327 -1.084658 0.194718 20 6 0 -4.839772 -0.476106 -2.105828 21 6 0 -3.110381 2.639890 1.357008 22 6 0 2.392176 -1.322904 2.372480 23 6 0 -5.716763 -0.880289 -1.111846 24 6 0 3.933567 -0.568406 0.501222 25 6 0 -2.655824 3.736680 -0.358006 26 6 0 5.117445 -0.612712 1.250856 27 6 0 3.990415 -0.117223 -0.824676 28 6 0 6.322795 -0.213574 0.698921 29 6 0 5.191531 0.283531 -1.386910 30 6 0 6.367410 0.238961 -0.627047 31 6 0 7.609968 0.651050 -1.200495 32 1 0 -1.538717 -2.019650 1.021255 33 1 0 -0.345881 1.022455 1.144152 34 1 0 -1.815363 0.405585 1.939286 35 1 0 -0.137769 -2.107014 -1.696572 36 1 0 -1.789406 -2.680590 -1.379121 37 1 0 -0.406979 -3.493572 -0.621789 38 1 0 -1.036866 1.216783 -1.329825 39 1 0 -2.794849 0.038098 -2.528393 40 1 0 -5.988627 -1.401938 0.967923 41 1 0 -5.200528 -0.328860 -3.117452 42 1 0 -3.527649 2.261457 2.279960 43 1 0 3.074636 -1.355181 3.209617 44 1 0 -2.674785 4.499364 -1.124229 45 1 0 5.104019 -0.969973 2.275521 46 1 0 3.073652 -0.085938 -1.403033 47 1 0 7.234547 -0.252390 1.285449 48 1 0 5.227016 0.633229 -2.413300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429017 0.000000 3 F 8.732537 4.675545 0.000000 4 O 4.610903 4.267326 6.289843 0.000000 5 N 5.067354 3.584764 6.182872 2.934159 0.000000 6 N 2.560373 5.324330 8.704597 3.118257 4.785588 7 N 5.929286 4.713067 6.530908 2.781490 1.348967 8 N 7.147349 4.915315 6.331690 4.781025 2.188708 9 N 9.349954 12.820831 15.763668 9.517914 11.034050 10 C 3.857826 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104539 6.358262 2.388551 3.834089 12 C 3.665482 2.949881 6.381479 2.403529 1.446949 13 C 5.007370 2.370545 4.134372 2.416537 2.905298 14 C 3.915871 4.121004 6.385386 2.803173 5.017308 15 C 1.749067 4.142572 7.824175 3.020901 4.294377 16 C 5.218505 1.352190 3.587912 3.733133 3.451373 17 C 6.245478 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242570 9.959076 4.387963 5.630741 19 C 6.522251 2.333582 2.342320 4.862854 4.493593 20 C 7.387965 4.108672 2.352906 4.131668 4.659337 21 C 5.947347 3.760095 6.057418 4.198789 1.342230 22 C 1.712244 5.992480 10.132491 5.132870 5.850352 23 C 7.481949 3.589845 1.337420 4.990098 4.985764 24 C 3.978311 7.617108 11.115700 5.177404 6.576498 25 C 7.068730 5.329459 6.576878 4.018814 2.086508 26 C 4.705983 8.707086 12.419509 6.546067 7.708857 27 C 4.969022 8.038224 11.052609 4.886097 6.641558 28 C 6.079707 9.978857 13.521090 7.463398 8.720273 29 C 6.287104 9.399033 12.272166 6.053602 7.789246 30 C 6.764803 10.295564 13.459754 7.256802 8.761201 31 C 8.190138 11.684613 14.718292 8.480222 9.995435 32 H 2.772004 2.352175 6.055202 3.300942 4.102427 33 H 3.282741 3.886759 7.436451 2.583469 2.072629 34 H 3.387954 2.295873 6.353736 3.350895 2.058493 35 H 4.374422 4.970765 6.948098 2.510096 5.175727 36 H 4.787448 3.943196 5.453880 3.084140 5.164524 37 H 3.825904 4.633443 7.067804 3.834426 5.931540 38 H 5.200598 4.596396 6.395972 0.976268 2.442347 39 H 6.451731 4.489805 4.497199 2.318144 3.865735 40 H 6.925024 2.571052 2.606559 5.835774 5.191510 41 H 8.343612 5.192482 2.594902 4.753175 5.460645 42 H 5.848589 3.374650 6.074864 4.870519 2.131697 43 H 2.448293 6.801315 11.091037 6.176871 6.673035 44 H 8.005534 6.333134 7.070940 4.614869 3.127565 45 H 4.438825 8.683287 12.657640 7.046668 7.962860 46 H 4.892589 7.414973 10.127136 3.951830 5.979496 47 H 6.782687 10.838689 14.515735 8.504363 9.630465 48 H 7.110080 9.875985 12.391711 6.205757 8.090119 6 7 8 9 10 6 N 0.000000 7 N 5.072774 0.000000 8 N 6.940187 2.254099 0.000000 9 N 7.604353 10.639814 12.636647 0.000000 10 C 3.217729 2.972538 4.483158 10.352287 0.000000 11 C 2.491191 4.450860 5.924999 10.035685 1.560337 12 C 3.555349 2.423311 3.604869 10.380123 1.545644 13 C 4.660352 3.414762 4.374869 11.797651 1.533371 14 C 3.017799 5.374519 7.003111 10.081457 2.547823 15 C 1.296632 4.883449 6.480947 8.863269 2.551359 16 C 5.511293 4.288403 4.629079 12.897863 2.575568 17 C 5.487198 3.711989 4.708126 12.192218 2.545282 18 C 1.375665 5.969198 7.734265 6.862216 4.425929 19 C 6.841569 5.211313 5.172855 14.195840 3.864705 20 C 6.822388 4.735158 5.242035 13.547022 3.840311 21 C 6.031473 2.196793 1.321494 12.226744 3.589346 22 C 2.312736 6.456877 7.925803 7.773998 4.803512 23 C 7.385288 5.374208 5.438738 14.469243 4.330207 24 C 2.450213 6.674998 8.575162 5.392867 5.530110 25 C 6.382019 1.323146 1.351902 11.680705 4.115547 26 C 3.739035 7.857629 9.650130 4.830780 6.820952 27 C 2.823188 6.465150 8.545117 4.833850 5.580614 28 C 4.872162 8.708543 10.569365 3.508802 7.915582 29 C 4.207665 7.471099 9.567326 3.511695 6.871247 30 C 5.065346 8.540621 10.536331 2.591367 7.943088 31 C 6.460389 9.668679 11.670168 1.162168 9.259443 32 H 3.327432 4.964961 6.078418 10.930335 2.143536 33 H 2.933217 2.723851 4.167105 9.396749 2.156988 34 H 4.027873 3.299636 3.917584 11.056565 2.192820 35 H 2.780326 5.274875 7.146459 9.288889 2.819911 36 H 4.054365 5.497421 6.953291 11.040931 2.762340 37 H 3.255356 6.380585 7.964594 10.132170 3.498196 38 H 3.765664 1.930763 4.058498 9.666342 1.931964 39 H 5.256050 3.571029 4.960662 11.487498 2.702495 40 H 7.574474 6.041676 5.717794 15.035852 4.728090 41 H 7.565551 5.319016 5.839019 13.959554 4.710706 42 H 6.380425 3.225883 2.149958 12.836683 3.995467 43 H 3.356149 7.313555 8.666732 7.746664 5.822790 44 H 7.088902 2.102278 2.147719 11.841759 4.951012 45 H 4.102514 8.277195 9.913683 5.632716 7.117893 46 H 2.438702 5.715651 7.875821 5.656007 4.791420 47 H 5.840027 9.661613 11.448166 3.487801 8.897999 48 H 4.837741 7.602585 9.758202 3.493153 7.195262 11 12 13 14 15 11 C 0.000000 12 C 2.544036 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898467 3.074136 0.000000 15 C 1.504035 2.895958 3.866445 2.483987 0.000000 16 C 3.161110 3.095451 1.394543 3.839258 4.483231 17 C 3.559974 3.641990 1.396117 3.617963 4.908805 18 C 3.670325 4.422029 5.896723 4.272912 2.218035 19 C 4.437994 4.399612 2.449868 4.856652 5.819664 20 C 4.734103 4.806555 2.440365 4.676218 6.160449 21 C 4.890744 2.532265 3.596667 6.104882 5.421439 22 C 3.911260 4.560583 6.181611 4.754333 2.436683 23 C 5.066587 5.087673 2.796963 5.185890 6.520401 24 C 4.932975 5.536272 7.029423 5.321547 3.579921 25 C 5.633359 3.472238 4.210604 6.555712 6.139630 26 C 6.163797 6.680042 8.326387 6.593974 4.726975 27 C 5.207236 5.773428 7.034706 5.363782 4.112838 28 C 7.352838 7.802185 9.426197 7.666539 5.972774 29 C 6.568497 7.038819 8.302578 6.633449 5.497893 30 C 7.532609 7.964432 9.421622 7.689380 6.300909 31 C 8.906689 9.284914 10.719475 8.994747 7.711610 32 H 1.094934 2.821457 2.624945 2.153531 2.108753 33 H 2.799006 1.093227 3.462237 4.138167 2.571650 34 H 2.758716 1.090160 2.832785 4.230011 3.102869 35 H 2.161141 4.167660 3.546134 1.090867 2.735196 36 H 2.170873 4.236715 2.702660 1.093063 3.439532 37 H 2.163939 4.698976 4.014407 1.093096 2.718689 38 H 3.217230 2.403591 2.737856 3.769072 3.739958 39 H 3.742954 3.874243 2.127765 3.615127 4.931727 40 H 5.151445 5.082649 3.426008 5.639120 6.461138 41 H 5.616617 5.716584 3.426120 5.377881 7.018631 42 H 5.077140 2.872911 3.899659 6.379149 5.602045 43 H 4.946338 5.438196 7.182980 5.796183 3.496994 44 H 6.482405 4.455074 5.010495 7.271749 6.979126 45 H 6.352353 6.865258 8.598268 6.900676 4.858528 46 H 4.548556 5.164702 6.182653 4.602103 3.699438 47 H 8.294706 8.709922 10.413187 8.642036 6.871815 48 H 7.030916 7.466335 8.549192 6.963482 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629993 6.807182 0.000000 19 C 1.384363 2.782145 7.988782 0.000000 20 C 2.756790 1.390762 8.141359 2.423641 0.000000 21 C 3.714449 4.289751 6.801710 4.473774 4.969050 22 C 6.646056 7.284096 1.372708 7.997414 8.548297 23 C 2.368036 2.386078 8.637656 1.386769 1.385813 24 C 7.901076 7.784278 1.469617 9.252394 9.152961 25 C 4.857988 4.332354 7.233945 5.526202 5.056884 26 C 9.115655 9.143701 2.510216 10.480806 10.508670 27 C 8.093052 7.557330 2.478433 9.395445 8.929857 28 C 10.307734 10.134309 3.778592 11.665622 11.512534 29 C 9.412009 8.723533 3.757901 10.697270 10.085679 30 C 10.446900 9.952363 4.270877 11.770301 11.326916 31 C 11.791044 11.168578 5.700055 13.099969 12.533400 32 H 2.737656 3.837109 4.307424 3.962267 4.801889 33 H 4.133946 4.488785 3.596616 5.466074 5.744833 34 H 2.891812 4.132056 4.747526 4.171612 5.127121 35 H 4.570487 3.837367 4.077922 5.591410 4.993614 36 H 3.384783 2.985135 5.339004 4.164554 3.833091 37 H 4.554602 4.616777 4.296742 5.514038 5.563912 38 H 4.020758 2.915577 4.908674 5.078329 4.234400 39 H 3.349589 1.084259 6.596236 3.866306 2.150506 40 H 2.152655 3.865446 8.640529 1.083350 3.409541 41 H 3.840761 2.165719 8.911897 3.398744 1.084071 42 H 3.636472 4.776084 7.073063 4.322449 5.333953 43 H 7.563838 8.323457 2.218187 8.904272 9.574162 44 H 5.746596 4.884030 7.942140 6.309448 5.514164 45 H 9.242897 9.538832 2.743591 10.610018 10.877458 46 H 7.324379 6.592442 2.662020 8.582367 7.954145 47 H 11.242270 11.166726 4.655877 12.608741 12.543523 48 H 9.749134 8.803113 4.626057 10.979836 10.132393 21 22 23 24 25 21 C 0.000000 22 C 6.856607 0.000000 23 C 5.027935 8.836930 0.000000 24 C 7.787345 2.539048 9.789185 0.000000 25 C 2.085868 7.650964 5.590531 7.917835 0.000000 26 C 8.848040 3.031419 11.092070 1.401956 9.051484 27 C 7.923555 3.772246 9.741357 1.401714 7.696937 28 C 9.877254 4.413749 12.193209 2.423510 9.865962 29 C 9.055565 4.954799 10.973651 2.423491 8.635038 30 C 9.976445 5.219106 12.145575 2.801503 9.681176 31 C 11.199205 6.624802 13.414717 4.230702 10.752553 32 H 4.928911 4.214640 4.827456 5.685283 6.023755 33 H 3.209963 3.808735 6.128322 4.610627 3.867730 34 H 2.647307 4.569324 5.117011 6.005572 4.132810 35 H 6.379175 4.855166 5.742119 4.875796 6.502394 36 H 6.126898 5.779572 4.328586 6.383528 6.555510 37 H 6.988803 4.638180 5.938283 5.353326 7.576505 38 H 3.680186 5.649372 5.132900 5.589709 3.148863 39 H 4.686707 7.264717 3.374555 7.403918 4.290620 40 H 4.977153 8.498052 2.161357 9.968075 6.266662 41 H 5.762203 9.422136 2.143135 9.827710 5.533415 42 H 1.081279 6.921022 5.115383 8.175683 3.145668 43 H 7.592575 1.080552 9.807613 2.948251 8.455363 44 H 3.131122 8.473480 6.180166 8.484968 1.081269 45 H 9.019486 2.736430 11.338942 2.163181 9.450037 46 H 7.300016 4.031004 8.831035 2.144392 6.966447 47 H 10.741878 5.077026 13.186270 3.407542 10.790415 48 H 9.367717 5.896310 11.124335 3.407547 8.717501 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807106 6.131721 8.072744 7.510003 8.386004 33 H 5.703779 4.896796 6.796856 6.133125 6.987080 34 H 7.040930 6.451347 8.255392 7.757258 8.577389 35 H 6.207861 4.664909 7.145795 5.849105 6.997487 36 H 7.674470 6.347014 8.729962 7.584165 8.696150 37 H 6.505798 5.547790 7.602140 6.796708 7.734609 38 H 6.919719 5.225735 7.767004 6.298187 7.501556 39 H 8.792649 6.997613 9.675243 8.071276 9.359618 40 H 11.137673 10.219842 12.371568 11.549111 12.566149 41 H 11.208178 9.474970 12.139398 10.552947 11.846591 42 H 9.168291 8.474560 10.278945 9.663448 10.509680 43 H 2.925931 4.318184 4.261150 5.319275 5.301287 44 H 9.617338 8.113414 10.319501 8.928671 10.007972 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302461 3.269918 0.000000 34 H 9.937573 2.607888 1.781051 0.000000 35 H 8.238958 3.058901 4.231619 4.727255 0.000000 36 H 9.973964 2.502297 4.707782 4.531774 1.776983 37 H 9.043464 2.480498 4.849410 4.872995 1.774874 38 H 8.666287 4.031617 2.576002 3.457049 3.462731 39 H 10.507104 4.290943 4.522608 4.588529 3.514755 40 H 13.922592 4.492895 6.144047 4.650464 6.467550 41 H 12.990141 5.778973 6.599615 6.129384 5.550880 42 H 11.779367 4.885496 3.598449 2.547988 6.810847 43 H 6.636512 5.149124 4.649650 5.350340 5.912317 44 H 10.981415 6.956385 4.760067 5.184858 7.099877 45 H 4.581505 6.841122 5.911952 7.062794 6.674333 46 H 4.600254 5.557910 4.405666 5.942656 3.805803 47 H 2.671529 8.953389 7.688178 9.097324 8.165973 48 H 2.673887 8.037978 6.623002 8.282025 6.066593 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969668 4.804739 0.000000 39 H 3.118173 4.670091 2.432358 0.000000 40 H 4.977652 6.169028 6.054525 4.949560 0.000000 41 H 4.493127 6.262735 4.787557 2.503785 4.296845 42 H 6.390164 7.160942 4.508425 5.347951 4.604163 43 H 6.817047 5.601253 6.642740 8.325674 9.336494 44 H 7.238826 8.323605 3.674286 4.678566 7.084067 45 H 7.987610 6.718188 7.449221 9.299780 11.177799 46 H 5.511998 4.933265 4.312633 5.976715 9.459291 47 H 9.717397 8.516791 8.798546 10.733991 13.276844 48 H 7.828225 7.209848 6.383626 8.044734 11.889711 41 42 43 44 45 41 H 0.000000 42 H 6.216134 0.000000 43 H 10.467258 7.585151 0.000000 44 H 5.802074 4.162224 9.279750 0.000000 45 H 11.648127 9.216716 2.267005 10.098600 0.000000 46 H 8.453419 7.915294 4.784091 7.358481 4.293678 47 H 13.191758 11.096546 4.714173 11.250803 2.456485 48 H 10.495481 10.065882 6.340641 8.890847 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757721 0.0628117 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1742148096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= 0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000001 -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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1634 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2143 1062. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000206 -0.000000943 -0.000000548 2 9 0.000000089 -0.000000906 -0.000000230 3 9 -0.000000010 0.000000115 -0.000000301 4 8 -0.000000011 0.000000461 0.000000247 5 7 0.000000068 -0.000000204 0.000000874 6 7 -0.000000027 -0.000000238 -0.000000374 7 7 -0.000000373 -0.000000092 0.000001132 8 7 -0.000000477 -0.000000613 0.000001446 9 7 -0.000000141 0.000001113 0.000000288 10 6 -0.000000117 -0.000000025 -0.000000011 11 6 0.000000103 -0.000000229 -0.000000619 12 6 -0.000000085 -0.000000537 0.000000394 13 6 0.000000032 0.000000008 0.000000009 14 6 0.000000080 0.000000448 -0.000000854 15 6 0.000000100 -0.000000154 -0.000000613 16 6 0.000000178 -0.000000332 -0.000000435 17 6 0.000000000 0.000000444 0.000000017 18 6 0.000000186 -0.000000199 -0.000000305 19 6 -0.000000065 -0.000000416 -0.000000353 20 6 0.000000064 0.000000540 -0.000000125 21 6 -0.000000147 -0.000000715 0.000001044 22 6 0.000000023 -0.000000752 -0.000000553 23 6 0.000000053 0.000000064 -0.000000048 24 6 -0.000000009 -0.000000005 -0.000000270 25 6 0.000000121 0.000000096 0.000001562 26 6 0.000000019 -0.000000159 -0.000000272 27 6 0.000000004 0.000000504 -0.000000045 28 6 0.000000047 0.000000089 -0.000000204 29 6 -0.000000085 0.000000842 0.000000027 30 6 -0.000000077 0.000000581 0.000000096 31 6 0.000000086 0.000000945 0.000000110 32 1 0.000000153 -0.000000556 -0.000000711 33 1 -0.000000076 -0.000000448 0.000000374 34 1 0.000000050 -0.000000791 0.000000252 35 1 0.000000075 0.000000625 -0.000000779 36 1 0.000000129 0.000000390 -0.000000954 37 1 0.000000227 0.000000196 -0.000001306 38 1 -0.000000119 0.000000420 0.000000473 39 1 -0.000000084 0.000000798 0.000000078 40 1 0.000000113 -0.000000717 -0.000000383 41 1 -0.000000038 0.000000880 -0.000000002 42 1 -0.000000081 -0.000001087 0.000000969 43 1 0.000000124 -0.000001052 -0.000000512 44 1 -0.000000326 0.000000287 0.000001807 45 1 0.000000097 -0.000000561 -0.000000387 46 1 -0.000000027 0.000000737 -0.000000045 47 1 0.000000024 -0.000000081 -0.000000161 48 1 -0.000000080 0.000001229 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001807 RMS 0.000000512 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 0.000000040 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= -3.27D-11 DEPred=-2.53D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-3.77489903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 -0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 -0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 0.00000 0.00000 0.00000 0.00000 1.94474 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 -0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05250 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 -0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92267 0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A59 2.25213 -0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 A61 2.08619 -0.00000 0.00000 -0.00000 -0.00000 2.08619 A62 2.12735 -0.00000 0.00000 -0.00000 -0.00000 2.12735 A63 2.12710 0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A66 2.00426 -0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A68 2.15643 -0.00000 0.00000 -0.00000 -0.00000 2.15643 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A71 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A72 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07087 -0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 -0.00000 0.00000 -0.00000 -0.00000 2.10384 A75 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A76 2.10118 -0.00000 0.00000 -0.00000 -0.00000 2.10118 A77 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D2 3.12694 -0.00000 0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D4 3.13228 0.00000 0.00000 -0.00000 -0.00000 3.13228 D5 -2.79237 -0.00000 0.00000 -0.00001 -0.00001 -2.79238 D6 -0.71241 0.00000 0.00000 -0.00001 -0.00001 -0.71241 D7 1.41115 -0.00000 0.00000 -0.00001 -0.00001 1.41114 D8 3.10118 0.00000 0.00000 -0.00001 -0.00001 3.10117 D9 0.00207 0.00000 0.00000 0.00000 0.00000 0.00208 D10 -0.99655 -0.00000 0.00000 -0.00001 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-0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.890203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740242 -1.726694 2.571945 2 9 0 -3.562992 -1.071731 1.753726 3 9 0 -7.004176 -1.083844 -1.411528 4 8 0 -0.860873 0.258450 -1.269391 5 7 0 -2.103464 2.031835 0.710599 6 7 0 1.541900 -1.033024 0.241348 7 7 0 -1.798979 2.729511 -0.403065 8 7 0 -3.482931 3.731103 0.711423 9 7 0 8.620922 0.986168 -1.665615 10 6 0 -1.547674 -0.221117 -0.144928 11 6 0 -0.889164 -1.576752 0.259139 12 6 0 -1.407288 0.798726 1.007993 13 6 0 -3.027263 -0.455952 -0.471873 14 6 0 -0.801474 -2.524454 -0.938162 15 6 0 0.471845 -1.400747 0.874606 16 6 0 -3.961824 -0.867183 0.477987 17 6 0 -3.505976 -0.269873 -1.770084 18 6 0 2.641018 -0.979568 1.066900 19 6 0 -5.299322 -1.084676 0.194690 20 6 0 -4.839748 -0.476110 -2.105847 21 6 0 -3.110451 2.639862 1.357022 22 6 0 2.392183 -1.322850 2.372490 23 6 0 -5.716747 -0.880307 -1.111877 24 6 0 3.933582 -0.568409 0.501216 25 6 0 -2.655885 3.736682 -0.357971 26 6 0 5.117460 -0.612717 1.250849 27 6 0 3.990433 -0.117248 -0.824689 28 6 0 6.322815 -0.213602 0.698905 29 6 0 5.191553 0.283483 -1.386931 30 6 0 6.367432 0.238911 -0.627070 31 6 0 7.609995 0.650976 -1.200527 32 1 0 -1.538705 -2.019636 1.021262 33 1 0 -0.345907 1.022485 1.144184 34 1 0 -1.815383 0.405589 1.939309 35 1 0 -0.137764 -2.106968 -1.696570 36 1 0 -1.789390 -2.680570 -1.379112 37 1 0 -0.406947 -3.493535 -0.621793 38 1 0 -1.036874 1.216820 -1.329793 39 1 0 -2.794828 0.038119 -2.528389 40 1 0 -5.988626 -1.401968 0.967887 41 1 0 -5.200496 -0.328863 -3.117475 42 1 0 -3.527728 2.261410 2.279961 43 1 0 3.074641 -1.355112 3.209630 44 1 0 -2.674850 4.499372 -1.124188 45 1 0 5.104031 -0.969960 2.275520 46 1 0 3.073669 -0.085961 -1.403045 47 1 0 7.234566 -0.252420 1.285433 48 1 0 5.227040 0.633165 -2.413327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429027 0.000000 3 F 8.732543 4.675546 0.000000 4 O 4.610881 4.267325 6.289843 0.000000 5 N 5.067327 3.584753 6.182868 2.934159 0.000000 6 N 2.560374 5.324350 8.704596 3.118262 4.785628 7 N 5.929257 4.713059 6.530907 2.781493 1.348967 8 N 7.147327 4.915284 6.331650 4.781018 2.188708 9 N 9.349954 12.820865 15.763667 9.517931 11.034141 10 C 3.857812 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104544 6.358259 2.388550 3.834090 12 C 3.665457 2.949879 6.381481 2.403528 1.446949 13 C 5.007365 2.370545 4.134373 2.416536 2.905294 14 C 3.915886 4.121001 6.385369 2.803176 5.017307 15 C 1.749068 4.142585 7.824175 3.020893 4.294384 16 C 5.218509 1.352190 3.587912 3.733132 3.451364 17 C 6.245471 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242592 9.959078 4.387959 5.630773 19 C 6.522259 2.333582 2.342320 4.862854 4.493586 20 C 7.387962 4.108671 2.352906 4.131669 4.659336 21 C 5.947326 3.760065 6.057388 4.198782 1.342230 22 C 1.712244 5.992498 10.132496 5.132853 5.850353 23 C 7.481952 3.589845 1.337420 4.990099 4.985760 24 C 3.978312 7.617134 11.115701 5.177407 6.576552 25 C 7.068703 5.329441 6.576860 4.018812 2.086508 26 C 4.705983 8.707113 12.419512 6.546068 7.708908 27 C 4.969022 8.038252 11.052607 4.886111 6.641630 28 C 6.079708 9.978888 13.521092 7.463404 8.720338 29 C 6.287104 9.399063 12.272163 6.053619 7.789329 30 C 6.764804 10.295596 13.459753 7.256815 8.761279 31 C 8.190138 11.684646 14.718292 8.480237 9.995522 32 H 2.772008 2.352183 6.055208 3.300943 4.102424 33 H 3.282713 3.886761 7.436452 2.583463 2.072628 34 H 3.387931 2.295877 6.353746 3.350894 2.058493 35 H 4.374439 4.970759 6.948068 2.510094 5.175725 36 H 4.787459 3.943184 5.453859 3.084156 5.164523 37 H 3.825929 4.633449 7.067795 3.834426 5.931539 38 H 5.200574 4.596393 6.395970 0.976267 2.442348 39 H 6.451719 4.489805 4.497198 2.318146 3.865738 40 H 6.925035 2.571051 2.606560 5.835773 5.191502 41 H 8.343607 5.192482 2.594902 4.753175 5.460646 42 H 5.848571 3.374610 6.074826 4.870509 2.131696 43 H 2.448292 6.801333 11.091043 6.176850 6.673030 44 H 8.005507 6.333117 7.070921 4.614869 3.127565 45 H 4.438825 8.683312 12.657645 7.046664 7.962898 46 H 4.892590 7.415000 10.127133 3.951849 5.979570 47 H 6.782687 10.838719 14.515738 8.504367 9.630528 48 H 7.110080 9.876015 12.391706 6.205779 8.090210 6 7 8 9 10 6 N 0.000000 7 N 5.072811 0.000000 8 N 6.940231 2.254099 0.000000 9 N 7.604354 10.639907 12.636781 0.000000 10 C 3.217743 2.972540 4.483146 10.352312 0.000000 11 C 2.491190 4.450863 5.924991 10.035684 1.560337 12 C 3.555385 2.423311 3.604869 10.380188 1.545644 13 C 4.660359 3.414760 4.374843 11.797666 1.533370 14 C 3.017783 5.374523 7.003095 10.081429 2.547822 15 C 1.296631 4.883453 6.480954 8.863269 2.551359 16 C 5.511305 4.288398 4.629046 12.897885 2.575567 17 C 5.487195 3.711992 4.708101 12.192219 2.545281 18 C 1.375665 5.969225 7.734309 6.862216 4.425937 19 C 6.841576 5.211309 5.172815 14.195856 3.864704 20 C 6.822383 4.735161 5.242003 13.547018 3.840310 21 C 6.031516 2.196793 1.321494 12.226861 3.589335 22 C 2.312736 6.456871 7.925816 7.773998 4.803507 23 C 7.385289 5.374207 5.438700 14.469246 4.330207 24 C 2.450213 6.675047 8.575235 5.392867 5.530125 25 C 6.382059 1.323146 1.351902 11.680823 4.115543 26 C 3.739035 7.857675 9.650206 4.830780 6.820964 27 C 2.823189 6.465222 8.545210 4.833850 5.580636 28 C 4.872162 8.708604 10.569461 3.508803 7.915599 29 C 4.207666 7.471184 9.567437 3.511695 6.871272 30 C 5.065346 8.540699 10.536443 2.591367 7.943110 31 C 6.460390 9.668767 11.670293 1.162167 9.259468 32 H 3.327431 4.964962 6.078406 10.930333 2.143537 33 H 2.933266 2.723846 4.167111 9.396825 2.156988 34 H 4.027906 3.299636 3.917584 11.056627 2.192823 35 H 2.780315 5.274876 7.146443 9.288865 2.819907 36 H 4.054355 5.497430 6.953270 11.040908 2.762344 37 H 3.255323 6.380588 7.964581 10.132113 3.498197 38 H 3.765682 1.930767 4.058494 9.666385 1.931964 39 H 5.256044 3.571037 4.960645 11.487494 2.702495 40 H 7.574484 6.041669 5.717753 15.035871 4.728089 41 H 7.565542 5.319021 5.838990 13.959541 4.710706 42 H 6.380467 3.225883 2.149958 12.836803 3.995452 43 H 3.356148 7.313541 8.666740 7.746666 5.822782 44 H 7.088940 2.102279 2.147719 11.841884 4.951009 45 H 4.102513 8.277225 9.913744 5.632717 7.117901 46 H 2.438704 5.715728 7.875910 5.656007 4.791445 47 H 5.840026 9.661671 11.448262 3.487802 8.898014 48 H 4.837742 7.602682 9.758324 3.493153 7.195290 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074128 0.000000 15 C 1.504035 2.895965 3.866445 2.483986 0.000000 16 C 3.161112 3.095450 1.394543 3.839250 4.483237 17 C 3.559970 3.641992 1.396117 3.617950 4.908800 18 C 3.670325 4.422057 5.896728 4.272903 2.218035 19 C 4.437994 4.399613 2.449868 4.856640 5.819670 20 C 4.734099 4.806557 2.440365 4.676202 6.160444 21 C 4.890736 2.532265 3.596643 6.104868 5.421447 22 C 3.911260 4.560583 6.181610 4.754337 2.436683 23 C 5.066585 5.087675 2.796963 5.185875 6.520401 24 C 4.932974 5.536314 7.029432 5.321530 3.579920 25 C 5.633357 3.472238 4.210591 6.555706 6.139635 26 C 6.163796 6.680082 8.326395 6.593959 4.726975 27 C 5.207236 5.773485 7.034718 5.363758 4.112838 28 C 7.352837 7.802233 9.426209 7.666520 5.972774 29 C 6.568496 7.038881 8.302592 6.633422 5.497893 30 C 7.532608 7.964490 9.421636 7.689355 6.300909 31 C 8.906688 9.284976 10.719491 8.994721 7.711610 32 H 1.094934 2.821456 2.624951 2.153531 2.108754 33 H 2.799012 1.093227 3.462237 4.138174 2.571662 34 H 2.758719 1.090160 2.832791 4.230013 3.102879 35 H 2.161141 4.167663 3.546116 1.090867 2.735199 36 H 2.170873 4.236717 2.702654 1.093063 3.439531 37 H 2.163939 4.698978 4.014405 1.093096 2.718685 38 H 3.217230 2.403592 2.737853 3.769074 3.739955 39 H 3.742950 3.874246 2.127766 3.615115 4.931719 40 H 5.151446 5.082649 3.426008 5.639109 6.461145 41 H 5.616612 5.716586 3.426120 5.377863 7.018624 42 H 5.077128 2.872910 3.899630 6.379128 5.602053 43 H 4.946339 5.438190 7.182979 5.796190 3.496994 44 H 6.482404 4.455074 5.010483 7.271745 6.979131 45 H 6.352352 6.865287 8.598274 6.900667 4.858528 46 H 4.548556 5.164761 6.182665 4.602077 3.699439 47 H 8.294705 8.709968 10.413198 8.642018 6.871815 48 H 7.030915 7.466402 8.549207 6.963452 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630005 6.807179 0.000000 19 C 1.384363 2.782145 7.988792 0.000000 20 C 2.756790 1.390762 8.141355 2.423641 0.000000 21 C 3.714418 4.289731 6.801753 4.473741 4.969025 22 C 6.646065 7.284090 1.372708 7.997424 8.548293 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901091 7.784276 1.469617 9.252406 9.152957 25 C 4.857970 4.332344 7.233979 5.526182 5.056871 26 C 9.115672 9.143699 2.510216 10.480819 10.508667 27 C 8.093069 7.557329 2.478433 9.395457 8.929852 28 C 10.307753 10.134308 3.778591 11.665636 11.512531 29 C 9.412028 8.723533 3.757901 10.697282 10.085674 30 C 10.446920 9.952363 4.270877 11.770316 11.326912 31 C 11.791065 11.168580 5.700056 13.099984 12.533397 32 H 2.737664 3.837113 4.307424 3.962274 4.801893 33 H 4.133947 4.488784 3.596653 5.466076 5.744832 34 H 2.891819 4.132064 4.747554 4.171621 5.127130 35 H 4.570471 3.837340 4.077919 5.591389 4.993583 36 H 3.384769 2.985127 5.338998 4.164535 3.833076 37 H 4.554602 4.616769 4.296720 5.514035 5.563902 38 H 4.020755 2.915575 4.908681 5.078327 4.234398 39 H 3.349589 1.084259 6.596226 3.866306 2.150505 40 H 2.152655 3.865446 8.640543 1.083350 3.409542 41 H 3.840760 2.165719 8.911888 3.398743 1.084071 42 H 3.636433 4.776058 7.073110 4.322406 5.333922 43 H 7.563847 8.323450 2.218187 8.904283 9.574158 44 H 5.746579 4.884020 7.942172 6.309428 5.514151 45 H 9.242912 9.538829 2.743591 10.610032 10.877455 46 H 7.324395 6.592441 2.662020 8.582376 7.954139 47 H 11.242289 11.166725 4.655877 12.608756 12.543520 48 H 9.749153 8.803114 4.626057 10.979847 10.132387 21 22 23 24 25 21 C 0.000000 22 C 6.856620 0.000000 23 C 5.027905 8.836934 0.000000 24 C 7.787413 2.539048 9.789187 0.000000 25 C 2.085868 7.650966 5.590513 7.917896 0.000000 26 C 8.848110 3.031420 11.092074 1.401956 9.051545 27 C 7.923640 3.772246 9.741359 1.401714 7.697022 28 C 9.877341 4.413750 12.193214 2.423510 9.866042 29 C 9.055665 4.954799 10.973653 2.423491 8.635139 30 C 9.976545 5.219106 12.145578 2.801503 9.681274 31 C 11.199316 6.624803 13.414720 4.230702 10.752664 32 H 4.928899 4.214642 4.827462 5.685282 6.023751 33 H 3.209970 3.808736 6.128323 4.610681 3.867729 34 H 2.647307 4.569328 5.117021 6.005613 4.132810 35 H 6.379160 4.855175 5.742091 4.875785 6.502386 36 H 6.126878 5.779574 4.328567 6.383515 6.555506 37 H 6.988792 4.638182 5.938276 5.353289 7.576501 38 H 3.680183 5.649359 5.132898 5.589729 3.148863 39 H 4.686694 7.264704 3.374555 7.403909 4.290616 40 H 4.977119 8.498066 2.161358 9.968090 6.266641 41 H 5.762182 9.422128 2.143135 9.827699 5.533404 42 H 1.081279 6.921042 5.115345 8.175754 3.145668 43 H 7.592584 1.080552 9.807617 2.948252 8.455357 44 H 3.131122 8.473479 6.180148 8.485029 1.081269 45 H 9.019544 2.736432 11.338947 2.163181 9.450082 46 H 7.300098 4.031004 8.831035 2.144392 6.966532 47 H 10.741965 5.077026 13.186275 3.407542 10.790493 48 H 9.367824 5.896310 11.124336 3.407547 8.717616 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131720 8.072742 7.510002 8.386002 33 H 5.703827 4.896866 6.796914 6.133199 6.987149 34 H 7.040969 6.451399 8.255438 7.757315 8.577444 35 H 6.207853 4.664887 7.145783 5.849081 6.997467 36 H 7.674457 6.346996 8.729946 7.584144 8.696131 37 H 6.505765 5.547741 7.602098 6.796654 7.734558 38 H 6.919736 5.225771 7.767029 6.298229 7.501592 39 H 8.792640 6.997606 9.675236 8.071270 9.359612 40 H 11.137690 10.219856 12.371586 11.549127 12.566167 41 H 11.208168 9.474957 12.139387 10.552934 11.846579 42 H 9.168367 8.474645 10.279037 9.663548 10.509782 43 H 2.925932 4.318184 4.261152 5.319275 5.301287 44 H 9.617398 8.113500 10.319581 8.928777 10.008073 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302534 3.269920 0.000000 34 H 9.937632 2.607888 1.781051 0.000000 35 H 8.238936 3.058901 4.231628 4.727258 0.000000 36 H 9.973943 2.502294 4.707789 4.531774 1.776983 37 H 9.043410 2.480501 4.849416 4.872998 1.774873 38 H 8.666328 4.031618 2.575997 3.457051 3.462729 39 H 10.507100 4.290946 4.522607 4.588536 3.514727 40 H 13.922611 4.492902 6.144048 4.650471 6.467531 41 H 12.990128 5.778976 6.599614 6.129394 5.550845 42 H 11.779481 4.885477 3.598459 2.547987 6.810828 43 H 6.636513 5.149127 4.649643 5.350338 5.912329 44 H 10.981531 6.956382 4.760066 5.184858 7.099870 45 H 4.581505 6.841120 5.911987 7.062823 6.674331 46 H 4.600254 5.557910 4.405739 5.942709 3.805776 47 H 2.671529 8.953386 7.688232 9.097369 8.165962 48 H 2.673887 8.037977 6.623081 8.282087 6.066563 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969680 4.804739 0.000000 39 H 3.118174 4.670081 2.432359 0.000000 40 H 4.977631 6.169026 6.054522 4.949560 0.000000 41 H 4.493114 6.262722 4.787555 2.503784 4.296846 42 H 6.390133 7.160925 4.508420 5.347934 4.604117 43 H 6.817052 5.601260 6.642721 8.325660 9.336510 44 H 7.238825 8.323602 3.674287 4.678563 7.084045 45 H 7.987602 6.718164 7.449229 9.299771 11.177817 46 H 5.511980 4.933215 4.312676 5.976709 9.459302 47 H 9.717382 8.516752 8.798568 10.733983 13.276864 48 H 7.828202 7.209789 6.383676 8.044730 11.889725 41 42 43 44 45 41 H 0.000000 42 H 6.216106 0.000000 43 H 10.467250 7.585169 0.000000 44 H 5.802063 4.162224 9.279741 0.000000 45 H 11.648119 9.216780 2.267008 10.098644 0.000000 46 H 8.453406 7.915373 4.784090 7.358567 4.293678 47 H 13.191748 11.096639 4.714174 11.250882 2.456484 48 H 10.495467 10.065988 6.340640 8.890968 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757733 0.0628112 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735980816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3319. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2345 2258. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3369 1629. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000024 -0.000000852 -0.000000781 2 9 0.000000048 -0.000000831 -0.000000499 3 9 0.000000053 0.000000131 -0.000000218 4 8 -0.000000018 0.000000389 0.000000052 5 7 -0.000000207 -0.000000545 0.000000855 6 7 0.000000174 0.000000202 -0.000000386 7 7 0.000000086 0.000000192 0.000001109 8 7 0.000000139 -0.000000266 0.000001539 9 7 -0.000000049 0.000001162 0.000000275 10 6 0.000000136 -0.000000108 0.000000018 11 6 0.000000018 -0.000000015 -0.000000429 12 6 -0.000000083 -0.000000402 0.000000306 13 6 -0.000000065 0.000000008 -0.000000277 14 6 0.000000177 0.000000107 -0.000001021 15 6 0.000000110 -0.000000539 -0.000000340 16 6 -0.000000080 -0.000000554 0.000000161 17 6 -0.000000021 0.000000490 -0.000000034 18 6 -0.000000109 -0.000000344 -0.000000432 19 6 0.000000275 -0.000000352 -0.000000153 20 6 -0.000000121 0.000000487 -0.000000003 21 6 -0.000000159 -0.000000816 0.000001114 22 6 0.000000260 -0.000000801 -0.000000437 23 6 0.000000012 0.000000129 -0.000000464 24 6 0.000000108 0.000000080 -0.000000172 25 6 -0.000000722 -0.000000148 0.000001477 26 6 0.000000122 -0.000000231 -0.000000281 27 6 -0.000000049 0.000000625 -0.000000164 28 6 -0.000000067 0.000000070 0.000000023 29 6 -0.000000041 0.000000800 0.000000092 30 6 0.000000025 0.000000639 -0.000000067 31 6 -0.000000165 0.000000869 0.000000175 32 1 0.000000127 -0.000000417 -0.000000730 33 1 -0.000000001 -0.000000458 0.000000458 34 1 -0.000000023 -0.000000923 0.000000214 35 1 0.000000101 0.000000675 -0.000000760 36 1 0.000000128 0.000000434 -0.000000936 37 1 0.000000154 0.000000253 -0.000001269 38 1 -0.000000099 0.000000471 0.000000579 39 1 -0.000000003 0.000000792 0.000000129 40 1 0.000000055 -0.000000733 -0.000000408 41 1 -0.000000042 0.000000882 -0.000000007 42 1 -0.000000136 -0.000001040 0.000000975 43 1 0.000000127 -0.000001028 -0.000000555 44 1 -0.000000232 0.000000237 0.000001791 45 1 0.000000075 -0.000000574 -0.000000456 46 1 -0.000000014 0.000000681 -0.000000045 47 1 0.000000057 -0.000000058 -0.000000183 48 1 -0.000000086 0.000001228 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001791 RMS 0.000000518 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 0.000000055 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= 1.55D-11 DEPred=-1.89D-11 R=-8.18D-01 Trust test=-8.18D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-5.10356377D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390895D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -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 0.000154 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.402432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740237 -1.726744 2.571930 2 9 0 -3.562981 -1.071724 1.753734 3 9 0 -7.004196 -1.083818 -1.411486 4 8 0 -0.860878 0.258416 -1.269416 5 7 0 -2.103431 2.031830 0.710574 6 7 0 1.541891 -1.033034 0.241345 7 7 0 -1.798950 2.729491 -0.403101 8 7 0 -3.482858 3.731130 0.711410 9 7 0 8.620898 0.986249 -1.665578 10 6 0 -1.547673 -0.221136 -0.144943 11 6 0 -0.889171 -1.576773 0.259130 12 6 0 -1.407269 0.798713 1.007970 13 6 0 -3.027268 -0.455960 -0.471874 14 6 0 -0.801487 -2.524482 -0.938167 15 6 0 0.471838 -1.400774 0.874597 16 6 0 -3.961824 -0.867178 0.477998 17 6 0 -3.505992 -0.269883 -1.770080 18 6 0 2.641008 -0.979586 1.066897 19 6 0 -5.299326 -1.084660 0.194715 20 6 0 -4.839769 -0.476108 -2.105830 21 6 0 -3.110391 2.639885 1.357011 22 6 0 2.392176 -1.322891 2.372482 23 6 0 -5.716761 -0.880292 -1.111850 24 6 0 3.933570 -0.568407 0.501220 25 6 0 -2.655835 3.736680 -0.358001 26 6 0 5.117448 -0.612717 1.250854 27 6 0 3.990418 -0.117225 -0.824677 28 6 0 6.322799 -0.213582 0.698919 29 6 0 5.191535 0.283525 -1.386912 30 6 0 6.367414 0.238952 -0.627050 31 6 0 7.609973 0.651039 -1.200498 32 1 0 -1.538715 -2.019649 1.021255 33 1 0 -0.345884 1.022459 1.144154 34 1 0 -1.815364 0.405586 1.939290 35 1 0 -0.137770 -2.107005 -1.696575 36 1 0 -1.789403 -2.680589 -1.379119 37 1 0 -0.406971 -3.493565 -0.621792 38 1 0 -1.036869 1.216788 -1.329821 39 1 0 -2.794847 0.038099 -2.528393 40 1 0 -5.988627 -1.401941 0.967919 41 1 0 -5.200525 -0.328862 -3.117455 42 1 0 -3.527659 2.261451 2.279962 43 1 0 3.074635 -1.355162 3.209621 44 1 0 -2.674797 4.499364 -1.124223 45 1 0 5.104021 -0.969978 2.275519 46 1 0 3.073655 -0.085937 -1.403034 47 1 0 7.234551 -0.252401 1.285447 48 1 0 5.227021 0.633224 -2.413303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429015 0.000000 3 F 8.732537 4.675545 0.000000 4 O 4.610897 4.267326 6.289843 0.000000 5 N 5.067343 3.584762 6.182871 2.934159 0.000000 6 N 2.560373 5.324334 8.704598 3.118259 4.785596 7 N 5.929276 4.713065 6.530907 2.781491 1.348967 8 N 7.147339 4.915309 6.331684 4.781024 2.188708 9 N 9.349953 12.820836 15.763670 9.517918 11.034063 10 C 3.857821 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358262 2.388551 3.834090 12 C 3.665473 2.949880 6.381479 2.403529 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905298 14 C 3.915876 4.121005 6.385385 2.803173 5.017308 15 C 1.749067 4.142574 7.824175 3.020900 4.294377 16 C 5.218503 1.352190 3.587912 3.733133 3.451371 17 C 6.245475 3.614341 3.609503 2.743427 3.663155 18 C 2.536987 6.242573 9.959077 4.387963 5.630745 19 C 6.522250 2.333582 2.342320 4.862854 4.493592 20 C 7.387963 4.108672 2.352906 4.131669 4.659338 21 C 5.947336 3.760089 6.057413 4.198788 1.342230 22 C 1.712244 5.992481 10.132491 5.132866 5.850348 23 C 7.481948 3.589845 1.337420 4.990099 4.985764 24 C 3.978311 7.617112 11.115701 5.177405 6.576506 25 C 7.068720 5.329454 6.576874 4.018814 2.086508 26 C 4.705983 8.707090 12.419510 6.546069 7.708866 27 C 4.969022 8.038228 11.052610 4.886100 6.641568 28 C 6.079707 9.978862 13.521091 7.463400 8.720284 29 C 6.287104 9.399038 12.272167 6.053606 7.789258 30 C 6.764803 10.295569 13.459755 7.256805 8.761213 31 C 8.190137 11.684618 14.718294 8.480226 9.995449 32 H 2.772004 2.352177 6.055203 3.300942 4.102427 33 H 3.282731 3.886760 7.436452 2.583467 2.072628 34 H 3.387943 2.295874 6.353738 3.350894 2.058493 35 H 4.374429 4.970765 6.948093 2.510093 5.175725 36 H 4.787451 3.943196 5.453878 3.084144 5.164525 37 H 3.825912 4.633448 7.067806 3.834425 5.931540 38 H 5.200592 4.596394 6.395971 0.976268 2.442347 39 H 6.451727 4.489805 4.497199 2.318145 3.865737 40 H 6.925024 2.571052 2.606559 5.835774 5.191508 41 H 8.343610 5.192482 2.594902 4.753175 5.460647 42 H 5.848579 3.374643 6.074860 4.870518 2.131697 43 H 2.448293 6.801315 11.091036 6.176866 6.673029 44 H 8.005524 6.333129 7.070935 4.614869 3.127565 45 H 4.438825 8.683290 12.657641 7.046668 7.962867 46 H 4.892590 7.414978 10.127138 3.951833 5.979506 47 H 6.782687 10.838693 14.515736 8.504365 9.630477 48 H 7.110079 9.875990 12.391712 6.205761 8.090131 6 7 8 9 10 6 N 0.000000 7 N 5.072782 0.000000 8 N 6.940196 2.254099 0.000000 9 N 7.604354 10.639829 12.636667 0.000000 10 C 3.217732 2.972539 4.483156 10.352292 0.000000 11 C 2.491191 4.450861 5.924998 10.035686 1.560337 12 C 3.555356 2.423311 3.604869 10.380133 1.545644 13 C 4.660354 3.414761 4.374866 11.797655 1.533371 14 C 3.017795 5.374520 7.003109 10.081453 2.547822 15 C 1.296632 4.883449 6.480948 8.863269 2.551359 16 C 5.511296 4.288401 4.629074 12.897867 2.575567 17 C 5.487198 3.711990 4.708124 12.192220 2.545282 18 C 1.375665 5.969203 7.734272 6.862216 4.425930 19 C 6.841571 5.211311 5.172848 14.195844 3.864705 20 C 6.822388 4.735159 5.242032 13.547024 3.840311 21 C 6.031481 2.196793 1.321494 12.226761 3.589345 22 C 2.312736 6.456873 7.925801 7.773997 4.803510 23 C 7.385289 5.374207 5.438733 14.469245 4.330207 24 C 2.450213 6.675007 8.575174 5.392867 5.530113 25 C 6.382028 1.323146 1.351902 11.680725 4.115547 26 C 3.739035 7.857639 9.650143 4.830780 6.820955 27 C 2.823189 6.465161 8.545131 4.833850 5.580618 28 C 4.872162 8.708555 10.569381 3.508802 7.915585 29 C 4.207666 7.471112 9.567342 3.511695 6.871252 30 C 5.065346 8.540635 10.536349 2.591367 7.943092 31 C 6.460390 9.668694 11.670187 1.162168 9.259448 32 H 3.327432 4.964962 6.078417 10.930335 2.143536 33 H 2.933226 2.723850 4.167105 9.396760 2.156988 34 H 4.027878 3.299636 3.917584 11.056573 2.192821 35 H 2.780324 5.274873 7.146455 9.288888 2.819909 36 H 4.054363 5.497424 6.953290 11.040930 2.762342 37 H 3.255347 6.380585 7.964592 10.132159 3.498196 38 H 3.765669 1.930764 4.058498 9.666351 1.931964 39 H 5.256050 3.571032 4.960662 11.487500 2.702495 40 H 7.574477 6.041673 5.717787 15.035856 4.728089 41 H 7.565551 5.319018 5.839017 13.959555 4.710707 42 H 6.380433 3.225883 2.149958 12.836699 3.995466 43 H 3.356149 7.313548 8.666726 7.746663 5.822787 44 H 7.088911 2.102278 2.147719 11.841780 4.951012 45 H 4.102513 8.277203 9.913694 5.632716 7.117895 46 H 2.438704 5.715661 7.875833 5.656007 4.791424 47 H 5.840027 9.661626 11.448183 3.487801 8.898002 48 H 4.837743 7.602599 9.758220 3.493153 7.195267 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898467 3.074135 0.000000 15 C 1.504035 2.895958 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394543 3.839258 4.483232 17 C 3.559973 3.641991 1.396117 3.617961 4.908804 18 C 3.670325 4.422033 5.896724 4.272911 2.218035 19 C 4.437994 4.399612 2.449868 4.856652 5.819665 20 C 4.734103 4.806556 2.440365 4.676216 6.160448 21 C 4.890743 2.532265 3.596664 6.104880 5.421440 22 C 3.911260 4.560579 6.181610 4.754335 2.436683 23 C 5.066587 5.087673 2.796963 5.185889 6.520401 24 C 4.932975 5.536278 7.029425 5.321544 3.579921 25 C 5.633359 3.472238 4.210601 6.555711 6.139630 26 C 6.163797 6.680049 8.326389 6.593971 4.726975 27 C 5.207237 5.773436 7.034709 5.363779 4.112838 28 C 7.352837 7.802192 9.426200 7.666535 5.972774 29 C 6.568497 7.038828 8.302581 6.633446 5.497893 30 C 7.532609 7.964441 9.421625 7.689376 6.300909 31 C 8.906689 9.284923 10.719479 8.994744 7.711610 32 H 1.094934 2.821457 2.624946 2.153531 2.108753 33 H 2.799007 1.093227 3.462237 4.138167 2.571651 34 H 2.758716 1.090160 2.832787 4.230012 3.102869 35 H 2.161141 4.167659 3.546130 1.090867 2.735198 36 H 2.170873 4.236717 2.702661 1.093063 3.439532 37 H 2.163939 4.698976 4.014408 1.093096 2.718688 38 H 3.217230 2.403591 2.737855 3.769072 3.739958 39 H 3.742953 3.874244 2.127765 3.615124 4.931726 40 H 5.151446 5.082649 3.426008 5.639120 6.461139 41 H 5.616616 5.716585 3.426120 5.377878 7.018630 42 H 5.077139 2.872911 3.899656 6.379147 5.602045 43 H 4.946339 5.438190 7.182979 5.796186 3.496994 44 H 6.482404 4.455074 5.010492 7.271748 6.979127 45 H 6.352352 6.865264 8.598269 6.900673 4.858527 46 H 4.548557 5.164710 6.182656 4.602101 3.699439 47 H 8.294706 8.709930 10.413190 8.642032 6.871815 48 H 7.030917 7.466344 8.549196 6.963479 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629995 6.807182 0.000000 19 C 1.384363 2.782145 7.988783 0.000000 20 C 2.756790 1.390762 8.141359 2.423641 0.000000 21 C 3.714444 4.289750 6.801715 4.473769 4.969047 22 C 6.646056 7.284095 1.372708 7.997414 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901078 7.784279 1.469617 9.252396 9.152962 25 C 4.857984 4.332353 7.233951 5.526197 5.056882 26 C 9.115658 9.143702 2.510216 10.480808 10.508671 27 C 8.093055 7.557331 2.478433 9.395448 8.929858 28 C 10.307738 10.134311 3.778591 11.665625 11.512535 29 C 9.412013 8.723535 3.757901 10.697273 10.085681 30 C 10.446904 9.952365 4.270877 11.770305 11.326917 31 C 11.791048 11.168581 5.700055 13.099973 12.533402 32 H 2.737658 3.837110 4.307424 3.962268 4.801889 33 H 4.133946 4.488785 3.596621 5.466075 5.744833 34 H 2.891814 4.132058 4.747529 4.171614 5.127124 35 H 4.570484 3.837361 4.077923 5.591407 4.993607 36 H 3.384783 2.985135 5.339004 4.164553 3.833090 37 H 4.554605 4.616776 4.296736 5.514041 5.563912 38 H 4.020757 2.915576 4.908676 5.078328 4.234399 39 H 3.349589 1.084259 6.596235 3.866306 2.150506 40 H 2.152655 3.865446 8.640531 1.083350 3.409542 41 H 3.840761 2.165719 8.911896 3.398744 1.084071 42 H 3.636467 4.776082 7.073069 4.322443 5.333951 43 H 7.563838 8.323455 2.218187 8.904272 9.574160 44 H 5.746592 4.884028 7.942146 6.309443 5.514161 45 H 9.242899 9.538832 2.743590 10.610020 10.877458 46 H 7.324383 6.592443 2.662021 8.582369 7.954146 47 H 11.242274 11.166727 4.655877 12.608744 12.543524 48 H 9.749138 8.803116 4.626057 10.979839 10.132395 21 22 23 24 25 21 C 0.000000 22 C 6.856604 0.000000 23 C 5.027931 8.836930 0.000000 24 C 7.787355 2.539047 9.789186 0.000000 25 C 2.085868 7.650961 5.590526 7.917846 0.000000 26 C 8.848052 3.031419 11.092072 1.401956 9.051497 27 C 7.923567 3.772246 9.741359 1.401714 7.696951 28 C 9.877268 4.413749 12.193211 2.423510 9.865978 29 C 9.055580 4.954799 10.973653 2.423491 8.635054 30 C 9.976460 5.219105 12.145577 2.801503 9.681193 31 C 11.199222 6.624801 13.414719 4.230702 10.752572 32 H 4.928910 4.214640 4.827457 5.685283 6.023755 33 H 3.209964 3.808731 6.128322 4.610635 3.867730 34 H 2.647307 4.569320 5.117014 6.005577 4.132810 35 H 6.379171 4.855171 5.742114 4.875796 6.502390 36 H 6.126897 5.779573 4.328584 6.383527 6.555511 37 H 6.988802 4.638182 5.938285 5.353317 7.576504 38 H 3.680186 5.649369 5.132899 5.589714 3.148863 39 H 4.686707 7.264714 3.374555 7.403917 4.290621 40 H 4.977147 8.498053 2.161358 9.968078 6.266657 41 H 5.762201 9.422134 2.143135 9.827710 5.533413 42 H 1.081279 6.921020 5.115379 8.175693 3.145668 43 H 7.592569 1.080552 9.807612 2.948251 8.455357 44 H 3.131122 8.473477 6.180161 8.484980 1.081269 45 H 9.019497 2.736430 11.338943 2.163181 9.450048 46 H 7.300026 4.031004 8.831037 2.144392 6.966459 47 H 10.741892 5.077025 13.186272 3.407542 10.790431 48 H 9.367731 5.896310 11.124337 3.407547 8.717518 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807105 6.131721 8.072743 7.510004 8.386004 33 H 5.703787 4.896805 6.796865 6.133135 6.987090 34 H 7.040935 6.451353 8.255398 7.757265 8.577396 35 H 6.207861 4.664908 7.145795 5.849104 6.997486 36 H 7.674467 6.347014 8.729960 7.584164 8.696149 37 H 6.505789 5.547781 7.602130 6.796697 7.734598 38 H 6.919725 5.225742 7.767011 6.298195 7.501564 39 H 8.792649 6.997613 9.675244 8.071277 9.359619 40 H 11.137675 10.219845 12.371571 11.549115 12.566153 41 H 11.208178 9.474970 12.139398 10.552948 11.846592 42 H 9.168302 8.474572 10.278959 9.663462 10.509695 43 H 2.925931 4.318183 4.261150 5.319274 5.301286 44 H 9.617351 8.113428 10.319517 8.928689 10.007990 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302471 3.269919 0.000000 34 H 9.937580 2.607889 1.781051 0.000000 35 H 8.238957 3.058901 4.231619 4.727255 0.000000 36 H 9.973963 2.502296 4.707783 4.531775 1.776983 37 H 9.043453 2.480499 4.849410 4.872996 1.774874 38 H 8.666296 4.031617 2.576001 3.457049 3.462728 39 H 10.507106 4.290943 4.522608 4.588531 3.514747 40 H 13.922596 4.492897 6.144047 4.650466 6.467547 41 H 12.990142 5.778973 6.599615 6.129387 5.550872 42 H 11.779384 4.885494 3.598451 2.547988 6.810844 43 H 6.636511 5.149125 4.649644 5.350333 5.912323 44 H 10.981435 6.956384 4.760067 5.184858 7.099873 45 H 4.581505 6.841120 5.911959 7.062798 6.674333 46 H 4.600254 5.557911 4.405674 5.942662 3.805802 47 H 2.671529 8.953388 7.688188 9.097330 8.165973 48 H 2.673887 8.037979 6.623011 8.282033 6.066592 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969671 4.804738 0.000000 39 H 3.118174 4.670089 2.432358 0.000000 40 H 4.977651 6.169032 6.054524 4.949560 0.000000 41 H 4.493126 6.262734 4.787556 2.503785 4.296846 42 H 6.390162 7.160941 4.508424 5.347951 4.604157 43 H 6.817049 5.601256 6.642735 8.325670 9.336494 44 H 7.238827 8.323604 3.674286 4.678567 7.084061 45 H 7.987607 6.718179 7.449225 9.299779 11.177801 46 H 5.511999 4.933257 4.312640 5.976716 9.459294 47 H 9.717394 8.516781 8.798552 10.733991 13.276848 48 H 7.828225 7.209838 6.383635 8.044736 11.889714 41 42 43 44 45 41 H 0.000000 42 H 6.216133 0.000000 43 H 10.467256 7.585146 0.000000 44 H 5.802071 4.162224 9.279744 0.000000 45 H 11.648127 9.216726 2.267006 10.098611 0.000000 46 H 8.453420 7.915304 4.784090 7.358493 4.293678 47 H 13.191758 11.096561 4.714173 11.250820 2.456485 48 H 10.495482 10.065897 6.340639 8.890866 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741777061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2491 1017. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3324 559. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000240 -0.000001061 -0.000000525 2 9 0.000000123 -0.000000916 -0.000000158 3 9 0.000000062 0.000000125 -0.000000278 4 8 -0.000000073 0.000000449 0.000000216 5 7 -0.000000087 -0.000000272 0.000000944 6 7 0.000000039 -0.000000176 -0.000000449 7 7 -0.000000385 -0.000000174 0.000000928 8 7 -0.000000592 -0.000000823 0.000001410 9 7 -0.000000103 0.000001113 0.000000264 10 6 -0.000000089 0.000000018 -0.000000042 11 6 0.000000136 -0.000000268 -0.000000629 12 6 -0.000000006 -0.000000516 0.000000395 13 6 0.000000093 -0.000000002 0.000000035 14 6 0.000000092 0.000000449 -0.000000845 15 6 0.000000020 -0.000000095 -0.000000566 16 6 0.000000091 -0.000000324 -0.000000538 17 6 -0.000000005 0.000000450 0.000000027 18 6 0.000000210 -0.000000219 -0.000000343 19 6 -0.000000069 -0.000000407 -0.000000399 20 6 0.000000051 0.000000529 -0.000000089 21 6 -0.000000107 -0.000000539 0.000001137 22 6 -0.000000026 -0.000000683 -0.000000525 23 6 0.000000011 0.000000044 -0.000000006 24 6 -0.000000012 0.000000011 -0.000000306 25 6 0.000000259 0.000000245 0.000001711 26 6 -0.000000028 -0.000000152 -0.000000278 27 6 0.000000007 0.000000478 0.000000031 28 6 0.000000094 0.000000128 -0.000000247 29 6 -0.000000060 0.000000851 0.000000033 30 6 -0.000000074 0.000000582 0.000000092 31 6 0.000000012 0.000000923 0.000000156 32 1 0.000000130 -0.000000538 -0.000000692 33 1 -0.000000064 -0.000000464 0.000000409 34 1 0.000000025 -0.000000782 0.000000225 35 1 0.000000078 0.000000608 -0.000000761 36 1 0.000000126 0.000000408 -0.000000961 37 1 0.000000217 0.000000180 -0.000001296 38 1 -0.000000096 0.000000446 0.000000481 39 1 -0.000000070 0.000000807 0.000000074 40 1 0.000000119 -0.000000713 -0.000000409 41 1 -0.000000034 0.000000880 -0.000000005 42 1 -0.000000059 -0.000001103 0.000000913 43 1 0.000000117 -0.000001061 -0.000000518 44 1 -0.000000319 0.000000282 0.000001780 45 1 0.000000097 -0.000000577 -0.000000389 46 1 -0.000000035 0.000000723 -0.000000046 47 1 0.000000015 -0.000000080 -0.000000179 48 1 -0.000000071 0.000001210 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001780 RMS 0.000000516 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 0.000000052 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= 8.64D-12 DEPred=-1.40D-11 R=-6.16D-01 Trust test=-6.16D-01 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-6.31222948D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13561 D102 0.01473 -0.00000 0.00000 -0.00000 -0.00000 0.01473 D103 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 -0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 -0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.697364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740242 -1.726691 2.571945 2 9 0 -3.562992 -1.071731 1.753726 3 9 0 -7.004175 -1.083846 -1.411531 4 8 0 -0.860873 0.258452 -1.269389 5 7 0 -2.103466 2.031835 0.710601 6 7 0 1.541901 -1.033023 0.241348 7 7 0 -1.798982 2.729512 -0.403063 8 7 0 -3.482937 3.731101 0.711423 9 7 0 8.620923 0.986162 -1.665617 10 6 0 -1.547674 -0.221116 -0.144927 11 6 0 -0.889163 -1.576751 0.259140 12 6 0 -1.407290 0.798727 1.007994 13 6 0 -3.027263 -0.455951 -0.471873 14 6 0 -0.801474 -2.524453 -0.938162 15 6 0 0.471845 -1.400745 0.874606 16 6 0 -3.961824 -0.867183 0.477986 17 6 0 -3.505975 -0.269872 -1.770084 18 6 0 2.641019 -0.979567 1.066900 19 6 0 -5.299322 -1.084677 0.194688 20 6 0 -4.839747 -0.476109 -2.105849 21 6 0 -3.110455 2.639860 1.357023 22 6 0 2.392183 -1.322847 2.372491 23 6 0 -5.716745 -0.880308 -1.111879 24 6 0 3.933583 -0.568409 0.501215 25 6 0 -2.655888 3.736682 -0.357968 26 6 0 5.117461 -0.612716 1.250849 27 6 0 3.990434 -0.117250 -0.824690 28 6 0 6.322816 -0.213602 0.698905 29 6 0 5.191554 0.283479 -1.386933 30 6 0 6.367433 0.238908 -0.627072 31 6 0 7.609996 0.650971 -1.200529 32 1 0 -1.538704 -2.019635 1.021263 33 1 0 -0.345909 1.022487 1.144186 34 1 0 -1.815385 0.405589 1.939310 35 1 0 -0.137763 -2.106965 -1.696570 36 1 0 -1.789390 -2.680569 -1.379111 37 1 0 -0.406945 -3.493533 -0.621793 38 1 0 -1.036874 1.216822 -1.329791 39 1 0 -2.794826 0.038120 -2.528388 40 1 0 -5.988627 -1.401969 0.967884 41 1 0 -5.200493 -0.328862 -3.117476 42 1 0 -3.527733 2.261406 2.279961 43 1 0 3.074642 -1.355108 3.209630 44 1 0 -2.674853 4.499373 -1.124184 45 1 0 5.104032 -0.969958 2.275520 46 1 0 3.073671 -0.085964 -1.403047 47 1 0 7.234567 -0.252420 1.285432 48 1 0 5.227042 0.633159 -2.413330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429028 0.000000 3 F 8.732544 4.675546 0.000000 4 O 4.610880 4.267325 6.289843 0.000000 5 N 5.067327 3.584753 6.182868 2.934159 0.000000 6 N 2.560374 5.324351 8.704596 3.118262 4.785630 7 N 5.929256 4.713059 6.530907 2.781494 1.348967 8 N 7.147327 4.915282 6.331647 4.781017 2.188708 9 N 9.349954 12.820867 15.763667 9.517932 11.034146 10 C 3.857812 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104544 6.358259 2.388550 3.834090 12 C 3.665457 2.949879 6.381481 2.403527 1.446949 13 C 5.007365 2.370545 4.134373 2.416536 2.905293 14 C 3.915886 4.121000 6.385368 2.803177 5.017307 15 C 1.749068 4.142586 7.824175 3.020892 4.294384 16 C 5.218510 1.352190 3.587912 3.733132 3.451364 17 C 6.245471 3.614341 3.609503 2.743426 3.663153 18 C 2.536987 6.242594 9.959078 4.387959 5.630775 19 C 6.522260 2.333582 2.342320 4.862854 4.493586 20 C 7.387963 4.108671 2.352906 4.131668 4.659336 21 C 5.947326 3.760063 6.057386 4.198781 1.342230 22 C 1.712244 5.992499 10.132496 5.132852 5.850354 23 C 7.481953 3.589845 1.337420 4.990098 4.985760 24 C 3.978312 7.617136 11.115701 5.177407 6.576555 25 C 7.068702 5.329440 6.576859 4.018812 2.086508 26 C 4.705983 8.707115 12.419512 6.546068 7.708911 27 C 4.969022 8.038253 11.052607 4.886112 6.641635 28 C 6.079708 9.978889 13.521092 7.463404 8.720341 29 C 6.287104 9.399065 12.272163 6.053620 7.789334 30 C 6.764804 10.295598 13.459753 7.256815 8.761284 31 C 8.190138 11.684648 14.718292 8.480238 9.995527 32 H 2.772008 2.352183 6.055209 3.300943 4.102424 33 H 3.282712 3.886761 7.436452 2.583463 2.072628 34 H 3.387931 2.295877 6.353746 3.350894 2.058493 35 H 4.374440 4.970759 6.948066 2.510094 5.175725 36 H 4.787459 3.943183 5.453857 3.084158 5.164523 37 H 3.825929 4.633449 7.067794 3.834427 5.931539 38 H 5.200573 4.596393 6.395970 0.976267 2.442348 39 H 6.451718 4.489805 4.497198 2.318146 3.865738 40 H 6.925037 2.571051 2.606560 5.835773 5.191501 41 H 8.343607 5.192482 2.594902 4.753175 5.460645 42 H 5.848572 3.374607 6.074822 4.870509 2.131696 43 H 2.448292 6.801334 11.091044 6.176849 6.673030 44 H 8.005506 6.333116 7.070921 4.614869 3.127565 45 H 4.438825 8.683314 12.657645 7.046663 7.962899 46 H 4.892590 7.415001 10.127132 3.951850 5.979576 47 H 6.782687 10.838721 14.515738 8.504367 9.630531 48 H 7.110080 9.876017 12.391706 6.205781 8.090216 6 7 8 9 10 6 N 0.000000 7 N 5.072813 0.000000 8 N 6.940233 2.254099 0.000000 9 N 7.604354 10.639912 12.636789 0.000000 10 C 3.217743 2.972540 4.483146 10.352314 0.000000 11 C 2.491190 4.450863 5.924991 10.035684 1.560337 12 C 3.555387 2.423311 3.604869 10.380192 1.545644 13 C 4.660359 3.414760 4.374841 11.797667 1.533370 14 C 3.017782 5.374523 7.003094 10.081427 2.547822 15 C 1.296631 4.883453 6.480955 8.863269 2.551359 16 C 5.511305 4.288398 4.629043 12.897886 2.575567 17 C 5.487195 3.711992 4.708099 12.192219 2.545281 18 C 1.375665 5.969226 7.734312 6.862216 4.425937 19 C 6.841577 5.211308 5.172812 14.195857 3.864704 20 C 6.822383 4.735160 5.242001 13.547018 3.840310 21 C 6.031519 2.196794 1.321494 12.226869 3.589335 22 C 2.312736 6.456871 7.925817 7.773998 4.803507 23 C 7.385289 5.374207 5.438697 14.469246 4.330206 24 C 2.450213 6.675050 8.575240 5.392867 5.530125 25 C 6.382061 1.323146 1.351902 11.680830 4.115543 26 C 3.739035 7.857677 9.650210 4.830780 6.820965 27 C 2.823189 6.465227 8.545217 4.833850 5.580637 28 C 4.872162 8.708607 10.569466 3.508803 7.915600 29 C 4.207666 7.471189 9.567444 3.511695 6.871273 30 C 5.065346 8.540704 10.536450 2.591367 7.943111 31 C 6.460390 9.668772 11.670301 1.162167 9.259469 32 H 3.327431 4.964962 6.078405 10.930333 2.143537 33 H 2.933268 2.723845 4.167111 9.396829 2.156988 34 H 4.027908 3.299636 3.917584 11.056631 2.192823 35 H 2.780314 5.274876 7.146442 9.288864 2.819906 36 H 4.054354 5.497430 6.953269 11.040907 2.762344 37 H 3.255322 6.380588 7.964580 10.132110 3.498197 38 H 3.765682 1.930768 4.058494 9.666387 1.931964 39 H 5.256043 3.571037 4.960643 11.487493 2.702495 40 H 7.574484 6.041669 5.717750 15.035872 4.728089 41 H 7.565542 5.319021 5.838987 13.959540 4.710706 42 H 6.380470 3.225883 2.149958 12.836810 3.995451 43 H 3.356148 7.313541 8.666741 7.746666 5.822782 44 H 7.088942 2.102278 2.147719 11.841891 4.951009 45 H 4.102513 8.277226 9.913747 5.632717 7.117901 46 H 2.438704 5.715734 7.875917 5.656007 4.791447 47 H 5.840026 9.661674 11.448267 3.487802 8.898015 48 H 4.837742 7.602689 9.758333 3.493153 7.195291 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074127 0.000000 15 C 1.504035 2.895966 3.866445 2.483986 0.000000 16 C 3.161112 3.095450 1.394543 3.839249 4.483238 17 C 3.559970 3.641992 1.396117 3.617949 4.908800 18 C 3.670325 4.422058 5.896729 4.272903 2.218035 19 C 4.437994 4.399613 2.449868 4.856639 5.819670 20 C 4.734099 4.806557 2.440365 4.676201 6.160444 21 C 4.890736 2.532265 3.596642 6.104867 5.421448 22 C 3.911260 4.560584 6.181611 4.754337 2.436683 23 C 5.066585 5.087675 2.796963 5.185874 6.520402 24 C 4.932974 5.536317 7.029432 5.321529 3.579920 25 C 5.633357 3.472238 4.210590 6.555707 6.139635 26 C 6.163796 6.680084 8.326396 6.593959 4.726975 27 C 5.207235 5.773489 7.034719 5.363756 4.112838 28 C 7.352836 7.802235 9.426209 7.666519 5.972774 29 C 6.568496 7.038885 8.302593 6.633420 5.497893 30 C 7.532608 7.964494 9.421636 7.689354 6.300909 31 C 8.906688 9.284980 10.719491 8.994720 7.711610 32 H 1.094934 2.821455 2.624951 2.153531 2.108754 33 H 2.799012 1.093227 3.462237 4.138175 2.571662 34 H 2.758719 1.090160 2.832791 4.230013 3.102879 35 H 2.161141 4.167663 3.546115 1.090867 2.735200 36 H 2.170873 4.236717 2.702653 1.093063 3.439531 37 H 2.163939 4.698978 4.014405 1.093096 2.718685 38 H 3.217230 2.403591 2.737853 3.769075 3.739955 39 H 3.742950 3.874246 2.127766 3.615115 4.931718 40 H 5.151446 5.082649 3.426008 5.639108 6.461145 41 H 5.616612 5.716586 3.426120 5.377862 7.018624 42 H 5.077127 2.872910 3.899628 6.379126 5.602053 43 H 4.946339 5.438190 7.182979 5.796190 3.496994 44 H 6.482404 4.455074 5.010483 7.271746 6.979131 45 H 6.352352 6.865288 8.598274 6.900667 4.858528 46 H 4.548556 5.164766 6.182666 4.602074 3.699439 47 H 8.294705 8.709970 10.413198 8.642017 6.871815 48 H 7.030915 7.466407 8.549208 6.963450 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630006 6.807178 0.000000 19 C 1.384363 2.782145 7.988793 0.000000 20 C 2.756790 1.390762 8.141355 2.423641 0.000000 21 C 3.714416 4.289729 6.801755 4.473739 4.969024 22 C 6.646066 7.284089 1.372708 7.997425 8.548292 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901092 7.784276 1.469617 9.252406 9.152957 25 C 4.857969 4.332343 7.233981 5.526182 5.056871 26 C 9.115673 9.143699 2.510216 10.480820 10.508666 27 C 8.093070 7.557329 2.478433 9.395457 8.929851 28 C 10.307754 10.134308 3.778591 11.665637 11.512530 29 C 9.412029 8.723533 3.757900 10.697283 10.085674 30 C 10.446921 9.952363 4.270877 11.770317 11.326912 31 C 11.791066 11.168580 5.700056 13.099985 12.533396 32 H 2.737664 3.837114 4.307424 3.962274 4.801893 33 H 4.133947 4.488784 3.596655 5.466076 5.744832 34 H 2.891820 4.132064 4.747556 4.171621 5.127131 35 H 4.570470 3.837338 4.077919 5.591388 4.993581 36 H 3.384767 2.985127 5.338998 4.164534 3.833076 37 H 4.554601 4.616768 4.296719 5.514035 5.563902 38 H 4.020755 2.915575 4.908681 5.078326 4.234398 39 H 3.349589 1.084259 6.596226 3.866306 2.150505 40 H 2.152655 3.865446 8.640544 1.083350 3.409542 41 H 3.840760 2.165719 8.911887 3.398743 1.084071 42 H 3.636430 4.776056 7.073113 4.322403 5.333920 43 H 7.563848 8.323449 2.218187 8.904284 9.574158 44 H 5.746579 4.884020 7.942174 6.309428 5.514150 45 H 9.242913 9.538829 2.743591 10.610033 10.877455 46 H 7.324396 6.592441 2.662020 8.582377 7.954139 47 H 11.242290 11.166725 4.655877 12.608757 12.543520 48 H 9.749154 8.803114 4.626057 10.979848 10.132387 21 22 23 24 25 21 C 0.000000 22 C 6.856621 0.000000 23 C 5.027903 8.836934 0.000000 24 C 7.787417 2.539048 9.789187 0.000000 25 C 2.085868 7.650966 5.590512 7.917900 0.000000 26 C 8.848114 3.031420 11.092074 1.401956 9.051547 27 C 7.923646 3.772246 9.741359 1.401714 7.697027 28 C 9.877346 4.413750 12.193214 2.423510 9.866045 29 C 9.055672 4.954799 10.973653 2.423491 8.635145 30 C 9.976551 5.219106 12.145578 2.801503 9.681280 31 C 11.199323 6.624803 13.414720 4.230702 10.752670 32 H 4.928898 4.214642 4.827462 5.685282 6.023750 33 H 3.209971 3.808737 6.128323 4.610684 3.867729 34 H 2.647307 4.569329 5.117021 6.005615 4.132810 35 H 6.379160 4.855175 5.742090 4.875785 6.502386 36 H 6.126876 5.779574 4.328565 6.383515 6.555507 37 H 6.988791 4.638182 5.938275 5.353287 7.576501 38 H 3.680182 5.649358 5.132897 5.589730 3.148863 39 H 4.686693 7.264703 3.374555 7.403908 4.290616 40 H 4.977116 8.498068 2.161358 9.968091 6.266640 41 H 5.762180 9.422127 2.143135 9.827699 5.533404 42 H 1.081279 6.921044 5.115342 8.175758 3.145668 43 H 7.592585 1.080552 9.807618 2.948252 8.455357 44 H 3.131122 8.473479 6.180148 8.485032 1.081269 45 H 9.019547 2.736431 11.338948 2.163181 9.450084 46 H 7.300104 4.031004 8.831035 2.144392 6.966539 47 H 10.741969 5.077026 13.186275 3.407542 10.790497 48 H 9.367832 5.896310 11.124336 3.407547 8.717623 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453296 1.429200 32 H 6.807104 6.131719 8.072742 7.510001 8.386002 33 H 5.703830 4.896871 6.796917 6.133204 6.987154 34 H 7.040971 6.451402 8.255441 7.757319 8.577448 35 H 6.207853 4.664885 7.145782 5.849079 6.997466 36 H 7.674457 6.346995 8.729945 7.584143 8.696130 37 H 6.505763 5.547738 7.602096 6.796650 7.734555 38 H 6.919736 5.225773 7.767030 6.298231 7.501593 39 H 8.792639 6.997606 9.675235 8.071270 9.359611 40 H 11.137691 10.219857 12.371588 11.549128 12.566168 41 H 11.208168 9.474956 12.139386 10.552933 11.846578 42 H 9.168371 8.474651 10.279043 9.663554 10.509789 43 H 2.925932 4.318184 4.261152 5.319275 5.301287 44 H 9.617401 8.113505 10.319585 8.928783 10.008078 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302538 3.269920 0.000000 34 H 9.937636 2.607887 1.781051 0.000000 35 H 8.238935 3.058901 4.231629 4.727258 0.000000 36 H 9.973941 2.502293 4.707790 4.531773 1.776983 37 H 9.043407 2.480502 4.849417 4.872998 1.774873 38 H 8.666330 4.031618 2.575997 3.457051 3.462729 39 H 10.507099 4.290947 4.522607 4.588537 3.514726 40 H 13.922612 4.492902 6.144048 4.650472 6.467529 41 H 12.990127 5.778977 6.599613 6.129394 5.550843 42 H 11.779488 4.885476 3.598460 2.547987 6.810827 43 H 6.636513 5.149127 4.649644 5.350339 5.912329 44 H 10.981537 6.956381 4.760065 5.184858 7.099870 45 H 4.581505 6.841120 5.911989 7.062824 6.674332 46 H 4.600254 5.557910 4.405744 5.942713 3.805773 47 H 2.671529 8.953386 7.688235 9.097371 8.165962 48 H 2.673887 8.037977 6.623087 8.282091 6.066561 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969682 4.804739 0.000000 39 H 3.118175 4.670081 2.432359 0.000000 40 H 4.977630 6.169026 6.054522 4.949560 0.000000 41 H 4.493113 6.262722 4.787555 2.503784 4.296846 42 H 6.390131 7.160924 4.508419 5.347932 4.604114 43 H 6.817052 5.601260 6.642720 8.325659 9.336512 44 H 7.238826 8.323602 3.674287 4.678563 7.084044 45 H 7.987602 6.718164 7.449228 9.299770 11.177818 46 H 5.511978 4.933211 4.312679 5.976709 9.459303 47 H 9.717381 8.516750 8.798569 10.733982 13.276866 48 H 7.828200 7.209785 6.383680 8.044730 11.889726 41 42 43 44 45 41 H 0.000000 42 H 6.216104 0.000000 43 H 10.467250 7.585171 0.000000 44 H 5.802062 4.162224 9.279741 0.000000 45 H 11.648118 9.216784 2.267008 10.098645 0.000000 46 H 8.453405 7.915379 4.784090 7.358574 4.293678 47 H 13.191747 11.096645 4.714174 11.250885 2.456484 48 H 10.495466 10.065995 6.340640 8.890976 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757734 0.0628112 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735500777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3648 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3495 3070. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000002 -0.000000764 -0.000000762 2 9 0.000000048 -0.000000837 -0.000000489 3 9 0.000000009 0.000000124 -0.000000235 4 8 -0.000000011 0.000000407 0.000000063 5 7 -0.000000196 -0.000000576 0.000000782 6 7 0.000000112 0.000000188 -0.000000323 7 7 0.000000172 0.000000355 0.000001310 8 7 0.000000298 -0.000000065 0.000001672 9 7 -0.000000071 0.000001158 0.000000284 10 6 0.000000126 -0.000000117 0.000000021 11 6 0.000000037 -0.000000001 -0.000000452 12 6 -0.000000058 -0.000000425 0.000000324 13 6 -0.000000076 0.000000013 -0.000000254 14 6 0.000000173 0.000000138 -0.000001007 15 6 0.000000165 -0.000000590 -0.000000410 16 6 -0.000000010 -0.000000537 0.000000155 17 6 -0.000000038 0.000000486 -0.000000051 18 6 -0.000000122 -0.000000288 -0.000000429 19 6 0.000000219 -0.000000365 -0.000000157 20 6 -0.000000099 0.000000495 -0.000000022 21 6 -0.000000198 -0.000000891 0.000001030 22 6 0.000000276 -0.000000883 -0.000000471 23 6 0.000000048 0.000000142 -0.000000466 24 6 0.000000097 0.000000070 -0.000000169 25 6 -0.000000904 -0.000000372 0.000001241 26 6 0.000000138 -0.000000218 -0.000000279 27 6 -0.000000045 0.000000621 -0.000000175 28 6 -0.000000065 0.000000068 -0.000000021 29 6 -0.000000020 0.000000802 0.000000091 30 6 0.000000021 0.000000638 -0.000000054 31 6 -0.000000154 0.000000867 0.000000174 32 1 0.000000119 -0.000000423 -0.000000721 33 1 -0.000000033 -0.000000455 0.000000463 34 1 -0.000000022 -0.000000932 0.000000219 35 1 0.000000099 0.000000666 -0.000000758 36 1 0.000000130 0.000000429 -0.000000943 37 1 0.000000159 0.000000242 -0.000001273 38 1 -0.000000088 0.000000448 0.000000565 39 1 -0.000000023 0.000000783 0.000000134 40 1 0.000000055 -0.000000736 -0.000000391 41 1 -0.000000039 0.000000881 0.000000004 42 1 -0.000000151 -0.000001057 0.000001001 43 1 0.000000140 -0.000001029 -0.000000539 44 1 -0.000000238 0.000000249 0.000001811 45 1 0.000000073 -0.000000573 -0.000000448 46 1 -0.000000012 0.000000693 -0.000000041 47 1 0.000000047 -0.000000058 -0.000000178 48 1 -0.000000091 0.000001230 0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001811 RMS 0.000000523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000064 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= -1.64D-11 DEPred=-1.70D-11 R= 9.64D-01 Trust test= 9.64D-01 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-9.17426459D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390896D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 -0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 -0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94474 -0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05250 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D3 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D5 -2.79238 0.00000 0.00000 0.00000 0.00000 -2.79238 D6 -0.71241 -0.00000 0.00000 0.00000 0.00000 -0.71241 D7 1.41114 -0.00000 0.00000 0.00000 0.00000 1.41114 D8 3.10117 -0.00000 0.00000 0.00001 0.00001 3.10118 D9 0.00208 -0.00000 0.00000 -0.00001 -0.00001 0.00207 D10 -0.99656 0.00000 0.00000 0.00001 0.00001 -0.99655 D11 1.08634 0.00000 0.00000 0.00001 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0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.950899D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740236 -1.726739 2.571931 2 9 0 -3.562981 -1.071726 1.753733 3 9 0 -7.004196 -1.083819 -1.411487 4 8 0 -0.860878 0.258417 -1.269415 5 7 0 -2.103432 2.031830 0.710575 6 7 0 1.541891 -1.033034 0.241345 7 7 0 -1.798950 2.729492 -0.403099 8 7 0 -3.482859 3.731130 0.711412 9 7 0 8.620899 0.986245 -1.665579 10 6 0 -1.547673 -0.221136 -0.144943 11 6 0 -0.889171 -1.576773 0.259130 12 6 0 -1.407270 0.798713 1.007970 13 6 0 -3.027268 -0.455961 -0.471874 14 6 0 -0.801487 -2.524481 -0.938167 15 6 0 0.471838 -1.400772 0.874597 16 6 0 -3.961824 -0.867179 0.477997 17 6 0 -3.505992 -0.269882 -1.770081 18 6 0 2.641009 -0.979584 1.066897 19 6 0 -5.299326 -1.084661 0.194714 20 6 0 -4.839769 -0.476108 -2.105831 21 6 0 -3.110392 2.639884 1.357012 22 6 0 2.392176 -1.322887 2.372483 23 6 0 -5.716761 -0.880293 -1.111851 24 6 0 3.933570 -0.568407 0.501220 25 6 0 -2.655837 3.736679 -0.358000 26 6 0 5.117448 -0.612718 1.250854 27 6 0 3.990419 -0.117224 -0.824678 28 6 0 6.322800 -0.213584 0.698918 29 6 0 5.191536 0.283524 -1.386912 30 6 0 6.367415 0.238950 -0.627050 31 6 0 7.609974 0.651036 -1.200499 32 1 0 -1.538715 -2.019649 1.021255 33 1 0 -0.345886 1.022459 1.144156 34 1 0 -1.815366 0.405585 1.939290 35 1 0 -0.137770 -2.107003 -1.696575 36 1 0 -1.789402 -2.680589 -1.379119 37 1 0 -0.406969 -3.493564 -0.621792 38 1 0 -1.036869 1.216789 -1.329820 39 1 0 -2.794846 0.038100 -2.528393 40 1 0 -5.988627 -1.401943 0.967917 41 1 0 -5.200524 -0.328861 -3.117455 42 1 0 -3.527661 2.261449 2.279962 43 1 0 3.074635 -1.355157 3.209621 44 1 0 -2.674798 4.499364 -1.124222 45 1 0 5.104021 -0.969979 2.275519 46 1 0 3.073655 -0.085936 -1.403034 47 1 0 7.234551 -0.252404 1.285446 48 1 0 5.227022 0.633223 -2.413303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429014 0.000000 3 F 8.732536 4.675545 0.000000 4 O 4.610895 4.267326 6.289843 0.000000 5 N 5.067340 3.584762 6.182872 2.934159 0.000000 6 N 2.560373 5.324334 8.704598 3.118259 4.785597 7 N 5.929272 4.713066 6.530908 2.781491 1.348967 8 N 7.147335 4.915310 6.331685 4.781024 2.188708 9 N 9.349953 12.820838 15.763670 9.517919 11.034066 10 C 3.857820 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358262 2.388551 3.834090 12 C 3.665469 2.949881 6.381479 2.403529 1.446949 13 C 5.007366 2.370545 4.134372 2.416537 2.905298 14 C 3.915877 4.121005 6.385385 2.803173 5.017308 15 C 1.749067 4.142574 7.824176 3.020899 4.294377 16 C 5.218502 1.352190 3.587912 3.733133 3.451371 17 C 6.245474 3.614341 3.609503 2.743427 3.663155 18 C 2.536987 6.242573 9.959077 4.387963 5.630745 19 C 6.522250 2.333582 2.342320 4.862855 4.493592 20 C 7.387963 4.108672 2.352906 4.131669 4.659338 21 C 5.947333 3.760090 6.057413 4.198788 1.342230 22 C 1.712244 5.992481 10.132491 5.132865 5.850346 23 C 7.481947 3.589845 1.337420 4.990099 4.985764 24 C 3.978311 7.617112 11.115701 5.177405 6.576507 25 C 7.068716 5.329455 6.576873 4.018813 2.086508 26 C 4.705983 8.707091 12.419510 6.546069 7.708867 27 C 4.969022 8.038229 11.052610 4.886101 6.641569 28 C 6.079707 9.978863 13.521092 7.463400 8.720286 29 C 6.287104 9.399039 12.272168 6.053607 7.789260 30 C 6.764803 10.295570 13.459756 7.256806 8.761215 31 C 8.190137 11.684619 14.718295 8.480226 9.995451 32 H 2.772005 2.352177 6.055204 3.300942 4.102427 33 H 3.282727 3.886760 7.436452 2.583467 2.072628 34 H 3.387940 2.295874 6.353738 3.350894 2.058493 35 H 4.374430 4.970764 6.948092 2.510093 5.175725 36 H 4.787453 3.943195 5.453878 3.084145 5.164526 37 H 3.825915 4.633447 7.067806 3.834425 5.931540 38 H 5.200589 4.596395 6.395971 0.976268 2.442347 39 H 6.451726 4.489805 4.497199 2.318145 3.865737 40 H 6.925023 2.571052 2.606559 5.835774 5.191509 41 H 8.343609 5.192482 2.594902 4.753175 5.460646 42 H 5.848575 3.374644 6.074859 4.870518 2.131697 43 H 2.448293 6.801315 11.091036 6.176864 6.673026 44 H 8.005521 6.333130 7.070935 4.614869 3.127565 45 H 4.438825 8.683291 12.657641 7.046668 7.962868 46 H 4.892590 7.414979 10.127138 3.951833 5.979507 47 H 6.782687 10.838694 14.515737 8.504365 9.630479 48 H 7.110079 9.875991 12.391713 6.205762 8.090134 6 7 8 9 10 6 N 0.000000 7 N 5.072783 0.000000 8 N 6.940197 2.254099 0.000000 9 N 7.604354 10.639832 12.636670 0.000000 10 C 3.217733 2.972539 4.483156 10.352293 0.000000 11 C 2.491191 4.450861 5.924998 10.035686 1.560337 12 C 3.555357 2.423311 3.604869 10.380135 1.545644 13 C 4.660355 3.414762 4.374866 11.797655 1.533371 14 C 3.017794 5.374520 7.003109 10.081452 2.547823 15 C 1.296632 4.883449 6.480947 8.863269 2.551358 16 C 5.511296 4.288402 4.629075 12.897868 2.575567 17 C 5.487199 3.711991 4.708125 12.192221 2.545282 18 C 1.375665 5.969202 7.734271 6.862216 4.425930 19 C 6.841571 5.211312 5.172849 14.195845 3.864705 20 C 6.822388 4.735160 5.242032 13.547025 3.840311 21 C 6.031482 2.196793 1.321494 12.226765 3.589345 22 C 2.312736 6.456870 7.925799 7.773997 4.803509 23 C 7.385289 5.374209 5.438733 14.469246 4.330207 24 C 2.450213 6.675007 8.575175 5.392867 5.530113 25 C 6.382029 1.323146 1.351902 11.680728 4.115546 26 C 3.739035 7.857639 9.650145 4.830780 6.820955 27 C 2.823189 6.465162 8.545132 4.833850 5.580618 28 C 4.872162 8.708557 10.569383 3.508803 7.915586 29 C 4.207666 7.471114 9.567344 3.511695 6.871253 30 C 5.065346 8.540636 10.536351 2.591367 7.943093 31 C 6.460390 9.668696 11.670190 1.162168 9.259449 32 H 3.327432 4.964962 6.078417 10.930335 2.143536 33 H 2.933227 2.723849 4.167105 9.396762 2.156988 34 H 4.027880 3.299636 3.917584 11.056576 2.192821 35 H 2.780324 5.274873 7.146455 9.288887 2.819909 36 H 4.054363 5.497425 6.953291 11.040929 2.762342 37 H 3.255345 6.380585 7.964593 10.132156 3.498196 38 H 3.765669 1.930764 4.058498 9.666352 1.931964 39 H 5.256050 3.571032 4.960661 11.487501 2.702495 40 H 7.574477 6.041675 5.717788 15.035857 4.728089 41 H 7.565551 5.319019 5.839017 13.959555 4.710707 42 H 6.380434 3.225883 2.149958 12.836703 3.995466 43 H 3.356149 7.313545 8.666723 7.746663 5.822786 44 H 7.088911 2.102278 2.147719 11.841784 4.951012 45 H 4.102513 8.277203 9.913696 5.632716 7.117895 46 H 2.438704 5.715662 7.875834 5.656007 4.791425 47 H 5.840027 9.661627 11.448185 3.487801 8.898003 48 H 4.837743 7.602601 9.758222 3.493153 7.195268 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522310 2.527556 0.000000 14 C 1.529497 3.898467 3.074136 0.000000 15 C 1.504035 2.895958 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394543 3.839258 4.483232 17 C 3.559973 3.641991 1.396117 3.617961 4.908804 18 C 3.670325 4.422033 5.896724 4.272910 2.218035 19 C 4.437994 4.399612 2.449868 4.856652 5.819665 20 C 4.734103 4.806556 2.440365 4.676216 6.160449 21 C 4.890743 2.532265 3.596664 6.104880 5.421440 22 C 3.911260 4.560578 6.181609 4.754336 2.436683 23 C 5.066587 5.087673 2.796963 5.185889 6.520401 24 C 4.932975 5.536279 7.029425 5.321543 3.579921 25 C 5.633359 3.472238 4.210601 6.555710 6.139630 26 C 6.163797 6.680050 8.326389 6.593970 4.726975 27 C 5.207237 5.773438 7.034709 5.363779 4.112838 28 C 7.352837 7.802194 9.426201 7.666534 5.972774 29 C 6.568497 7.038830 8.302582 6.633445 5.497893 30 C 7.532609 7.964443 9.421626 7.689375 6.300909 31 C 8.906689 9.284925 10.719480 8.994743 7.711610 32 H 1.094934 2.821457 2.624947 2.153531 2.108753 33 H 2.799006 1.093227 3.462237 4.138167 2.571650 34 H 2.758716 1.090160 2.832786 4.230012 3.102869 35 H 2.161141 4.167659 3.546129 1.090867 2.735198 36 H 2.170873 4.236717 2.702661 1.093063 3.439532 37 H 2.163939 4.698976 4.014409 1.093096 2.718688 38 H 3.217230 2.403591 2.737855 3.769072 3.739958 39 H 3.742953 3.874244 2.127765 3.615124 4.931726 40 H 5.151446 5.082649 3.426008 5.639120 6.461139 41 H 5.616617 5.716585 3.426120 5.377879 7.018630 42 H 5.077139 2.872911 3.899656 6.379147 5.602045 43 H 4.946339 5.438188 7.182978 5.796187 3.496994 44 H 6.482404 4.455074 5.010492 7.271747 6.979126 45 H 6.352351 6.865265 8.598269 6.900672 4.858527 46 H 4.548558 5.164711 6.182656 4.602101 3.699440 47 H 8.294705 8.709932 10.413191 8.642031 6.871815 48 H 7.030917 7.466346 8.549197 6.963479 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629995 6.807182 0.000000 19 C 1.384363 2.782145 7.988783 0.000000 20 C 2.756790 1.390762 8.141359 2.423641 0.000000 21 C 3.714444 4.289749 6.801715 4.473769 4.969047 22 C 6.646056 7.284094 1.372708 7.997414 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901079 7.784279 1.469617 9.252396 9.152962 25 C 4.857984 4.332352 7.233951 5.526197 5.056881 26 C 9.115659 9.143702 2.510216 10.480809 10.508671 27 C 8.093056 7.557331 2.478433 9.395449 8.929858 28 C 10.307738 10.134311 3.778591 11.665625 11.512535 29 C 9.412014 8.723535 3.757901 10.697274 10.085681 30 C 10.446905 9.952366 4.270877 11.770305 11.326918 31 C 11.791049 11.168581 5.700055 13.099973 12.533403 32 H 2.737658 3.837110 4.307424 3.962268 4.801890 33 H 4.133946 4.488785 3.596621 5.466075 5.744833 34 H 2.891814 4.132058 4.747529 4.171614 5.127124 35 H 4.570483 3.837360 4.077923 5.591406 4.993607 36 H 3.384782 2.985136 5.339003 4.164553 3.833091 37 H 4.554605 4.616777 4.296735 5.514042 5.563913 38 H 4.020757 2.915577 4.908676 5.078328 4.234399 39 H 3.349589 1.084259 6.596235 3.866306 2.150506 40 H 2.152655 3.865446 8.640532 1.083350 3.409542 41 H 3.840761 2.165719 8.911896 3.398744 1.084071 42 H 3.636467 4.776082 7.073069 4.322443 5.333950 43 H 7.563837 8.323454 2.218187 8.904272 9.574160 44 H 5.746592 4.884027 7.942146 6.309443 5.514161 45 H 9.242899 9.538832 2.743590 10.610020 10.877458 46 H 7.324383 6.592444 2.662021 8.582370 7.954146 47 H 11.242274 11.166728 4.655877 12.608744 12.543525 48 H 9.749139 8.803116 4.626057 10.979840 10.132395 21 22 23 24 25 21 C 0.000000 22 C 6.856603 0.000000 23 C 5.027931 8.836930 0.000000 24 C 7.787357 2.539047 9.789186 0.000000 25 C 2.085868 7.650959 5.590526 7.917847 0.000000 26 C 8.848053 3.031419 11.092072 1.401956 9.051498 27 C 7.923568 3.772246 9.741359 1.401714 7.696952 28 C 9.877271 4.413749 12.193212 2.423510 9.865980 29 C 9.055582 4.954799 10.973654 2.423491 8.635056 30 C 9.976463 5.219105 12.145577 2.801503 9.681196 31 C 11.199225 6.624801 13.414720 4.230702 10.752575 32 H 4.928910 4.214641 4.827457 5.685283 6.023755 33 H 3.209964 3.808729 6.128322 4.610636 3.867730 34 H 2.647307 4.569319 5.117014 6.005578 4.132810 35 H 6.379171 4.855171 5.742113 4.875796 6.502389 36 H 6.126897 5.779573 4.328585 6.383526 6.555511 37 H 6.988802 4.638182 5.938286 5.353315 7.576504 38 H 3.680186 5.649368 5.132899 5.589714 3.148863 39 H 4.686707 7.264714 3.374555 7.403917 4.290620 40 H 4.977147 8.498053 2.161358 9.968078 6.266657 41 H 5.762201 9.422134 2.143135 9.827710 5.533412 42 H 1.081279 6.921018 5.115379 8.175694 3.145668 43 H 7.592567 1.080552 9.807612 2.948251 8.455354 44 H 3.131122 8.473475 6.180161 8.484980 1.081269 45 H 9.019498 2.736430 11.338943 2.163181 9.450050 46 H 7.300027 4.031004 8.831037 2.144392 6.966460 47 H 10.741895 5.077025 13.186272 3.407542 10.790434 48 H 9.367734 5.896310 11.124338 3.407547 8.717521 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807105 6.131721 8.072743 7.510004 8.386004 33 H 5.703788 4.896807 6.796867 6.133137 6.987092 34 H 7.040937 6.451355 8.255400 7.757267 8.577398 35 H 6.207861 4.664908 7.145794 5.849104 6.997485 36 H 7.674466 6.347013 8.729959 7.584163 8.696148 37 H 6.505787 5.547779 7.602127 6.796696 7.734596 38 H 6.919725 5.225742 7.767012 6.298196 7.501565 39 H 8.792649 6.997613 9.675244 8.071277 9.359619 40 H 11.137676 10.219846 12.371571 11.549115 12.566154 41 H 11.208178 9.474970 12.139398 10.552948 11.846592 42 H 9.168305 8.474574 10.278962 9.663465 10.509698 43 H 2.925931 4.318183 4.261150 5.319274 5.301286 44 H 9.617352 8.113429 10.319519 8.928691 10.007993 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302473 3.269919 0.000000 34 H 9.937583 2.607889 1.781051 0.000000 35 H 8.238957 3.058901 4.231619 4.727255 0.000000 36 H 9.973962 2.502295 4.707784 4.531775 1.776983 37 H 9.043450 2.480500 4.849410 4.872996 1.774874 38 H 8.666297 4.031617 2.576001 3.457049 3.462728 39 H 10.507106 4.290943 4.522608 4.588531 3.514747 40 H 13.922597 4.492897 6.144047 4.650466 6.467547 41 H 12.990142 5.778973 6.599615 6.129387 5.550872 42 H 11.779387 4.885494 3.598451 2.547989 6.810843 43 H 6.636511 5.149125 4.649641 5.350332 5.912324 44 H 10.981438 6.956384 4.760067 5.184858 7.099872 45 H 4.581505 6.841120 5.911960 7.062799 6.674333 46 H 4.600254 5.557912 4.405676 5.942664 3.805802 47 H 2.671529 8.953388 7.688190 9.097332 8.165972 48 H 2.673887 8.037979 6.623014 8.282035 6.066591 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969672 4.804738 0.000000 39 H 3.118175 4.670089 2.432359 0.000000 40 H 4.977650 6.169032 6.054524 4.949560 0.000000 41 H 4.493127 6.262735 4.787557 2.503785 4.296846 42 H 6.390162 7.160941 4.508424 5.347951 4.604157 43 H 6.817050 5.601257 6.642733 8.325670 9.336495 44 H 7.238827 8.323604 3.674286 4.678566 7.084062 45 H 7.987606 6.718177 7.449225 9.299779 11.177802 46 H 5.511999 4.933256 4.312640 5.976716 9.459294 47 H 9.717393 8.516778 8.798553 10.733992 13.276848 48 H 7.828224 7.209836 6.383636 8.044737 11.889715 41 42 43 44 45 41 H 0.000000 42 H 6.216132 0.000000 43 H 10.467255 7.585144 0.000000 44 H 5.802071 4.162224 9.279740 0.000000 45 H 11.648127 9.216728 2.267007 10.098612 0.000000 46 H 8.453420 7.915305 4.784090 7.358494 4.293678 47 H 13.191758 11.096564 4.714173 11.250822 2.456485 48 H 10.495483 10.065899 6.340639 8.890868 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741852109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2882. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3267 566. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2882. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2730 1894. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000279 -0.000001169 -0.000000538 2 9 0.000000123 -0.000000917 -0.000000158 3 9 0.000000067 0.000000127 -0.000000278 4 8 -0.000000097 0.000000453 0.000000227 5 7 -0.000000054 -0.000000182 0.000000967 6 7 0.000000045 -0.000000216 -0.000000467 7 7 -0.000000585 -0.000000388 0.000000747 8 7 -0.000000861 -0.000001030 0.000001261 9 7 -0.000000099 0.000001115 0.000000263 10 6 -0.000000103 0.000000032 -0.000000059 11 6 0.000000136 -0.000000297 -0.000000634 12 6 -0.000000025 -0.000000483 0.000000391 13 6 0.000000096 -0.000000009 0.000000057 14 6 0.000000089 0.000000459 -0.000000824 15 6 -0.000000013 -0.000000009 -0.000000544 16 6 0.000000085 -0.000000314 -0.000000587 17 6 0.000000018 0.000000447 0.000000057 18 6 0.000000240 -0.000000255 -0.000000344 19 6 -0.000000052 -0.000000402 -0.000000400 20 6 0.000000055 0.000000531 -0.000000098 21 6 -0.000000012 -0.000000472 0.000001224 22 6 -0.000000046 -0.000000604 -0.000000506 23 6 -0.000000002 0.000000032 0.000000030 24 6 -0.000000013 0.000000004 -0.000000315 25 6 0.000000607 0.000000476 0.000001949 26 6 -0.000000039 -0.000000156 -0.000000274 27 6 0.000000009 0.000000473 0.000000044 28 6 0.000000103 0.000000132 -0.000000250 29 6 -0.000000069 0.000000853 0.000000030 30 6 -0.000000079 0.000000579 0.000000097 31 6 0.000000020 0.000000925 0.000000153 32 1 0.000000141 -0.000000543 -0.000000698 33 1 -0.000000061 -0.000000458 0.000000408 34 1 0.000000025 -0.000000774 0.000000223 35 1 0.000000078 0.000000608 -0.000000762 36 1 0.000000125 0.000000411 -0.000000963 37 1 0.000000213 0.000000183 -0.000001296 38 1 -0.000000097 0.000000450 0.000000484 39 1 -0.000000068 0.000000810 0.000000065 40 1 0.000000123 -0.000000710 -0.000000416 41 1 -0.000000036 0.000000881 -0.000000013 42 1 -0.000000050 -0.000001095 0.000000905 43 1 0.000000108 -0.000001055 -0.000000520 44 1 -0.000000332 0.000000281 0.000001766 45 1 0.000000098 -0.000000574 -0.000000388 46 1 -0.000000036 0.000000721 -0.000000048 47 1 0.000000016 -0.000000080 -0.000000177 48 1 -0.000000069 0.000001210 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001949 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000497 RMS 0.000000074 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= 1.05D-11 DEPred=-1.95D-11 R=-5.36D-01 Trust test=-5.36D-01 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.38144697D-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= 2.34390882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 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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 0.000038 0.000004 NO Predicted change in Energy=-2.599028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740243 -1.726691 2.571946 2 9 0 -3.562993 -1.071731 1.753725 3 9 0 -7.004173 -1.083846 -1.411533 4 8 0 -0.860873 0.258454 -1.269388 5 7 0 -2.103468 2.031836 0.710602 6 7 0 1.541901 -1.033024 0.241348 7 7 0 -1.798983 2.729513 -0.403061 8 7 0 -3.482941 3.731099 0.711423 9 7 0 8.620924 0.986160 -1.665619 10 6 0 -1.547674 -0.221115 -0.144926 11 6 0 -0.889163 -1.576750 0.259141 12 6 0 -1.407291 0.798728 1.007996 13 6 0 -3.027262 -0.455951 -0.471873 14 6 0 -0.801474 -2.524452 -0.938161 15 6 0 0.471846 -1.400744 0.874607 16 6 0 -3.961824 -0.867183 0.477986 17 6 0 -3.505974 -0.269872 -1.770084 18 6 0 2.641019 -0.979567 1.066900 19 6 0 -5.299322 -1.084678 0.194687 20 6 0 -4.839746 -0.476109 -2.105850 21 6 0 -3.110458 2.639859 1.357023 22 6 0 2.392184 -1.322846 2.372491 23 6 0 -5.716745 -0.880308 -1.111881 24 6 0 3.933583 -0.568409 0.501215 25 6 0 -2.655889 3.736683 -0.357966 26 6 0 5.117461 -0.612715 1.250849 27 6 0 3.990435 -0.117252 -0.824691 28 6 0 6.322816 -0.213602 0.698904 29 6 0 5.191555 0.283477 -1.386934 30 6 0 6.367434 0.238907 -0.627073 31 6 0 7.609997 0.650970 -1.200531 32 1 0 -1.538704 -2.019634 1.021264 33 1 0 -0.345910 1.022488 1.144187 34 1 0 -1.815386 0.405590 1.939311 35 1 0 -0.137764 -2.106964 -1.696569 36 1 0 -1.789390 -2.680568 -1.379110 37 1 0 -0.406945 -3.493532 -0.621792 38 1 0 -1.036874 1.216824 -1.329789 39 1 0 -2.794825 0.038121 -2.528388 40 1 0 -5.988627 -1.401970 0.967882 41 1 0 -5.200492 -0.328862 -3.117477 42 1 0 -3.527737 2.261405 2.279961 43 1 0 3.074642 -1.355106 3.209631 44 1 0 -2.674855 4.499374 -1.124182 45 1 0 5.104032 -0.969956 2.275520 46 1 0 3.073671 -0.085966 -1.403048 47 1 0 7.234568 -0.252419 1.285432 48 1 0 5.227043 0.633156 -2.413331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429029 0.000000 3 F 8.732545 4.675546 0.000000 4 O 4.610880 4.267325 6.289843 0.000000 5 N 5.067328 3.584752 6.182867 2.934159 0.000000 6 N 2.560374 5.324352 8.704596 3.118262 4.785632 7 N 5.929257 4.713058 6.530905 2.781493 1.348967 8 N 7.147328 4.915281 6.331644 4.781017 2.188708 9 N 9.349954 12.820869 15.763666 9.517932 11.034149 10 C 3.857812 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104544 6.358259 2.388550 3.834090 12 C 3.665458 2.949879 6.381481 2.403527 1.446949 13 C 5.007366 2.370545 4.134372 2.416536 2.905293 14 C 3.915886 4.121000 6.385367 2.803177 5.017307 15 C 1.749068 4.142587 7.824176 3.020892 4.294385 16 C 5.218511 1.352190 3.587912 3.733132 3.451363 17 C 6.245471 3.614341 3.609503 2.743426 3.663153 18 C 2.536987 6.242595 9.959079 4.387959 5.630777 19 C 6.522261 2.333582 2.342320 4.862854 4.493585 20 C 7.387963 4.108671 2.352906 4.131668 4.659335 21 C 5.947327 3.760062 6.057385 4.198781 1.342230 22 C 1.712244 5.992501 10.132497 5.132852 5.850355 23 C 7.481954 3.589845 1.337420 4.990098 4.985759 24 C 3.978312 7.617137 11.115701 5.177407 6.576557 25 C 7.068703 5.329440 6.576860 4.018813 2.086508 26 C 4.705983 8.707116 12.419512 6.546068 7.708913 27 C 4.969022 8.038255 11.052606 4.886112 6.641638 28 C 6.079708 9.978891 13.521092 7.463404 8.720344 29 C 6.287104 9.399066 12.272162 6.053621 7.789338 30 C 6.764804 10.295599 13.459753 7.256815 8.761287 31 C 8.190138 11.684650 14.718291 8.480238 9.995530 32 H 2.772008 2.352184 6.055209 3.300943 4.102423 33 H 3.282714 3.886762 7.436452 2.583463 2.072628 34 H 3.387932 2.295877 6.353747 3.350894 2.058493 35 H 4.374440 4.970758 6.948065 2.510094 5.175725 36 H 4.787459 3.943182 5.453856 3.084158 5.164522 37 H 3.825929 4.633448 7.067793 3.834427 5.931539 38 H 5.200573 4.596392 6.395970 0.976267 2.442348 39 H 6.451718 4.489805 4.497198 2.318145 3.865738 40 H 6.925038 2.571051 2.606560 5.835773 5.191500 41 H 8.343608 5.192482 2.594902 4.753175 5.460645 42 H 5.848574 3.374606 6.074820 4.870509 2.131696 43 H 2.448292 6.801336 11.091044 6.176849 6.673031 44 H 8.005507 6.333116 7.070921 4.614869 3.127565 45 H 4.438825 8.683315 12.657645 7.046663 7.962901 46 H 4.892590 7.415003 10.127131 3.951851 5.979580 47 H 6.782687 10.838722 14.515738 8.504367 9.630533 48 H 7.110080 9.876018 12.391705 6.205781 8.090220 6 7 8 9 10 6 N 0.000000 7 N 5.072815 0.000000 8 N 6.940236 2.254099 0.000000 9 N 7.604354 10.639915 12.636794 0.000000 10 C 3.217744 2.972540 4.483145 10.352314 0.000000 11 C 2.491190 4.450863 5.924990 10.035684 1.560337 12 C 3.555389 2.423311 3.604869 10.380194 1.545644 13 C 4.660360 3.414760 4.374840 11.797667 1.533370 14 C 3.017781 5.374523 7.003093 10.081427 2.547822 15 C 1.296631 4.883454 6.480955 8.863269 2.551359 16 C 5.511306 4.288397 4.629041 12.897887 2.575567 17 C 5.487195 3.711991 4.708097 12.192218 2.545281 18 C 1.375665 5.969228 7.734315 6.862216 4.425937 19 C 6.841577 5.211307 5.172810 14.195857 3.864704 20 C 6.822383 4.735160 5.241999 13.547017 3.840310 21 C 6.031521 2.196794 1.321494 12.226873 3.589334 22 C 2.312736 6.456871 7.925818 7.773998 4.803507 23 C 7.385289 5.374206 5.438694 14.469246 4.330206 24 C 2.450213 6.675052 8.575243 5.392867 5.530126 25 C 6.382063 1.323146 1.351902 11.680833 4.115543 26 C 3.739035 7.857679 9.650214 4.830780 6.820965 27 C 2.823189 6.465230 8.545221 4.833850 5.580638 28 C 4.872162 8.708609 10.569470 3.508803 7.915600 29 C 4.207666 7.471193 9.567449 3.511695 6.871274 30 C 5.065346 8.540707 10.536454 2.591367 7.943112 31 C 6.460390 9.668775 11.670306 1.162167 9.259469 32 H 3.327431 4.964962 6.078404 10.930333 2.143537 33 H 2.933271 2.723845 4.167112 9.396832 2.156988 34 H 4.027910 3.299636 3.917584 11.056633 2.192823 35 H 2.780314 5.274876 7.146441 9.288863 2.819906 36 H 4.054354 5.497430 6.953267 11.040906 2.762344 37 H 3.255321 6.380588 7.964579 10.132109 3.498197 38 H 3.765683 1.930767 4.058494 9.666388 1.931964 39 H 5.256042 3.571036 4.960642 11.487492 2.702495 40 H 7.574485 6.041668 5.717747 15.035873 4.728089 41 H 7.565541 5.319020 5.838985 13.959538 4.710706 42 H 6.380472 3.225883 2.149958 12.836815 3.995451 43 H 3.356148 7.313541 8.666742 7.746666 5.822782 44 H 7.088944 2.102278 2.147719 11.841893 4.951010 45 H 4.102513 8.277228 9.913750 5.632717 7.117901 46 H 2.438704 5.715738 7.875921 5.656007 4.791447 47 H 5.840026 9.661675 11.448270 3.487802 8.898015 48 H 4.837742 7.602693 9.758338 3.493153 7.195292 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074127 0.000000 15 C 1.504035 2.895967 3.866445 2.483986 0.000000 16 C 3.161112 3.095450 1.394543 3.839248 4.483238 17 C 3.559970 3.641992 1.396117 3.617948 4.908800 18 C 3.670325 4.422060 5.896729 4.272903 2.218035 19 C 4.437994 4.399613 2.449868 4.856638 5.819670 20 C 4.734099 4.806557 2.440365 4.676200 6.160444 21 C 4.890736 2.532265 3.596641 6.104866 5.421449 22 C 3.911260 4.560585 6.181611 4.754337 2.436683 23 C 5.066584 5.087674 2.796963 5.185873 6.520402 24 C 4.932974 5.536319 7.029432 5.321529 3.579920 25 C 5.633358 3.472237 4.210591 6.555707 6.139636 26 C 6.163796 6.680085 8.326396 6.593959 4.726975 27 C 5.207235 5.773491 7.034719 5.363756 4.112838 28 C 7.352837 7.802237 9.426209 7.666519 5.972774 29 C 6.568496 7.038887 8.302593 6.633419 5.497893 30 C 7.532608 7.964496 9.421636 7.689354 6.300909 31 C 8.906688 9.284982 10.719492 8.994719 7.711610 32 H 1.094934 2.821455 2.624951 2.153531 2.108754 33 H 2.799012 1.093227 3.462237 4.138175 2.571664 34 H 2.758719 1.090160 2.832792 4.230013 3.102880 35 H 2.161141 4.167663 3.546114 1.090867 2.735199 36 H 2.170873 4.236717 2.702652 1.093063 3.439531 37 H 2.163939 4.698978 4.014404 1.093096 2.718685 38 H 3.217231 2.403591 2.737853 3.769075 3.739955 39 H 3.742950 3.874246 2.127766 3.615114 4.931718 40 H 5.151446 5.082649 3.426008 5.639107 6.461146 41 H 5.616612 5.716586 3.426120 5.377861 7.018624 42 H 5.077127 2.872910 3.899627 6.379125 5.602054 43 H 4.946339 5.438191 7.182979 5.796190 3.496994 44 H 6.482404 4.455074 5.010483 7.271746 6.979131 45 H 6.352352 6.865289 8.598275 6.900667 4.858528 46 H 4.548556 5.164769 6.182666 4.602073 3.699439 47 H 8.294705 8.709971 10.413199 8.642017 6.871815 48 H 7.030915 7.466410 8.549208 6.963449 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630007 6.807178 0.000000 19 C 1.384363 2.782145 7.988793 0.000000 20 C 2.756790 1.390762 8.141354 2.423641 0.000000 21 C 3.714415 4.289729 6.801758 4.473738 4.969023 22 C 6.646066 7.284089 1.372708 7.997426 8.548292 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901093 7.784275 1.469617 9.252407 9.152956 25 C 4.857970 4.332344 7.233982 5.526182 5.056871 26 C 9.115673 9.143698 2.510216 10.480821 10.508666 27 C 8.093070 7.557328 2.478433 9.395458 8.929851 28 C 10.307755 10.134307 3.778591 11.665638 11.512530 29 C 9.412029 8.723532 3.757900 10.697283 10.085673 30 C 10.446921 9.952362 4.270877 11.770317 11.326911 31 C 11.791067 11.168579 5.700056 13.099985 12.533395 32 H 2.737665 3.837114 4.307425 3.962275 4.801894 33 H 4.133947 4.488783 3.596657 5.466076 5.744832 34 H 2.891820 4.132064 4.747558 4.171621 5.127131 35 H 4.570469 3.837337 4.077919 5.591387 4.993579 36 H 3.384766 2.985126 5.338997 4.164532 3.833074 37 H 4.554601 4.616767 4.296718 5.514034 5.563900 38 H 4.020755 2.915575 4.908681 5.078326 4.234398 39 H 3.349589 1.084259 6.596225 3.866306 2.150505 40 H 2.152655 3.865446 8.640545 1.083350 3.409542 41 H 3.840760 2.165719 8.911887 3.398744 1.084071 42 H 3.636428 4.776055 7.073115 4.322401 5.333918 43 H 7.563849 8.323449 2.218187 8.904285 9.574158 44 H 5.746579 4.884020 7.942175 6.309428 5.514151 45 H 9.242914 9.538828 2.743591 10.610033 10.877454 46 H 7.324396 6.592440 2.662020 8.582377 7.954138 47 H 11.242291 11.166724 4.655877 12.608758 12.543519 48 H 9.749154 8.803114 4.626057 10.979848 10.132386 21 22 23 24 25 21 C 0.000000 22 C 6.856623 0.000000 23 C 5.027902 8.836934 0.000000 24 C 7.787420 2.539048 9.789187 0.000000 25 C 2.085868 7.650966 5.590513 7.917902 0.000000 26 C 8.848117 3.031420 11.092075 1.401956 9.051549 27 C 7.923650 3.772246 9.741359 1.401714 7.697030 28 C 9.877349 4.413750 12.193214 2.423510 9.866047 29 C 9.055676 4.954799 10.973653 2.423491 8.635149 30 C 9.976555 5.219106 12.145578 2.801503 9.681282 31 C 11.199327 6.624803 13.414720 4.230702 10.752673 32 H 4.928897 4.214642 4.827463 5.685282 6.023751 33 H 3.209971 3.808738 6.128323 4.610687 3.867729 34 H 2.647307 4.569330 5.117021 6.005617 4.132810 35 H 6.379159 4.855175 5.742088 4.875784 6.502387 36 H 6.126875 5.779574 4.328564 6.383514 6.555507 37 H 6.988790 4.638182 5.938274 5.353286 7.576501 38 H 3.680182 5.649358 5.132897 5.589730 3.148864 39 H 4.686693 7.264703 3.374555 7.403907 4.290617 40 H 4.977115 8.498069 2.161357 9.968092 6.266640 41 H 5.762179 9.422127 2.143135 9.827698 5.533404 42 H 1.081279 6.921046 5.115340 8.175762 3.145668 43 H 7.592587 1.080552 9.807618 2.948252 8.455357 44 H 3.131122 8.473479 6.180148 8.485034 1.081269 45 H 9.019549 2.736431 11.338948 2.163181 9.450084 46 H 7.300108 4.031004 8.831034 2.144392 6.966542 47 H 10.741972 5.077026 13.186275 3.407542 10.790498 48 H 9.367836 5.896310 11.124335 3.407547 8.717627 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717378 3.719227 2.451973 2.453296 1.429200 32 H 6.807104 6.131719 8.072742 7.510001 8.386002 33 H 5.703832 4.896874 6.796919 6.133207 6.987156 34 H 7.040972 6.451405 8.255443 7.757321 8.577450 35 H 6.207853 4.664885 7.145782 5.849078 6.997466 36 H 7.674457 6.346995 8.729945 7.584142 8.696129 37 H 6.505763 5.547737 7.602096 6.796649 7.734555 38 H 6.919736 5.225774 7.767030 6.298232 7.501594 39 H 8.792638 6.997605 9.675234 8.071268 9.359610 40 H 11.137692 10.219858 12.371588 11.549128 12.566169 41 H 11.208167 9.474955 12.139385 10.552932 11.846577 42 H 9.168374 8.474655 10.279046 9.663559 10.509793 43 H 2.925932 4.318184 4.261152 5.319275 5.301287 44 H 9.617402 8.113508 10.319586 8.928786 10.008081 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302541 3.269920 0.000000 34 H 9.937638 2.607887 1.781051 0.000000 35 H 8.238935 3.058901 4.231630 4.727258 0.000000 36 H 9.973941 2.502293 4.707790 4.531773 1.776983 37 H 9.043406 2.480501 4.849417 4.872998 1.774873 38 H 8.666330 4.031618 2.575996 3.457050 3.462729 39 H 10.507098 4.290947 4.522606 4.588537 3.514724 40 H 13.922613 4.492903 6.144049 4.650472 6.467528 41 H 12.990126 5.778977 6.599613 6.129394 5.550841 42 H 11.779492 4.885475 3.598460 2.547987 6.810826 43 H 6.636513 5.149127 4.649644 5.350340 5.912329 44 H 10.981540 6.956382 4.760065 5.184858 7.099870 45 H 4.581505 6.841120 5.911990 7.062826 6.674332 46 H 4.600254 5.557910 4.405748 5.942716 3.805772 47 H 2.671529 8.953386 7.688237 9.097373 8.165962 48 H 2.673887 8.037976 6.623090 8.282094 6.066560 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969682 4.804740 0.000000 39 H 3.118174 4.670080 2.432359 0.000000 40 H 4.977628 6.169025 6.054522 4.949560 0.000000 41 H 4.493112 6.262721 4.787555 2.503785 4.296846 42 H 6.390129 7.160923 4.508419 5.347931 4.604112 43 H 6.817052 5.601260 6.642720 8.325658 9.336513 44 H 7.238826 8.323602 3.674288 4.678564 7.084044 45 H 7.987602 6.718164 7.449228 9.299769 11.177819 46 H 5.511977 4.933209 4.312680 5.976708 9.459304 47 H 9.717381 8.516750 8.798569 10.733981 13.276867 48 H 7.828199 7.209784 6.383681 8.044729 11.889726 41 42 43 44 45 41 H 0.000000 42 H 6.216103 0.000000 43 H 10.467249 7.585173 0.000000 44 H 5.802063 4.162224 9.279741 0.000000 45 H 11.648117 9.216786 2.267008 10.098645 0.000000 46 H 8.453404 7.915383 4.784090 7.358577 4.293678 47 H 13.191746 11.096648 4.714174 11.250886 2.456485 48 H 10.495464 10.066000 6.340640 8.890980 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757733 0.0628112 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1734950553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3495 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 818 240. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 -0.000000045 -0.000000631 -0.000000727 2 9 0.000000050 -0.000000838 -0.000000477 3 9 0.000000002 0.000000123 -0.000000238 4 8 0.000000020 0.000000409 0.000000062 5 7 -0.000000230 -0.000000667 0.000000713 6 7 0.000000089 0.000000258 -0.000000289 7 7 0.000000410 0.000000630 0.000001594 8 7 0.000000626 0.000000226 0.000001902 9 7 -0.000000076 0.000001157 0.000000285 10 6 0.000000133 -0.000000119 0.000000029 11 6 0.000000040 0.000000011 -0.000000452 12 6 -0.000000042 -0.000000467 0.000000333 13 6 -0.000000082 0.000000010 -0.000000256 14 6 0.000000172 0.000000136 -0.000001021 15 6 0.000000209 -0.000000692 -0.000000451 16 6 0.000000007 -0.000000536 0.000000171 17 6 -0.000000060 0.000000489 -0.000000074 18 6 -0.000000140 -0.000000242 -0.000000436 19 6 0.000000187 -0.000000372 -0.000000164 20 6 -0.000000095 0.000000497 -0.000000018 21 6 -0.000000316 -0.000001007 0.000000918 22 6 0.000000293 -0.000000987 -0.000000501 23 6 0.000000063 0.000000148 -0.000000480 24 6 0.000000091 0.000000081 -0.000000162 25 6 -0.000001318 -0.000000699 0.000000880 26 6 0.000000144 -0.000000214 -0.000000282 27 6 -0.000000043 0.000000622 -0.000000186 28 6 -0.000000072 0.000000068 -0.000000025 29 6 -0.000000015 0.000000798 0.000000096 30 6 0.000000024 0.000000642 -0.000000056 31 6 -0.000000157 0.000000865 0.000000177 32 1 0.000000111 -0.000000416 -0.000000712 33 1 -0.000000032 -0.000000467 0.000000466 34 1 -0.000000020 -0.000000938 0.000000218 35 1 0.000000100 0.000000663 -0.000000760 36 1 0.000000134 0.000000424 -0.000000944 37 1 0.000000162 0.000000238 -0.000001274 38 1 -0.000000091 0.000000430 0.000000558 39 1 -0.000000029 0.000000782 0.000000140 40 1 0.000000055 -0.000000738 -0.000000383 41 1 -0.000000037 0.000000880 0.000000012 42 1 -0.000000158 -0.000001063 0.000001008 43 1 0.000000147 -0.000001042 -0.000000536 44 1 -0.000000230 0.000000260 0.000001831 45 1 0.000000074 -0.000000576 -0.000000446 46 1 -0.000000009 0.000000696 -0.000000038 47 1 0.000000046 -0.000000061 -0.000000176 48 1 -0.000000094 0.000001231 0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001902 RMS 0.000000545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000660 RMS 0.000000092 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -4.82D-11 DEPred=-2.60D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 9.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-2.22369067D-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= 2.34390896D-03 Quartic linear search produced a step of -0.16053. Iteration 1 RMS(Cart)= 0.00002371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 -0.00000 0.00000 0.00000 3.30526 R2 3.23567 0.00000 0.00000 -0.00000 0.00000 3.23567 R3 2.55527 -0.00000 -0.00000 0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 -0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 -0.00000 0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 -0.00000 0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 -0.00000 0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 -0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 -0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 -0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 -0.00000 0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 -0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 0.00000 0.00000 -0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 -0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 -0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 0.00000 2.64886 R42 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 -0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 -0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 -0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 -0.00000 -0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 -0.00000 0.00000 0.00000 2.70080 A1 1.56185 0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 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2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A59 2.25213 0.00000 -0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 -0.00000 -0.00000 0.00000 0.00000 2.06965 A61 2.08619 0.00000 0.00000 -0.00000 -0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 -0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 -0.00000 0.00000 0.00000 2.08268 A65 2.07340 0.00000 0.00000 -0.00000 0.00000 2.07340 A66 2.00426 -0.00000 -0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 -0.00000 -0.00000 0.00000 0.00000 2.12249 A68 2.15643 0.00000 0.00000 -0.00000 -0.00000 2.15643 A69 2.10937 0.00000 -0.00000 0.00000 0.00000 2.10937 A70 2.09996 -0.00000 -0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 -0.00000 0.00000 2.07382 A72 2.10847 -0.00000 -0.00000 0.00000 -0.00000 2.10847 A73 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 0.00000 0.00000 -0.00000 -0.00000 2.10384 A75 2.09194 -0.00000 -0.00000 0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 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-0.00000 -0.00000 3.13837 D101 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D102 0.01473 0.00000 0.00000 0.00000 0.00000 0.01473 D103 0.00511 0.00000 0.00000 -0.00000 0.00000 0.00511 D104 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 -0.00000 -0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 -0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 -0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 -0.00000 -0.00000 0.00000 0.00000 3.13932 D109 -0.00249 -0.00000 -0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 -0.00000 -0.00000 0.00000 0.00000 -3.14001 D111 3.13049 0.00000 -0.00000 -0.00000 -0.00000 3.13049 D112 -0.00704 0.00000 -0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 -0.00000 -0.00000 0.00000 0.00000 0.00079 D114 -3.13964 0.00000 -0.00000 0.00000 0.00000 -3.13964 D115 3.14037 -0.00000 -0.00000 -0.00000 -0.00000 3.14036 D116 -0.00007 0.00000 0.00000 -0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 0.00000 -0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 -0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D124 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-6.544627D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740242 -1.726637 2.571958 2 9 0 -3.563002 -1.071732 1.753720 3 9 0 -7.004162 -1.083858 -1.411560 4 8 0 -0.860868 0.258474 -1.269371 5 7 0 -2.103487 2.031837 0.710622 6 7 0 1.541907 -1.033023 0.241347 7 7 0 -1.798998 2.729527 -0.403032 8 7 0 -3.482985 3.731080 0.711438 9 7 0 8.620941 0.986110 -1.665639 10 6 0 -1.547675 -0.221105 -0.144916 11 6 0 -0.889158 -1.576739 0.259145 12 6 0 -1.407301 0.798733 1.008011 13 6 0 -3.027260 -0.455946 -0.471874 14 6 0 -0.801465 -2.524436 -0.938159 15 6 0 0.471850 -1.400727 0.874611 16 6 0 -3.961826 -0.867184 0.477978 17 6 0 -3.505964 -0.269868 -1.770088 18 6 0 2.641024 -0.979554 1.066900 19 6 0 -5.299321 -1.084684 0.194671 20 6 0 -4.839732 -0.476111 -2.105862 21 6 0 -3.110496 2.639840 1.357033 22 6 0 2.392185 -1.322808 2.372497 23 6 0 -5.716736 -0.880315 -1.111900 24 6 0 3.933591 -0.568411 0.501210 25 6 0 -2.655926 3.736679 -0.357946 26 6 0 5.117469 -0.612719 1.250844 27 6 0 3.990445 -0.117266 -0.824700 28 6 0 6.322826 -0.213619 0.698895 29 6 0 5.191567 0.283451 -1.386947 30 6 0 6.367446 0.238879 -0.627086 31 6 0 7.610012 0.650929 -1.200548 32 1 0 -1.538697 -2.019628 1.021268 33 1 0 -0.345922 1.022501 1.144203 34 1 0 -1.815392 0.405587 1.939325 35 1 0 -0.137765 -2.106939 -1.696571 36 1 0 -1.789382 -2.680564 -1.379102 37 1 0 -0.406922 -3.493513 -0.621796 38 1 0 -1.036877 1.216843 -1.329770 39 1 0 -2.794811 0.038129 -2.528387 40 1 0 -5.988629 -1.401980 0.967862 41 1 0 -5.200473 -0.328864 -3.117492 42 1 0 -3.527779 2.261373 2.279964 43 1 0 3.074642 -1.355053 3.209639 44 1 0 -2.674894 4.499375 -1.124157 45 1 0 5.104038 -0.969952 2.275518 46 1 0 3.073681 -0.085978 -1.403056 47 1 0 7.234578 -0.252438 1.285423 48 1 0 5.227057 0.633122 -2.413347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429032 0.000000 3 F 8.732547 4.675546 0.000000 4 O 4.610860 4.267324 6.289844 0.000000 5 N 5.067296 3.584742 6.182866 2.934160 0.000000 6 N 2.560374 5.324366 8.704596 3.118263 4.785654 7 N 5.929224 4.713051 6.530908 2.781498 1.348967 8 N 7.147297 4.915257 6.331622 4.781014 2.188708 9 N 9.349954 12.820888 15.763666 9.517940 11.034197 10 C 3.857796 2.896538 5.667626 1.402176 2.473180 11 C 2.833111 3.104549 6.358259 2.388550 3.834090 12 C 3.665428 2.949875 6.381483 2.403526 1.446949 13 C 5.007358 2.370545 4.134373 2.416537 2.905291 14 C 3.915900 4.121001 6.385360 2.803180 5.017307 15 C 1.749068 4.142596 7.824176 3.020885 4.294385 16 C 5.218510 1.352190 3.587912 3.733132 3.451357 17 C 6.245463 3.614341 3.609503 2.743428 3.663156 18 C 2.536987 6.242608 9.959080 4.387953 5.630790 19 C 6.522263 2.333582 2.342320 4.862855 4.493580 20 C 7.387958 4.108671 2.352906 4.131670 4.659337 21 C 5.947297 3.760038 6.057365 4.198777 1.342230 22 C 1.712244 5.992510 10.132499 5.132837 5.850345 23 C 7.481954 3.589845 1.337420 4.990099 4.985758 24 C 3.978311 7.617153 11.115701 5.177406 6.576584 25 C 7.068671 5.329421 6.576840 4.018811 2.086508 26 C 4.705983 8.707132 12.419513 6.546065 7.708938 27 C 4.969022 8.038272 11.052605 4.886118 6.641676 28 C 6.079707 9.978908 13.521093 7.463404 8.720376 29 C 6.287104 9.399084 12.272162 6.053629 7.789382 30 C 6.764803 10.295617 13.459753 7.256820 8.761328 31 C 8.190138 11.684669 14.718291 8.480245 9.995576 32 H 2.772011 2.352192 6.055215 3.300943 4.102421 33 H 3.282681 3.886762 7.436453 2.583456 2.072627 34 H 3.387900 2.295879 6.353756 3.350894 2.058493 35 H 4.374456 4.970755 6.948045 2.510091 5.175723 36 H 4.787468 3.943177 5.453848 3.084173 5.164526 37 H 3.825951 4.633458 7.067796 3.834426 5.931539 38 H 5.200548 4.596389 6.395968 0.976267 2.442350 39 H 6.451707 4.489805 4.497198 2.318148 3.865744 40 H 6.925044 2.571051 2.606561 5.835774 5.191493 41 H 8.343602 5.192482 2.594902 4.753176 5.460649 42 H 5.848545 3.374576 6.074798 4.870504 2.131697 43 H 2.448292 6.801345 11.091047 6.176831 6.673015 44 H 8.005475 6.333098 7.070902 4.614869 3.127565 45 H 4.438825 8.683330 12.657647 7.046657 7.962917 46 H 4.892590 7.415019 10.127130 3.951860 5.979619 47 H 6.782687 10.838740 14.515739 8.504366 9.630564 48 H 7.110080 9.876037 12.391703 6.205793 8.090269 6 7 8 9 10 6 N 0.000000 7 N 5.072835 0.000000 8 N 6.940260 2.254099 0.000000 9 N 7.604354 10.639962 12.636865 0.000000 10 C 3.217752 2.972543 4.483139 10.352328 0.000000 11 C 2.491189 4.450866 5.924985 10.035685 1.560337 12 C 3.555409 2.423311 3.604869 10.380228 1.545644 13 C 4.660364 3.414762 4.374826 11.797676 1.533370 14 C 3.017772 5.374529 7.003085 10.081413 2.547822 15 C 1.296631 4.883454 6.480956 8.863269 2.551357 16 C 5.511314 4.288394 4.629019 12.897899 2.575566 17 C 5.487193 3.711999 4.708087 12.192219 2.545282 18 C 1.375665 5.969236 7.734334 6.862216 4.425940 19 C 6.841583 5.211306 5.172785 14.195866 3.864704 20 C 6.822380 4.735167 5.241984 13.547015 3.840310 21 C 6.031545 2.196793 1.321494 12.226936 3.589327 22 C 2.312736 6.456857 7.925814 7.773997 4.803501 23 C 7.385290 5.374208 5.438673 14.469248 4.330206 24 C 2.450213 6.675075 8.575280 5.392867 5.530133 25 C 6.382086 1.323146 1.351902 11.680900 4.115538 26 C 3.739034 7.857699 9.650252 4.830780 6.820971 27 C 2.823190 6.465267 8.545270 4.833850 5.580650 28 C 4.872161 8.708638 10.569519 3.508803 7.915608 29 C 4.207667 7.471237 9.567509 3.511695 6.871288 30 C 5.065347 8.540746 10.536513 2.591367 7.943124 31 C 6.460390 9.668819 11.670372 1.162167 9.259483 32 H 3.327429 4.964963 6.078396 10.930332 2.143537 33 H 2.933296 2.723840 4.167115 9.396870 2.156987 34 H 4.027926 3.299636 3.917585 11.056664 2.192824 35 H 2.780310 5.274878 7.146431 9.288855 2.819902 36 H 4.054348 5.497443 6.953260 11.040898 2.762350 37 H 3.255298 6.380592 7.964572 10.132075 3.498197 38 H 3.765692 1.930773 4.058493 9.666410 1.931964 39 H 5.256037 3.571049 4.960638 11.487488 2.702496 40 H 7.574492 6.041664 5.717719 15.035885 4.728088 41 H 7.565536 5.319029 5.838974 13.959531 4.710706 42 H 6.380496 3.225883 2.149958 12.836879 3.995442 43 H 3.356148 7.313519 8.666731 7.746664 5.822774 44 H 7.088966 2.102279 2.147719 11.841963 4.951006 45 H 4.102512 8.277239 9.913779 5.632717 7.117904 46 H 2.438706 5.715778 7.875969 5.656006 4.791462 47 H 5.840026 9.661702 11.448320 3.487802 8.898023 48 H 4.837744 7.602745 9.758404 3.493153 7.195308 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527557 0.000000 14 C 1.529496 3.898470 3.074124 0.000000 15 C 1.504035 2.895967 3.866445 2.483987 0.000000 16 C 3.161114 3.095450 1.394543 3.839246 4.483243 17 C 3.559968 3.641995 1.396117 3.617941 4.908796 18 C 3.670325 4.422071 5.896731 4.272898 2.218035 19 C 4.437996 4.399613 2.449868 4.856634 5.819674 20 C 4.734098 4.806560 2.440365 4.676192 6.160442 21 C 4.890729 2.532265 3.596626 6.104857 5.421449 22 C 3.911260 4.560576 6.181609 4.754342 2.436683 23 C 5.066584 5.087676 2.796963 5.185866 6.520402 24 C 4.932974 5.536340 7.029437 5.321520 3.579920 25 C 5.633354 3.472237 4.210578 6.555703 6.139635 26 C 6.163795 6.680104 8.326400 6.593950 4.726974 27 C 5.207236 5.773521 7.034726 5.363744 4.112839 28 C 7.352836 7.802261 9.426215 7.666509 5.972774 29 C 6.568497 7.038920 8.302601 6.633406 5.497893 30 C 7.532608 7.964526 9.421644 7.689341 6.300909 31 C 8.906688 9.285015 10.719500 8.994706 7.711610 32 H 1.094934 2.821453 2.624956 2.153531 2.108754 33 H 2.799014 1.093227 3.462236 4.138178 2.571666 34 H 2.758719 1.090160 2.832798 4.230012 3.102880 35 H 2.161141 4.167663 3.546102 1.090867 2.735204 36 H 2.170873 4.236720 2.702652 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718681 38 H 3.217230 2.403591 2.737851 3.769078 3.739950 39 H 3.742947 3.874250 2.127766 3.615107 4.931711 40 H 5.151449 5.082648 3.426008 5.639104 6.461152 41 H 5.616610 5.716590 3.426120 5.377852 7.018619 42 H 5.077119 2.872910 3.899610 6.379113 5.602056 43 H 4.946339 5.438178 7.182976 5.796196 3.496994 44 H 6.482402 4.455074 5.010473 7.271743 6.979131 45 H 6.352350 6.865301 8.598277 6.900660 4.858526 46 H 4.548558 5.164800 6.182674 4.602061 3.699440 47 H 8.294704 8.709994 10.413204 8.642007 6.871814 48 H 7.030916 7.466446 8.549218 6.963435 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630014 6.807174 0.000000 19 C 1.384363 2.782145 7.988799 0.000000 20 C 2.756790 1.390762 8.141351 2.423641 0.000000 21 C 3.714393 4.289718 6.801777 4.473714 4.969009 22 C 6.646071 7.284083 1.372708 7.997431 8.548288 23 C 2.368036 2.386079 8.637660 1.386769 1.385813 24 C 7.901102 7.784273 1.469616 9.252414 9.152953 25 C 4.857951 4.332335 7.233998 5.526161 5.056858 26 C 9.115683 9.143696 2.510215 10.480828 10.508663 27 C 8.093081 7.557327 2.478433 9.395465 8.929848 28 C 10.307765 10.134306 3.778591 11.665646 11.512527 29 C 9.412041 8.723532 3.757901 10.697291 10.085670 30 C 10.446933 9.952362 4.270877 11.770325 11.326908 31 C 11.791079 11.168579 5.700055 13.099994 12.533393 32 H 2.737672 3.837117 4.307424 3.962282 4.801898 33 H 4.133947 4.488783 3.596672 5.466077 5.744831 34 H 2.891826 4.132072 4.747567 4.171629 5.127140 35 H 4.570459 3.837317 4.077921 5.591374 4.993558 36 H 3.384761 2.985126 5.338995 4.164525 3.833071 37 H 4.554607 4.616765 4.296703 5.514040 5.563899 38 H 4.020752 2.915575 4.908681 5.078324 4.234397 39 H 3.349589 1.084259 6.596217 3.866306 2.150505 40 H 2.152655 3.865446 8.640554 1.083350 3.409542 41 H 3.840760 2.165719 8.911880 3.398744 1.084071 42 H 3.636402 4.776043 7.073137 4.322373 5.333902 43 H 7.563853 8.323442 2.218187 8.904290 9.574153 44 H 5.746562 4.884012 7.942190 6.309408 5.514139 45 H 9.242922 9.538825 2.743590 10.610041 10.877451 46 H 7.324407 6.592440 2.662021 8.582383 7.954134 47 H 11.242301 11.166723 4.655876 12.608766 12.543517 48 H 9.749166 8.803114 4.626057 10.979856 10.132383 21 22 23 24 25 21 C 0.000000 22 C 6.856621 0.000000 23 C 5.027883 8.836935 0.000000 24 C 7.787456 2.539047 9.789189 0.000000 25 C 2.085868 7.650958 5.590495 7.917935 0.000000 26 C 8.848154 3.031419 11.092076 1.401956 9.051583 27 C 7.923696 3.772245 9.741360 1.401714 7.697077 28 C 9.877396 4.413749 12.193216 2.423510 9.866092 29 C 9.055730 4.954798 10.973654 2.423491 8.635206 30 C 9.976609 5.219105 12.145580 2.801503 9.681338 31 C 11.199387 6.624802 13.414722 4.230702 10.752735 32 H 4.928887 4.214643 4.827468 5.685281 6.023745 33 H 3.209977 3.808729 6.128323 4.610713 3.867730 34 H 2.647308 4.569322 5.117030 6.005635 4.132810 35 H 6.379149 4.855186 5.742070 4.875782 6.502378 36 H 6.126865 5.779577 4.328557 6.383509 6.555506 37 H 6.988783 4.638185 5.938276 5.353262 7.576497 38 H 3.680181 5.649343 5.132896 5.589738 3.148863 39 H 4.686688 7.264692 3.374555 7.403901 4.290614 40 H 4.977089 8.498078 2.161358 9.968102 6.266617 41 H 5.762168 9.422121 2.143135 9.827691 5.533394 42 H 1.081279 6.921047 5.115318 8.175799 3.145668 43 H 7.592579 1.080552 9.807619 2.948251 8.455343 44 H 3.131122 8.473470 6.180130 8.485066 1.081269 45 H 9.019578 2.736431 11.338950 2.163181 9.450109 46 H 7.300152 4.031003 8.831035 2.144392 6.966589 47 H 10.742018 5.077026 13.186278 3.407542 10.790542 48 H 9.367896 5.896309 11.124336 3.407547 8.717692 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717378 3.719227 2.451973 2.453296 1.429200 32 H 6.807102 6.131719 8.072740 7.510001 8.386001 33 H 5.703855 4.896910 6.796948 6.133246 6.987192 34 H 7.040989 6.451430 8.255464 7.757350 8.577477 35 H 6.207852 4.664877 7.145779 5.849069 6.997459 36 H 7.674450 6.346988 8.729938 7.584135 8.696121 37 H 6.505740 5.547707 7.602068 6.796616 7.734523 38 H 6.919743 5.225792 7.767041 6.298254 7.501612 39 H 8.792631 6.997599 9.675228 8.071264 9.359605 40 H 11.137703 10.219867 12.371600 11.549138 12.566180 41 H 11.208160 9.474948 12.139378 10.552924 11.846569 42 H 9.168414 8.474701 10.279095 9.663613 10.509848 43 H 2.925932 4.318183 4.261151 5.319273 5.301286 44 H 9.617435 8.113555 10.319631 8.928845 10.008138 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302578 3.269919 0.000000 34 H 9.937667 2.607884 1.781051 0.000000 35 H 8.238927 3.058902 4.231633 4.727257 0.000000 36 H 9.973933 2.502290 4.707795 4.531773 1.776984 37 H 9.043372 2.480505 4.849417 4.872998 1.774873 38 H 8.666351 4.031618 2.575991 3.457052 3.462726 39 H 10.507094 4.290948 4.522606 4.588544 3.514702 40 H 13.922624 4.492910 6.144049 4.650478 6.467517 41 H 12.990119 5.778981 6.599613 6.129403 5.550818 42 H 11.779553 4.885462 3.598468 2.547988 6.810814 43 H 6.636512 5.149128 4.649629 5.350326 5.912342 44 H 10.981605 6.956377 4.760065 5.184858 7.099863 45 H 4.581505 6.841118 5.912006 7.062836 6.674334 46 H 4.600254 5.557911 4.405785 5.942742 3.805761 47 H 2.671529 8.953384 7.688263 9.097392 8.165960 48 H 2.673887 8.037977 6.623131 8.282126 6.066549 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969695 4.804739 0.000000 39 H 3.118178 4.670075 2.432361 0.000000 40 H 4.977619 6.169033 6.054519 4.949560 0.000000 41 H 4.493109 6.262717 4.787556 2.503784 4.296846 42 H 6.390112 7.160913 4.508417 5.347925 4.604080 43 H 6.817056 5.601267 6.642701 8.325646 9.336522 44 H 7.238829 8.323599 3.674288 4.678563 7.084022 45 H 7.987596 6.718145 7.449229 9.299761 11.177830 46 H 5.511972 4.933179 4.312702 5.976703 9.459312 47 H 9.717373 8.516723 8.798578 10.733975 13.276878 48 H 7.828192 7.209749 6.383708 8.044726 11.889736 41 42 43 44 45 41 H 0.000000 42 H 6.216090 0.000000 43 H 10.467243 7.585170 0.000000 44 H 5.802053 4.162224 9.279724 0.000000 45 H 11.648111 9.216819 2.267010 10.098668 0.000000 46 H 8.453396 7.915427 4.784089 7.358625 4.293678 47 H 13.191739 11.096697 4.714174 11.250930 2.456484 48 H 10.495456 10.066058 6.340638 8.891048 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757744 0.0628109 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1736115697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3648 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3153 597. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000133 -0.000001223 -0.000000836 2 9 0.000000076 -0.000000843 -0.000000414 3 9 0.000000080 0.000000133 -0.000000206 4 8 -0.000000193 0.000000364 -0.000000046 5 7 -0.000000535 -0.000000453 0.000000967 6 7 0.000000265 0.000000226 -0.000000469 7 7 -0.000000347 -0.000000450 0.000000401 8 7 -0.000000668 -0.000001025 0.000001162 9 7 -0.000000035 0.000001138 0.000000259 10 6 0.000000127 -0.000000058 -0.000000031 11 6 -0.000000006 -0.000000005 -0.000000481 12 6 0.000000095 -0.000000192 0.000000310 13 6 -0.000000059 -0.000000030 -0.000000261 14 6 0.000000219 0.000000088 -0.000000958 15 6 0.000000050 -0.000000448 -0.000000234 16 6 -0.000000151 -0.000000542 -0.000000080 17 6 0.000000077 0.000000511 0.000000124 18 6 -0.000000137 -0.000000452 -0.000000503 19 6 0.000000335 -0.000000334 -0.000000150 20 6 -0.000000141 0.000000479 0.000000015 21 6 0.000000315 -0.000000466 0.000001489 22 6 0.000000200 -0.000000565 -0.000000287 23 6 -0.000000012 0.000000107 -0.000000387 24 6 0.000000120 0.000000089 -0.000000222 25 6 0.000000260 0.000000593 0.000002229 26 6 0.000000167 -0.000000231 -0.000000258 27 6 -0.000000053 0.000000648 -0.000000156 28 6 -0.000000010 0.000000127 -0.000000078 29 6 0.000000055 0.000000804 0.000000142 30 6 0.000000058 0.000000633 -0.000000100 31 6 -0.000000299 0.000000856 0.000000252 32 1 0.000000095 -0.000000398 -0.000000744 33 1 -0.000000021 -0.000000464 0.000000562 34 1 -0.000000103 -0.000000900 0.000000132 35 1 0.000000116 0.000000664 -0.000000725 36 1 0.000000135 0.000000480 -0.000000937 37 1 0.000000123 0.000000237 -0.000001255 38 1 -0.000000061 0.000000518 0.000000604 39 1 0.000000005 0.000000799 0.000000125 40 1 0.000000060 -0.000000734 -0.000000445 41 1 -0.000000052 0.000000887 -0.000000036 42 1 -0.000000118 -0.000001012 0.000000860 43 1 0.000000123 -0.000001002 -0.000000555 44 1 -0.000000252 0.000000238 0.000001717 45 1 0.000000062 -0.000000593 -0.000000445 46 1 -0.000000026 0.000000657 -0.000000041 47 1 0.000000025 -0.000000056 -0.000000200 48 1 -0.000000093 0.000001199 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002229 RMS 0.000000538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000468 RMS 0.000000076 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= 2.59D-11 DEPred=-6.54D-12 R=-3.96D+00 Trust test=-3.96D+00 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-1.40056016D-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= 2.34390903D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89472 -0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94474 -0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 -0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 -0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18966 0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 -0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 -0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05250 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 -0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A58 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 0.00000 0.00000 0.00000 0.00000 2.12710 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12695 D3 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D4 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D5 -2.79238 0.00000 0.00000 0.00001 0.00001 -2.79238 D6 -0.71242 0.00000 0.00000 0.00001 0.00001 -0.71241 D7 1.41114 0.00000 0.00000 0.00001 0.00001 1.41114 D8 3.10116 0.00000 0.00000 0.00002 0.00002 3.10118 D9 0.00207 0.00000 0.00000 0.00000 0.00000 0.00208 D10 -0.99657 0.00000 0.00000 0.00002 0.00002 -0.99655 D11 1.08633 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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 0.000053 0.000004 NO Predicted change in Energy=-4.735563D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726735 2.571933 2 9 0 -3.562985 -1.071727 1.753731 3 9 0 -7.004190 -1.083824 -1.411499 4 8 0 -0.860877 0.258425 -1.269409 5 7 0 -2.103441 2.031831 0.710581 6 7 0 1.541894 -1.033032 0.241346 7 7 0 -1.798959 2.729495 -0.403092 8 7 0 -3.482879 3.731122 0.711412 9 7 0 8.620903 0.986229 -1.665588 10 6 0 -1.547673 -0.221131 -0.144938 11 6 0 -0.889169 -1.576768 0.259134 12 6 0 -1.407275 0.798717 1.007976 13 6 0 -3.027266 -0.455959 -0.471874 14 6 0 -0.801485 -2.524476 -0.938163 15 6 0 0.471840 -1.400767 0.874600 16 6 0 -3.961824 -0.867180 0.477994 17 6 0 -3.505987 -0.269880 -1.770082 18 6 0 2.641012 -0.979582 1.066898 19 6 0 -5.299325 -1.084664 0.194707 20 6 0 -4.839763 -0.476107 -2.105836 21 6 0 -3.110408 2.639879 1.357014 22 6 0 2.392179 -1.322880 2.372484 23 6 0 -5.716757 -0.880296 -1.111859 24 6 0 3.933574 -0.568408 0.501218 25 6 0 -2.655845 3.736683 -0.357990 26 6 0 5.117451 -0.612717 1.250852 27 6 0 3.990422 -0.117231 -0.824681 28 6 0 6.322803 -0.213586 0.698914 29 6 0 5.191540 0.283514 -1.386918 30 6 0 6.367419 0.238942 -0.627056 31 6 0 7.609978 0.651024 -1.200507 32 1 0 -1.538713 -2.019644 1.021259 33 1 0 -0.345892 1.022467 1.144163 34 1 0 -1.815371 0.405586 1.939295 35 1 0 -0.137770 -2.106997 -1.696572 36 1 0 -1.789402 -2.680585 -1.379114 37 1 0 -0.406966 -3.493559 -0.621789 38 1 0 -1.036869 1.216797 -1.329812 39 1 0 -2.794840 0.038105 -2.528391 40 1 0 -5.988627 -1.401949 0.967908 41 1 0 -5.200516 -0.328860 -3.117461 42 1 0 -3.527679 2.261440 2.279961 43 1 0 3.074638 -1.355148 3.209623 44 1 0 -2.674807 4.499368 -1.124212 45 1 0 5.104024 -0.969973 2.275519 46 1 0 3.073659 -0.085945 -1.403038 47 1 0 7.234555 -0.252404 1.285442 48 1 0 5.227026 0.633207 -2.413310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429022 0.000000 3 F 8.732541 4.675545 0.000000 4 O 4.610894 4.267325 6.289843 0.000000 5 N 5.067344 3.584760 6.182869 2.934160 0.000000 6 N 2.560373 5.324339 8.704598 3.118260 4.785606 7 N 5.929275 4.713063 6.530904 2.781491 1.348967 8 N 7.147341 4.915303 6.331673 4.781022 2.188708 9 N 9.349953 12.820845 15.763668 9.517921 11.034085 10 C 3.857821 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104541 6.358261 2.388551 3.834090 12 C 3.665473 2.949880 6.381479 2.403529 1.446949 13 C 5.007369 2.370545 4.134372 2.416537 2.905297 14 C 3.915876 4.121002 6.385379 2.803175 5.017308 15 C 1.749067 4.142578 7.824176 3.020898 4.294381 16 C 5.218508 1.352190 3.587912 3.733133 3.451369 17 C 6.245475 3.614341 3.609503 2.743426 3.663153 18 C 2.536987 6.242579 9.959078 4.387962 5.630755 19 C 6.522255 2.333582 2.342320 4.862854 4.493589 20 C 7.387965 4.108672 2.352906 4.131668 4.659336 21 C 5.947339 3.760084 6.057407 4.198787 1.342230 22 C 1.712244 5.992488 10.132494 5.132863 5.850351 23 C 7.481951 3.589845 1.337420 4.990098 4.985762 24 C 3.978311 7.617119 11.115701 5.177405 6.576520 25 C 7.068719 5.329453 6.576873 4.018815 2.086508 26 C 4.705983 8.707098 12.419511 6.546069 7.708879 27 C 4.969022 8.038235 11.052609 4.886103 6.641586 28 C 6.079707 9.978870 13.521091 7.463401 8.720300 29 C 6.287104 9.399045 12.272166 6.053609 7.789279 30 C 6.764803 10.295577 13.459754 7.256807 8.761232 31 C 8.190137 11.684626 14.718292 8.480228 9.995469 32 H 2.772005 2.352178 6.055206 3.300942 4.102425 33 H 3.282731 3.886760 7.436451 2.583467 2.072628 34 H 3.387945 2.295875 6.353739 3.350894 2.058493 35 H 4.374430 4.970761 6.948084 2.510094 5.175726 36 H 4.787452 3.943189 5.453871 3.084149 5.164524 37 H 3.825913 4.633445 7.067802 3.834426 5.931540 38 H 5.200588 4.596394 6.395971 0.976268 2.442347 39 H 6.451725 4.489804 4.497199 2.318144 3.865736 40 H 6.925030 2.571052 2.606559 5.835774 5.191506 41 H 8.343611 5.192482 2.594902 4.753174 5.460645 42 H 5.848583 3.374636 6.074850 4.870517 2.131697 43 H 2.448293 6.801322 11.091040 6.176861 6.673030 44 H 8.005523 6.333128 7.070935 4.614870 3.127565 45 H 4.438824 8.683298 12.657642 7.046667 7.962877 46 H 4.892590 7.414985 10.127136 3.951838 5.979526 47 H 6.782687 10.838701 14.515737 8.504365 9.630491 48 H 7.110080 9.875997 12.391710 6.205766 8.090154 6 7 8 9 10 6 N 0.000000 7 N 5.072791 0.000000 8 N 6.940207 2.254099 0.000000 9 N 7.604354 10.639850 12.636698 0.000000 10 C 3.217735 2.972539 4.483154 10.352297 0.000000 11 C 2.491191 4.450861 5.924996 10.035686 1.560337 12 C 3.555365 2.423311 3.604869 10.380148 1.545644 13 C 4.660356 3.414760 4.374859 11.797657 1.533371 14 C 3.017793 5.374520 7.003105 10.081449 2.547823 15 C 1.296632 4.883451 6.480951 8.863269 2.551359 16 C 5.511299 4.288400 4.629066 12.897872 2.575567 17 C 5.487197 3.711988 4.708117 12.192218 2.545282 18 C 1.375665 5.969210 7.734283 6.862215 4.425932 19 C 6.841572 5.211309 5.172839 14.195847 3.864704 20 C 6.822387 4.735157 5.242022 13.547021 3.840311 21 C 6.031492 2.196794 1.321494 12.226788 3.589343 22 C 2.312736 6.456873 7.925806 7.773997 4.803509 23 C 7.385289 5.374205 5.438722 14.469244 4.330207 24 C 2.450213 6.675019 8.575192 5.392867 5.530116 25 C 6.382037 1.323146 1.351902 11.680748 4.115547 26 C 3.739035 7.857649 9.650162 4.830779 6.820957 27 C 2.823189 6.465178 8.545153 4.833850 5.580623 28 C 4.872162 8.708569 10.569403 3.508802 7.915589 29 C 4.207666 7.471132 9.567369 3.511695 6.871257 30 C 5.065346 8.540652 10.536374 2.591367 7.943097 31 C 6.460390 9.668713 11.670215 1.162168 9.259453 32 H 3.327432 4.964960 6.078413 10.930335 2.143536 33 H 2.933239 2.723848 4.167106 9.396778 2.156988 34 H 4.027888 3.299636 3.917584 11.056589 2.192821 35 H 2.780323 5.274874 7.146452 9.288884 2.819908 36 H 4.054362 5.497425 6.953284 11.040926 2.762342 37 H 3.255341 6.380585 7.964589 10.132149 3.498196 38 H 3.765672 1.930764 4.058497 9.666358 1.931964 39 H 5.256047 3.571030 4.960655 11.487496 2.702494 40 H 7.574479 6.041671 5.717778 15.035860 4.728089 41 H 7.565548 5.319015 5.839007 13.959549 4.710707 42 H 6.380444 3.225884 2.149957 12.836728 3.995463 43 H 3.356149 7.313547 8.666731 7.746663 5.822786 44 H 7.088918 2.102278 2.147719 11.841804 4.951012 45 H 4.102513 8.277210 9.913709 5.632716 7.117897 46 H 2.438704 5.715681 7.875856 5.656007 4.791430 47 H 5.840027 9.661638 11.448205 3.487801 8.898006 48 H 4.837743 7.602623 9.758249 3.493153 7.195273 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074133 0.000000 15 C 1.504035 2.895962 3.866446 2.483987 0.000000 16 C 3.161111 3.095451 1.394543 3.839254 4.483234 17 C 3.559973 3.641990 1.396116 3.617958 4.908804 18 C 3.670325 4.422041 5.896726 4.272909 2.218035 19 C 4.437994 4.399612 2.449868 4.856647 5.819667 20 C 4.734102 4.806555 2.440365 4.676212 6.160448 21 C 4.890742 2.532265 3.596659 6.104878 5.421443 22 C 3.911260 4.560582 6.181611 4.754336 2.436683 23 C 5.066586 5.087673 2.796963 5.185884 6.520402 24 C 4.932975 5.536289 7.029427 5.321542 3.579921 25 C 5.633360 3.472238 4.210601 6.555712 6.139633 26 C 6.163797 6.680059 8.326391 6.593969 4.726975 27 C 5.207237 5.773451 7.034711 5.363775 4.112839 28 C 7.352838 7.802204 9.426202 7.666533 5.972774 29 C 6.568498 7.038843 8.302584 6.633441 5.497893 30 C 7.532609 7.964455 9.421628 7.689373 6.300909 31 C 8.906689 9.284938 10.719482 8.994740 7.711610 32 H 1.094934 2.821456 2.624948 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138170 2.571656 34 H 2.758717 1.090160 2.832787 4.230011 3.102873 35 H 2.161141 4.167661 3.546125 1.090867 2.735198 36 H 2.170873 4.236716 2.702657 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718687 38 H 3.217230 2.403590 2.737855 3.769074 3.739957 39 H 3.742952 3.874243 2.127765 3.615122 4.931724 40 H 5.151446 5.082649 3.426008 5.639115 6.461142 41 H 5.616616 5.716585 3.426120 5.377875 7.018630 42 H 5.077137 2.872911 3.899650 6.379142 5.602050 43 H 4.946339 5.438192 7.182980 5.796188 3.496994 44 H 6.482405 4.455074 5.010492 7.271749 6.979128 45 H 6.352352 6.865271 8.598271 6.900672 4.858527 46 H 4.548558 5.164726 6.182658 4.602096 3.699439 47 H 8.294706 8.709941 10.413192 8.642030 6.871815 48 H 7.030917 7.466361 8.549199 6.963474 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629998 6.807181 0.000000 19 C 1.384363 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714439 4.289745 6.801727 4.473762 4.969042 22 C 6.646060 7.284094 1.372708 7.997418 8.548296 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901083 7.784278 1.469617 9.252399 9.152960 25 C 4.857984 4.332353 7.233958 5.526197 5.056882 26 C 9.115663 9.143701 2.510216 10.480812 10.508670 27 C 8.093059 7.557330 2.478433 9.395450 8.929856 28 C 10.307742 10.134309 3.778591 11.665628 11.512533 29 C 9.412017 8.723533 3.757901 10.697275 10.085678 30 C 10.446908 9.952363 4.270877 11.770307 11.326915 31 C 11.791052 11.168579 5.700055 13.099975 12.533399 32 H 2.737659 3.837112 4.307425 3.962270 4.801892 33 H 4.133946 4.488784 3.596632 5.466075 5.744832 34 H 2.891815 4.132059 4.747538 4.171615 5.127125 35 H 4.570478 3.837354 4.077923 5.591400 4.993600 36 H 3.384776 2.985133 5.339002 4.164545 3.833086 37 H 4.554602 4.616775 4.296732 5.514038 5.563910 38 H 4.020757 2.915576 4.908677 5.078327 4.234399 39 H 3.349589 1.084259 6.596231 3.866306 2.150506 40 H 2.152655 3.865446 8.640536 1.083350 3.409541 41 H 3.840761 2.165719 8.911894 3.398744 1.084071 42 H 3.636459 4.776076 7.073082 4.322434 5.333943 43 H 7.563842 8.323454 2.218187 8.904277 9.574161 44 H 5.746592 4.884028 7.942152 6.309442 5.514161 45 H 9.242903 9.538831 2.743590 10.610024 10.877457 46 H 7.324386 6.592442 2.662021 8.582371 7.954143 47 H 11.242279 11.166726 4.655877 12.608748 12.543523 48 H 9.749142 8.803114 4.626057 10.979841 10.132391 21 22 23 24 25 21 C 0.000000 22 C 6.856610 0.000000 23 C 5.027924 8.836932 0.000000 24 C 7.787372 2.539047 9.789186 0.000000 25 C 2.085868 7.650962 5.590526 7.917859 0.000000 26 C 8.848069 3.031419 11.092073 1.401956 9.051508 27 C 7.923588 3.772246 9.741359 1.401714 7.696969 28 C 9.877289 4.413749 12.193212 2.423510 9.865992 29 C 9.055604 4.954799 10.973653 2.423491 8.635075 30 C 9.976484 5.219105 12.145576 2.801503 9.681213 31 C 11.199247 6.624801 13.414718 4.230701 10.752593 32 H 4.928907 4.214641 4.827459 5.685283 6.023754 33 H 3.209965 3.808734 6.128322 4.610649 3.867728 34 H 2.647307 4.569325 5.117015 6.005588 4.132810 35 H 6.379169 4.855172 5.742106 4.875795 6.502392 36 H 6.126891 5.779574 4.328578 6.383525 6.555513 37 H 6.988800 4.638182 5.938281 5.353311 7.576506 38 H 3.680185 5.649366 5.132898 5.589717 3.148864 39 H 4.686703 7.264711 3.374555 7.403914 4.290622 40 H 4.977141 8.498059 2.161357 9.968082 6.266656 41 H 5.762196 9.422133 2.143135 9.827706 5.533414 42 H 1.081279 6.921028 5.115370 8.175712 3.145668 43 H 7.592575 1.080552 9.807615 2.948251 8.455356 44 H 3.131122 8.473477 6.180161 8.484991 1.081269 45 H 9.019511 2.736430 11.338945 2.163181 9.450056 46 H 7.300047 4.031004 8.831036 2.144392 6.966479 47 H 10.741912 5.077025 13.186272 3.407542 10.790445 48 H 9.367758 5.896310 11.124336 3.407547 8.717543 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807105 6.131721 8.072743 7.510004 8.386004 33 H 5.703799 4.896824 6.796879 6.133154 6.987107 34 H 7.040946 6.451367 8.255410 7.757280 8.577410 35 H 6.207861 4.664904 7.145794 5.849100 6.997483 36 H 7.674466 6.347011 8.729958 7.584161 8.696146 37 H 6.505784 5.547772 7.602123 6.796688 7.734590 38 H 6.919727 5.225749 7.767014 6.298203 7.501570 39 H 8.792645 6.997610 9.675240 8.071273 9.359615 40 H 11.137681 10.219849 12.371576 11.549118 12.566157 41 H 11.208175 9.474965 12.139394 10.552943 11.846587 42 H 9.168322 8.474594 10.278982 9.663487 10.509720 43 H 2.925931 4.318183 4.261150 5.319274 5.301286 44 H 9.617361 8.113445 10.319531 8.928710 10.008009 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871878 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302489 3.269919 0.000000 34 H 9.937595 2.607887 1.781051 0.000000 35 H 8.238954 3.058901 4.231623 4.727256 0.000000 36 H 9.973959 2.502295 4.707785 4.531773 1.776984 37 H 9.043444 2.480500 4.849413 4.872995 1.774874 38 H 8.666302 4.031617 2.575999 3.457049 3.462730 39 H 10.507102 4.290945 4.522607 4.588531 3.514741 40 H 13.922600 4.492898 6.144048 4.650467 6.467540 41 H 12.990136 5.778976 6.599614 6.129388 5.550864 42 H 11.779411 4.885489 3.598453 2.547989 6.810840 43 H 6.636511 5.149126 4.649645 5.350337 5.912325 44 H 10.981457 6.956384 4.760064 5.184858 7.099874 45 H 4.581505 6.841120 5.911968 7.062807 6.674334 46 H 4.600254 5.557912 4.405694 5.942677 3.805797 47 H 2.671529 8.953388 7.688201 9.097342 8.165972 48 H 2.673887 8.037979 6.623032 8.282049 6.066586 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969675 4.804739 0.000000 39 H 3.118176 4.670088 2.432358 0.000000 40 H 4.977642 6.169028 6.054523 4.949560 0.000000 41 H 4.493124 6.262732 4.787556 2.503786 4.296845 42 H 6.390153 7.160937 4.508423 5.347946 4.604147 43 H 6.817050 5.601258 6.642730 8.325667 9.336501 44 H 7.238829 8.323605 3.674287 4.678568 7.084060 45 H 7.987606 6.718176 7.449225 9.299775 11.177807 46 H 5.511995 4.933247 4.312649 5.976712 9.459296 47 H 9.717393 8.516775 8.798555 10.733987 13.276853 48 H 7.828221 7.209828 6.383646 8.044733 11.889717 41 42 43 44 45 41 H 0.000000 42 H 6.216125 0.000000 43 H 10.467255 7.585155 0.000000 44 H 5.802072 4.162224 9.279741 0.000000 45 H 11.648124 9.216743 2.267006 10.098617 0.000000 46 H 8.453415 7.915325 4.784090 7.358513 4.293678 47 H 13.191755 11.096584 4.714173 11.250832 2.456485 48 H 10.495477 10.065923 6.340639 8.890891 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757726 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1738737061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000002 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2890. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1327 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2890. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 3495 3070. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000104 -0.000000660 -0.000000339 2 9 0.000000133 -0.000000932 -0.000000131 3 9 0.000000036 0.000000124 -0.000000302 4 8 -0.000000007 0.000000490 0.000000265 5 7 -0.000000033 -0.000000516 0.000000545 6 7 -0.000000089 -0.000000072 -0.000000241 7 7 0.000000199 0.000000686 0.000001880 8 7 0.000000346 0.000000150 0.000002055 9 7 -0.000000099 0.000001133 0.000000257 10 6 -0.000000032 0.000000020 -0.000000080 11 6 0.000000213 -0.000000265 -0.000000639 12 6 0.000000048 -0.000000629 0.000000445 13 6 0.000000132 -0.000000016 0.000000185 14 6 0.000000092 0.000000527 -0.000000843 15 6 0.000000182 -0.000000307 -0.000000827 16 6 0.000000195 -0.000000293 -0.000000459 17 6 -0.000000131 0.000000456 -0.000000143 18 6 0.000000204 -0.000000003 -0.000000365 19 6 -0.000000252 -0.000000437 -0.000000477 20 6 0.000000088 0.000000542 -0.000000115 21 6 -0.000000489 -0.000000866 0.000000802 22 6 0.000000049 -0.000001014 -0.000000746 23 6 0.000000056 0.000000051 0.000000004 24 6 -0.000000067 0.000000005 -0.000000286 25 6 -0.000000849 -0.000000844 0.000000584 26 6 -0.000000141 -0.000000147 -0.000000305 27 6 -0.000000009 0.000000418 0.000000128 28 6 0.000000094 0.000000114 -0.000000256 29 6 -0.000000126 0.000000848 -0.000000020 30 6 -0.000000093 0.000000590 0.000000137 31 6 0.000000119 0.000000921 0.000000119 32 1 0.000000093 -0.000000547 -0.000000644 33 1 -0.000000094 -0.000000501 0.000000422 34 1 0.000000020 -0.000000832 0.000000259 35 1 0.000000074 0.000000579 -0.000000765 36 1 0.000000118 0.000000382 -0.000000997 37 1 0.000000230 0.000000158 -0.000001305 38 1 -0.000000081 0.000000376 0.000000443 39 1 -0.000000102 0.000000796 0.000000074 40 1 0.000000130 -0.000000715 -0.000000376 41 1 -0.000000013 0.000000877 0.000000042 42 1 -0.000000111 -0.000001182 0.000001020 43 1 0.000000125 -0.000001096 -0.000000498 44 1 -0.000000318 0.000000312 0.000001864 45 1 0.000000106 -0.000000569 -0.000000392 46 1 -0.000000012 0.000000747 -0.000000036 47 1 0.000000028 -0.000000080 -0.000000160 48 1 -0.000000064 0.000001221 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 RMS 0.000000545 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 0.000000087 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= -1.68D-11 DEPred=-4.74D-11 R= 3.55D-01 Trust test= 3.55D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-1.83629354D-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= 2.34390885D-03 Quartic linear search produced a step of -0.38591. Iteration 1 RMS(Cart)= 0.00001625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 -0.00000 0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 -0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 -0.00000 0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 -0.00000 0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 0.00000 2.53645 R10 2.45028 -0.00000 -0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 0.00000 2.59963 R12 2.50038 -0.00000 -0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 -0.00000 0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 -0.00000 -0.00000 0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 -0.00000 0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 -0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 -0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 0.00000 -0.00000 0.00000 0.00000 2.06010 R24 2.63531 -0.00000 -0.00000 0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 -0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 -0.00000 0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 -0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 -0.00000 0.00000 2.61881 R37 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 -0.00000 -0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 -0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 -0.00000 0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 -0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 -0.00000 -0.00000 0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 -0.00000 -0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 -0.00000 -0.00000 -0.00000 1.56185 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.616735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726704 2.571941 2 9 0 -3.562988 -1.071735 1.753727 3 9 0 -7.004183 -1.083836 -1.411516 4 8 0 -0.860875 0.258440 -1.269398 5 7 0 -2.103454 2.031832 0.710593 6 7 0 1.541897 -1.033026 0.241347 7 7 0 -1.798968 2.729505 -0.403073 8 7 0 -3.482906 3.731113 0.711421 9 7 0 8.620916 0.986187 -1.665605 10 6 0 -1.547674 -0.221124 -0.144932 11 6 0 -0.889166 -1.576759 0.259136 12 6 0 -1.407284 0.798721 1.007986 13 6 0 -3.027265 -0.455956 -0.471874 14 6 0 -0.801478 -2.524463 -0.938164 15 6 0 0.471843 -1.400754 0.874603 16 6 0 -3.961824 -0.867185 0.477989 17 6 0 -3.505982 -0.269874 -1.770083 18 6 0 2.641014 -0.979571 1.066899 19 6 0 -5.299324 -1.084675 0.194696 20 6 0 -4.839756 -0.476107 -2.105842 21 6 0 -3.110433 2.639869 1.357020 22 6 0 2.392180 -1.322858 2.372488 23 6 0 -5.716752 -0.880303 -1.111870 24 6 0 3.933578 -0.568407 0.501217 25 6 0 -2.655868 3.736682 -0.357978 26 6 0 5.117455 -0.612713 1.250852 27 6 0 3.990429 -0.117243 -0.824687 28 6 0 6.322809 -0.213593 0.698910 29 6 0 5.191549 0.283492 -1.386927 30 6 0 6.367427 0.238922 -0.627065 31 6 0 7.609989 0.650992 -1.200520 32 1 0 -1.538708 -2.019640 1.021260 33 1 0 -0.345902 1.022475 1.144177 34 1 0 -1.815381 0.405585 1.939303 35 1 0 -0.137765 -2.106979 -1.696572 36 1 0 -1.789393 -2.680577 -1.379115 37 1 0 -0.406953 -3.493545 -0.621793 38 1 0 -1.036872 1.216811 -1.329800 39 1 0 -2.794834 0.038117 -2.528389 40 1 0 -5.988627 -1.401965 0.967894 41 1 0 -5.200506 -0.328858 -3.117468 42 1 0 -3.527709 2.261422 2.279962 43 1 0 3.074638 -1.355121 3.209627 44 1 0 -2.674830 4.499371 -1.124195 45 1 0 5.104026 -0.969959 2.275521 46 1 0 3.073666 -0.085958 -1.403044 47 1 0 7.234561 -0.252410 1.285438 48 1 0 5.227036 0.633176 -2.413323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732541 4.675545 0.000000 4 O 4.610884 4.267325 6.289843 0.000000 5 N 5.067327 3.584759 6.182869 2.934159 0.000000 6 N 2.560374 5.324345 8.704597 3.118261 4.785617 7 N 5.929257 4.713065 6.530910 2.781493 1.348967 8 N 7.147325 4.915298 6.331665 4.781020 2.188708 9 N 9.349954 12.820858 15.763669 9.517928 11.034120 10 C 3.857813 2.896539 5.667626 1.402176 2.473181 11 C 2.833109 3.104542 6.358261 2.388551 3.834090 12 C 3.665458 2.949880 6.381480 2.403528 1.446949 13 C 5.007364 2.370545 4.134372 2.416537 2.905296 14 C 3.915884 4.121000 6.385375 2.803176 5.017307 15 C 1.749067 4.142581 7.824176 3.020894 4.294381 16 C 5.218506 1.352190 3.587912 3.733133 3.451369 17 C 6.245472 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242586 9.959078 4.387959 5.630763 19 C 6.522255 2.333582 2.342320 4.862854 4.493589 20 C 7.387963 4.108671 2.352906 4.131669 4.659336 21 C 5.947325 3.760078 6.057397 4.198784 1.342230 22 C 1.712244 5.992492 10.132495 5.132856 5.850348 23 C 7.481951 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617127 11.115701 5.177406 6.576537 25 C 7.068702 5.329450 6.576867 4.018812 2.086508 26 C 4.705983 8.707106 12.419511 6.546068 7.708893 27 C 4.969022 8.038245 11.052609 4.886109 6.641613 28 C 6.079707 9.978880 13.521092 7.463402 8.720321 29 C 6.287104 9.399057 12.272166 6.053617 7.789310 30 C 6.764803 10.295588 13.459755 7.256812 8.761260 31 C 8.190138 11.684639 14.718293 8.480235 9.995502 32 H 2.772007 2.352179 6.055208 3.300942 4.102424 33 H 3.282712 3.886761 7.436452 2.583466 2.072628 34 H 3.387932 2.295876 6.353741 3.350895 2.058493 35 H 4.374437 4.970759 6.948077 2.510094 5.175726 36 H 4.787458 3.943185 5.453866 3.084154 5.164524 37 H 3.825926 4.633446 7.067800 3.834426 5.931539 38 H 5.200575 4.596394 6.395972 0.976267 2.442347 39 H 6.451721 4.489805 4.497199 2.318145 3.865736 40 H 6.925031 2.571052 2.606559 5.835774 5.191506 41 H 8.343608 5.192482 2.594902 4.753175 5.460645 42 H 5.848571 3.374626 6.074836 4.870513 2.131697 43 H 2.448293 6.801327 11.091041 6.176854 6.673026 44 H 8.005506 6.333125 7.070930 4.614868 3.127565 45 H 4.438825 8.683304 12.657643 7.046664 7.962885 46 H 4.892590 7.414994 10.127135 3.951846 5.979554 47 H 6.782687 10.838711 14.515738 8.504366 9.630511 48 H 7.110080 9.876009 12.391709 6.205776 8.090190 6 7 8 9 10 6 N 0.000000 7 N 5.072800 0.000000 8 N 6.940219 2.254099 0.000000 9 N 7.604353 10.639883 12.636747 0.000000 10 C 3.217739 2.972541 4.483150 10.352307 0.000000 11 C 2.491190 4.450862 5.924994 10.035685 1.560337 12 C 3.555376 2.423311 3.604869 10.380174 1.545644 13 C 4.660358 3.414763 4.374853 11.797664 1.533371 14 C 3.017786 5.374523 7.003101 10.081435 2.547822 15 C 1.296632 4.883450 6.480951 8.863269 2.551358 16 C 5.511302 4.288403 4.629060 12.897881 2.575567 17 C 5.487197 3.711993 4.708109 12.192221 2.545282 18 C 1.375665 5.969214 7.734294 6.862216 4.425934 19 C 6.841575 5.211313 5.172831 14.195853 3.864704 20 C 6.822386 4.735162 5.242014 13.547021 3.840310 21 C 6.031505 2.196794 1.321494 12.226833 3.589339 22 C 2.312736 6.456866 7.925806 7.773997 4.803507 23 C 7.385289 5.374210 5.438714 14.469247 4.330207 24 C 2.450212 6.675032 8.575214 5.392867 5.530121 25 C 6.382047 1.323146 1.351902 11.680794 4.115544 26 C 3.739035 7.857659 9.650183 4.830780 6.820961 27 C 2.823189 6.465203 8.545186 4.833850 5.580631 28 C 4.872162 8.708586 10.569433 3.508803 7.915595 29 C 4.207666 7.471163 9.567409 3.511695 6.871267 30 C 5.065346 8.540678 10.536413 2.591367 7.943105 31 C 6.460390 9.668744 11.670261 1.162168 9.259462 32 H 3.327431 4.964962 6.078410 10.930333 2.143536 33 H 2.933253 2.723846 4.167109 9.396809 2.156988 34 H 4.027899 3.299636 3.917584 11.056615 2.192822 35 H 2.780317 5.274876 7.146448 9.288871 2.819908 36 H 4.054357 5.497430 6.953279 11.040913 2.762344 37 H 3.255331 6.380587 7.964586 10.132125 3.498197 38 H 3.765676 1.930766 4.058495 9.666375 1.931964 39 H 5.256046 3.571035 4.960649 11.487497 2.702495 40 H 7.574482 6.041675 5.717771 15.035868 4.728089 41 H 7.565546 5.319021 5.838999 13.959546 4.710706 42 H 6.380457 3.225883 2.149958 12.836775 3.995457 43 H 3.356148 7.313537 8.666730 7.746664 5.822783 44 H 7.088928 2.102278 2.147719 11.841851 4.951010 45 H 4.102513 8.277212 9.913723 5.632717 7.117898 46 H 2.438704 5.715710 7.875889 5.656007 4.791440 47 H 5.840026 9.661653 11.448233 3.487802 8.898010 48 H 4.837742 7.602660 9.758296 3.493153 7.195285 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074131 0.000000 15 C 1.504035 2.895962 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394543 3.839252 4.483236 17 C 3.559972 3.641991 1.396117 3.617956 4.908802 18 C 3.670325 4.422048 5.896727 4.272905 2.218035 19 C 4.437994 4.399613 2.449868 4.856643 5.819668 20 C 4.734102 4.806556 2.440365 4.676209 6.160447 21 C 4.890739 2.532265 3.596651 6.104873 5.421444 22 C 3.911260 4.560580 6.181610 4.754337 2.436683 23 C 5.066586 5.087674 2.796963 5.185880 6.520402 24 C 4.932974 5.536304 7.029430 5.321534 3.579920 25 C 5.633358 3.472238 4.210596 6.555709 6.139631 26 C 6.163796 6.680071 8.326393 6.593963 4.726975 27 C 5.207236 5.773473 7.034716 5.363763 4.112838 28 C 7.352837 7.802221 9.426206 7.666524 5.972774 29 C 6.568496 7.038868 8.302590 6.633428 5.497893 30 C 7.532608 7.964477 9.421633 7.689361 6.300909 31 C 8.906688 9.284963 10.719488 8.994727 7.711610 32 H 1.094934 2.821455 2.624950 2.153531 2.108754 33 H 2.799009 1.093227 3.462237 4.138172 2.571656 34 H 2.758718 1.090160 2.832788 4.230012 3.102876 35 H 2.161141 4.167662 3.546121 1.090867 2.735199 36 H 2.170873 4.236717 2.702656 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718686 38 H 3.217230 2.403591 2.737855 3.769075 3.739954 39 H 3.742952 3.874244 2.127765 3.615122 4.931722 40 H 5.151446 5.082650 3.426008 5.639111 6.461143 41 H 5.616615 5.716585 3.426120 5.377871 7.018627 42 H 5.077133 2.872911 3.899639 6.379135 5.602051 43 H 4.946339 5.438188 7.182978 5.796189 3.496994 44 H 6.482404 4.455074 5.010488 7.271747 6.979127 45 H 6.352351 6.865278 8.598272 6.900669 4.858527 46 H 4.548557 5.164750 6.182664 4.602082 3.699439 47 H 8.294705 8.709956 10.413196 8.642022 6.871814 48 H 7.030916 7.466389 8.549206 6.963459 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630002 6.807180 0.000000 19 C 1.384363 2.782145 7.988789 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714430 4.289736 6.801739 4.473753 4.969032 22 C 6.646062 7.284091 1.372708 7.997421 8.548294 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901087 7.784277 1.469617 9.252403 9.152959 25 C 4.857978 4.332346 7.233967 5.526191 5.056875 26 C 9.115667 9.143700 2.510216 10.480816 10.508668 27 C 8.093066 7.557331 2.478433 9.395455 8.929855 28 C 10.307748 10.134309 3.778591 11.665633 11.512533 29 C 9.412024 8.723535 3.757900 10.697281 10.085678 30 C 10.446916 9.952365 4.270877 11.770313 11.326915 31 C 11.791061 11.168581 5.700055 13.099981 12.533400 32 H 2.737661 3.837114 4.307424 3.962272 4.801893 33 H 4.133947 4.488784 3.596641 5.466075 5.744832 34 H 2.891816 4.132060 4.747547 4.171617 5.127126 35 H 4.570474 3.837349 4.077920 5.591394 4.993593 36 H 3.384772 2.985133 5.338999 4.164540 3.833084 37 H 4.554602 4.616774 4.296725 5.514037 5.563908 38 H 4.020757 2.915577 4.908676 5.078329 4.234400 39 H 3.349589 1.084259 6.596229 3.866306 2.150506 40 H 2.152655 3.865446 8.640540 1.083350 3.409542 41 H 3.840761 2.165719 8.911891 3.398744 1.084071 42 H 3.636446 4.776065 7.073097 4.322420 5.333930 43 H 7.563844 8.323451 2.218187 8.904279 9.574159 44 H 5.746588 4.884023 7.942159 6.309438 5.514156 45 H 9.242907 9.538830 2.743590 10.610028 10.877456 46 H 7.324393 6.592443 2.662020 8.582375 7.954143 47 H 11.242284 11.166726 4.655877 12.608752 12.543522 48 H 9.749150 8.803117 4.626057 10.979846 10.132391 21 22 23 24 25 21 C 0.000000 22 C 6.856612 0.000000 23 C 5.027915 8.836933 0.000000 24 C 7.787395 2.539047 9.789187 0.000000 25 C 2.085868 7.650959 5.590520 7.917878 0.000000 26 C 8.848090 3.031419 11.092074 1.401956 9.051526 27 C 7.923620 3.772246 9.741360 1.401714 7.697000 28 C 9.877318 4.413749 12.193213 2.423510 9.866019 29 C 9.055642 4.954799 10.973654 2.423491 8.635114 30 C 9.976520 5.219106 12.145578 2.801503 9.681249 31 C 11.199289 6.624802 13.414721 4.230702 10.752636 32 H 4.928903 4.214641 4.827461 5.685282 6.023752 33 H 3.209968 3.808730 6.128323 4.610667 3.867730 34 H 2.647307 4.569325 5.117016 6.005604 4.132810 35 H 6.379164 4.855174 5.742099 4.875788 6.502388 36 H 6.126885 5.779574 4.328573 6.383518 6.555509 37 H 6.988796 4.638183 5.938280 5.353297 7.576502 38 H 3.680183 5.649358 5.132899 5.589722 3.148862 39 H 4.686696 7.264707 3.374555 7.403912 4.290615 40 H 4.977132 8.498062 2.161357 9.968087 6.266651 41 H 5.762186 9.422130 2.143135 9.827703 5.533406 42 H 1.081279 6.921033 5.115356 8.175736 3.145668 43 H 7.592576 1.080552 9.807616 2.948251 8.455351 44 H 3.131122 8.473472 6.180156 8.485009 1.081269 45 H 9.019526 2.736430 11.338946 2.163181 9.450066 46 H 7.300080 4.031004 8.831037 2.144392 6.966512 47 H 10.741941 5.077025 13.186274 3.407542 10.790470 48 H 9.367801 5.896310 11.124338 3.407547 8.717589 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131720 8.072742 7.510002 8.386003 33 H 5.703814 4.896851 6.796899 6.133184 6.987134 34 H 7.040959 6.451388 8.255428 7.757304 8.577433 35 H 6.207856 4.664892 7.145786 5.849086 6.997472 36 H 7.674460 6.347001 8.729950 7.584149 8.696135 37 H 6.505772 5.547752 7.602107 6.796665 7.734569 38 H 6.919730 5.225762 7.767021 6.298219 7.501583 39 H 8.792643 6.997609 9.675239 8.071273 9.359615 40 H 11.137686 10.219854 12.371582 11.549124 12.566164 41 H 11.208172 9.474962 12.139391 10.552940 11.846584 42 H 9.168346 8.474626 10.279014 9.663525 10.509758 43 H 2.925931 4.318183 4.261151 5.319274 5.301286 44 H 9.617378 8.113476 10.319556 8.928749 10.008045 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302518 3.269917 0.000000 34 H 9.937620 2.607886 1.781051 0.000000 35 H 8.238941 3.058901 4.231626 4.727257 0.000000 36 H 9.973948 2.502294 4.707787 4.531773 1.776984 37 H 9.043421 2.480501 4.849413 4.872996 1.774874 38 H 8.666318 4.031617 2.575998 3.457050 3.462729 39 H 10.507102 4.290947 4.522607 4.588532 3.514737 40 H 13.922607 4.492900 6.144048 4.650468 6.467535 41 H 12.990134 5.778977 6.599614 6.129389 5.550857 42 H 11.779454 4.885483 3.598456 2.547988 6.810834 43 H 6.636512 5.149126 4.649639 5.350336 5.912327 44 H 10.981500 6.956382 4.760066 5.184858 7.099871 45 H 4.581505 6.841120 5.911975 7.062815 6.674332 46 H 4.600254 5.557911 4.405724 5.942699 3.805781 47 H 2.671529 8.953387 7.688218 9.097359 8.165965 48 H 2.673887 8.037978 6.623066 8.282076 6.066570 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969679 4.804739 0.000000 39 H 3.118179 4.670088 2.432359 0.000000 40 H 4.977636 6.169027 6.054524 4.949560 0.000000 41 H 4.493122 6.262730 4.787557 2.503785 4.296846 42 H 6.390143 7.160931 4.508421 5.347937 4.604133 43 H 6.817051 5.601260 6.642721 8.325662 9.336506 44 H 7.238828 8.323603 3.674286 4.678563 7.084056 45 H 7.987604 6.718170 7.449224 9.299773 11.177812 46 H 5.511984 4.933225 4.312666 5.976712 9.459301 47 H 9.717386 8.516761 8.798561 10.733986 13.276859 48 H 7.828207 7.209801 6.383666 8.044734 11.889723 41 42 43 44 45 41 H 0.000000 42 H 6.216112 0.000000 43 H 10.467252 7.585160 0.000000 44 H 5.802066 4.162224 9.279735 0.000000 45 H 11.648121 9.216761 2.267007 10.098626 0.000000 46 H 8.453412 7.915357 4.784090 7.358546 4.293677 47 H 13.191752 11.096615 4.714173 11.250856 2.456485 48 H 10.495473 10.065966 6.340640 8.890939 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757731 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1737638650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2491 1017. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1304 822. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000255 -0.000001013 -0.000000782 2 9 0.000000075 -0.000000877 -0.000000344 3 9 -0.000000024 0.000000120 -0.000000279 4 8 -0.000000085 0.000000437 0.000000179 5 7 -0.000000042 -0.000000278 0.000000879 6 7 -0.000000099 -0.000000086 -0.000000493 7 7 -0.000000461 -0.000000217 0.000000913 8 7 -0.000000495 -0.000000684 0.000001367 9 7 -0.000000123 0.000001140 0.000000297 10 6 -0.000000031 -0.000000051 -0.000000018 11 6 0.000000137 -0.000000148 -0.000000535 12 6 -0.000000060 -0.000000476 0.000000393 13 6 -0.000000025 -0.000000005 -0.000000061 14 6 0.000000115 0.000000351 -0.000000874 15 6 -0.000000068 -0.000000276 -0.000000401 16 6 0.000000143 -0.000000384 -0.000000281 17 6 0.000000026 0.000000447 0.000000063 18 6 0.000000222 -0.000000287 -0.000000205 19 6 0.000000059 -0.000000390 -0.000000265 20 6 0.000000029 0.000000530 -0.000000112 21 6 -0.000000014 -0.000000634 0.000001165 22 6 0.000000020 -0.000000747 -0.000000417 23 6 0.000000030 0.000000086 -0.000000162 24 6 0.000000054 0.000000014 -0.000000262 25 6 0.000000171 0.000000240 0.000001751 26 6 0.000000167 -0.000000171 -0.000000245 27 6 0.000000041 0.000000575 -0.000000159 28 6 0.000000039 0.000000144 -0.000000304 29 6 0.000000099 0.000000849 0.000000102 30 6 -0.000000012 0.000000613 0.000000053 31 6 -0.000000174 0.000000847 0.000000205 32 1 0.000000169 -0.000000492 -0.000000734 33 1 -0.000000080 -0.000000434 0.000000426 34 1 0.000000020 -0.000000828 0.000000197 35 1 0.000000087 0.000000626 -0.000000771 36 1 0.000000131 0.000000414 -0.000000964 37 1 0.000000191 0.000000196 -0.000001291 38 1 -0.000000084 0.000000449 0.000000504 39 1 -0.000000064 0.000000785 0.000000083 40 1 0.000000088 -0.000000717 -0.000000395 41 1 -0.000000044 0.000000881 -0.000000015 42 1 -0.000000080 -0.000001068 0.000000954 43 1 0.000000130 -0.000001032 -0.000000532 44 1 -0.000000308 0.000000266 0.000001787 45 1 0.000000074 -0.000000578 -0.000000401 46 1 -0.000000078 0.000000717 -0.000000064 47 1 -0.000000017 -0.000000074 -0.000000178 48 1 -0.000000104 0.000001221 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001787 RMS 0.000000514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000045 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -7.28D-12 DEPred=-2.62D-11 R= 2.78D-01 Trust test= 2.78D-01 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-4.10831895D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390888D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 -0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 -0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 -0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 -0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 -0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13048 0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.991221D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740238 -1.726740 2.571932 2 9 0 -3.562983 -1.071723 1.753733 3 9 0 -7.004193 -1.083818 -1.411492 4 8 0 -0.860877 0.258420 -1.269412 5 7 0 -2.103435 2.031830 0.710577 6 7 0 1.541892 -1.033036 0.241345 7 7 0 -1.798954 2.729492 -0.403097 8 7 0 -3.482869 3.731124 0.711410 9 7 0 8.620899 0.986243 -1.665583 10 6 0 -1.547673 -0.221134 -0.144940 11 6 0 -0.889170 -1.576772 0.259132 12 6 0 -1.407271 0.798715 1.007973 13 6 0 -3.027267 -0.455959 -0.471874 14 6 0 -0.801487 -2.524480 -0.938165 15 6 0 0.471839 -1.400772 0.874599 16 6 0 -3.961824 -0.867177 0.477997 17 6 0 -3.505988 -0.269883 -1.770081 18 6 0 2.641010 -0.979585 1.066898 19 6 0 -5.299326 -1.084659 0.194711 20 6 0 -4.839765 -0.476108 -2.105833 21 6 0 -3.110399 2.639881 1.357012 22 6 0 2.392177 -1.322886 2.372484 23 6 0 -5.716759 -0.880292 -1.111854 24 6 0 3.933572 -0.568409 0.501219 25 6 0 -2.655839 3.736680 -0.357996 26 6 0 5.117450 -0.612719 1.250853 27 6 0 3.990420 -0.117227 -0.824679 28 6 0 6.322801 -0.213584 0.698916 29 6 0 5.191537 0.283522 -1.386914 30 6 0 6.367415 0.238949 -0.627053 31 6 0 7.609975 0.651034 -1.200502 32 1 0 -1.538714 -2.019648 1.021257 33 1 0 -0.345887 1.022463 1.144158 34 1 0 -1.815366 0.405586 1.939292 35 1 0 -0.137770 -2.107002 -1.696573 36 1 0 -1.789403 -2.680587 -1.379117 37 1 0 -0.406970 -3.493563 -0.621791 38 1 0 -1.036868 1.216791 -1.329817 39 1 0 -2.794842 0.038099 -2.528392 40 1 0 -5.988628 -1.401941 0.967914 41 1 0 -5.200519 -0.328863 -3.117458 42 1 0 -3.527668 2.261444 2.279961 43 1 0 3.074636 -1.355153 3.209622 44 1 0 -2.674802 4.499365 -1.124218 45 1 0 5.104023 -0.969979 2.275518 46 1 0 3.073656 -0.085940 -1.403035 47 1 0 7.234553 -0.252404 1.285443 48 1 0 5.227022 0.633219 -2.413305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429019 0.000000 3 F 8.732539 4.675545 0.000000 4 O 4.610895 4.267325 6.289843 0.000000 5 N 5.067343 3.584758 6.182869 2.934160 0.000000 6 N 2.560373 5.324337 8.704598 3.118260 4.785602 7 N 5.929275 4.713061 6.530904 2.781491 1.348967 8 N 7.147339 4.915302 6.331675 4.781023 2.188708 9 N 9.349953 12.820839 15.763668 9.517918 11.034071 10 C 3.857821 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104542 6.358262 2.388551 3.834090 12 C 3.665472 2.949880 6.381479 2.403529 1.446949 13 C 5.007367 2.370545 4.134372 2.416536 2.905297 14 C 3.915877 4.121005 6.385382 2.803173 5.017308 15 C 1.749067 4.142577 7.824176 3.020899 4.294379 16 C 5.218506 1.352190 3.587912 3.733132 3.451369 17 C 6.245474 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242577 9.959077 4.387962 5.630750 19 C 6.522253 2.333582 2.342320 4.862854 4.493589 20 C 7.387964 4.108672 2.352906 4.131668 4.659337 21 C 5.947337 3.760083 6.057408 4.198787 1.342230 22 C 1.712244 5.992485 10.132492 5.132864 5.850349 23 C 7.481949 3.589845 1.337420 4.990098 4.985762 24 C 3.978311 7.617116 11.115701 5.177405 6.576513 25 C 7.068719 5.329451 6.576872 4.018814 2.086508 26 C 4.705983 8.707094 12.419511 6.546068 7.708872 27 C 4.969022 8.038231 11.052609 4.886100 6.641575 28 C 6.079707 9.978866 13.521091 7.463400 8.720291 29 C 6.287104 9.399041 12.272166 6.053606 7.789266 30 C 6.764803 10.295573 13.459754 7.256805 8.761220 31 C 8.190137 11.684621 14.718292 8.480225 9.995456 32 H 2.772005 2.352180 6.055205 3.300942 4.102426 33 H 3.282731 3.886760 7.436451 2.583467 2.072628 34 H 3.387943 2.295874 6.353740 3.350894 2.058493 35 H 4.374430 4.970765 6.948089 2.510093 5.175726 36 H 4.787452 3.943194 5.453875 3.084146 5.164524 37 H 3.825914 4.633449 7.067804 3.834425 5.931540 38 H 5.200589 4.596394 6.395971 0.976268 2.442347 39 H 6.451725 4.489804 4.497199 2.318144 3.865738 40 H 6.925027 2.571052 2.606559 5.835774 5.191505 41 H 8.343610 5.192482 2.594902 4.753174 5.460646 42 H 5.848580 3.374636 6.074853 4.870517 2.131697 43 H 2.448293 6.801319 11.091038 6.176863 6.673028 44 H 8.005523 6.333126 7.070932 4.614869 3.127565 45 H 4.438825 8.683295 12.657642 7.046668 7.962873 46 H 4.892589 7.414980 10.127136 3.951834 5.979513 47 H 6.782687 10.838697 14.515736 8.504364 9.630483 48 H 7.110079 9.875992 12.391710 6.205762 8.090139 6 7 8 9 10 6 N 0.000000 7 N 5.072788 0.000000 8 N 6.940202 2.254099 0.000000 9 N 7.604354 10.639837 12.636680 0.000000 10 C 3.217734 2.972538 4.483154 10.352293 0.000000 11 C 2.491190 4.450861 5.924997 10.035686 1.560337 12 C 3.555361 2.423311 3.604869 10.380138 1.545644 13 C 4.660355 3.414759 4.374860 11.797654 1.533371 14 C 3.017793 5.374519 7.003106 10.081451 2.547822 15 C 1.296632 4.883451 6.480949 8.863269 2.551359 16 C 5.511298 4.288398 4.629066 12.897869 2.575567 17 C 5.487197 3.711988 4.708120 12.192217 2.545282 18 C 1.375665 5.969206 7.734278 6.862215 4.425931 19 C 6.841572 5.211308 5.172839 14.195844 3.864704 20 C 6.822387 4.735157 5.242025 13.547021 3.840311 21 C 6.031488 2.196794 1.321494 12.226772 3.589343 22 C 2.312736 6.456872 7.925803 7.773997 4.803509 23 C 7.385289 5.374204 5.438724 14.469243 4.330207 24 C 2.450213 6.675012 8.575183 5.392867 5.530114 25 C 6.382033 1.323146 1.351902 11.680733 4.115547 26 C 3.739035 7.857644 9.650153 4.830779 6.820956 27 C 2.823190 6.465168 8.545140 4.833850 5.580619 28 C 4.872162 8.708561 10.569392 3.508802 7.915587 29 C 4.207666 7.471120 9.567353 3.511694 6.871253 30 C 5.065346 8.540642 10.536360 2.591367 7.943093 31 C 6.460390 9.668701 11.670199 1.162168 9.259449 32 H 3.327432 4.964961 6.078415 10.930335 2.143536 33 H 2.933233 2.723849 4.167106 9.396766 2.156988 34 H 4.027883 3.299636 3.917584 11.056578 2.192821 35 H 2.780323 5.274873 7.146453 9.288886 2.819909 36 H 4.054362 5.497423 6.953285 11.040928 2.762342 37 H 3.255343 6.380585 7.964590 10.132155 3.498196 38 H 3.765671 1.930764 4.058497 9.666351 1.931964 39 H 5.256048 3.571032 4.960659 11.487496 2.702495 40 H 7.574479 6.041670 5.717777 15.035857 4.728089 41 H 7.565549 5.319016 5.839011 13.959550 4.710706 42 H 6.380439 3.225884 2.149958 12.836711 3.995463 43 H 3.356149 7.313546 8.666727 7.746663 5.822785 44 H 7.088916 2.102278 2.147719 11.841789 4.951012 45 H 4.102513 8.277207 9.913704 5.632716 7.117896 46 H 2.438704 5.715668 7.875841 5.656007 4.791426 47 H 5.840027 9.661631 11.448194 3.487801 8.898003 48 H 4.837743 7.602607 9.758231 3.493153 7.195269 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074134 0.000000 15 C 1.504035 2.895960 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839257 4.483234 17 C 3.559972 3.641991 1.396117 3.617958 4.908803 18 C 3.670326 4.422036 5.896725 4.272910 2.218035 19 C 4.437995 4.399612 2.449868 4.856650 5.819667 20 C 4.734102 4.806556 2.440365 4.676213 6.160448 21 C 4.890742 2.532265 3.596660 6.104878 5.421442 22 C 3.911260 4.560580 6.181610 4.754337 2.436683 23 C 5.066587 5.087673 2.796963 5.185887 6.520402 24 C 4.932975 5.536283 7.029425 5.321543 3.579921 25 C 5.633359 3.472238 4.210600 6.555711 6.139632 26 C 6.163797 6.680054 8.326390 6.593970 4.726975 27 C 5.207237 5.773442 7.034709 5.363778 4.112839 28 C 7.352838 7.802197 9.426201 7.666534 5.972775 29 C 6.568497 7.038833 8.302581 6.633444 5.497893 30 C 7.532609 7.964446 9.421626 7.689375 6.300910 31 C 8.906689 9.284928 10.719479 8.994742 7.711610 32 H 1.094934 2.821457 2.624947 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138169 2.571654 34 H 2.758717 1.090160 2.832788 4.230012 3.102871 35 H 2.161141 4.167660 3.546127 1.090867 2.735198 36 H 2.170873 4.236716 2.702659 1.093063 3.439532 37 H 2.163939 4.698977 4.014407 1.093096 2.718687 38 H 3.217230 2.403591 2.737855 3.769072 3.739958 39 H 3.742951 3.874244 2.127765 3.615121 4.931724 40 H 5.151447 5.082649 3.426008 5.639119 6.461141 41 H 5.616615 5.716585 3.426120 5.377875 7.018629 42 H 5.077137 2.872911 3.899651 6.379144 5.602047 43 H 4.946339 5.438189 7.182978 5.796188 3.496994 44 H 6.482405 4.455074 5.010491 7.271748 6.979128 45 H 6.352352 6.865268 8.598270 6.900672 4.858527 46 H 4.548557 5.164715 6.182656 4.602099 3.699439 47 H 8.294706 8.709935 10.413190 8.642031 6.871815 48 H 7.030917 7.466350 8.549196 6.963477 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629997 6.807181 0.000000 19 C 1.384363 2.782145 7.988785 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714439 4.289747 6.801721 4.473762 4.969044 22 C 6.646058 7.284093 1.372708 7.997416 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901080 7.784277 1.469617 9.252398 9.152960 25 C 4.857981 4.332353 7.233955 5.526194 5.056882 26 C 9.115661 9.143701 2.510216 10.480810 10.508670 27 C 8.093057 7.557329 2.478433 9.395449 8.929855 28 C 10.307740 10.134309 3.778592 11.665626 11.512533 29 C 9.412014 8.723532 3.757901 10.697274 10.085678 30 C 10.446905 9.952363 4.270877 11.770305 11.326915 31 C 11.791049 11.168578 5.700055 13.099973 12.533399 32 H 2.737660 3.837110 4.307425 3.962270 4.801890 33 H 4.133946 4.488784 3.596626 5.466075 5.744832 34 H 2.891815 4.132059 4.747532 4.171615 5.127126 35 H 4.570482 3.837356 4.077923 5.591404 4.993603 36 H 3.384780 2.985132 5.339003 4.164550 3.833087 37 H 4.554605 4.616774 4.296735 5.514041 5.563910 38 H 4.020757 2.915577 4.908676 5.078328 4.234399 39 H 3.349589 1.084259 6.596232 3.866306 2.150506 40 H 2.152655 3.865446 8.640534 1.083350 3.409542 41 H 3.840761 2.165719 8.911894 3.398744 1.084071 42 H 3.636460 4.776079 7.073075 4.322435 5.333946 43 H 7.563839 8.323453 2.218187 8.904274 9.574160 44 H 5.746589 4.884028 7.942150 6.309439 5.514160 45 H 9.242902 9.538831 2.743590 10.610023 10.877457 46 H 7.324383 6.592441 2.662021 8.582369 7.954143 47 H 11.242276 11.166726 4.655877 12.608746 12.543523 48 H 9.749139 8.803113 4.626057 10.979839 10.132391 21 22 23 24 25 21 C 0.000000 22 C 6.856606 0.000000 23 C 5.027926 8.836931 0.000000 24 C 7.787363 2.539048 9.789186 0.000000 25 C 2.085868 7.650961 5.590525 7.917852 0.000000 26 C 8.848060 3.031419 11.092072 1.401956 9.051502 27 C 7.923575 3.772246 9.741358 1.401714 7.696958 28 C 9.877278 4.413749 12.193211 2.423510 9.865984 29 C 9.055589 4.954799 10.973652 2.423491 8.635062 30 C 9.976470 5.219106 12.145576 2.801503 9.681201 31 C 11.199232 6.624801 13.414717 4.230701 10.752580 32 H 4.928908 4.214641 4.827458 5.685283 6.023755 33 H 3.209965 3.808732 6.128322 4.610641 3.867728 34 H 2.647307 4.569321 5.117015 6.005581 4.132810 35 H 6.379169 4.855172 5.742110 4.875795 6.502390 36 H 6.126893 5.779574 4.328581 6.383526 6.555511 37 H 6.988800 4.638183 5.938283 5.353315 7.576504 38 H 3.680186 5.649367 5.132899 5.589714 3.148864 39 H 4.686706 7.264712 3.374555 7.403914 4.290623 40 H 4.977140 8.498056 2.161357 9.968080 6.266653 41 H 5.762199 9.422133 2.143135 9.827707 5.533414 42 H 1.081279 6.921023 5.115373 8.175701 3.145668 43 H 7.592570 1.080552 9.807613 2.948251 8.455355 44 H 3.131122 8.473476 6.180159 8.484985 1.081269 45 H 9.019505 2.736431 11.338944 2.163181 9.450053 46 H 7.300034 4.031004 8.831035 2.144392 6.966466 47 H 10.741902 5.077026 13.186272 3.407542 10.790438 48 H 9.367741 5.896310 11.124335 3.407547 8.717527 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807105 6.131721 8.072744 7.510004 8.386004 33 H 5.703793 4.896812 6.796871 6.133141 6.987096 34 H 7.040939 6.451358 8.255402 7.757270 8.577401 35 H 6.207861 4.664906 7.145794 5.849103 6.997485 36 H 7.674467 6.347012 8.729959 7.584163 8.696147 37 H 6.505787 5.547778 7.602127 6.796694 7.734595 38 H 6.919725 5.225743 7.767011 6.298196 7.501564 39 H 8.792646 6.997610 9.675241 8.071273 9.359615 40 H 11.137679 10.219847 12.371574 11.549116 12.566155 41 H 11.208175 9.474966 12.139395 10.552944 11.846588 42 H 9.168312 8.474581 10.278970 9.663472 10.509705 43 H 2.925932 4.318184 4.261151 5.319274 5.301286 44 H 9.617357 8.113435 10.319524 8.928697 10.007998 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302477 3.269920 0.000000 34 H 9.937585 2.607889 1.781051 0.000000 35 H 8.238956 3.058901 4.231621 4.727255 0.000000 36 H 9.973961 2.502295 4.707785 4.531775 1.776983 37 H 9.043450 2.480499 4.849412 4.872996 1.774874 38 H 8.666296 4.031617 2.575999 3.457049 3.462728 39 H 10.507102 4.290943 4.522608 4.588532 3.514742 40 H 13.922597 4.492899 6.144047 4.650467 6.467545 41 H 12.990137 5.778973 6.599614 6.129389 5.550867 42 H 11.779395 4.885491 3.598452 2.547988 6.810841 43 H 6.636511 5.149126 4.649643 5.350333 5.912325 44 H 10.981443 6.956384 4.760065 5.184858 7.099873 45 H 4.581505 6.841121 5.911964 7.062802 6.674333 46 H 4.600254 5.557911 4.405681 5.942667 3.805800 47 H 2.671529 8.953388 7.688193 9.097335 8.165972 48 H 2.673887 8.037979 6.623018 8.282038 6.066590 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969672 4.804738 0.000000 39 H 3.118172 4.670086 2.432359 0.000000 40 H 4.977648 6.169032 6.054523 4.949560 0.000000 41 H 4.493123 6.262731 4.787557 2.503785 4.296846 42 H 6.390156 7.160938 4.508424 5.347949 4.604148 43 H 6.817051 5.601259 6.642731 8.325667 9.336498 44 H 7.238827 8.323604 3.674287 4.678569 7.084057 45 H 7.987607 6.718178 7.449224 9.299777 11.177805 46 H 5.511997 4.933254 4.312641 5.976712 9.459294 47 H 9.717394 8.516779 8.798552 10.733988 13.276851 48 H 7.828223 7.209835 6.383637 8.044732 11.889715 41 42 43 44 45 41 H 0.000000 42 H 6.216129 0.000000 43 H 10.467254 7.585148 0.000000 44 H 5.802071 4.162224 9.279741 0.000000 45 H 11.648125 9.216736 2.267008 10.098616 0.000000 46 H 8.453415 7.915312 4.784090 7.358500 4.293678 47 H 13.191755 11.096572 4.714173 11.250826 2.456485 48 H 10.495477 10.065906 6.340639 8.890874 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757726 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741790868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2312 1077. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3153 597. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000079 -0.000000837 -0.000000362 2 9 0.000000109 -0.000000913 -0.000000201 3 9 0.000000072 0.000000130 -0.000000277 4 8 0.000000042 0.000000450 0.000000212 5 7 -0.000000043 -0.000000498 0.000000710 6 7 0.000000100 0.000000028 -0.000000261 7 7 0.000000052 0.000000395 0.000001543 8 7 0.000000117 -0.000000151 0.000001797 9 7 -0.000000061 0.000001133 0.000000245 10 6 -0.000000049 0.000000050 -0.000000075 11 6 0.000000137 -0.000000286 -0.000000637 12 6 -0.000000021 -0.000000551 0.000000371 13 6 0.000000094 -0.000000021 0.000000068 14 6 0.000000097 0.000000390 -0.000000873 15 6 0.000000258 -0.000000260 -0.000000693 16 6 0.000000085 -0.000000364 -0.000000368 17 6 -0.000000095 0.000000471 -0.000000109 18 6 0.000000089 -0.000000153 -0.000000469 19 6 -0.000000093 -0.000000409 -0.000000404 20 6 0.000000038 0.000000529 -0.000000077 21 6 -0.000000369 -0.000000763 0.000000898 22 6 0.000000082 -0.000000836 -0.000000709 23 6 0.000000040 0.000000055 -0.000000071 24 6 -0.000000049 0.000000024 -0.000000264 25 6 -0.000000633 -0.000000433 0.000001025 26 6 -0.000000126 -0.000000164 -0.000000305 27 6 -0.000000033 0.000000455 0.000000061 28 6 0.000000035 0.000000068 -0.000000105 29 6 -0.000000207 0.000000824 0.000000012 30 6 -0.000000056 0.000000594 0.000000052 31 6 0.000000067 0.000000944 0.000000131 32 1 0.000000088 -0.000000512 -0.000000665 33 1 -0.000000019 -0.000000498 0.000000418 34 1 0.000000002 -0.000000833 0.000000270 35 1 0.000000088 0.000000618 -0.000000768 36 1 0.000000127 0.000000401 -0.000000963 37 1 0.000000205 0.000000198 -0.000001298 38 1 -0.000000140 0.000000386 0.000000504 39 1 -0.000000069 0.000000810 0.000000087 40 1 0.000000121 -0.000000719 -0.000000386 41 1 -0.000000024 0.000000877 0.000000019 42 1 -0.000000097 -0.000001125 0.000000985 43 1 0.000000120 -0.000001094 -0.000000511 44 1 -0.000000296 0.000000289 0.000001845 45 1 0.000000113 -0.000000566 -0.000000408 46 1 0.000000030 0.000000728 -0.000000019 47 1 0.000000060 -0.000000084 -0.000000153 48 1 -0.000000067 0.000001225 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001845 RMS 0.000000520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000056 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= 1.50D-11 DEPred=-7.99D-12 R=-1.88D+00 Trust test=-1.88D+00 RLast= 5.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-6.69740010D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 -0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 0.00000 0.00000 0.00000 0.00000 1.94473 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 -0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 -0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 -0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92267 0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A59 2.25213 -0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 A61 2.08619 -0.00000 0.00000 -0.00000 -0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 0.00000 0.00000 2.12710 A64 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07340 0.00000 0.00000 -0.00000 -0.00000 2.07340 A66 2.00426 -0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A68 2.15643 -0.00000 0.00000 -0.00000 -0.00000 2.15643 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A71 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A72 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07087 -0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 -0.00000 0.00000 -0.00000 -0.00000 2.10384 A75 2.09194 -0.00000 0.00000 0.00000 0.00000 2.09194 A76 2.10118 0.00000 0.00000 -0.00000 -0.00000 2.10118 A77 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 3.12695 -0.00000 0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D5 -2.79238 -0.00000 0.00000 -0.00000 -0.00000 -2.79238 D6 -0.71241 -0.00000 0.00000 -0.00000 -0.00000 -0.71241 D7 1.41114 -0.00000 0.00000 -0.00000 -0.00000 1.41114 D8 3.10118 -0.00000 0.00000 -0.00001 -0.00001 3.10117 D9 0.00208 -0.00000 0.00000 -0.00000 -0.00000 0.00207 D10 -0.99655 -0.00000 0.00000 -0.00001 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.326458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726693 2.571943 2 9 0 -3.562989 -1.071734 1.753726 3 9 0 -7.004180 -1.083841 -1.411520 4 8 0 -0.860875 0.258446 -1.269395 5 7 0 -2.103459 2.031834 0.710596 6 7 0 1.541899 -1.033024 0.241347 7 7 0 -1.798974 2.729509 -0.403068 8 7 0 -3.482918 3.731108 0.711424 9 7 0 8.620920 0.986174 -1.665609 10 6 0 -1.547674 -0.221120 -0.144931 11 6 0 -0.889164 -1.576755 0.259136 12 6 0 -1.407286 0.798723 1.007989 13 6 0 -3.027264 -0.455954 -0.471874 14 6 0 -0.801474 -2.524458 -0.938165 15 6 0 0.471844 -1.400749 0.874603 16 6 0 -3.961824 -0.867185 0.477988 17 6 0 -3.505980 -0.269873 -1.770083 18 6 0 2.641016 -0.979568 1.066899 19 6 0 -5.299323 -1.084677 0.194694 20 6 0 -4.839754 -0.476108 -2.105844 21 6 0 -3.110442 2.639865 1.357022 22 6 0 2.392180 -1.322851 2.372489 23 6 0 -5.716750 -0.880306 -1.111872 24 6 0 3.933580 -0.568407 0.501216 25 6 0 -2.655878 3.736681 -0.357975 26 6 0 5.117457 -0.612715 1.250851 27 6 0 3.990432 -0.117245 -0.824688 28 6 0 6.322812 -0.213598 0.698908 29 6 0 5.191552 0.283486 -1.386929 30 6 0 6.367430 0.238915 -0.627067 31 6 0 7.609993 0.650981 -1.200523 32 1 0 -1.538706 -2.019639 1.021259 33 1 0 -0.345905 1.022479 1.144179 34 1 0 -1.815381 0.405587 1.939305 35 1 0 -0.137763 -2.106971 -1.696573 36 1 0 -1.789390 -2.680573 -1.379116 37 1 0 -0.406947 -3.493539 -0.621796 38 1 0 -1.036874 1.216816 -1.329797 39 1 0 -2.794833 0.038119 -2.528389 40 1 0 -5.988626 -1.401968 0.967892 41 1 0 -5.200503 -0.328860 -3.117470 42 1 0 -3.527717 2.261415 2.279963 43 1 0 3.074638 -1.355112 3.209629 44 1 0 -2.674842 4.499371 -1.124191 45 1 0 5.104028 -0.969959 2.275521 46 1 0 3.073669 -0.085959 -1.403045 47 1 0 7.234563 -0.252416 1.285437 48 1 0 5.227040 0.633168 -2.413325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429020 0.000000 3 F 8.732540 4.675546 0.000000 4 O 4.610881 4.267325 6.289844 0.000000 5 N 5.067322 3.584757 6.182869 2.934159 0.000000 6 N 2.560374 5.324346 8.704597 3.118262 4.785622 7 N 5.929252 4.713063 6.530910 2.781494 1.348967 8 N 7.147320 4.915293 6.331660 4.781019 2.188708 9 N 9.349954 12.820861 15.763670 9.517931 11.034132 10 C 3.857810 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104542 6.358260 2.388550 3.834090 12 C 3.665453 2.949879 6.381481 2.403528 1.446949 13 C 5.007363 2.370545 4.134372 2.416537 2.905295 14 C 3.915886 4.121001 6.385374 2.803176 5.017307 15 C 1.749067 4.142581 7.824175 3.020893 4.294381 16 C 5.218505 1.352190 3.587912 3.733133 3.451367 17 C 6.245470 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242587 9.959078 4.387960 5.630767 19 C 6.522254 2.333582 2.342320 4.862855 4.493588 20 C 7.387961 4.108671 2.352906 4.131669 4.659336 21 C 5.947319 3.760072 6.057393 4.198783 1.342230 22 C 1.712244 5.992492 10.132494 5.132854 5.850348 23 C 7.481949 3.589845 1.337420 4.990099 4.985762 24 C 3.978311 7.617129 11.115702 5.177407 6.576544 25 C 7.068698 5.329445 6.576862 4.018812 2.086508 26 C 4.705983 8.707108 12.419512 6.546069 7.708900 27 C 4.969022 8.038248 11.052609 4.886111 6.641622 28 C 6.079707 9.978883 13.521093 7.463404 8.720330 29 C 6.287104 9.399060 12.272166 6.053620 7.789321 30 C 6.764803 10.295591 13.459755 7.256815 8.761271 31 C 8.190138 11.684642 14.718294 8.480238 9.995513 32 H 2.772008 2.352180 6.055207 3.300943 4.102424 33 H 3.282707 3.886761 7.436452 2.583464 2.072628 34 H 3.387926 2.295876 6.353743 3.350894 2.058493 35 H 4.374440 4.970760 6.948074 2.510093 5.175725 36 H 4.787460 3.943186 5.453864 3.084155 5.164525 37 H 3.825930 4.633448 7.067799 3.834426 5.931539 38 H 5.200572 4.596393 6.395971 0.976267 2.442347 39 H 6.451719 4.489805 4.497198 2.318146 3.865737 40 H 6.925030 2.571051 2.606560 5.835774 5.191504 41 H 8.343607 5.192482 2.594902 4.753176 5.460645 42 H 5.848565 3.374619 6.074831 4.870511 2.131697 43 H 2.448293 6.801327 11.091040 6.176851 6.673025 44 H 8.005502 6.333121 7.070925 4.614868 3.127565 45 H 4.438825 8.683306 12.657643 7.046664 7.962890 46 H 4.892590 7.414997 10.127136 3.951849 5.979563 47 H 6.782687 10.838713 14.515738 8.504368 9.630519 48 H 7.110080 9.876012 12.391710 6.205780 8.090202 6 7 8 9 10 6 N 0.000000 7 N 5.072805 0.000000 8 N 6.940224 2.254099 0.000000 9 N 7.604353 10.639898 12.636766 0.000000 10 C 3.217741 2.972541 4.483149 10.352311 0.000000 11 C 2.491190 4.450863 5.924993 10.035684 1.560337 12 C 3.555380 2.423311 3.604869 10.380183 1.545644 13 C 4.660359 3.414763 4.374849 11.797667 1.533370 14 C 3.017784 5.374524 7.003099 10.081430 2.547822 15 C 1.296631 4.883451 6.480951 8.863269 2.551358 16 C 5.511303 4.288402 4.629054 12.897883 2.575567 17 C 5.487197 3.711994 4.708106 12.192223 2.545282 18 C 1.375665 5.969218 7.734300 6.862216 4.425935 19 C 6.841575 5.211313 5.172826 14.195856 3.864704 20 C 6.822385 4.735163 5.242010 13.547022 3.840310 21 C 6.031510 2.196793 1.321494 12.226849 3.589337 22 C 2.312736 6.456866 7.925807 7.773998 4.803506 23 C 7.385289 5.374210 5.438709 14.469248 4.330207 24 C 2.450212 6.675039 8.575224 5.392867 5.530123 25 C 6.382053 1.323146 1.351902 11.680813 4.115543 26 C 3.739035 7.857667 9.650194 4.830780 6.820963 27 C 2.823189 6.465214 8.545199 4.833850 5.580634 28 C 4.872161 8.708596 10.569447 3.508803 7.915597 29 C 4.207666 7.471175 9.567425 3.511695 6.871271 30 C 5.065346 8.540690 10.536429 2.591367 7.943109 31 C 6.460390 9.668758 11.670279 1.162168 9.259466 32 H 3.327431 4.964963 6.078409 10.930333 2.143536 33 H 2.933258 2.723846 4.167110 9.396817 2.156988 34 H 4.027902 3.299636 3.917584 11.056622 2.192822 35 H 2.780316 5.274876 7.146446 9.288866 2.819907 36 H 4.054356 5.497431 6.953277 11.040909 2.762344 37 H 3.255326 6.380588 7.964584 10.132115 3.498197 38 H 3.765679 1.930767 4.058495 9.666383 1.931964 39 H 5.256046 3.571037 4.960647 11.487498 2.702495 40 H 7.574482 6.041674 5.717764 15.035870 4.728089 41 H 7.565545 5.319023 5.838996 13.959547 4.710706 42 H 6.380462 3.225883 2.149958 12.836790 3.995455 43 H 3.356148 7.313536 8.666730 7.746665 5.822781 44 H 7.088934 2.102278 2.147719 11.841872 4.951010 45 H 4.102513 8.277218 9.913732 5.632717 7.117899 46 H 2.438704 5.715720 7.875901 5.656007 4.791444 47 H 5.840026 9.661662 11.448247 3.487802 8.898013 48 H 4.837742 7.602674 9.758312 3.493153 7.195289 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074130 0.000000 15 C 1.504035 2.895963 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839252 4.483236 17 C 3.559972 3.641991 1.396117 3.617954 4.908801 18 C 3.670325 4.422051 5.896727 4.272904 2.218035 19 C 4.437994 4.399613 2.449868 4.856643 5.819668 20 C 4.734101 4.806556 2.440365 4.676207 6.160446 21 C 4.890738 2.532265 3.596647 6.104871 5.421444 22 C 3.911260 4.560579 6.181609 4.754337 2.436683 23 C 5.066585 5.087674 2.796963 5.185879 6.520401 24 C 4.932974 5.536309 7.029431 5.321531 3.579920 25 C 5.633357 3.472238 4.210592 6.555707 6.139632 26 C 6.163796 6.680076 8.326394 6.593960 4.726974 27 C 5.207236 5.773479 7.034718 5.363759 4.112838 28 C 7.352836 7.802227 9.426208 7.666521 5.972774 29 C 6.568496 7.038875 8.302592 6.633423 5.497893 30 C 7.532608 7.964484 9.421636 7.689357 6.300909 31 C 8.906688 9.284971 10.719491 8.994722 7.711610 32 H 1.094934 2.821456 2.624950 2.153531 2.108754 33 H 2.799010 1.093227 3.462237 4.138172 2.571657 34 H 2.758718 1.090160 2.832790 4.230012 3.102876 35 H 2.161141 4.167662 3.546119 1.090867 2.735199 36 H 2.170873 4.236718 2.702656 1.093063 3.439531 37 H 2.163939 4.698977 4.014406 1.093096 2.718685 38 H 3.217230 2.403591 2.737854 3.769074 3.739954 39 H 3.742952 3.874245 2.127766 3.615119 4.931721 40 H 5.151446 5.082649 3.426008 5.639111 6.461143 41 H 5.616614 5.716586 3.426120 5.377869 7.018626 42 H 5.077130 2.872910 3.899635 6.379132 5.602050 43 H 4.946338 5.438186 7.182977 5.796190 3.496994 44 H 6.482403 4.455074 5.010485 7.271746 6.979128 45 H 6.352351 6.865281 8.598273 6.900667 4.858527 46 H 4.548556 5.164756 6.182666 4.602078 3.699439 47 H 8.294704 8.709962 10.413197 8.642018 6.871814 48 H 7.030915 7.466397 8.549208 6.963454 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630003 6.807180 0.000000 19 C 1.384363 2.782145 7.988790 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714425 4.289733 6.801744 4.473748 4.969029 22 C 6.646061 7.284090 1.372708 7.997421 8.548293 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901089 7.784278 1.469616 9.252404 9.152959 25 C 4.857974 4.332344 7.233972 5.526186 5.056872 26 C 9.115669 9.143701 2.510216 10.480817 10.508668 27 C 8.093068 7.557332 2.478432 9.395456 8.929855 28 C 10.307750 10.134310 3.778591 11.665634 11.512533 29 C 9.412027 8.723536 3.757900 10.697282 10.085679 30 C 10.446918 9.952366 4.270877 11.770315 11.326915 31 C 11.791063 11.168583 5.700055 13.099984 12.533401 32 H 2.737662 3.837113 4.307424 3.962272 4.801893 33 H 4.133946 4.488784 3.596645 5.466075 5.744832 34 H 2.891818 4.132062 4.747549 4.171618 5.127128 35 H 4.570473 3.837345 4.077919 5.591393 4.993589 36 H 3.384772 2.985132 5.338998 4.164540 3.833082 37 H 4.554603 4.616772 4.296722 5.514037 5.563907 38 H 4.020756 2.915576 4.908679 5.078328 4.234399 39 H 3.349589 1.084259 6.596229 3.866306 2.150506 40 H 2.152655 3.865446 8.640540 1.083350 3.409542 41 H 3.840761 2.165719 8.911890 3.398744 1.084071 42 H 3.636440 4.776062 7.073101 4.322414 5.333926 43 H 7.563844 8.323450 2.218187 8.904279 9.574158 44 H 5.746583 4.884021 7.942165 6.309433 5.514153 45 H 9.242908 9.538830 2.743590 10.610029 10.877455 46 H 7.324395 6.592444 2.662020 8.582377 7.954143 47 H 11.242286 11.166727 4.655877 12.608754 12.543522 48 H 9.749152 8.803118 4.626057 10.979848 10.132392 21 22 23 24 25 21 C 0.000000 22 C 6.856613 0.000000 23 C 5.027910 8.836932 0.000000 24 C 7.787403 2.539047 9.789188 0.000000 25 C 2.085868 7.650960 5.590515 7.917888 0.000000 26 C 8.848100 3.031419 11.092074 1.401956 9.051536 27 C 7.923630 3.772246 9.741361 1.401714 7.697013 28 C 9.877330 4.413749 12.193214 2.423510 9.866032 29 C 9.055655 4.954799 10.973655 2.423491 8.635130 30 C 9.976534 5.219106 12.145579 2.801503 9.681265 31 C 11.199304 6.624802 13.414722 4.230702 10.752653 32 H 4.928901 4.214641 4.827461 5.685282 6.023751 33 H 3.209969 3.808730 6.128323 4.610673 3.867730 34 H 2.647307 4.569324 5.117019 6.005607 4.132810 35 H 6.379162 4.855175 5.742097 4.875786 6.502386 36 H 6.126882 5.779574 4.328572 6.383516 6.555508 37 H 6.988794 4.638183 5.938279 5.353291 7.576501 38 H 3.680183 5.649358 5.132899 5.589726 3.148862 39 H 4.686695 7.264706 3.374555 7.403912 4.290614 40 H 4.977126 8.498062 2.161358 9.968088 6.266645 41 H 5.762184 9.422129 2.143135 9.827703 5.533403 42 H 1.081279 6.921034 5.115351 8.175744 3.145668 43 H 7.592576 1.080552 9.807615 2.948251 8.455352 44 H 3.131122 8.473474 6.180152 8.485020 1.081269 45 H 9.019533 2.736431 11.338946 2.163181 9.450074 46 H 7.300090 4.031003 8.831037 2.144392 6.966524 47 H 10.741953 5.077026 13.186275 3.407542 10.790484 48 H 9.367815 5.896309 11.124339 3.407547 8.717606 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807103 6.131720 8.072742 7.510002 8.386002 33 H 5.703820 4.896859 6.796906 6.133192 6.987142 34 H 7.040963 6.451394 8.255433 7.757310 8.577439 35 H 6.207854 4.664888 7.145783 5.849082 6.997468 36 H 7.674458 6.346998 8.729947 7.584145 8.696132 37 H 6.505766 5.547744 7.602100 6.796656 7.734561 38 H 6.919734 5.225769 7.767027 6.298227 7.501589 39 H 8.792643 6.997610 9.675239 8.071275 9.359616 40 H 11.137687 10.219855 12.371583 11.549126 12.566165 41 H 11.208171 9.474962 12.139391 10.552940 11.846584 42 H 9.168355 8.474636 10.279025 9.663537 10.509771 43 H 2.925932 4.318183 4.261151 5.319274 5.301286 44 H 9.617389 8.113490 10.319571 8.928767 10.008062 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302527 3.269919 0.000000 34 H 9.937627 2.607887 1.781051 0.000000 35 H 8.238937 3.058901 4.231626 4.727257 0.000000 36 H 9.973944 2.502294 4.707788 4.531774 1.776983 37 H 9.043412 2.480501 4.849414 4.872997 1.774873 38 H 8.666325 4.031617 2.575998 3.457050 3.462728 39 H 10.507104 4.290946 4.522607 4.588535 3.514733 40 H 13.922610 4.492900 6.144048 4.650470 6.467534 41 H 12.990134 5.778976 6.599614 6.129391 5.550852 42 H 11.779468 4.885481 3.598458 2.547988 6.810831 43 H 6.636512 5.149126 4.649638 5.350334 5.912328 44 H 10.981520 6.956382 4.760066 5.184858 7.099870 45 H 4.581505 6.841119 5.911980 7.062817 6.674331 46 H 4.600254 5.557910 4.405732 5.942704 3.805777 47 H 2.671529 8.953386 7.688225 9.097363 8.165963 48 H 2.673887 8.037977 6.623074 8.282082 6.066565 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969680 4.804739 0.000000 39 H 3.118178 4.670086 2.432359 0.000000 40 H 4.977636 6.169028 6.054523 4.949560 0.000000 41 H 4.493119 6.262728 4.787557 2.503785 4.296846 42 H 6.390140 7.160929 4.508420 5.347935 4.604126 43 H 6.817052 5.601260 6.642720 8.325661 9.336505 44 H 7.238827 8.323602 3.674286 4.678562 7.084051 45 H 7.987602 6.718165 7.449227 9.299773 11.177812 46 H 5.511981 4.933217 4.312673 5.976714 9.459302 47 H 9.717382 8.516753 8.798566 10.733987 13.276861 48 H 7.828203 7.209792 6.383674 8.044736 11.889725 41 42 43 44 45 41 H 0.000000 42 H 6.216110 0.000000 43 H 10.467251 7.585160 0.000000 44 H 5.802064 4.162224 9.279736 0.000000 45 H 11.648121 9.216769 2.267007 10.098635 0.000000 46 H 8.453412 7.915365 4.784090 7.358559 4.293677 47 H 13.191751 11.096626 4.714173 11.250871 2.456485 48 H 10.495474 10.065978 6.340639 8.890958 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757733 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1737665652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2260. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2310 2045. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2260. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1473 492. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000240 -0.000001089 -0.000000983 2 9 0.000000051 -0.000000857 -0.000000415 3 9 0.000000012 0.000000123 -0.000000246 4 8 -0.000000123 0.000000399 0.000000101 5 7 -0.000000017 -0.000000294 0.000000880 6 7 -0.000000153 -0.000000096 -0.000000509 7 7 -0.000000588 -0.000000370 0.000000632 8 7 -0.000000663 -0.000000828 0.000001101 9 7 -0.000000210 0.000001109 0.000000347 10 6 0.000000069 -0.000000106 0.000000023 11 6 0.000000117 -0.000000062 -0.000000420 12 6 -0.000000057 -0.000000399 0.000000381 13 6 -0.000000027 0.000000024 -0.000000239 14 6 0.000000147 0.000000240 -0.000000915 15 6 -0.000000110 -0.000000307 -0.000000321 16 6 0.000000047 -0.000000471 -0.000000041 17 6 0.000000008 0.000000457 0.000000027 18 6 0.000000149 -0.000000374 -0.000000191 19 6 0.000000165 -0.000000373 -0.000000192 20 6 -0.000000032 0.000000511 -0.000000051 21 6 0.000000081 -0.000000576 0.000001346 22 6 0.000000099 -0.000000679 -0.000000273 23 6 0.000000005 0.000000125 -0.000000348 24 6 0.000000105 0.000000026 -0.000000201 25 6 0.000000371 0.000000445 0.000002122 26 6 0.000000261 -0.000000192 -0.000000229 27 6 0.000000000 0.000000636 -0.000000260 28 6 -0.000000027 0.000000079 -0.000000089 29 6 0.000000022 0.000000842 0.000000055 30 6 -0.000000091 0.000000581 0.000000064 31 6 0.000000109 0.000000962 0.000000050 32 1 0.000000176 -0.000000446 -0.000000765 33 1 -0.000000079 -0.000000418 0.000000443 34 1 -0.000000010 -0.000000851 0.000000189 35 1 0.000000096 0.000000651 -0.000000773 36 1 0.000000124 0.000000432 -0.000000951 37 1 0.000000165 0.000000225 -0.000001284 38 1 -0.000000079 0.000000496 0.000000527 39 1 -0.000000025 0.000000784 0.000000110 40 1 0.000000066 -0.000000726 -0.000000393 41 1 -0.000000046 0.000000881 -0.000000014 42 1 -0.000000117 -0.000001046 0.000000983 43 1 0.000000144 -0.000001004 -0.000000538 44 1 -0.000000294 0.000000237 0.000001765 45 1 0.000000070 -0.000000577 -0.000000411 46 1 -0.000000092 0.000000702 -0.000000082 47 1 0.000000027 -0.000000061 -0.000000188 48 1 -0.000000089 0.000001239 0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002122 RMS 0.000000527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000429 RMS 0.000000071 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= 1.00D-11 DEPred=-1.33D-11 R=-7.54D-01 Trust test=-7.54D-01 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.15438131D-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= 2.34390891D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 -0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.403619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726758 2.571929 2 9 0 -3.562982 -1.071718 1.753736 3 9 0 -7.004197 -1.083809 -1.411485 4 8 0 -0.860877 0.258410 -1.269417 5 7 0 -2.103426 2.031829 0.710570 6 7 0 1.541890 -1.033040 0.241346 7 7 0 -1.798946 2.729486 -0.403108 8 7 0 -3.482852 3.731130 0.711404 9 7 0 8.620890 0.986270 -1.665575 10 6 0 -1.547672 -0.221140 -0.144943 11 6 0 -0.889173 -1.576777 0.259133 12 6 0 -1.407266 0.798712 1.007968 13 6 0 -3.027267 -0.455961 -0.471873 14 6 0 -0.801492 -2.524488 -0.938163 15 6 0 0.471837 -1.400780 0.874598 16 6 0 -3.961824 -0.867174 0.477999 17 6 0 -3.505990 -0.269886 -1.770080 18 6 0 2.641008 -0.979592 1.066897 19 6 0 -5.299327 -1.084653 0.194716 20 6 0 -4.839768 -0.476108 -2.105830 21 6 0 -3.110384 2.639888 1.357008 22 6 0 2.392177 -1.322900 2.372482 23 6 0 -5.716762 -0.880287 -1.111849 24 6 0 3.933568 -0.568410 0.501220 25 6 0 -2.655825 3.736680 -0.358005 26 6 0 5.117448 -0.612722 1.250852 27 6 0 3.990414 -0.117219 -0.824675 28 6 0 6.322797 -0.213581 0.698917 29 6 0 5.191530 0.283537 -1.386909 30 6 0 6.367409 0.238962 -0.627048 31 6 0 7.609967 0.651054 -1.200496 32 1 0 -1.538717 -2.019651 1.021258 33 1 0 -0.345881 1.022457 1.144152 34 1 0 -1.815362 0.405586 1.939289 35 1 0 -0.137773 -2.107014 -1.696571 36 1 0 -1.789408 -2.680593 -1.379115 37 1 0 -0.406978 -3.493572 -0.621787 38 1 0 -1.036865 1.216782 -1.329824 39 1 0 -2.794844 0.038092 -2.528393 40 1 0 -5.988629 -1.401930 0.967921 41 1 0 -5.200523 -0.328863 -3.117455 42 1 0 -3.527652 2.261455 2.279959 43 1 0 3.074636 -1.355170 3.209620 44 1 0 -2.674786 4.499362 -1.124229 45 1 0 5.104023 -0.969989 2.275515 46 1 0 3.073650 -0.085929 -1.403030 47 1 0 7.234550 -0.252402 1.285443 48 1 0 5.227013 0.633242 -2.413297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.732540 4.675545 0.000000 4 O 4.610900 4.267325 6.289842 0.000000 5 N 5.067352 3.584760 6.182869 2.934160 0.000000 6 N 2.560373 5.324334 8.704597 3.118258 4.785594 7 N 5.929284 4.713062 6.530902 2.781490 1.348967 8 N 7.147348 4.915306 6.331680 4.781024 2.188708 9 N 9.349953 12.820832 15.763665 9.517911 11.034048 10 C 3.857825 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104542 6.358262 2.388551 3.834090 12 C 3.665481 2.949880 6.381479 2.403529 1.446949 13 C 5.007370 2.370545 4.134372 2.416536 2.905297 14 C 3.915873 4.121006 6.385385 2.803172 5.017308 15 C 1.749066 4.142576 7.824176 3.020900 4.294379 16 C 5.218508 1.352190 3.587912 3.733132 3.451369 17 C 6.245477 3.614341 3.609503 2.743425 3.663155 18 C 2.536987 6.242574 9.959077 4.387962 5.630744 19 C 6.522254 2.333582 2.342320 4.862854 4.493589 20 C 7.387966 4.108672 2.352906 4.131668 4.659337 21 C 5.947346 3.760087 6.057413 4.198789 1.342230 22 C 1.712244 5.992484 10.132493 5.132867 5.850350 23 C 7.481951 3.589845 1.337420 4.990098 4.985762 24 C 3.978311 7.617111 11.115700 5.177402 6.576501 25 C 7.068728 5.329454 6.576874 4.018815 2.086508 26 C 4.705983 8.707091 12.419510 6.546067 7.708863 27 C 4.969022 8.038225 11.052606 4.886094 6.641556 28 C 6.079707 9.978862 13.521090 7.463397 8.720277 29 C 6.287104 9.399034 12.272163 6.053599 7.789244 30 C 6.764803 10.295567 13.459752 7.256799 8.761201 31 C 8.190137 11.684615 14.718290 8.480219 9.995435 32 H 2.772004 2.352179 6.055205 3.300942 4.102427 33 H 3.282741 3.886760 7.436451 2.583467 2.072628 34 H 3.387952 2.295874 6.353739 3.350895 2.058493 35 H 4.374425 4.970766 6.948093 2.510093 5.175726 36 H 4.787449 3.943196 5.453878 3.084143 5.164524 37 H 3.825907 4.633448 7.067805 3.834425 5.931540 38 H 5.200596 4.596394 6.395970 0.976268 2.442347 39 H 6.451728 4.489804 4.497199 2.318143 3.865738 40 H 6.925028 2.571052 2.606559 5.835774 5.191506 41 H 8.343612 5.192482 2.594902 4.753174 5.460646 42 H 5.848588 3.374642 6.074859 4.870519 2.131697 43 H 2.448293 6.801318 11.091038 6.176866 6.673031 44 H 8.005532 6.333128 7.070935 4.614870 3.127565 45 H 4.438826 8.683293 12.657642 7.046668 7.962869 46 H 4.892589 7.414974 10.127133 3.951825 5.979491 47 H 6.782688 10.838694 14.515735 8.504362 9.630471 48 H 7.110079 9.875984 12.391706 6.205752 8.090113 6 7 8 9 10 6 N 0.000000 7 N 5.072781 0.000000 8 N 6.940194 2.254099 0.000000 9 N 7.604354 10.639813 12.636647 0.000000 10 C 3.217731 2.972537 4.483156 10.352285 0.000000 11 C 2.491191 4.450860 5.924998 10.035686 1.560337 12 C 3.555354 2.423311 3.604869 10.380121 1.545644 13 C 4.660353 3.414758 4.374864 11.797649 1.533371 14 C 3.017797 5.374518 7.003108 10.081460 2.547822 15 C 1.296632 4.883450 6.480949 8.863270 2.551359 16 C 5.511296 4.288398 4.629071 12.897863 2.575568 17 C 5.487196 3.711986 4.708124 12.192213 2.545282 18 C 1.375665 5.969202 7.734270 6.862216 4.425929 19 C 6.841571 5.211306 5.172844 14.195839 3.864705 20 C 6.822387 4.735155 5.242030 13.547018 3.840311 21 C 6.031479 2.196794 1.321494 12.226743 3.589345 22 C 2.312737 6.456876 7.925803 7.773997 4.803510 23 C 7.385288 5.374202 5.438729 14.469240 4.330207 24 C 2.450213 6.675002 8.575168 5.392867 5.530110 25 C 6.382025 1.323146 1.351902 11.680702 4.115548 26 C 3.739035 7.857636 9.650140 4.830780 6.820953 27 C 2.823190 6.465148 8.545117 4.833850 5.580612 28 C 4.872162 8.708549 10.569373 3.508802 7.915582 29 C 4.207667 7.471096 9.567325 3.511695 6.871246 30 C 5.065347 8.540622 10.536334 2.591367 7.943087 31 C 6.460390 9.668679 11.670169 1.162167 9.259442 32 H 3.327432 4.964961 6.078417 10.930336 2.143536 33 H 2.933224 2.723850 4.167105 9.396747 2.156988 34 H 4.027877 3.299636 3.917584 11.056563 2.192821 35 H 2.780325 5.274872 7.146455 9.288894 2.819909 36 H 4.054364 5.497420 6.953288 11.040935 2.762341 37 H 3.255350 6.380584 7.964591 10.132171 3.498196 38 H 3.765667 1.930762 4.058498 9.666338 1.931964 39 H 5.256047 3.571029 4.960662 11.487492 2.702494 40 H 7.574477 6.041668 5.717782 15.035852 4.728090 41 H 7.565549 5.319014 5.839016 13.959548 4.710706 42 H 6.380431 3.225884 2.149958 12.836683 3.995466 43 H 3.356149 7.313551 8.666729 7.746664 5.822787 44 H 7.088908 2.102278 2.147719 11.841755 4.951012 45 H 4.102513 8.277205 9.913696 5.632716 7.117895 46 H 2.438704 5.715645 7.875816 5.656007 4.791417 47 H 5.840027 9.661620 11.448176 3.487801 8.898000 48 H 4.837743 7.602579 9.758197 3.493153 7.195259 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522310 2.527556 0.000000 14 C 1.529497 3.898468 3.074135 0.000000 15 C 1.504035 2.895960 3.866445 2.483987 0.000000 16 C 3.161112 3.095450 1.394543 3.839259 4.483233 17 C 3.559972 3.641991 1.396117 3.617959 4.908804 18 C 3.670326 4.422031 5.896723 4.272912 2.218035 19 C 4.437995 4.399612 2.449868 4.856652 5.819666 20 C 4.734102 4.806555 2.440365 4.676215 6.160448 21 C 4.890744 2.532265 3.596664 6.104881 5.421441 22 C 3.911260 4.560581 6.181611 4.754336 2.436683 23 C 5.066587 5.087673 2.796963 5.185889 6.520402 24 C 4.932975 5.536274 7.029423 5.321547 3.579921 25 C 5.633360 3.472238 4.210603 6.555712 6.139631 26 C 6.163797 6.680047 8.326388 6.593973 4.726976 27 C 5.207237 5.773427 7.034704 5.363785 4.112839 28 C 7.352838 7.802187 9.426198 7.666539 5.972775 29 C 6.568498 7.038817 8.302576 6.633452 5.497894 30 C 7.532610 7.964432 9.421621 7.689382 6.300910 31 C 8.906690 9.284913 10.719474 8.994750 7.711611 32 H 1.094934 2.821458 2.624947 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138168 2.571653 34 H 2.758717 1.090160 2.832787 4.230012 3.102870 35 H 2.161141 4.167660 3.546129 1.090867 2.735197 36 H 2.170873 4.236716 2.702659 1.093063 3.439532 37 H 2.163939 4.698977 4.014407 1.093096 2.718688 38 H 3.217230 2.403591 2.737855 3.769072 3.739959 39 H 3.742951 3.874244 2.127765 3.615121 4.931725 40 H 5.151447 5.082649 3.426008 5.639121 6.461141 41 H 5.616616 5.716585 3.426120 5.377876 7.018630 42 H 5.077140 2.872911 3.899657 6.379147 5.602047 43 H 4.946339 5.438192 7.182980 5.796187 3.496995 44 H 6.482405 4.455074 5.010493 7.271748 6.979128 45 H 6.352352 6.865265 8.598269 6.900674 4.858528 46 H 4.548557 5.164698 6.182650 4.602107 3.699439 47 H 8.294706 8.709926 10.413188 8.642035 6.871816 48 H 7.030917 7.466331 8.549189 6.963487 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629995 6.807181 0.000000 19 C 1.384363 2.782145 7.988784 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714443 4.289751 6.801714 4.473767 4.969048 22 C 6.646058 7.284095 1.372708 7.997416 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901077 7.784276 1.469617 9.252395 9.152959 25 C 4.857984 4.332356 7.233948 5.526197 5.056885 26 C 9.115658 9.143700 2.510216 10.480808 10.508669 27 C 8.093052 7.557326 2.478433 9.395445 8.929853 28 C 10.307736 10.134307 3.778592 11.665623 11.512532 29 C 9.412008 8.723528 3.757901 10.697269 10.085675 30 C 10.446901 9.952360 4.270877 11.770301 11.326912 31 C 11.791044 11.168574 5.700056 13.099968 12.533396 32 H 2.737659 3.837109 4.307425 3.962270 4.801889 33 H 4.133946 4.488785 3.596620 5.466074 5.744832 34 H 2.891814 4.132058 4.747528 4.171614 5.127124 35 H 4.570484 3.837359 4.077924 5.591407 4.993606 36 H 3.384782 2.985132 5.339005 4.164553 3.833088 37 H 4.554605 4.616774 4.296740 5.514041 5.563910 38 H 4.020757 2.915576 4.908674 5.078327 4.234399 39 H 3.349589 1.084259 6.596232 3.866306 2.150506 40 H 2.152655 3.865446 8.640533 1.083350 3.409542 41 H 3.840761 2.165719 8.911894 3.398744 1.084071 42 H 3.636466 4.776084 7.073067 4.322443 5.333952 43 H 7.563840 8.323455 2.218187 8.904274 9.574161 44 H 5.746591 4.884030 7.942144 6.309441 5.514162 45 H 9.242901 9.538831 2.743591 10.610022 10.877457 46 H 7.324378 6.592437 2.662021 8.582365 7.954140 47 H 11.242273 11.166724 4.655877 12.608743 12.543522 48 H 9.749132 8.803108 4.626058 10.979833 10.132387 21 22 23 24 25 21 C 0.000000 22 C 6.856606 0.000000 23 C 5.027931 8.836931 0.000000 24 C 7.787349 2.539048 9.789184 0.000000 25 C 2.085868 7.650962 5.590528 7.917838 0.000000 26 C 8.848048 3.031420 11.092071 1.401956 9.051490 27 C 7.923554 3.772246 9.741355 1.401714 7.696935 28 C 9.877260 4.413750 12.193209 2.423510 9.865966 29 C 9.055564 4.954799 10.973649 2.423491 8.635034 30 C 9.976447 5.219106 12.145573 2.801503 9.681176 31 C 11.199205 6.624802 13.414714 4.230702 10.752551 32 H 4.928911 4.214641 4.827458 5.685284 6.023756 33 H 3.209963 3.808734 6.128322 4.610630 3.867728 34 H 2.647307 4.569322 5.117014 6.005573 4.132810 35 H 6.379172 4.855170 5.742114 4.875799 6.502392 36 H 6.126896 5.779573 4.328584 6.383529 6.555511 37 H 6.988802 4.638183 5.938284 5.353323 7.576505 38 H 3.680187 5.649370 5.132898 5.589708 3.148865 39 H 4.686710 7.264713 3.374555 7.403913 4.290625 40 H 4.977145 8.498056 2.161357 9.968078 6.266656 41 H 5.762203 9.422134 2.143135 9.827707 5.533417 42 H 1.081279 6.921022 5.115380 8.175687 3.145668 43 H 7.592571 1.080552 9.807614 2.948251 8.455357 44 H 3.131122 8.473478 6.180161 8.484972 1.081269 45 H 9.019498 2.736431 11.338944 2.163181 9.450047 46 H 7.300011 4.031004 8.831032 2.144392 6.966441 47 H 10.741886 5.077026 13.186270 3.407542 10.790422 48 H 9.367711 5.896310 11.124331 3.407547 8.717493 26 27 28 29 30 26 C 0.000000 27 C 2.413202 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807106 6.131722 8.072745 7.510004 8.386005 33 H 5.703784 4.896794 6.796859 6.133122 6.987080 34 H 7.040933 6.451345 8.255393 7.757255 8.577388 35 H 6.207863 4.664913 7.145798 5.849110 6.997491 36 H 7.674469 6.347018 8.729963 7.584169 8.696153 37 H 6.505794 5.547791 7.602137 6.796709 7.734608 38 H 6.919721 5.225731 7.767004 6.298183 7.501553 39 H 8.792645 6.997607 9.675239 8.071269 9.359612 40 H 11.137677 10.219843 12.371571 11.549111 12.566151 41 H 11.208176 9.474965 12.139394 10.552942 11.846586 42 H 9.168299 8.474560 10.278952 9.663447 10.509682 43 H 2.925932 4.318184 4.261151 5.319274 5.301286 44 H 9.617345 8.113411 10.319506 8.928667 10.007972 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390828 1.084403 3.871878 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786076 0.000000 33 H 8.302459 3.269921 0.000000 34 H 9.937571 2.607889 1.781051 0.000000 35 H 8.238963 3.058901 4.231620 4.727255 0.000000 36 H 9.973968 2.502296 4.707783 4.531775 1.776983 37 H 9.043464 2.480499 4.849412 4.872996 1.774874 38 H 8.666284 4.031617 2.576000 3.457049 3.462728 39 H 10.507098 4.290942 4.522608 4.588531 3.514745 40 H 13.922593 4.492899 6.144047 4.650466 6.467548 41 H 12.990135 5.778973 6.599614 6.129388 5.550870 42 H 11.779368 4.885495 3.598450 2.547989 6.810844 43 H 6.636512 5.149126 4.649646 5.350335 5.912323 44 H 10.981413 6.956385 4.760065 5.184858 7.099874 45 H 4.581505 6.841122 5.911960 7.062799 6.674333 46 H 4.600254 5.557912 4.405661 5.942652 3.805809 47 H 2.671529 8.953389 7.688183 9.097327 8.165975 48 H 2.673887 8.037980 6.622996 8.282021 6.066599 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969670 4.804738 0.000000 39 H 3.118170 4.670086 2.432359 0.000000 40 H 4.977651 6.169033 6.054523 4.949560 0.000000 41 H 4.493123 6.262732 4.787556 2.503785 4.296846 42 H 6.390161 7.160941 4.508425 5.347954 4.604155 43 H 6.817050 5.601257 6.642735 8.325670 9.336498 44 H 7.238826 8.323605 3.674287 4.678570 7.084059 45 H 7.987608 6.718181 7.449224 9.299777 11.177804 46 H 5.512004 4.933269 4.312626 5.976708 9.459290 47 H 9.717397 8.516787 8.798547 10.733987 13.276848 48 H 7.828231 7.209852 6.383620 8.044727 11.889709 41 42 43 44 45 41 H 0.000000 42 H 6.216135 0.000000 43 H 10.467256 7.585148 0.000000 44 H 5.802073 4.162224 9.279744 0.000000 45 H 11.648125 9.216728 2.267008 10.098610 0.000000 46 H 8.453413 7.915290 4.784090 7.358474 4.293678 47 H 13.191755 11.096555 4.714174 11.250810 2.456485 48 H 10.495475 10.065878 6.340639 8.890838 4.956857 46 47 48 46 H 0.000000 47 H 4.956682 0.000000 48 H 2.484919 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757722 0.0628117 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1743049596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 2345 2258. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3094 360. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000061 -0.000000729 -0.000000212 2 9 0.000000124 -0.000000916 -0.000000180 3 9 0.000000043 0.000000125 -0.000000297 4 8 0.000000077 0.000000466 0.000000248 5 7 -0.000000173 -0.000000520 0.000000766 6 7 0.000000217 0.000000113 -0.000000277 7 7 0.000000315 0.000000592 0.000001825 8 7 0.000000381 0.000000007 0.000002100 9 7 -0.000000008 0.000001144 0.000000209 10 6 -0.000000127 0.000000055 -0.000000089 11 6 0.000000106 -0.000000302 -0.000000722 12 6 -0.000000003 -0.000000605 0.000000383 13 6 0.000000056 -0.000000048 0.000000162 14 6 0.000000074 0.000000430 -0.000000871 15 6 0.000000284 -0.000000328 -0.000000705 16 6 0.000000124 -0.000000314 -0.000000532 17 6 -0.000000046 0.000000469 -0.000000038 18 6 0.000000125 -0.000000100 -0.000000488 19 6 -0.000000112 -0.000000415 -0.000000437 20 6 0.000000056 0.000000540 -0.000000110 21 6 -0.000000454 -0.000000874 0.000000741 22 6 0.000000035 -0.000000909 -0.000000810 23 6 0.000000053 0.000000023 0.000000064 24 6 -0.000000068 0.000000037 -0.000000308 25 6 -0.000000997 -0.000000658 0.000000625 26 6 -0.000000241 -0.000000158 -0.000000348 27 6 -0.000000010 0.000000410 0.000000176 28 6 0.000000067 0.000000091 -0.000000157 29 6 -0.000000216 0.000000820 0.000000014 30 6 -0.000000075 0.000000595 0.000000054 31 6 -0.000000016 0.000000909 0.000000190 32 1 0.000000081 -0.000000526 -0.000000645 33 1 -0.000000016 -0.000000513 0.000000414 34 1 0.000000027 -0.000000816 0.000000255 35 1 0.000000086 0.000000606 -0.000000764 36 1 0.000000139 0.000000391 -0.000000962 37 1 0.000000227 0.000000178 -0.000001300 38 1 -0.000000138 0.000000366 0.000000492 39 1 -0.000000087 0.000000813 0.000000070 40 1 0.000000133 -0.000000714 -0.000000399 41 1 -0.000000031 0.000000879 0.000000000 42 1 -0.000000061 -0.000001121 0.000000917 43 1 0.000000103 -0.000001114 -0.000000522 44 1 -0.000000292 0.000000325 0.000001843 45 1 0.000000122 -0.000000565 -0.000000405 46 1 0.000000049 0.000000734 -0.000000012 47 1 0.000000060 -0.000000088 -0.000000155 48 1 -0.000000057 0.000001216 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002100 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000581 RMS 0.000000091 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= 2.50D-11 DEPred=-2.40D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-1.95369932D-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= 2.34390883D-03 Quartic linear search produced a step of -0.75224. Iteration 1 RMS(Cart)= 0.00003794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 -0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 -0.00000 0.00000 2.55527 R4 2.52736 0.00000 -0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 -0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 -0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 -0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 -0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 -0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 -0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 -0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 -0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 -0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 -0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 -0.00000 0.00000 2.06913 R22 2.06590 0.00000 -0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 -0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 -0.00000 0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 -0.00000 0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 -0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 -0.00000 0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 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1.56185 A2 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 -0.00000 0.00000 2.09652 A4 1.90991 -0.00000 -0.00000 0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 -0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 0.00000 0.00000 -0.00000 0.00000 1.79196 A8 1.78997 -0.00000 -0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 -0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 -0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 0.00000 0.00000 -0.00000 0.00000 1.93266 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 -0.00000 0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 -0.00000 -0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 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-0.00000 0.00000 -0.00135 D100 3.13837 0.00000 0.00000 -0.00000 -0.00000 3.13837 D101 -3.13561 -0.00000 -0.00000 0.00000 -0.00000 -3.13561 D102 0.01473 -0.00000 -0.00000 0.00000 -0.00000 0.01473 D103 0.00511 -0.00000 -0.00000 0.00000 -0.00000 0.00511 D104 -3.12773 0.00000 -0.00000 0.00000 -0.00000 -3.12773 D105 3.13649 0.00000 0.00000 -0.00000 0.00000 3.13649 D106 -0.00312 0.00000 0.00000 -0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 -0.00000 0.00000 -0.00426 D108 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 -0.00000 -0.00000 0.00000 0.00000 3.13049 D112 -0.00704 -0.00000 0.00000 -0.00000 0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 -0.00000 -0.00000 0.00000 0.00000 -3.13964 D115 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 D116 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14094 0.00000 0.00000 -0.00000 0.00000 -3.14094 D119 3.13648 -0.00000 -0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 0.00000 0.00000 -0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 -0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 -0.00000 0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.727523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726691 2.571944 2 9 0 -3.562991 -1.071728 1.753727 3 9 0 -7.004179 -1.083838 -1.411523 4 8 0 -0.860874 0.258446 -1.269393 5 7 0 -2.103460 2.031834 0.710598 6 7 0 1.541900 -1.033030 0.241346 7 7 0 -1.798976 2.729508 -0.403068 8 7 0 -3.482925 3.731103 0.711422 9 7 0 8.620920 0.986179 -1.665609 10 6 0 -1.547674 -0.221120 -0.144929 11 6 0 -0.889164 -1.576756 0.259138 12 6 0 -1.407286 0.798724 1.007991 13 6 0 -3.027263 -0.455953 -0.471873 14 6 0 -0.801476 -2.524457 -0.938164 15 6 0 0.471844 -1.400751 0.874604 16 6 0 -3.961825 -0.867181 0.477989 17 6 0 -3.505978 -0.269875 -1.770084 18 6 0 2.641017 -0.979571 1.066899 19 6 0 -5.299323 -1.084672 0.194693 20 6 0 -4.839751 -0.476110 -2.105846 21 6 0 -3.110445 2.639862 1.357022 22 6 0 2.392181 -1.322848 2.372491 23 6 0 -5.716748 -0.880304 -1.111874 24 6 0 3.933581 -0.568411 0.501215 25 6 0 -2.655881 3.736680 -0.357973 26 6 0 5.117459 -0.612720 1.250849 27 6 0 3.990432 -0.117246 -0.824688 28 6 0 6.322814 -0.213602 0.698906 29 6 0 5.191552 0.283488 -1.386929 30 6 0 6.367431 0.238915 -0.627068 31 6 0 7.609993 0.650983 -1.200523 32 1 0 -1.538706 -2.019639 1.021261 33 1 0 -0.345904 1.022482 1.144179 34 1 0 -1.815379 0.405588 1.939308 35 1 0 -0.137767 -2.106969 -1.696573 36 1 0 -1.789392 -2.680575 -1.379112 37 1 0 -0.406945 -3.493537 -0.621796 38 1 0 -1.036874 1.216816 -1.329795 39 1 0 -2.794829 0.038114 -2.528389 40 1 0 -5.988628 -1.401961 0.967891 41 1 0 -5.200498 -0.328864 -3.117473 42 1 0 -3.527721 2.261411 2.279962 43 1 0 3.074638 -1.355105 3.209631 44 1 0 -2.674846 4.499369 -1.124190 45 1 0 5.104031 -0.969967 2.275518 46 1 0 3.073668 -0.085958 -1.403045 47 1 0 7.234565 -0.252421 1.285434 48 1 0 5.227039 0.633173 -2.413324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429024 0.000000 3 F 8.732542 4.675546 0.000000 4 O 4.610879 4.267325 6.289843 0.000000 5 N 5.067321 3.584752 6.182867 2.934159 0.000000 6 N 2.560373 5.324350 8.704597 3.118263 4.785628 7 N 5.929251 4.713057 6.530905 2.781493 1.348967 8 N 7.147320 4.915282 6.331649 4.781018 2.188708 9 N 9.349954 12.820863 15.763668 9.517930 11.034132 10 C 3.857809 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104545 6.358260 2.388550 3.834090 12 C 3.665451 2.949878 6.381481 2.403527 1.446949 13 C 5.007363 2.370545 4.134372 2.416537 2.905294 14 C 3.915888 4.121004 6.385372 2.803175 5.017307 15 C 1.749067 4.142585 7.824176 3.020893 4.294383 16 C 5.218507 1.352190 3.587912 3.733132 3.451364 17 C 6.245469 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242591 9.959079 4.387959 5.630770 19 C 6.522257 2.333582 2.342320 4.862854 4.493585 20 C 7.387961 4.108671 2.352906 4.131669 4.659337 21 C 5.947318 3.760063 6.057387 4.198782 1.342230 22 C 1.712244 5.992496 10.132495 5.132852 5.850347 23 C 7.481951 3.589845 1.337420 4.990099 4.985760 24 C 3.978311 7.617133 11.115702 5.177407 6.576548 25 C 7.068697 5.329438 6.576857 4.018812 2.086508 26 C 4.705983 8.707112 12.419512 6.546069 7.708905 27 C 4.969022 8.038250 11.052608 4.886110 6.641624 28 C 6.079707 9.978886 13.521093 7.463404 8.720333 29 C 6.287104 9.399061 12.272165 6.053618 7.789322 30 C 6.764803 10.295594 13.459754 7.256814 8.761273 31 C 8.190138 11.684644 14.718293 8.480237 9.995514 32 H 2.772008 2.352185 6.055209 3.300943 4.102425 33 H 3.282708 3.886761 7.436452 2.583462 2.072628 34 H 3.387924 2.295877 6.353747 3.350894 2.058493 35 H 4.374443 4.970761 6.948069 2.510090 5.175723 36 H 4.787460 3.943187 5.453863 3.084157 5.164525 37 H 3.825932 4.633454 7.067801 3.834425 5.931539 38 H 5.200571 4.596392 6.395969 0.976267 2.442348 39 H 6.451717 4.489805 4.497199 2.318146 3.865740 40 H 6.925034 2.571051 2.606560 5.835773 5.191500 41 H 8.343606 5.192482 2.594902 4.753175 5.460647 42 H 5.848564 3.374608 6.074826 4.870510 2.131697 43 H 2.448293 6.801329 11.091041 6.176848 6.673022 44 H 8.005501 6.333114 7.070918 4.614869 3.127565 45 H 4.438825 8.683311 12.657645 7.046664 7.962895 46 H 4.892589 7.414999 10.127134 3.951847 5.979564 47 H 6.782687 10.838717 14.515738 8.504367 9.630523 48 H 7.110079 9.876013 12.391708 6.205778 8.090202 6 7 8 9 10 6 N 0.000000 7 N 5.072812 0.000000 8 N 6.940231 2.254099 0.000000 9 N 7.604354 10.639898 12.636770 0.000000 10 C 3.217743 2.972540 4.483147 10.352310 0.000000 11 C 2.491190 4.450863 5.924991 10.035685 1.560337 12 C 3.555385 2.423311 3.604869 10.380182 1.545644 13 C 4.660360 3.414760 4.374843 11.797666 1.533370 14 C 3.017782 5.374522 7.003095 10.081432 2.547822 15 C 1.296631 4.883453 6.480953 8.863270 2.551358 16 C 5.511305 4.288397 4.629044 12.897884 2.575567 17 C 5.487196 3.711992 4.708103 12.192220 2.545282 18 C 1.375665 5.969222 7.734306 6.862216 4.425936 19 C 6.841577 5.211307 5.172814 14.195855 3.864704 20 C 6.822385 4.735161 5.242004 13.547019 3.840310 21 C 6.031516 2.196794 1.321494 12.226851 3.589336 22 C 2.312736 6.456866 7.925809 7.773998 4.803505 23 C 7.385290 5.374206 5.438699 14.469247 4.330206 24 C 2.450213 6.675044 8.575230 5.392867 5.530124 25 C 6.382059 1.323146 1.351902 11.680813 4.115543 26 C 3.739035 7.857672 9.650202 4.830780 6.820964 27 C 2.823190 6.465216 8.545203 4.833850 5.580635 28 C 4.872162 8.708600 10.569455 3.508803 7.915598 29 C 4.207667 7.471177 9.567428 3.511695 6.871270 30 C 5.065347 8.540693 10.536435 2.591367 7.943109 31 C 6.460390 9.668759 11.670283 1.162167 9.259466 32 H 3.327431 4.964963 6.078407 10.930334 2.143537 33 H 2.933264 2.723845 4.167111 9.396816 2.156988 34 H 4.027905 3.299636 3.917584 11.056619 2.192823 35 H 2.780316 5.274873 7.146441 9.288870 2.819905 36 H 4.054355 5.497431 6.953273 11.040913 2.762345 37 H 3.255320 6.380587 7.964581 10.132115 3.498196 38 H 3.765683 1.930767 4.058494 9.666382 1.931964 39 H 5.256044 3.571039 4.960647 11.487494 2.702495 40 H 7.574485 6.041667 5.717750 15.035871 4.728089 41 H 7.565543 5.319021 5.838992 13.959543 4.710706 42 H 6.380467 3.225883 2.149958 12.836792 3.995453 43 H 3.356149 7.313534 8.666730 7.746664 5.822780 44 H 7.088941 2.102278 2.147719 11.841874 4.951009 45 H 4.102513 8.277224 9.913741 5.632717 7.117901 46 H 2.438705 5.715722 7.875903 5.656007 4.791443 47 H 5.840027 9.661667 11.448256 3.487802 8.898013 48 H 4.837743 7.602674 9.758314 3.493153 7.195288 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074129 0.000000 15 C 1.504035 2.895964 3.866445 2.483987 0.000000 16 C 3.161113 3.095450 1.394543 3.839252 4.483237 17 C 3.559970 3.641992 1.396117 3.617950 4.908800 18 C 3.670325 4.422053 5.896728 4.272904 2.218035 19 C 4.437995 4.399613 2.449868 4.856643 5.819670 20 C 4.734100 4.806557 2.440365 4.676203 6.160445 21 C 4.890737 2.532265 3.596644 6.104868 5.421446 22 C 3.911260 4.560578 6.181609 4.754339 2.436683 23 C 5.066585 5.087674 2.796963 5.185877 6.520402 24 C 4.932974 5.536311 7.029431 5.321531 3.579921 25 C 5.633357 3.472238 4.210590 6.555706 6.139634 26 C 6.163796 6.680079 8.326395 6.593960 4.726975 27 C 5.207236 5.773480 7.034718 5.363760 4.112839 28 C 7.352837 7.802229 9.426208 7.666521 5.972775 29 C 6.568497 7.038875 8.302591 6.633425 5.497893 30 C 7.532609 7.964485 9.421635 7.689358 6.300910 31 C 8.906689 9.284970 10.719490 8.994724 7.711610 32 H 1.094934 2.821457 2.624951 2.153531 2.108754 33 H 2.799011 1.093227 3.462237 4.138173 2.571660 34 H 2.758719 1.090160 2.832792 4.230013 3.102876 35 H 2.161141 4.167661 3.546115 1.090867 2.735201 36 H 2.170873 4.236718 2.702656 1.093063 3.439531 37 H 2.163939 4.698978 4.014407 1.093096 2.718684 38 H 3.217230 2.403591 2.737853 3.769074 3.739955 39 H 3.742949 3.874247 2.127765 3.615113 4.931719 40 H 5.151448 5.082649 3.426008 5.639113 6.461145 41 H 5.616613 5.716587 3.426120 5.377864 7.018625 42 H 5.077129 2.872910 3.899631 6.379129 5.602052 43 H 4.946339 5.438184 7.182977 5.796192 3.496994 44 H 6.482403 4.455074 5.010483 7.271744 6.979130 45 H 6.352351 6.865285 8.598274 6.900667 4.858527 46 H 4.548557 5.164756 6.182665 4.602079 3.699440 47 H 8.294705 8.709964 10.413198 8.642019 6.871815 48 H 7.030916 7.466396 8.549207 6.963456 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630005 6.807179 0.000000 19 C 1.384363 2.782145 7.988792 0.000000 20 C 2.756790 1.390762 8.141355 2.423641 0.000000 21 C 3.714417 4.289733 6.801749 4.473740 4.969027 22 C 6.646063 7.284089 1.372708 7.997422 8.548292 23 C 2.368036 2.386078 8.637659 1.386769 1.385813 24 C 7.901091 7.784276 1.469617 9.252405 9.152958 25 C 4.857968 4.332344 7.233976 5.526180 5.056870 26 C 9.115671 9.143699 2.510216 10.480819 10.508667 27 C 8.093068 7.557329 2.478433 9.395457 8.929853 28 C 10.307752 10.134309 3.778591 11.665636 11.512531 29 C 9.412027 8.723533 3.757901 10.697282 10.085676 30 C 10.446919 9.952364 4.270877 11.770315 11.326913 31 C 11.791064 11.168580 5.700056 13.099984 12.533398 32 H 2.737665 3.837113 4.307425 3.962275 4.801893 33 H 4.133947 4.488784 3.596649 5.466076 5.744832 34 H 2.891820 4.132065 4.747549 4.171621 5.127132 35 H 4.570472 3.837338 4.077922 5.591390 4.993581 36 H 3.384772 2.985129 5.338999 4.164539 3.833079 37 H 4.554606 4.616770 4.296719 5.514041 5.563905 38 H 4.020754 2.915575 4.908680 5.078326 4.234398 39 H 3.349589 1.084259 6.596226 3.866306 2.150506 40 H 2.152655 3.865446 8.640543 1.083350 3.409542 41 H 3.840761 2.165719 8.911888 3.398744 1.084071 42 H 3.636433 4.776061 7.073105 4.322406 5.333925 43 H 7.563845 8.323448 2.218187 8.904281 9.574157 44 H 5.746577 4.884020 7.942170 6.309426 5.514150 45 H 9.242911 9.538829 2.743590 10.610031 10.877455 46 H 7.324395 6.592442 2.662021 8.582377 7.954140 47 H 11.242288 11.166725 4.655877 12.608756 12.543521 48 H 9.749152 8.803115 4.626058 10.979848 10.132389 21 22 23 24 25 21 C 0.000000 22 C 6.856613 0.000000 23 C 5.027905 8.836933 0.000000 24 C 7.787408 2.539048 9.789188 0.000000 25 C 2.085868 7.650960 5.590511 7.917893 0.000000 26 C 8.848106 3.031420 11.092075 1.401956 9.051542 27 C 7.923633 3.772246 9.741360 1.401714 7.697016 28 C 9.877335 4.413750 12.193214 2.423510 9.866037 29 C 9.055657 4.954799 10.973654 2.423491 8.635131 30 C 9.976537 5.219106 12.145578 2.801503 9.681267 31 C 11.199307 6.624802 13.414721 4.230702 10.752655 32 H 4.928900 4.214642 4.827462 5.685282 6.023751 33 H 3.209970 3.808731 6.128323 4.610676 3.867729 34 H 2.647307 4.569321 5.117022 6.005608 4.132810 35 H 6.379159 4.855179 5.742092 4.875788 6.502383 36 H 6.126880 5.779576 4.328570 6.383517 6.555508 37 H 6.988793 4.638184 5.938280 5.353288 7.576500 38 H 3.680183 5.649357 5.132897 5.589728 3.148863 39 H 4.686697 7.264703 3.374555 7.403909 4.290618 40 H 4.977116 8.498065 2.161358 9.968090 6.266637 41 H 5.762183 9.422127 2.143135 9.827700 5.533404 42 H 1.081279 6.921034 5.115346 8.175749 3.145668 43 H 7.592574 1.080552 9.807616 2.948251 8.455349 44 H 3.131122 8.473474 6.180146 8.485025 1.081269 45 H 9.019541 2.736432 11.338947 2.163181 9.450081 46 H 7.300091 4.031004 8.831036 2.144392 6.966525 47 H 10.741959 5.077026 13.186275 3.407542 10.790489 48 H 9.367815 5.896309 11.124337 3.407547 8.717606 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131720 8.072742 7.510002 8.386003 33 H 5.703824 4.896859 6.796909 6.133192 6.987142 34 H 7.040964 6.451393 8.255433 7.757309 8.577438 35 H 6.207856 4.664891 7.145786 5.849086 6.997472 36 H 7.674458 6.347000 8.729948 7.584148 8.696134 37 H 6.505763 5.547742 7.602098 6.796655 7.734559 38 H 6.919736 5.225769 7.767028 6.298226 7.501589 39 H 8.792641 6.997607 9.675236 8.071271 9.359612 40 H 11.137690 10.219857 12.371586 11.549127 12.566167 41 H 11.208169 9.474959 12.139388 10.552936 11.846581 42 H 9.168361 8.474638 10.279030 9.663540 10.509774 43 H 2.925932 4.318183 4.261151 5.319274 5.301286 44 H 9.617395 8.113493 10.319577 8.928769 10.008066 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302526 3.269921 0.000000 34 H 9.937625 2.607889 1.781051 0.000000 35 H 8.238941 3.058901 4.231626 4.727257 0.000000 36 H 9.973947 2.502292 4.707789 4.531775 1.776983 37 H 9.043411 2.480502 4.849415 4.872999 1.774873 38 H 8.666324 4.031618 2.575996 3.457050 3.462725 39 H 10.507100 4.290945 4.522606 4.588538 3.514723 40 H 13.922611 4.492904 6.144048 4.650472 6.467533 41 H 12.990130 5.778976 6.599613 6.129395 5.550843 42 H 11.779471 4.885479 3.598459 2.547988 6.810827 43 H 6.636512 5.149127 4.649637 5.350330 5.912333 44 H 10.981522 6.956382 4.760065 5.184858 7.099866 45 H 4.581505 6.841120 5.911985 7.062819 6.674333 46 H 4.600254 5.557911 4.405731 5.942703 3.805780 47 H 2.671529 8.953387 7.688228 9.097363 8.165966 48 H 2.673887 8.037978 6.623072 8.282080 6.066569 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969682 4.804738 0.000000 39 H 3.118174 4.670080 2.432359 0.000000 40 H 4.977636 6.169034 6.054521 4.949560 0.000000 41 H 4.493116 6.262724 4.787555 2.503785 4.296846 42 H 6.390136 7.160927 4.508420 5.347937 4.604116 43 H 6.817054 5.601263 6.642718 8.325658 9.336508 44 H 7.238827 8.323601 3.674287 4.678565 7.084042 45 H 7.987601 6.718162 7.449229 9.299771 11.177816 46 H 5.511984 4.933216 4.312672 5.976709 9.459303 47 H 9.717383 8.516751 8.798567 10.733984 13.276864 48 H 7.828207 7.209791 6.383673 8.044731 11.889725 41 42 43 44 45 41 H 0.000000 42 H 6.216109 0.000000 43 H 10.467249 7.585158 0.000000 44 H 5.802062 4.162224 9.279733 0.000000 45 H 11.648119 9.216776 2.267009 10.098643 0.000000 46 H 8.453408 7.915367 4.784089 7.358560 4.293678 47 H 13.191749 11.096632 4.714174 11.250877 2.456485 48 H 10.495469 10.065979 6.340639 8.890958 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757735 0.0628113 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1738393350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1631 1436. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3153 597. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000039 -0.000000978 -0.000000559 2 9 0.000000085 -0.000000871 -0.000000347 3 9 0.000000058 0.000000127 -0.000000238 4 8 -0.000000032 0.000000400 0.000000093 5 7 -0.000000303 -0.000000576 0.000000862 6 7 0.000000241 0.000000203 -0.000000325 7 7 0.000000042 0.000000165 0.000001127 8 7 0.000000034 -0.000000411 0.000001591 9 7 -0.000000035 0.000001146 0.000000251 10 6 0.000000063 -0.000000028 -0.000000063 11 6 0.000000034 -0.000000107 -0.000000539 12 6 0.000000026 -0.000000409 0.000000327 13 6 -0.000000017 -0.000000020 -0.000000154 14 6 0.000000156 0.000000187 -0.000000959 15 6 0.000000232 -0.000000389 -0.000000474 16 6 -0.000000027 -0.000000461 -0.000000135 17 6 -0.000000016 0.000000484 -0.000000001 18 6 -0.000000129 -0.000000301 -0.000000560 19 6 0.000000152 -0.000000373 -0.000000234 20 6 -0.000000053 0.000000505 -0.000000025 21 6 -0.000000128 -0.000000676 0.000001098 22 6 0.000000190 -0.000000746 -0.000000536 23 6 0.000000015 0.000000095 -0.000000302 24 6 0.000000041 0.000000068 -0.000000229 25 6 -0.000000587 -0.000000076 0.000001432 26 6 0.000000030 -0.000000204 -0.000000302 27 6 -0.000000040 0.000000570 -0.000000057 28 6 0.000000004 0.000000106 -0.000000102 29 6 -0.000000049 0.000000806 0.000000100 30 6 0.000000007 0.000000619 -0.000000037 31 6 -0.000000198 0.000000867 0.000000220 32 1 0.000000094 -0.000000428 -0.000000685 33 1 -0.000000007 -0.000000475 0.000000489 34 1 -0.000000044 -0.000000899 0.000000209 35 1 0.000000101 0.000000642 -0.000000740 36 1 0.000000136 0.000000440 -0.000000949 37 1 0.000000160 0.000000218 -0.000001271 38 1 -0.000000098 0.000000448 0.000000563 39 1 -0.000000035 0.000000799 0.000000120 40 1 0.000000075 -0.000000731 -0.000000409 41 1 -0.000000041 0.000000881 -0.000000004 42 1 -0.000000109 -0.000001072 0.000000924 43 1 0.000000126 -0.000001052 -0.000000526 44 1 -0.000000251 0.000000253 0.000001793 45 1 0.000000084 -0.000000582 -0.000000429 46 1 0.000000018 0.000000689 -0.000000019 47 1 0.000000039 -0.000000069 -0.000000182 48 1 -0.000000081 0.000001211 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001793 RMS 0.000000512 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 0.000000036 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= -5.59D-11 DEPred=-2.73D-11 R= 2.05D+00 Trust test= 2.05D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-2.14845707D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390894D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 0.00000 -0.00000 -0.00000 1.95767 A7 1.79196 -0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 -0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89472 -0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 -0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 -0.00000 0.00000 0.00000 0.00000 1.89247 A25 1.94474 -0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 -0.00000 0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 0.00000 -0.00000 -0.00000 1.91982 A31 1.93100 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 -0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 -0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 -0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 -0.00000 0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 0.00000 0.00000 -0.00000 -0.00000 1.92267 A58 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 -0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 A66 2.00426 -0.00000 0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A73 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 0.00000 0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 3.12694 -0.00000 0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D5 -2.79238 0.00000 0.00000 0.00000 0.00000 -2.79238 D6 -0.71241 -0.00000 0.00000 0.00000 0.00000 -0.71241 D7 1.41114 0.00000 0.00000 0.00000 0.00000 1.41114 D8 3.10117 -0.00000 0.00000 0.00001 0.00001 3.10118 D9 0.00208 -0.00000 0.00000 -0.00000 -0.00000 0.00207 D10 -0.99656 -0.00000 0.00000 0.00000 0.00000 -0.99656 D11 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-0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 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 0.000020 0.000004 NO Predicted change in Energy=-6.901347D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740238 -1.726724 2.571936 2 9 0 -3.562985 -1.071728 1.753731 3 9 0 -7.004189 -1.083827 -1.411501 4 8 0 -0.860876 0.258428 -1.269407 5 7 0 -2.103443 2.031831 0.710583 6 7 0 1.541894 -1.033030 0.241346 7 7 0 -1.798959 2.729498 -0.403088 8 7 0 -3.482883 3.731121 0.711414 9 7 0 8.620906 0.986219 -1.665592 10 6 0 -1.547674 -0.221130 -0.144937 11 6 0 -0.889168 -1.576766 0.259134 12 6 0 -1.407277 0.798717 1.007978 13 6 0 -3.027266 -0.455958 -0.471874 14 6 0 -0.801483 -2.524473 -0.938164 15 6 0 0.471840 -1.400764 0.874601 16 6 0 -3.961824 -0.867181 0.477994 17 6 0 -3.505986 -0.269879 -1.770082 18 6 0 2.641011 -0.979579 1.066898 19 6 0 -5.299325 -1.084667 0.194705 20 6 0 -4.839762 -0.476108 -2.105837 21 6 0 -3.110412 2.639877 1.357014 22 6 0 2.392178 -1.322874 2.372486 23 6 0 -5.716756 -0.880298 -1.111860 24 6 0 3.933574 -0.568407 0.501218 25 6 0 -2.655851 3.736681 -0.357990 26 6 0 5.117452 -0.612719 1.250851 27 6 0 3.990423 -0.117230 -0.824681 28 6 0 6.322805 -0.213591 0.698913 29 6 0 5.191541 0.283513 -1.386918 30 6 0 6.367420 0.238938 -0.627057 31 6 0 7.609981 0.651016 -1.200509 32 1 0 -1.538712 -2.019644 1.021259 33 1 0 -0.345893 1.022468 1.144165 34 1 0 -1.815372 0.405586 1.939296 35 1 0 -0.137768 -2.106993 -1.696572 36 1 0 -1.789399 -2.680584 -1.379115 37 1 0 -0.406962 -3.493555 -0.621790 38 1 0 -1.036870 1.216799 -1.329810 39 1 0 -2.794840 0.038106 -2.528391 40 1 0 -5.988627 -1.401952 0.967906 41 1 0 -5.200514 -0.328861 -3.117462 42 1 0 -3.527684 2.261436 2.279961 43 1 0 3.074637 -1.355140 3.209624 44 1 0 -2.674813 4.499367 -1.124210 45 1 0 5.104025 -0.969977 2.275517 46 1 0 3.073659 -0.085941 -1.403037 47 1 0 7.234557 -0.252413 1.285440 48 1 0 5.227027 0.633207 -2.413310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429019 0.000000 3 F 8.732539 4.675545 0.000000 4 O 4.610890 4.267325 6.289843 0.000000 5 N 5.067336 3.584760 6.182870 2.934159 0.000000 6 N 2.560374 5.324339 8.704597 3.118259 4.785607 7 N 5.929267 4.713064 6.530908 2.781492 1.348967 8 N 7.147333 4.915303 6.331674 4.781022 2.188708 9 N 9.349953 12.820847 15.763668 9.517922 11.034091 10 C 3.857817 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104541 6.358261 2.388551 3.834090 12 C 3.665466 2.949880 6.381480 2.403528 1.446949 13 C 5.007366 2.370545 4.134372 2.416537 2.905297 14 C 3.915879 4.121002 6.385380 2.803175 5.017308 15 C 1.749067 4.142577 7.824176 3.020897 4.294379 16 C 5.218505 1.352190 3.587912 3.733133 3.451369 17 C 6.245473 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242580 9.959077 4.387961 5.630754 19 C 6.522253 2.333582 2.342320 4.862854 4.493590 20 C 7.387963 4.108672 2.352906 4.131669 4.659337 21 C 5.947331 3.760082 6.057405 4.198786 1.342230 22 C 1.712244 5.992487 10.132493 5.132861 5.850348 23 C 7.481950 3.589845 1.337420 4.990099 4.985763 24 C 3.978311 7.617120 11.115701 5.177405 6.576522 25 C 7.068711 5.329451 6.576870 4.018813 2.086508 26 C 4.705983 8.707099 12.419511 6.546068 7.708882 27 C 4.969022 8.038236 11.052608 4.886103 6.641588 28 C 6.079707 9.978872 13.521092 7.463401 8.720304 29 C 6.287104 9.399046 12.272166 6.053610 7.789282 30 C 6.764803 10.295579 13.459754 7.256808 8.761236 31 C 8.190137 11.684628 14.718293 8.480229 9.995475 32 H 2.772006 2.352178 6.055206 3.300942 4.102425 33 H 3.282722 3.886760 7.436452 2.583466 2.072628 34 H 3.387938 2.295875 6.353740 3.350894 2.058493 35 H 4.374433 4.970762 6.948084 2.510094 5.175726 36 H 4.787454 3.943190 5.453872 3.084150 5.164525 37 H 3.825918 4.633447 7.067803 3.834426 5.931540 38 H 5.200583 4.596394 6.395971 0.976267 2.442347 39 H 6.451724 4.489805 4.497199 2.318145 3.865737 40 H 6.925028 2.571052 2.606559 5.835774 5.191507 41 H 8.343609 5.192482 2.594902 4.753175 5.460646 42 H 5.848575 3.374633 6.074847 4.870516 2.131697 43 H 2.448293 6.801321 11.091039 6.176859 6.673027 44 H 8.005516 6.333127 7.070933 4.614869 3.127565 45 H 4.438825 8.683299 12.657642 7.046667 7.962880 46 H 4.892589 7.414985 10.127135 3.951837 5.979526 47 H 6.782687 10.838703 14.515737 8.504366 9.630497 48 H 7.110079 9.875998 12.391710 6.205767 8.090157 6 7 8 9 10 6 N 0.000000 7 N 5.072791 0.000000 8 N 6.940207 2.254099 0.000000 9 N 7.604354 10.639856 12.636706 0.000000 10 C 3.217736 2.972540 4.483153 10.352299 0.000000 11 C 2.491190 4.450862 5.924996 10.035685 1.560337 12 C 3.555366 2.423311 3.604869 10.380153 1.545644 13 C 4.660356 3.414762 4.374859 11.797659 1.533371 14 C 3.017791 5.374522 7.003105 10.081444 2.547823 15 C 1.296632 4.883450 6.480949 8.863269 2.551358 16 C 5.511299 4.288402 4.629066 12.897874 2.575567 17 C 5.487197 3.711991 4.708116 12.192220 2.545282 18 C 1.375665 5.969208 7.734283 6.862216 4.425932 19 C 6.841572 5.211312 5.172839 14.195848 3.864704 20 C 6.822387 4.735161 5.242023 13.547022 3.840311 21 C 6.031493 2.196793 1.321494 12.226797 3.589342 22 C 2.312736 6.456869 7.925804 7.773997 4.803508 23 C 7.385289 5.374209 5.438723 14.469245 4.330207 24 C 2.450213 6.675019 8.575194 5.392867 5.530117 25 C 6.382038 1.323146 1.351902 11.680758 4.115546 26 C 3.739035 7.857651 9.650166 4.830780 6.820958 27 C 2.823189 6.465179 8.545156 4.833850 5.580623 28 C 4.872161 8.708572 10.569410 3.508802 7.915590 29 C 4.207666 7.471135 9.567373 3.511695 6.871258 30 C 5.065346 8.540656 10.536381 2.591367 7.943098 31 C 6.460390 9.668718 11.670224 1.162168 9.259455 32 H 3.327431 4.964962 6.078413 10.930334 2.143536 33 H 2.933239 2.723848 4.167107 9.396783 2.156988 34 H 4.027889 3.299636 3.917584 11.056593 2.192821 35 H 2.780321 5.274875 7.146451 9.288880 2.819908 36 H 4.054360 5.497428 6.953284 11.040922 2.762343 37 H 3.255338 6.380586 7.964589 10.132142 3.498197 38 H 3.765672 1.930765 4.058496 9.666362 1.931964 39 H 5.256047 3.571034 4.960655 11.487497 2.702495 40 H 7.574479 6.041674 5.717777 15.035861 4.728089 41 H 7.565548 5.319020 5.839008 13.959550 4.710706 42 H 6.380445 3.225883 2.149958 12.836737 3.995461 43 H 3.356149 7.313542 8.666728 7.746663 5.822785 44 H 7.088919 2.102278 2.147719 11.841814 4.951011 45 H 4.102512 8.277212 9.913714 5.632716 7.117898 46 H 2.438704 5.715680 7.875856 5.656007 4.791430 47 H 5.840026 9.661642 11.448212 3.487801 8.898007 48 H 4.837743 7.602625 9.758253 3.493153 7.195274 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898468 3.074133 0.000000 15 C 1.504035 2.895960 3.866445 2.483987 0.000000 16 C 3.161111 3.095450 1.394543 3.839255 4.483234 17 C 3.559973 3.641991 1.396117 3.617958 4.908803 18 C 3.670325 4.422041 5.896725 4.272908 2.218035 19 C 4.437994 4.399612 2.449868 4.856647 5.819667 20 C 4.734102 4.806556 2.440365 4.676212 6.160448 21 C 4.890741 2.532265 3.596657 6.104876 5.421442 22 C 3.911260 4.560580 6.181610 4.754336 2.436683 23 C 5.066586 5.087673 2.796963 5.185884 6.520402 24 C 4.932974 5.536291 7.029427 5.321539 3.579920 25 C 5.633359 3.472238 4.210598 6.555710 6.139631 26 C 6.163796 6.680062 8.326391 6.593966 4.726975 27 C 5.207236 5.773453 7.034711 5.363773 4.112838 28 C 7.352837 7.802208 9.426203 7.666529 5.972774 29 C 6.568497 7.038846 8.302585 6.633438 5.497893 30 C 7.532609 7.964459 9.421629 7.689369 6.300909 31 C 8.906689 9.284942 10.719483 8.994736 7.711610 32 H 1.094934 2.821456 2.624948 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138170 2.571654 34 H 2.758717 1.090160 2.832788 4.230012 3.102872 35 H 2.161141 4.167661 3.546125 1.090867 2.735199 36 H 2.170873 4.236717 2.702658 1.093063 3.439532 37 H 2.163939 4.698976 4.014407 1.093096 2.718687 38 H 3.217230 2.403590 2.737855 3.769073 3.739956 39 H 3.742952 3.874244 2.127765 3.615122 4.931724 40 H 5.151446 5.082649 3.426008 5.639116 6.461141 41 H 5.616616 5.716585 3.426120 5.377874 7.018629 42 H 5.077136 2.872911 3.899647 6.379141 5.602048 43 H 4.946339 5.438189 7.182979 5.796188 3.496994 44 H 6.482404 4.455074 5.010490 7.271748 6.979127 45 H 6.352351 6.865274 8.598271 6.900669 4.858526 46 H 4.548557 5.164726 6.182658 4.602094 3.699439 47 H 8.294705 8.709945 10.413193 8.642025 6.871814 48 H 7.030916 7.466364 8.549199 6.963471 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629998 6.807181 0.000000 19 C 1.384363 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141357 2.423641 0.000000 21 C 3.714436 4.289743 6.801728 4.473760 4.969039 22 C 6.646059 7.284093 1.372708 7.997418 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901083 7.784278 1.469617 9.252399 9.152960 25 C 4.857981 4.332350 7.233959 5.526194 5.056879 26 C 9.115663 9.143701 2.510216 10.480812 10.508669 27 C 8.093060 7.557330 2.478433 9.395451 8.929855 28 C 10.307743 10.134310 3.778591 11.665629 11.512534 29 C 9.412018 8.723533 3.757901 10.697276 10.085678 30 C 10.446909 9.952364 4.270877 11.770308 11.326915 31 C 11.791054 11.168580 5.700055 13.099977 12.533400 32 H 2.737660 3.837112 4.307424 3.962270 4.801891 33 H 4.133946 4.488784 3.596632 5.466075 5.744832 34 H 2.891815 4.132059 4.747538 4.171615 5.127125 35 H 4.570479 3.837354 4.077922 5.591400 4.993599 36 H 3.384777 2.985134 5.339001 4.164546 3.833087 37 H 4.554603 4.616775 4.296730 5.514039 5.563910 38 H 4.020757 2.915577 4.908676 5.078328 4.234400 39 H 3.349589 1.084259 6.596231 3.866306 2.150506 40 H 2.152655 3.865446 8.640536 1.083350 3.409542 41 H 3.840761 2.165719 8.911893 3.398744 1.084071 42 H 3.636456 4.776073 7.073083 4.322431 5.333940 43 H 7.563841 8.323453 2.218187 8.904276 9.574160 44 H 5.746590 4.884026 7.942153 6.309440 5.514159 45 H 9.242904 9.538831 2.743590 10.610025 10.877457 46 H 7.324386 6.592442 2.662020 8.582371 7.954143 47 H 11.242280 11.166727 4.655877 12.608749 12.543523 48 H 9.749143 8.803115 4.626057 10.979841 10.132391 21 22 23 24 25 21 C 0.000000 22 C 6.856608 0.000000 23 C 5.027922 8.836931 0.000000 24 C 7.787375 2.539047 9.789186 0.000000 25 C 2.085868 7.650960 5.590523 7.917862 0.000000 26 C 8.848074 3.031419 11.092073 1.401956 9.051514 27 C 7.923591 3.772246 9.741359 1.401714 7.696972 28 C 9.877295 4.413749 12.193212 2.423510 9.866000 29 C 9.055608 4.954798 10.973653 2.423491 8.635081 30 C 9.976490 5.219105 12.145577 2.801503 9.681221 31 C 11.199255 6.624801 13.414719 4.230702 10.752603 32 H 4.928906 4.214641 4.827459 5.685283 6.023753 33 H 3.209966 3.808731 6.128322 4.610651 3.867729 34 H 2.647307 4.569323 5.117015 6.005590 4.132810 35 H 6.379168 4.855172 5.742106 4.875792 6.502389 36 H 6.126891 5.779573 4.328579 6.383522 6.555511 37 H 6.988799 4.638182 5.938282 5.353307 7.576504 38 H 3.680184 5.649363 5.132899 5.589717 3.148863 39 H 4.686702 7.264710 3.374555 7.403914 4.290619 40 H 4.977138 8.498058 2.161357 9.968082 6.266653 41 H 5.762194 9.422132 2.143135 9.827706 5.533410 42 H 1.081279 6.921027 5.115367 8.175715 3.145668 43 H 7.592573 1.080552 9.807614 2.948251 8.455354 44 H 3.131122 8.473475 6.180159 8.484994 1.081269 45 H 9.019516 2.736431 11.338945 2.163181 9.450062 46 H 7.300048 4.031004 8.831035 2.144392 6.966480 47 H 10.741920 5.077026 13.186273 3.407542 10.790454 48 H 9.367762 5.896309 11.124336 3.407547 8.717549 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131721 8.072743 7.510003 8.386003 33 H 5.703803 4.896826 6.796884 6.133157 6.987111 34 H 7.040949 6.451369 8.255414 7.757283 8.577414 35 H 6.207857 4.664902 7.145790 5.849097 6.997479 36 H 7.674463 6.347008 8.729954 7.584158 8.696142 37 H 6.505779 5.547768 7.602117 6.796683 7.734583 38 H 6.919728 5.225750 7.767016 6.298205 7.501572 39 H 8.792645 6.997610 9.675241 8.071274 9.359616 40 H 11.137681 10.219849 12.371577 11.549119 12.566158 41 H 11.208175 9.474965 12.139394 10.552943 11.846587 42 H 9.168327 8.474597 10.278989 9.663492 10.509726 43 H 2.925931 4.318183 4.261150 5.319273 5.301286 44 H 9.617367 8.113449 10.319539 8.928716 10.008017 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302494 3.269918 0.000000 34 H 9.937600 2.607887 1.781051 0.000000 35 H 8.238950 3.058901 4.231622 4.727256 0.000000 36 H 9.973955 2.502295 4.707785 4.531774 1.776984 37 H 9.043437 2.480500 4.849412 4.872996 1.774874 38 H 8.666305 4.031617 2.575999 3.457049 3.462729 39 H 10.507103 4.290945 4.522607 4.588532 3.514741 40 H 13.922601 4.492899 6.144048 4.650467 6.467541 41 H 12.990137 5.778975 6.599614 6.129388 5.550863 42 H 11.779419 4.885488 3.598454 2.547988 6.810839 43 H 6.636511 5.149126 4.649642 5.350335 5.912325 44 H 10.981466 6.956383 4.760066 5.184858 7.099872 45 H 4.581505 6.841119 5.911971 7.062810 6.674331 46 H 4.600254 5.557911 4.405695 5.942677 3.805795 47 H 2.671529 8.953387 7.688206 9.097346 8.165968 48 H 2.673887 8.037979 6.623035 8.282052 6.066583 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969676 4.804739 0.000000 39 H 3.118177 4.670088 2.432359 0.000000 40 H 4.977643 6.169030 6.054524 4.949560 0.000000 41 H 4.493124 6.262732 4.787557 2.503785 4.296846 42 H 6.390152 7.160936 4.508422 5.347944 4.604144 43 H 6.817050 5.601258 6.642727 8.325666 9.336501 44 H 7.238828 8.323604 3.674287 4.678566 7.084058 45 H 7.987603 6.718171 7.449226 9.299776 11.177807 46 H 5.511994 4.933245 4.312649 5.976712 9.459296 47 H 9.717389 8.516768 8.798558 10.733988 13.276854 48 H 7.828218 7.209823 6.383647 8.044733 11.889718 41 42 43 44 45 41 H 0.000000 42 H 6.216122 0.000000 43 H 10.467254 7.585153 0.000000 44 H 5.802069 4.162224 9.279739 0.000000 45 H 11.648124 9.216749 2.267007 10.098623 0.000000 46 H 8.453414 7.915326 4.784089 7.358514 4.293678 47 H 13.191755 11.096592 4.714173 11.250842 2.456485 48 H 10.495476 10.065927 6.340639 8.890897 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757728 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740041497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2800 2616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2289. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2830 2484. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000258 -0.000000965 -0.000000655 2 9 0.000000083 -0.000000896 -0.000000279 3 9 -0.000000000 0.000000114 -0.000000297 4 8 -0.000000100 0.000000478 0.000000206 5 7 -0.000000024 -0.000000221 0.000000763 6 7 -0.000000031 -0.000000175 -0.000000414 7 7 -0.000000403 -0.000000161 0.000001136 8 7 -0.000000550 -0.000000580 0.000001420 9 7 -0.000000056 0.000001148 0.000000250 10 6 -0.000000062 -0.000000019 -0.000000041 11 6 0.000000119 -0.000000215 -0.000000585 12 6 -0.000000052 -0.000000450 0.000000415 13 6 0.000000031 -0.000000011 0.000000030 14 6 0.000000099 0.000000392 -0.000000824 15 6 -0.000000066 -0.000000222 -0.000000545 16 6 0.000000150 -0.000000354 -0.000000380 17 6 0.000000020 0.000000455 0.000000032 18 6 0.000000259 -0.000000206 -0.000000203 19 6 -0.000000018 -0.000000405 -0.000000349 20 6 0.000000025 0.000000529 -0.000000119 21 6 -0.000000017 -0.000000737 0.000001137 22 6 0.000000034 -0.000000757 -0.000000527 23 6 0.000000054 0.000000067 -0.000000058 24 6 0.000000029 0.000000010 -0.000000274 25 6 0.000000197 0.000000096 0.000001586 26 6 0.000000038 -0.000000153 -0.000000277 27 6 0.000000042 0.000000511 -0.000000031 28 6 0.000000066 0.000000145 -0.000000327 29 6 0.000000062 0.000000845 0.000000078 30 6 0.000000021 0.000000612 0.000000043 31 6 -0.000000240 0.000000827 0.000000262 32 1 0.000000149 -0.000000510 -0.000000714 33 1 -0.000000079 -0.000000456 0.000000424 34 1 0.000000021 -0.000000815 0.000000227 35 1 0.000000096 0.000000623 -0.000000781 36 1 0.000000126 0.000000411 -0.000000968 37 1 0.000000204 0.000000202 -0.000001303 38 1 -0.000000078 0.000000427 0.000000460 39 1 -0.000000075 0.000000801 0.000000074 40 1 0.000000111 -0.000000718 -0.000000400 41 1 -0.000000034 0.000000882 0.000000001 42 1 -0.000000110 -0.000001103 0.000000969 43 1 0.000000102 -0.000001036 -0.000000544 44 1 -0.000000327 0.000000293 0.000001794 45 1 0.000000089 -0.000000558 -0.000000406 46 1 -0.000000055 0.000000727 -0.000000061 47 1 -0.000000015 -0.000000075 -0.000000177 48 1 -0.000000091 0.000001205 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001794 RMS 0.000000513 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 0.000000046 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= 1.32D-11 DEPred=-6.90D-12 R=-1.91D+00 Trust test=-1.91D+00 RLast= 6.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-3.77346415D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390886D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 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 0.000127 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.034982D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740242 -1.726681 2.571948 2 9 0 -3.562994 -1.071736 1.753724 3 9 0 -7.004172 -1.083849 -1.411537 4 8 0 -0.860872 0.258456 -1.269386 5 7 0 -2.103470 2.031836 0.710605 6 7 0 1.541902 -1.033023 0.241348 7 7 0 -1.798984 2.729515 -0.403057 8 7 0 -3.482943 3.731100 0.711427 9 7 0 8.620926 0.986152 -1.665622 10 6 0 -1.547675 -0.221114 -0.144924 11 6 0 -0.889162 -1.576749 0.259141 12 6 0 -1.407293 0.798728 1.007998 13 6 0 -3.027262 -0.455951 -0.471874 14 6 0 -0.801472 -2.524450 -0.938161 15 6 0 0.471846 -1.400742 0.874607 16 6 0 -3.961825 -0.867186 0.477984 17 6 0 -3.505974 -0.269870 -1.770085 18 6 0 2.641019 -0.979564 1.066901 19 6 0 -5.299322 -1.084681 0.194684 20 6 0 -4.839745 -0.476109 -2.105851 21 6 0 -3.110462 2.639858 1.357025 22 6 0 2.392183 -1.322839 2.372493 23 6 0 -5.716744 -0.880310 -1.111884 24 6 0 3.933584 -0.568409 0.501214 25 6 0 -2.655892 3.736683 -0.357963 26 6 0 5.117462 -0.612714 1.250848 27 6 0 3.990436 -0.117254 -0.824693 28 6 0 6.322817 -0.213603 0.698903 29 6 0 5.191557 0.283472 -1.386937 30 6 0 6.367435 0.238902 -0.627075 31 6 0 7.609998 0.650963 -1.200533 32 1 0 -1.538703 -2.019634 1.021264 33 1 0 -0.345913 1.022488 1.144191 34 1 0 -1.815389 0.405588 1.939313 35 1 0 -0.137763 -2.106961 -1.696569 36 1 0 -1.789388 -2.680567 -1.379110 37 1 0 -0.406942 -3.493530 -0.621793 38 1 0 -1.036874 1.216826 -1.329786 39 1 0 -2.794824 0.038125 -2.528387 40 1 0 -5.988627 -1.401976 0.967879 41 1 0 -5.200490 -0.328860 -3.117479 42 1 0 -3.527741 2.261402 2.279962 43 1 0 3.074642 -1.355097 3.209632 44 1 0 -2.674856 4.499375 -1.124178 45 1 0 5.104033 -0.969953 2.275521 46 1 0 3.073673 -0.085969 -1.403049 47 1 0 7.234569 -0.252420 1.285431 48 1 0 5.227045 0.633149 -2.413335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429028 0.000000 3 F 8.732545 4.675546 0.000000 4 O 4.610876 4.267325 6.289843 0.000000 5 N 5.067321 3.584754 6.182868 2.934159 0.000000 6 N 2.560373 5.324353 8.704596 3.118262 4.785635 7 N 5.929249 4.713060 6.530909 2.781494 1.348967 8 N 7.147321 4.915284 6.331648 4.781017 2.188708 9 N 9.349954 12.820871 15.763666 9.517933 11.034155 10 C 3.857809 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104544 6.358259 2.388550 3.834090 12 C 3.665452 2.949879 6.381481 2.403528 1.446949 13 C 5.007364 2.370545 4.134372 2.416536 2.905293 14 C 3.915889 4.120998 6.385367 2.803178 5.017307 15 C 1.749067 4.142587 7.824176 3.020891 4.294385 16 C 5.218510 1.352190 3.587912 3.733132 3.451365 17 C 6.245470 3.614341 3.609503 2.743426 3.663152 18 C 2.536987 6.242596 9.959079 4.387958 5.630778 19 C 6.522260 2.333582 2.342320 4.862854 4.493586 20 C 7.387962 4.108671 2.352906 4.131668 4.659335 21 C 5.947321 3.760064 6.057385 4.198781 1.342230 22 C 1.712244 5.992501 10.132497 5.132850 5.850352 23 C 7.481953 3.589845 1.337420 4.990098 4.985760 24 C 3.978312 7.617139 11.115701 5.177407 6.576560 25 C 7.068695 5.329442 6.576860 4.018812 2.086508 26 C 4.705983 8.707118 12.419512 6.546068 7.708915 27 C 4.969022 8.038257 11.052606 4.886114 6.641643 28 C 6.079708 9.978893 13.521092 7.463404 8.720347 29 C 6.287104 9.399069 12.272163 6.053622 7.789344 30 C 6.764803 10.295601 13.459753 7.256816 8.761292 31 C 8.190138 11.684652 14.718291 8.480239 9.995536 32 H 2.772009 2.352183 6.055210 3.300943 4.102423 33 H 3.282705 3.886761 7.436452 2.583463 2.072628 34 H 3.387927 2.295877 6.353746 3.350894 2.058493 35 H 4.374442 4.970757 6.948063 2.510094 5.175725 36 H 4.787461 3.943180 5.453855 3.084160 5.164523 37 H 3.825934 4.633448 7.067794 3.834427 5.931539 38 H 5.200568 4.596393 6.395970 0.976267 2.442348 39 H 6.451717 4.489805 4.497198 2.318146 3.865737 40 H 6.925038 2.571051 2.606560 5.835773 5.191502 41 H 8.343607 5.192482 2.594902 4.753175 5.460645 42 H 5.848568 3.374608 6.074821 4.870508 2.131697 43 H 2.448292 6.801336 11.091044 6.176846 6.673027 44 H 8.005499 6.333118 7.070923 4.614869 3.127565 45 H 4.438826 8.683317 12.657646 7.046662 7.962901 46 H 4.892590 7.415005 10.127132 3.951853 5.979586 47 H 6.782687 10.838724 14.515738 8.504366 9.630536 48 H 7.110080 9.876021 12.391705 6.205784 8.090227 6 7 8 9 10 6 N 0.000000 7 N 5.072816 0.000000 8 N 6.940238 2.254099 0.000000 9 N 7.604353 10.639920 12.636801 0.000000 10 C 3.217745 2.972541 4.483145 10.352316 0.000000 11 C 2.491190 4.450864 5.924991 10.035684 1.560337 12 C 3.555392 2.423311 3.604869 10.380200 1.545644 13 C 4.660360 3.414761 4.374841 11.797669 1.533370 14 C 3.017780 5.374524 7.003094 10.081424 2.547822 15 C 1.296631 4.883453 6.480955 8.863269 2.551358 16 C 5.511307 4.288399 4.629044 12.897888 2.575567 17 C 5.487195 3.711993 4.708098 12.192218 2.545281 18 C 1.375665 5.969226 7.734315 6.862216 4.425938 19 C 6.841577 5.211310 5.172814 14.195858 3.864704 20 C 6.822383 4.735162 5.242000 13.547016 3.840310 21 C 6.031524 2.196793 1.321494 12.226880 3.589334 22 C 2.312736 6.456866 7.925815 7.773998 4.803506 23 C 7.385289 5.374208 5.438697 14.469246 4.330206 24 C 2.450213 6.675053 8.575245 5.392867 5.530127 25 C 6.382064 1.323146 1.351902 11.680840 4.115543 26 C 3.739035 7.857679 9.650215 4.830780 6.820966 27 C 2.823189 6.465234 8.545226 4.833850 5.580640 28 C 4.872162 8.708611 10.569473 3.508802 7.915601 29 C 4.207666 7.471198 9.567456 3.511694 6.871276 30 C 5.065346 8.540710 10.536460 2.591367 7.943113 31 C 6.460390 9.668779 11.670312 1.162168 9.259471 32 H 3.327430 4.964962 6.078405 10.930332 2.143536 33 H 2.933274 2.723845 4.167111 9.396838 2.156988 34 H 4.027913 3.299636 3.917584 11.056640 2.192823 35 H 2.780313 5.274877 7.146441 9.288860 2.819906 36 H 4.054353 5.497432 6.953269 11.040903 2.762345 37 H 3.255318 6.380588 7.964580 10.132103 3.498197 38 H 3.765683 1.930768 4.058494 9.666390 1.931965 39 H 5.256042 3.571037 4.960641 11.487491 2.702495 40 H 7.574486 6.041671 5.717752 15.035874 4.728089 41 H 7.565541 5.319022 5.838986 13.959537 4.710706 42 H 6.380475 3.225883 2.149958 12.836823 3.995451 43 H 3.356148 7.313535 8.666737 7.746665 5.822781 44 H 7.088945 2.102278 2.147719 11.841899 4.951009 45 H 4.102513 8.277226 9.913749 5.632716 7.117902 46 H 2.438704 5.715743 7.875927 5.656006 4.791450 47 H 5.840026 9.661676 11.448273 3.487802 8.898016 48 H 4.837742 7.602700 9.758346 3.493152 7.195295 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074127 0.000000 15 C 1.504035 2.895967 3.866445 2.483986 0.000000 16 C 3.161111 3.095450 1.394543 3.839247 4.483238 17 C 3.559970 3.641992 1.396117 3.617949 4.908800 18 C 3.670325 4.422061 5.896729 4.272902 2.218035 19 C 4.437994 4.399613 2.449868 4.856637 5.819671 20 C 4.734100 4.806557 2.440365 4.676200 6.160444 21 C 4.890736 2.532265 3.596641 6.104866 5.421449 22 C 3.911260 4.560583 6.181610 4.754338 2.436683 23 C 5.066585 5.087674 2.796963 5.185872 6.520402 24 C 4.932974 5.536322 7.029433 5.321527 3.579921 25 C 5.633357 3.472238 4.210591 6.555707 6.139635 26 C 6.163796 6.680088 8.326397 6.593957 4.726975 27 C 5.207235 5.773496 7.034720 5.363753 4.112838 28 C 7.352836 7.802241 9.426210 7.666517 5.972774 29 C 6.568496 7.038893 8.302594 6.633417 5.497893 30 C 7.532608 7.964501 9.421638 7.689351 6.300909 31 C 8.906688 9.284988 10.719493 8.994716 7.711610 32 H 1.094934 2.821455 2.624952 2.153531 2.108754 33 H 2.799012 1.093227 3.462237 4.138175 2.571663 34 H 2.758719 1.090160 2.832791 4.230013 3.102881 35 H 2.161141 4.167663 3.546114 1.090867 2.735200 36 H 2.170873 4.236717 2.702652 1.093063 3.439531 37 H 2.163939 4.698978 4.014404 1.093096 2.718684 38 H 3.217230 2.403591 2.737854 3.769076 3.739953 39 H 3.742950 3.874245 2.127766 3.615115 4.931718 40 H 5.151446 5.082649 3.426008 5.639106 6.461146 41 H 5.616613 5.716586 3.426120 5.377862 7.018624 42 H 5.077127 2.872910 3.899627 6.379126 5.602055 43 H 4.946339 5.438188 7.182978 5.796191 3.496994 44 H 6.482404 4.455074 5.010484 7.271746 6.979130 45 H 6.352352 6.865290 8.598275 6.900666 4.858528 46 H 4.548556 5.164774 6.182668 4.602070 3.699439 47 H 8.294704 8.709974 10.413199 8.642015 6.871815 48 H 7.030915 7.466416 8.549210 6.963446 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630008 6.807178 0.000000 19 C 1.384363 2.782145 7.988794 0.000000 20 C 2.756790 1.390762 8.141354 2.423641 0.000000 21 C 3.714417 4.289728 6.801759 4.473739 4.969022 22 C 6.646067 7.284088 1.372708 7.997426 8.548292 23 C 2.368036 2.386078 8.637659 1.386769 1.385813 24 C 7.901094 7.784275 1.469617 9.252408 9.152956 25 C 4.857971 4.332343 7.233982 5.526183 5.056870 26 C 9.115674 9.143698 2.510216 10.480821 10.508666 27 C 8.093072 7.557329 2.478433 9.395459 8.929851 28 C 10.307756 10.134308 3.778591 11.665639 11.512530 29 C 9.412031 8.723533 3.757901 10.697285 10.085673 30 C 10.446923 9.952363 4.270877 11.770318 11.326911 31 C 11.791068 11.168579 5.700055 13.099986 12.533395 32 H 2.737665 3.837115 4.307425 3.962275 4.801895 33 H 4.133947 4.488783 3.596658 5.466076 5.744832 34 H 2.891819 4.132063 4.747560 4.171621 5.127130 35 H 4.570468 3.837336 4.077918 5.591385 4.993578 36 H 3.384765 2.985128 5.338997 4.164531 3.833076 37 H 4.554601 4.616769 4.296717 5.514034 5.563902 38 H 4.020755 2.915575 4.908680 5.078327 4.234398 39 H 3.349589 1.084259 6.596224 3.866306 2.150505 40 H 2.152655 3.865446 8.640546 1.083350 3.409542 41 H 3.840761 2.165719 8.911886 3.398744 1.084071 42 H 3.636429 4.776054 7.073118 4.322402 5.333918 43 H 7.563849 8.323448 2.218187 8.904285 9.574157 44 H 5.746580 4.884020 7.942174 6.309430 5.514151 45 H 9.242914 9.538828 2.743591 10.610034 10.877454 46 H 7.324398 6.592441 2.662020 8.582378 7.954138 47 H 11.242292 11.166724 4.655877 12.608759 12.543519 48 H 9.749156 8.803114 4.626057 10.979849 10.132386 21 22 23 24 25 21 C 0.000000 22 C 6.856621 0.000000 23 C 5.027903 8.836934 0.000000 24 C 7.787424 2.539048 9.789188 0.000000 25 C 2.085868 7.650962 5.590513 7.917904 0.000000 26 C 8.848120 3.031420 11.092075 1.401956 9.051551 27 C 7.923655 3.772246 9.741359 1.401714 7.697035 28 C 9.877354 4.413750 12.193214 2.423510 9.866050 29 C 9.055683 4.954799 10.973653 2.423491 8.635155 30 C 9.976561 5.219106 12.145578 2.801503 9.681288 31 C 11.199334 6.624802 13.414720 4.230702 10.752679 32 H 4.928897 4.214642 4.827463 5.685282 6.023750 33 H 3.209971 3.808734 6.128323 4.610691 3.867729 34 H 2.647307 4.569330 5.117021 6.005622 4.132810 35 H 6.379159 4.855176 5.742087 4.875783 6.502385 36 H 6.126875 5.779575 4.328563 6.383513 6.555507 37 H 6.988791 4.638184 5.938275 5.353283 7.576501 38 H 3.680182 5.649354 5.132898 5.589730 3.148863 39 H 4.686691 7.264702 3.374555 7.403907 4.290615 40 H 4.977117 8.498070 2.161358 9.968093 6.266642 41 H 5.762178 9.422127 2.143135 9.827697 5.533403 42 H 1.081279 6.921045 5.115340 8.175766 3.145668 43 H 7.592583 1.080552 9.807618 2.948252 8.455352 44 H 3.131122 8.473475 6.180149 8.485035 1.081269 45 H 9.019550 2.736432 11.338948 2.163181 9.450084 46 H 7.300114 4.031004 8.831035 2.144392 6.966548 47 H 10.741976 5.077026 13.186275 3.407542 10.790500 48 H 9.367845 5.896310 11.124336 3.407547 8.717636 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807104 6.131719 8.072742 7.510001 8.386002 33 H 5.703835 4.896881 6.796923 6.133215 6.987162 34 H 7.040976 6.451410 8.255448 7.757328 8.577456 35 H 6.207852 4.664882 7.145781 5.849076 6.997463 36 H 7.674456 6.346993 8.729944 7.584140 8.696127 37 H 6.505761 5.547732 7.602092 6.796644 7.734550 38 H 6.919736 5.225777 7.767031 6.298236 7.501596 39 H 8.792638 6.997605 9.675234 8.071269 9.359610 40 H 11.137694 10.219859 12.371590 11.549130 12.566170 41 H 11.208166 9.474955 12.139385 10.552931 11.846576 42 H 9.168378 8.474661 10.279052 9.663566 10.509800 43 H 2.925933 4.318184 4.261152 5.319275 5.301287 44 H 9.617402 8.113512 10.319589 8.928792 10.008085 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302547 3.269918 0.000000 34 H 9.937644 2.607886 1.781051 0.000000 35 H 8.238932 3.058901 4.231631 4.727258 0.000000 36 H 9.973938 2.502293 4.707790 4.531772 1.776983 37 H 9.043400 2.480502 4.849417 4.872998 1.774873 38 H 8.666332 4.031618 2.575997 3.457051 3.462729 39 H 10.507097 4.290948 4.522606 4.588536 3.514724 40 H 13.922614 4.492903 6.144049 4.650472 6.467527 41 H 12.990125 5.778978 6.599613 6.129393 5.550841 42 H 11.779500 4.885475 3.598460 2.547987 6.810826 43 H 6.636513 5.149127 4.649640 5.350339 5.912331 44 H 10.981545 6.956381 4.760065 5.184858 7.099869 45 H 4.581505 6.841120 5.911991 7.062828 6.674332 46 H 4.600254 5.557910 4.405755 5.942721 3.805769 47 H 2.671529 8.953386 7.688240 9.097377 8.165961 48 H 2.673887 8.037976 6.623098 8.282101 6.066557 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969683 4.804740 0.000000 39 H 3.118177 4.670082 2.432359 0.000000 40 H 4.977626 6.169025 6.054522 4.949560 0.000000 41 H 4.493114 6.262722 4.787556 2.503785 4.296846 42 H 6.390129 7.160923 4.508419 5.347930 4.604113 43 H 6.817053 5.601262 6.642716 8.325656 9.336514 44 H 7.238827 8.323602 3.674287 4.678563 7.084047 45 H 7.987601 6.718162 7.449227 9.299768 11.177820 46 H 5.511975 4.933204 4.312684 5.976708 9.459305 47 H 9.717380 8.516747 8.798569 10.733980 13.276868 48 H 7.828196 7.209778 6.383685 8.044729 11.889728 41 42 43 44 45 41 H 0.000000 42 H 6.216102 0.000000 43 H 10.467249 7.585171 0.000000 44 H 5.802063 4.162224 9.279735 0.000000 45 H 11.648117 9.216789 2.267009 10.098644 0.000000 46 H 8.453404 7.915390 4.784090 7.358582 4.293678 47 H 13.191745 11.096653 4.714174 11.250887 2.456484 48 H 10.495464 10.066008 6.340640 8.890988 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757734 0.0628112 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1734770986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3450 3154. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1448 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 -0.000000029 -0.000000871 -0.000000638 2 9 0.000000082 -0.000000856 -0.000000369 3 9 0.000000062 0.000000134 -0.000000221 4 8 -0.000000010 0.000000372 0.000000085 5 7 -0.000000243 -0.000000549 0.000000869 6 7 0.000000174 0.000000169 -0.000000299 7 7 0.000000148 0.000000300 0.000001082 8 7 0.000000220 -0.000000322 0.000001650 9 7 -0.000000086 0.000001144 0.000000287 10 6 0.000000149 -0.000000097 -0.000000025 11 6 0.000000032 -0.000000029 -0.000000501 12 6 -0.000000011 -0.000000475 0.000000313 13 6 -0.000000021 0.000000024 -0.000000227 14 6 0.000000173 0.000000188 -0.000001007 15 6 0.000000269 -0.000000469 -0.000000460 16 6 -0.000000067 -0.000000514 0.000000015 17 6 -0.000000065 0.000000482 -0.000000070 18 6 -0.000000189 -0.000000276 -0.000000599 19 6 0.000000152 -0.000000365 -0.000000222 20 6 -0.000000091 0.000000489 0.000000003 21 6 -0.000000278 -0.000000711 0.000001095 22 6 0.000000250 -0.000000834 -0.000000476 23 6 0.000000029 0.000000123 -0.000000411 24 6 0.000000059 0.000000064 -0.000000205 25 6 -0.000000760 -0.000000225 0.000001389 26 6 0.000000081 -0.000000222 -0.000000276 27 6 -0.000000068 0.000000597 -0.000000132 28 6 -0.000000035 0.000000071 -0.000000001 29 6 -0.000000097 0.000000803 0.000000080 30 6 0.000000006 0.000000639 -0.000000044 31 6 -0.000000051 0.000000903 0.000000131 32 1 0.000000108 -0.000000449 -0.000000691 33 1 -0.000000025 -0.000000451 0.000000462 34 1 -0.000000031 -0.000000918 0.000000223 35 1 0.000000084 0.000000654 -0.000000736 36 1 0.000000129 0.000000428 -0.000000946 37 1 0.000000163 0.000000225 -0.000001265 38 1 -0.000000099 0.000000465 0.000000585 39 1 -0.000000022 0.000000786 0.000000133 40 1 0.000000070 -0.000000731 -0.000000396 41 1 -0.000000035 0.000000882 0.000000005 42 1 -0.000000112 -0.000001051 0.000000953 43 1 0.000000156 -0.000001039 -0.000000497 44 1 -0.000000238 0.000000237 0.000001799 45 1 0.000000078 -0.000000583 -0.000000424 46 1 0.000000014 0.000000690 -0.000000023 47 1 0.000000061 -0.000000064 -0.000000169 48 1 -0.000000086 0.000001229 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001799 RMS 0.000000517 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 0.000000055 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= 2.36D-11 DEPred=-1.03D-11 R=-2.28D+00 Trust test=-2.28D+00 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-5.74919187D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390895D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 -0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00511 D104 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D110 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 0.00000 0.00000 -0.00000 -0.00000 3.13048 D112 -0.00704 0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.473301D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740237 -1.726729 2.571934 2 9 0 -3.562983 -1.071728 1.753731 3 9 0 -7.004192 -1.083823 -1.411496 4 8 0 -0.860877 0.258423 -1.269411 5 7 0 -2.103438 2.031830 0.710580 6 7 0 1.541893 -1.033032 0.241345 7 7 0 -1.798955 2.729495 -0.403092 8 7 0 -3.482871 3.731125 0.711414 9 7 0 8.620903 0.986231 -1.665586 10 6 0 -1.547674 -0.221133 -0.144940 11 6 0 -0.889170 -1.576770 0.259132 12 6 0 -1.407274 0.798715 1.007975 13 6 0 -3.027267 -0.455960 -0.471874 14 6 0 -0.801484 -2.524477 -0.938166 15 6 0 0.471839 -1.400768 0.874599 16 6 0 -3.961824 -0.867181 0.477995 17 6 0 -3.505989 -0.269880 -1.770081 18 6 0 2.641010 -0.979581 1.066898 19 6 0 -5.299326 -1.084665 0.194708 20 6 0 -4.839765 -0.476107 -2.105834 21 6 0 -3.110403 2.639880 1.357014 22 6 0 2.392177 -1.322879 2.372484 23 6 0 -5.716758 -0.880295 -1.111857 24 6 0 3.933572 -0.568407 0.501219 25 6 0 -2.655844 3.736680 -0.357994 26 6 0 5.117450 -0.612717 1.250853 27 6 0 3.990421 -0.117229 -0.824680 28 6 0 6.322802 -0.213586 0.698915 29 6 0 5.191539 0.283517 -1.386916 30 6 0 6.367418 0.238943 -0.627055 31 6 0 7.609977 0.651025 -1.200505 32 1 0 -1.538713 -2.019647 1.021257 33 1 0 -0.345890 1.022463 1.144162 34 1 0 -1.815370 0.405585 1.939293 35 1 0 -0.137768 -2.106998 -1.696573 36 1 0 -1.789400 -2.680586 -1.379117 37 1 0 -0.406966 -3.493560 -0.621791 38 1 0 -1.036869 1.216795 -1.329814 39 1 0 -2.794843 0.038104 -2.528392 40 1 0 -5.988627 -1.401949 0.967910 41 1 0 -5.200519 -0.328860 -3.117459 42 1 0 -3.527674 2.261442 2.279962 43 1 0 3.074636 -1.355145 3.209623 44 1 0 -2.674805 4.499366 -1.124214 45 1 0 5.104023 -0.969975 2.275519 46 1 0 3.073658 -0.085941 -1.403037 47 1 0 7.234554 -0.252406 1.285443 48 1 0 5.227025 0.633212 -2.413308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429017 0.000000 3 F 8.732538 4.675545 0.000000 4 O 4.610892 4.267326 6.289843 0.000000 5 N 5.067336 3.584762 6.182871 2.934159 0.000000 6 N 2.560374 5.324337 8.704598 3.118259 4.785603 7 N 5.929268 4.713066 6.530909 2.781492 1.348967 8 N 7.147332 4.915308 6.331680 4.781023 2.188708 9 N 9.349953 12.820843 15.763669 9.517920 11.034080 10 C 3.857818 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104541 6.358262 2.388551 3.834090 12 C 3.665466 2.949881 6.381479 2.403529 1.446949 13 C 5.007366 2.370545 4.134372 2.416537 2.905298 14 C 3.915879 4.121003 6.385382 2.803174 5.017308 15 C 1.749067 4.142576 7.824176 3.020898 4.294378 16 C 5.218504 1.352190 3.587912 3.733133 3.451371 17 C 6.245474 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242577 9.959077 4.387961 5.630750 19 C 6.522252 2.333582 2.342320 4.862855 4.493591 20 C 7.387963 4.108672 2.352906 4.131669 4.659337 21 C 5.947331 3.760087 6.057409 4.198787 1.342230 22 C 1.712244 5.992484 10.132492 5.132862 5.850346 23 C 7.481949 3.589845 1.337420 4.990099 4.985763 24 C 3.978311 7.617117 11.115701 5.177405 6.576515 25 C 7.068712 5.329454 6.576873 4.018813 2.086508 26 C 4.705983 8.707095 12.419511 6.546068 7.708874 27 C 4.969022 8.038233 11.052609 4.886102 6.641580 28 C 6.079707 9.978868 13.521092 7.463400 8.720295 29 C 6.287104 9.399044 12.272167 6.053609 7.789273 30 C 6.764803 10.295575 13.459755 7.256807 8.761227 31 C 8.190137 11.684624 14.718293 8.480228 9.995464 32 H 2.772005 2.352177 6.055205 3.300942 4.102426 33 H 3.282722 3.886760 7.436451 2.583467 2.072628 34 H 3.387938 2.295874 6.353738 3.350894 2.058493 35 H 4.374431 4.970763 6.948088 2.510093 5.175726 36 H 4.787454 3.943192 5.453875 3.084147 5.164525 37 H 3.825918 4.633446 7.067805 3.834426 5.931540 38 H 5.200584 4.596395 6.395972 0.976268 2.442347 39 H 6.451725 4.489805 4.497199 2.318145 3.865736 40 H 6.925026 2.571052 2.606559 5.835774 5.191508 41 H 8.343609 5.192482 2.594902 4.753175 5.460646 42 H 5.848574 3.374640 6.074853 4.870517 2.131697 43 H 2.448293 6.801319 11.091038 6.176861 6.673025 44 H 8.005516 6.333129 7.070935 4.614869 3.127565 45 H 4.438825 8.683295 12.657642 7.046667 7.962873 46 H 4.892590 7.414983 10.127136 3.951836 5.979519 47 H 6.782687 10.838699 14.515737 8.504365 9.630487 48 H 7.110079 9.875995 12.391711 6.205765 8.090148 6 7 8 9 10 6 N 0.000000 7 N 5.072787 0.000000 8 N 6.940203 2.254099 0.000000 9 N 7.604354 10.639844 12.636689 0.000000 10 C 3.217734 2.972540 4.483155 10.352296 0.000000 11 C 2.491190 4.450861 5.924997 10.035685 1.560337 12 C 3.555362 2.423311 3.604869 10.380145 1.545644 13 C 4.660355 3.414763 4.374863 11.797657 1.533371 14 C 3.017792 5.374521 7.003107 10.081448 2.547823 15 C 1.296632 4.883449 6.480948 8.863269 2.551358 16 C 5.511298 4.288403 4.629072 12.897871 2.575567 17 C 5.487198 3.711991 4.708121 12.192220 2.545282 18 C 1.375665 5.969204 7.734277 6.862215 4.425931 19 C 6.841572 5.211313 5.172845 14.195846 3.864705 20 C 6.822387 4.735160 5.242028 13.547023 3.840311 21 C 6.031489 2.196794 1.321494 12.226782 3.589344 22 C 2.312736 6.456868 7.925800 7.773997 4.803508 23 C 7.385289 5.374209 5.438729 14.469245 4.330207 24 C 2.450213 6.675013 8.575184 5.392867 5.530115 25 C 6.382034 1.323146 1.351902 11.680744 4.115546 26 C 3.739035 7.857644 9.650155 4.830780 6.820956 27 C 2.823189 6.465172 8.545145 4.833850 5.580621 28 C 4.872162 8.708564 10.569396 3.508802 7.915588 29 C 4.207666 7.471126 9.567360 3.511695 6.871256 30 C 5.065346 8.540646 10.536367 2.591367 7.943096 31 C 6.460390 9.668708 11.670207 1.162168 9.259452 32 H 3.327432 4.964962 6.078415 10.930335 2.143536 33 H 2.933234 2.723849 4.167106 9.396775 2.156988 34 H 4.027885 3.299636 3.917584 11.056586 2.192821 35 H 2.780322 5.274874 7.146454 9.288882 2.819909 36 H 4.054361 5.497427 6.953288 11.040925 2.762342 37 H 3.255342 6.380586 7.964591 10.132148 3.498196 38 H 3.765670 1.930764 4.058497 9.666357 1.931964 39 H 5.256049 3.571033 4.960658 11.487498 2.702495 40 H 7.574478 6.041675 5.717784 15.035859 4.728090 41 H 7.565549 5.319019 5.839013 13.959552 4.710707 42 H 6.380441 3.225884 2.149958 12.836722 3.995464 43 H 3.356149 7.313541 8.666723 7.746663 5.822784 44 H 7.088915 2.102278 2.147719 11.841799 4.951012 45 H 4.102512 8.277205 9.913703 5.632716 7.117896 46 H 2.438704 5.715673 7.875847 5.656007 4.791429 47 H 5.840026 9.661633 11.448197 3.487801 8.898005 48 H 4.837743 7.602615 9.758240 3.493153 7.195272 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522310 2.527556 0.000000 14 C 1.529497 3.898468 3.074134 0.000000 15 C 1.504035 2.895959 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394543 3.839256 4.483233 17 C 3.559973 3.641991 1.396117 3.617960 4.908804 18 C 3.670325 4.422037 5.896725 4.272909 2.218035 19 C 4.437994 4.399612 2.449868 4.856649 5.819667 20 C 4.734103 4.806555 2.440365 4.676215 6.160448 21 C 4.890742 2.532265 3.596661 6.104879 5.421441 22 C 3.911260 4.560578 6.181610 4.754336 2.436683 23 C 5.066587 5.087673 2.796963 5.185887 6.520402 24 C 4.932974 5.536286 7.029426 5.321541 3.579920 25 C 5.633359 3.472238 4.210600 6.555711 6.139630 26 C 6.163796 6.680056 8.326390 6.593968 4.726975 27 C 5.207237 5.773447 7.034711 5.363775 4.112839 28 C 7.352837 7.802201 9.426202 7.666532 5.972774 29 C 6.568497 7.038840 8.302584 6.633441 5.497893 30 C 7.532609 7.964452 9.421628 7.689372 6.300909 31 C 8.906689 9.284935 10.719481 8.994739 7.711610 32 H 1.094934 2.821456 2.624948 2.153531 2.108753 33 H 2.799007 1.093227 3.462237 4.138169 2.571652 34 H 2.758716 1.090160 2.832787 4.230011 3.102871 35 H 2.161141 4.167660 3.546127 1.090867 2.735198 36 H 2.170873 4.236717 2.702659 1.093063 3.439532 37 H 2.163939 4.698976 4.014408 1.093096 2.718687 38 H 3.217230 2.403591 2.737855 3.769073 3.739956 39 H 3.742953 3.874244 2.127765 3.615124 4.931725 40 H 5.151446 5.082649 3.426008 5.639117 6.461140 41 H 5.616617 5.716585 3.426120 5.377877 7.018630 42 H 5.077138 2.872911 3.899652 6.379144 5.602047 43 H 4.946339 5.438188 7.182978 5.796188 3.496994 44 H 6.482404 4.455074 5.010492 7.271748 6.979126 45 H 6.352351 6.865268 8.598270 6.900671 4.858526 46 H 4.548558 5.164721 6.182658 4.602096 3.699440 47 H 8.294705 8.709939 10.413192 8.642028 6.871814 48 H 7.030917 7.466357 8.549198 6.963474 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629997 6.807181 0.000000 19 C 1.384363 2.782145 7.988785 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714441 4.289746 6.801722 4.473765 4.969043 22 C 6.646057 7.284093 1.372708 7.997416 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901081 7.784278 1.469617 9.252398 9.152961 25 C 4.857983 4.332351 7.233954 5.526196 5.056880 26 C 9.115661 9.143701 2.510216 10.480811 10.508670 27 C 8.093058 7.557330 2.478433 9.395450 8.929857 28 C 10.307741 10.134310 3.778591 11.665627 11.512534 29 C 9.412016 8.723534 3.757901 10.697275 10.085680 30 C 10.446908 9.952365 4.270877 11.770307 11.326916 31 C 11.791052 11.168580 5.700055 13.099975 12.533401 32 H 2.737659 3.837111 4.307424 3.962270 4.801891 33 H 4.133946 4.488785 3.596627 5.466075 5.744833 34 H 2.891814 4.132058 4.747534 4.171614 5.127124 35 H 4.570481 3.837358 4.077922 5.591403 4.993603 36 H 3.384779 2.985135 5.339002 4.164549 3.833089 37 H 4.554604 4.616776 4.296733 5.514040 5.563912 38 H 4.020757 2.915577 4.908675 5.078329 4.234400 39 H 3.349589 1.084259 6.596232 3.866306 2.150506 40 H 2.152655 3.865446 8.640534 1.083350 3.409542 41 H 3.840761 2.165719 8.911894 3.398744 1.084071 42 H 3.636462 4.776078 7.073077 4.322438 5.333945 43 H 7.563839 8.323453 2.218187 8.904274 9.574160 44 H 5.746592 4.884027 7.942148 6.309443 5.514160 45 H 9.242902 9.538831 2.743590 10.610022 10.877457 46 H 7.324385 6.592443 2.662020 8.582371 7.954144 47 H 11.242277 11.166727 4.655877 12.608747 12.543523 48 H 9.749141 8.803115 4.626057 10.979841 10.132393 21 22 23 24 25 21 C 0.000000 22 C 6.856605 0.000000 23 C 5.027927 8.836931 0.000000 24 C 7.787366 2.539047 9.789186 0.000000 25 C 2.085868 7.650958 5.590525 7.917855 0.000000 26 C 8.848063 3.031419 11.092072 1.401956 9.051505 27 C 7.923581 3.772246 9.741359 1.401714 7.696963 28 C 9.877283 4.413749 12.193212 2.423510 9.865989 29 C 9.055597 4.954798 10.973653 2.423491 8.635070 30 C 9.976478 5.219105 12.145577 2.801503 9.681209 31 C 11.199241 6.624801 13.414719 4.230701 10.752589 32 H 4.928908 4.214641 4.827459 5.685283 6.023754 33 H 3.209965 3.808729 6.128322 4.610644 3.867730 34 H 2.647307 4.569321 5.117014 6.005585 4.132810 35 H 6.379170 4.855172 5.742110 4.875794 6.502390 36 H 6.126894 5.779574 4.328581 6.383524 6.555511 37 H 6.988801 4.638183 5.938284 5.353311 7.576504 38 H 3.680185 5.649364 5.132899 5.589715 3.148863 39 H 4.686704 7.264712 3.374555 7.403915 4.290619 40 H 4.977144 8.498056 2.161357 9.968081 6.266656 41 H 5.762197 9.422133 2.143135 9.827707 5.533411 42 H 1.081279 6.921022 5.115373 8.175706 3.145668 43 H 7.592568 1.080552 9.807613 2.948251 8.455352 44 H 3.131122 8.473473 6.180161 8.484987 1.081269 45 H 9.019506 2.736430 11.338944 2.163181 9.450053 46 H 7.300040 4.031004 8.831036 2.144392 6.966472 47 H 10.741907 5.077025 13.186272 3.407542 10.790443 48 H 9.367751 5.896309 11.124337 3.407547 8.717537 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807104 6.131721 8.072743 7.510003 8.386004 33 H 5.703796 4.896819 6.796876 6.133149 6.987103 34 H 7.040944 6.451364 8.255408 7.757277 8.577408 35 H 6.207859 4.664904 7.145792 5.849099 6.997482 36 H 7.674465 6.347010 8.729956 7.584160 8.696144 37 H 6.505783 5.547773 7.602122 6.796689 7.734589 38 H 6.919725 5.225746 7.767013 6.298201 7.501568 39 H 8.792646 6.997611 9.675242 8.071275 9.359617 40 H 11.137679 10.219848 12.371574 11.549118 12.566156 41 H 11.208176 9.474967 12.139396 10.552945 11.846589 42 H 9.168316 8.474587 10.278976 9.663480 10.509713 43 H 2.925931 4.318183 4.261150 5.319273 5.301285 44 H 9.617358 8.113440 10.319528 8.928704 10.008005 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302485 3.269918 0.000000 34 H 9.937593 2.607887 1.781051 0.000000 35 H 8.238952 3.058901 4.231621 4.727255 0.000000 36 H 9.973958 2.502295 4.707785 4.531774 1.776984 37 H 9.043443 2.480500 4.849411 4.872995 1.774874 38 H 8.666301 4.031617 2.576000 3.457049 3.462729 39 H 10.507104 4.290945 4.522608 4.588531 3.514745 40 H 13.922599 4.492898 6.144047 4.650466 6.467543 41 H 12.990139 5.778975 6.599614 6.129387 5.550868 42 H 11.779404 4.885491 3.598452 2.547989 6.810841 43 H 6.636511 5.149126 4.649640 5.350333 5.912325 44 H 10.981452 6.956384 4.760066 5.184858 7.099873 45 H 4.581505 6.841120 5.911965 7.062805 6.674332 46 H 4.600254 5.557912 4.405688 5.942673 3.805797 47 H 2.671529 8.953387 7.688198 9.097340 8.165970 48 H 2.673887 8.037979 6.623028 8.282046 6.066586 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969674 4.804739 0.000000 39 H 3.118177 4.670089 2.432359 0.000000 40 H 4.977646 6.169030 6.054524 4.949560 0.000000 41 H 4.493126 6.262734 4.787557 2.503785 4.296846 42 H 6.390157 7.160939 4.508423 5.347947 4.604151 43 H 6.817051 5.601259 6.642728 8.325667 9.336498 44 H 7.238828 8.323604 3.674286 4.678566 7.084061 45 H 7.987605 6.718175 7.449224 9.299777 11.177805 46 H 5.511995 4.933249 4.312645 5.976714 9.459296 47 H 9.717391 8.516774 8.798554 10.733989 13.276852 48 H 7.828220 7.209828 6.383643 8.044735 11.889717 41 42 43 44 45 41 H 0.000000 42 H 6.216127 0.000000 43 H 10.467255 7.585148 0.000000 44 H 5.802071 4.162224 9.279737 0.000000 45 H 11.648125 9.216738 2.267007 10.098615 0.000000 46 H 8.453416 7.915318 4.784090 7.358506 4.293677 47 H 13.191756 11.096578 4.714173 11.250830 2.456485 48 H 10.495479 10.065916 6.340639 8.890884 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757726 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740833392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 1619 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3382 2963. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000276 -0.000001087 -0.000000558 2 9 0.000000112 -0.000000913 -0.000000190 3 9 0.000000041 0.000000123 -0.000000288 4 8 -0.000000087 0.000000461 0.000000217 5 7 -0.000000018 -0.000000265 0.000000917 6 7 -0.000000001 -0.000000185 -0.000000411 7 7 -0.000000511 -0.000000255 0.000000937 8 7 -0.000000700 -0.000000814 0.000001349 9 7 -0.000000090 0.000001123 0.000000258 10 6 -0.000000103 0.000000018 -0.000000034 11 6 0.000000132 -0.000000285 -0.000000627 12 6 -0.000000031 -0.000000493 0.000000411 13 6 0.000000081 -0.000000016 0.000000079 14 6 0.000000089 0.000000455 -0.000000821 15 6 -0.000000036 -0.000000081 -0.000000599 16 6 0.000000119 -0.000000317 -0.000000544 17 6 0.000000006 0.000000450 0.000000039 18 6 0.000000265 -0.000000246 -0.000000285 19 6 -0.000000053 -0.000000406 -0.000000388 20 6 0.000000060 0.000000536 -0.000000114 21 6 -0.000000038 -0.000000542 0.000001131 22 6 0.000000003 -0.000000654 -0.000000531 23 6 0.000000009 0.000000040 0.000000024 24 6 -0.000000002 0.000000004 -0.000000284 25 6 0.000000389 0.000000296 0.000001764 26 6 -0.000000035 -0.000000153 -0.000000282 27 6 0.000000019 0.000000472 0.000000044 28 6 0.000000084 0.000000126 -0.000000252 29 6 -0.000000049 0.000000851 0.000000029 30 6 -0.000000072 0.000000582 0.000000095 31 6 -0.000000011 0.000000913 0.000000167 32 1 0.000000138 -0.000000532 -0.000000701 33 1 -0.000000070 -0.000000464 0.000000407 34 1 0.000000028 -0.000000779 0.000000219 35 1 0.000000085 0.000000608 -0.000000772 36 1 0.000000125 0.000000407 -0.000000965 37 1 0.000000214 0.000000181 -0.000001300 38 1 -0.000000095 0.000000442 0.000000467 39 1 -0.000000067 0.000000808 0.000000060 40 1 0.000000123 -0.000000711 -0.000000407 41 1 -0.000000036 0.000000881 -0.000000013 42 1 -0.000000063 -0.000001106 0.000000934 43 1 0.000000095 -0.000001057 -0.000000540 44 1 -0.000000330 0.000000287 0.000001784 45 1 0.000000103 -0.000000567 -0.000000402 46 1 -0.000000043 0.000000727 -0.000000060 47 1 0.000000014 -0.000000078 -0.000000175 48 1 -0.000000071 0.000001216 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001784 RMS 0.000000520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000057 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= 1.68D-11 DEPred=-1.47D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-7.38013119D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A23 1.87843 0.00000 0.00000 -0.00000 -0.00000 1.87843 A24 1.89247 0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 0.00000 0.00000 0.00000 0.00000 1.94474 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A29 2.02960 -0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 -0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 -0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 -0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05250 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A47 2.20868 0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 -0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92267 0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 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2.10118 A77 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D2 3.12694 0.00000 0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D4 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D5 -2.79238 -0.00000 0.00000 -0.00000 -0.00000 -2.79238 D6 -0.71241 0.00000 0.00000 -0.00000 -0.00000 -0.71241 D7 1.41114 0.00000 0.00000 -0.00000 -0.00000 1.41114 D8 3.10118 0.00000 0.00000 -0.00000 -0.00000 3.10118 D9 0.00207 0.00000 0.00000 0.00001 0.00001 0.00208 D10 -0.99656 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.498187D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740242 -1.726689 2.571945 2 9 0 -3.562993 -1.071734 1.753725 3 9 0 -7.004175 -1.083845 -1.411531 4 8 0 -0.860873 0.258452 -1.269389 5 7 0 -2.103467 2.031835 0.710602 6 7 0 1.541901 -1.033024 0.241348 7 7 0 -1.798981 2.729512 -0.403062 8 7 0 -3.482936 3.731101 0.711424 9 7 0 8.620923 0.986161 -1.665618 10 6 0 -1.547674 -0.221116 -0.144926 11 6 0 -0.889163 -1.576751 0.259140 12 6 0 -1.407290 0.798726 1.007995 13 6 0 -3.027263 -0.455952 -0.471874 14 6 0 -0.801474 -2.524453 -0.938162 15 6 0 0.471845 -1.400745 0.874606 16 6 0 -3.961824 -0.867184 0.477986 17 6 0 -3.505975 -0.269871 -1.770084 18 6 0 2.641018 -0.979567 1.066900 19 6 0 -5.299322 -1.084678 0.194688 20 6 0 -4.839747 -0.476108 -2.105849 21 6 0 -3.110455 2.639860 1.357024 22 6 0 2.392183 -1.322845 2.372491 23 6 0 -5.716746 -0.880308 -1.111880 24 6 0 3.933583 -0.568409 0.501215 25 6 0 -2.655887 3.736683 -0.357967 26 6 0 5.117460 -0.612714 1.250849 27 6 0 3.990435 -0.117252 -0.824691 28 6 0 6.322815 -0.213600 0.698905 29 6 0 5.191555 0.283477 -1.386934 30 6 0 6.367433 0.238908 -0.627072 31 6 0 7.609996 0.650971 -1.200530 32 1 0 -1.538704 -2.019635 1.021263 33 1 0 -0.345910 1.022486 1.144187 34 1 0 -1.815386 0.405588 1.939310 35 1 0 -0.137763 -2.106965 -1.696570 36 1 0 -1.789390 -2.680569 -1.379111 37 1 0 -0.406945 -3.493533 -0.621793 38 1 0 -1.036874 1.216823 -1.329790 39 1 0 -2.794826 0.038122 -2.528388 40 1 0 -5.988627 -1.401971 0.967883 41 1 0 -5.200493 -0.328860 -3.117476 42 1 0 -3.527734 2.261406 2.279962 43 1 0 3.074641 -1.355104 3.209631 44 1 0 -2.674851 4.499374 -1.124182 45 1 0 5.104031 -0.969954 2.275521 46 1 0 3.073671 -0.085968 -1.403048 47 1 0 7.234567 -0.252416 1.285433 48 1 0 5.227043 0.633155 -2.413332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429027 0.000000 3 F 8.732544 4.675546 0.000000 4 O 4.610879 4.267325 6.289843 0.000000 5 N 5.067325 3.584754 6.182867 2.934159 0.000000 6 N 2.560374 5.324352 8.704596 3.118262 4.785631 7 N 5.929254 4.713060 6.530907 2.781493 1.348967 8 N 7.147325 4.915284 6.331648 4.781017 2.188708 9 N 9.349954 12.820868 15.763666 9.517932 11.034147 10 C 3.857811 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104544 6.358260 2.388550 3.834090 12 C 3.665455 2.949879 6.381481 2.403528 1.446949 13 C 5.007365 2.370545 4.134372 2.416536 2.905293 14 C 3.915887 4.120999 6.385368 2.803177 5.017307 15 C 1.749068 4.142586 7.824176 3.020892 4.294384 16 C 5.218510 1.352190 3.587912 3.733132 3.451364 17 C 6.245470 3.614341 3.609503 2.743426 3.663152 18 C 2.536987 6.242594 9.959079 4.387959 5.630775 19 C 6.522260 2.333582 2.342320 4.862854 4.493586 20 C 7.387963 4.108671 2.352906 4.131668 4.659335 21 C 5.947324 3.760065 6.057386 4.198782 1.342230 22 C 1.712244 5.992499 10.132496 5.132852 5.850352 23 C 7.481953 3.589845 1.337420 4.990098 4.985759 24 C 3.978311 7.617136 11.115701 5.177407 6.576555 25 C 7.068700 5.329442 6.576861 4.018812 2.086508 26 C 4.705983 8.707115 12.419512 6.546068 7.708910 27 C 4.969022 8.038254 11.052607 4.886113 6.641637 28 C 6.079707 9.978890 13.521092 7.463403 8.720341 29 C 6.287104 9.399066 12.272163 6.053621 7.789336 30 C 6.764803 10.295598 13.459753 7.256815 8.761285 31 C 8.190138 11.684649 14.718291 8.480238 9.995528 32 H 2.772008 2.352183 6.055209 3.300943 4.102423 33 H 3.282710 3.886761 7.436452 2.583463 2.072628 34 H 3.387930 2.295877 6.353745 3.350894 2.058493 35 H 4.374440 4.970758 6.948066 2.510094 5.175725 36 H 4.787460 3.943182 5.453858 3.084158 5.164523 37 H 3.825931 4.633448 7.067795 3.834427 5.931539 38 H 5.200571 4.596393 6.395970 0.976267 2.442348 39 H 6.451718 4.489805 4.497199 2.318145 3.865737 40 H 6.925037 2.571051 2.606560 5.835773 5.191501 41 H 8.343608 5.192482 2.594902 4.753175 5.460645 42 H 5.848571 3.374610 6.074822 4.870509 2.131696 43 H 2.448292 6.801334 11.091044 6.176848 6.673028 44 H 8.005504 6.333118 7.070922 4.614869 3.127565 45 H 4.438825 8.683314 12.657645 7.046662 7.962897 46 H 4.892590 7.415002 10.127132 3.951851 5.979579 47 H 6.782687 10.838721 14.515738 8.504366 9.630530 48 H 7.110080 9.876018 12.391706 6.205782 8.090219 6 7 8 9 10 6 N 0.000000 7 N 5.072813 0.000000 8 N 6.940234 2.254099 0.000000 9 N 7.604353 10.639912 12.636789 0.000000 10 C 3.217744 2.972540 4.483146 10.352314 0.000000 11 C 2.491190 4.450863 5.924991 10.035684 1.560337 12 C 3.555388 2.423311 3.604869 10.380193 1.545644 13 C 4.660360 3.414760 4.374842 11.797667 1.533370 14 C 3.017782 5.374523 7.003094 10.081427 2.547822 15 C 1.296631 4.883453 6.480955 8.863269 2.551359 16 C 5.511306 4.288398 4.629045 12.897886 2.575567 17 C 5.487195 3.711991 4.708099 12.192219 2.545281 18 C 1.375665 5.969225 7.734311 6.862216 4.425937 19 C 6.841577 5.211309 5.172814 14.195857 3.864704 20 C 6.822383 4.735160 5.242001 13.547018 3.840310 21 C 6.031520 2.196794 1.321494 12.226869 3.589335 22 C 2.312736 6.456868 7.925815 7.773998 4.803506 23 C 7.385289 5.374207 5.438698 14.469246 4.330206 24 C 2.450213 6.675050 8.575239 5.392867 5.530126 25 C 6.382061 1.323146 1.351902 11.680829 4.115543 26 C 3.739035 7.857675 9.650209 4.830780 6.820965 27 C 2.823189 6.465228 8.545218 4.833850 5.580638 28 C 4.872162 8.708606 10.569465 3.508803 7.915599 29 C 4.207666 7.471191 9.567446 3.511695 6.871274 30 C 5.065346 8.540704 10.536450 2.591367 7.943111 31 C 6.460390 9.668772 11.670301 1.162168 9.259469 32 H 3.327431 4.964962 6.078405 10.930333 2.143536 33 H 2.933269 2.723845 4.167111 9.396830 2.156988 34 H 4.027910 3.299636 3.917584 11.056633 2.192823 35 H 2.780314 5.274876 7.146442 9.288863 2.819906 36 H 4.054354 5.497430 6.953269 11.040906 2.762344 37 H 3.255322 6.380588 7.964580 10.132110 3.498196 38 H 3.765682 1.930767 4.058494 9.666386 1.931964 39 H 5.256043 3.571036 4.960642 11.487493 2.702495 40 H 7.574485 6.041670 5.717752 15.035873 4.728089 41 H 7.565542 5.319020 5.838987 13.959539 4.710706 42 H 6.380471 3.225883 2.149958 12.836811 3.995452 43 H 3.356148 7.313538 8.666738 7.746665 5.822781 44 H 7.088942 2.102278 2.147719 11.841889 4.951010 45 H 4.102513 8.277224 9.913744 5.632717 7.117901 46 H 2.438704 5.715736 7.875920 5.656006 4.791448 47 H 5.840026 9.661671 11.448265 3.487802 8.898015 48 H 4.837742 7.602691 9.758335 3.493153 7.195292 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074127 0.000000 15 C 1.504035 2.895966 3.866445 2.483986 0.000000 16 C 3.161112 3.095450 1.394543 3.839249 4.483238 17 C 3.559971 3.641992 1.396117 3.617950 4.908800 18 C 3.670325 4.422058 5.896729 4.272903 2.218035 19 C 4.437994 4.399613 2.449868 4.856639 5.819670 20 C 4.734100 4.806556 2.440365 4.676202 6.160445 21 C 4.890736 2.532265 3.596643 6.104867 5.421448 22 C 3.911260 4.560583 6.181610 4.754338 2.436683 23 C 5.066585 5.087674 2.796963 5.185874 6.520402 24 C 4.932974 5.536317 7.029432 5.321529 3.579921 25 C 5.633358 3.472238 4.210592 6.555707 6.139635 26 C 6.163796 6.680084 8.326396 6.593959 4.726975 27 C 5.207236 5.773491 7.034719 5.363756 4.112838 28 C 7.352837 7.802235 9.426209 7.666520 5.972774 29 C 6.568496 7.038887 8.302593 6.633420 5.497893 30 C 7.532608 7.964495 9.421636 7.689354 6.300909 31 C 8.906688 9.284981 10.719491 8.994719 7.711610 32 H 1.094934 2.821455 2.624951 2.153531 2.108754 33 H 2.799012 1.093227 3.462237 4.138175 2.571662 34 H 2.758719 1.090160 2.832791 4.230013 3.102880 35 H 2.161141 4.167663 3.546115 1.090867 2.735199 36 H 2.170873 4.236717 2.702653 1.093063 3.439531 37 H 2.163939 4.698978 4.014404 1.093096 2.718685 38 H 3.217230 2.403591 2.737854 3.769075 3.739954 39 H 3.742950 3.874245 2.127766 3.615116 4.931719 40 H 5.151446 5.082649 3.426008 5.639107 6.461146 41 H 5.616613 5.716586 3.426120 5.377863 7.018624 42 H 5.077128 2.872910 3.899628 6.379127 5.602054 43 H 4.946339 5.438189 7.182978 5.796191 3.496994 44 H 6.482404 4.455074 5.010484 7.271746 6.979130 45 H 6.352352 6.865287 8.598274 6.900668 4.858528 46 H 4.548556 5.164768 6.182667 4.602073 3.699439 47 H 8.294705 8.709969 10.413198 8.642018 6.871815 48 H 7.030915 7.466409 8.549209 6.963449 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630006 6.807178 0.000000 19 C 1.384363 2.782145 7.988793 0.000000 20 C 2.756790 1.390762 8.141355 2.423641 0.000000 21 C 3.714418 4.289729 6.801755 4.473740 4.969023 22 C 6.646066 7.284089 1.372708 7.997425 8.548292 23 C 2.368036 2.386078 8.637659 1.386769 1.385813 24 C 7.901092 7.784276 1.469617 9.252406 9.152957 25 C 4.857971 4.332344 7.233980 5.526183 5.056871 26 C 9.115673 9.143699 2.510216 10.480820 10.508666 27 C 8.093070 7.557329 2.478433 9.395458 8.929852 28 C 10.307754 10.134308 3.778591 11.665637 11.512530 29 C 9.412029 8.723533 3.757900 10.697284 10.085674 30 C 10.446921 9.952363 4.270877 11.770317 11.326911 31 C 11.791066 11.168579 5.700055 13.099985 12.533396 32 H 2.737664 3.837114 4.307425 3.962274 4.801894 33 H 4.133947 4.488783 3.596655 5.466076 5.744832 34 H 2.891819 4.132063 4.747557 4.171620 5.127130 35 H 4.570469 3.837339 4.077919 5.591388 4.993581 36 H 3.384767 2.985128 5.338998 4.164533 3.833076 37 H 4.554601 4.616769 4.296719 5.514034 5.563902 38 H 4.020755 2.915576 4.908680 5.078327 4.234398 39 H 3.349589 1.084259 6.596225 3.866306 2.150506 40 H 2.152655 3.865446 8.640544 1.083350 3.409542 41 H 3.840760 2.165719 8.911887 3.398744 1.084071 42 H 3.636431 4.776056 7.073113 4.322404 5.333919 43 H 7.563848 8.323449 2.218187 8.904284 9.574158 44 H 5.746581 4.884021 7.942172 6.309430 5.514151 45 H 9.242913 9.538828 2.743591 10.610033 10.877454 46 H 7.324397 6.592442 2.662020 8.582377 7.954139 47 H 11.242290 11.166724 4.655877 12.608757 12.543520 48 H 9.749155 8.803115 4.626057 10.979849 10.132387 21 22 23 24 25 21 C 0.000000 22 C 6.856620 0.000000 23 C 5.027904 8.836934 0.000000 24 C 7.787418 2.539047 9.789188 0.000000 25 C 2.085868 7.650963 5.590514 7.917898 0.000000 26 C 8.848113 3.031420 11.092075 1.401956 9.051545 27 C 7.923647 3.772246 9.741359 1.401714 7.697028 28 C 9.877345 4.413750 12.193214 2.423510 9.866043 29 C 9.055673 4.954799 10.973653 2.423491 8.635146 30 C 9.976552 5.219106 12.145578 2.801503 9.681279 31 C 11.199323 6.624802 13.414720 4.230702 10.752669 32 H 4.928898 4.214642 4.827463 5.685282 6.023751 33 H 3.209971 3.808735 6.128323 4.610685 3.867729 34 H 2.647307 4.569329 5.117020 6.005616 4.132810 35 H 6.379160 4.855176 5.742090 4.875784 6.502386 36 H 6.126877 5.779575 4.328565 6.383515 6.555507 37 H 6.988791 4.638184 5.938275 5.353287 7.576501 38 H 3.680182 5.649356 5.132898 5.589729 3.148863 39 H 4.686692 7.264703 3.374555 7.403908 4.290616 40 H 4.977118 8.498068 2.161357 9.968092 6.266642 41 H 5.762179 9.422127 2.143135 9.827699 5.533404 42 H 1.081279 6.921043 5.115342 8.175759 3.145668 43 H 7.592583 1.080552 9.807618 2.948251 8.455353 44 H 3.131122 8.473476 6.180149 8.485030 1.081269 45 H 9.019545 2.736431 11.338948 2.163181 9.450080 46 H 7.300107 4.031004 8.831035 2.144392 6.966541 47 H 10.741968 5.077026 13.186275 3.407542 10.790493 48 H 9.367834 5.896310 11.124336 3.407547 8.717625 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807104 6.131720 8.072742 7.510002 8.386002 33 H 5.703829 4.896873 6.796917 6.133207 6.987155 34 H 7.040971 6.451405 8.255442 7.757321 8.577449 35 H 6.207854 4.664885 7.145782 5.849078 6.997466 36 H 7.674457 6.346995 8.729946 7.584142 8.696129 37 H 6.505765 5.547738 7.602097 6.796650 7.734556 38 H 6.919735 5.225774 7.767028 6.298232 7.501593 39 H 8.792639 6.997606 9.675234 8.071270 9.359611 40 H 11.137692 10.219858 12.371588 11.549128 12.566169 41 H 11.208167 9.474957 12.139386 10.552933 11.846578 42 H 9.168371 8.474653 10.279042 9.663557 10.509790 43 H 2.925932 4.318184 4.261152 5.319274 5.301287 44 H 9.617397 8.113505 10.319582 8.928783 10.008077 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302539 3.269919 0.000000 34 H 9.937637 2.607887 1.781051 0.000000 35 H 8.238935 3.058901 4.231630 4.727258 0.000000 36 H 9.973941 2.502293 4.707790 4.531773 1.776983 37 H 9.043407 2.480501 4.849417 4.872998 1.774873 38 H 8.666329 4.031618 2.575997 3.457050 3.462729 39 H 10.507098 4.290947 4.522606 4.588536 3.514726 40 H 13.922612 4.492902 6.144048 4.650471 6.467529 41 H 12.990127 5.778978 6.599613 6.129393 5.550844 42 H 11.779489 4.885476 3.598460 2.547987 6.810828 43 H 6.636513 5.149127 4.649641 5.350338 5.912330 44 H 10.981535 6.956382 4.760065 5.184858 7.099870 45 H 4.581505 6.841120 5.911987 7.062824 6.674332 46 H 4.600254 5.557910 4.405748 5.942716 3.805772 47 H 2.671529 8.953386 7.688234 9.097371 8.165962 48 H 2.673887 8.037977 6.623090 8.282094 6.066560 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969682 4.804740 0.000000 39 H 3.118176 4.670082 2.432359 0.000000 40 H 4.977629 6.169025 6.054522 4.949560 0.000000 41 H 4.493114 6.262723 4.787556 2.503785 4.296846 42 H 6.390131 7.160924 4.508419 5.347931 4.604115 43 H 6.817052 5.601262 6.642718 8.325658 9.336512 44 H 7.238826 8.323602 3.674287 4.678563 7.084047 45 H 7.987602 6.718165 7.449226 9.299769 11.177818 46 H 5.511977 4.933209 4.312680 5.976709 9.459304 47 H 9.717382 8.516752 8.798567 10.733981 13.276866 48 H 7.828199 7.209784 6.383681 8.044730 11.889727 41 42 43 44 45 41 H 0.000000 42 H 6.216103 0.000000 43 H 10.467250 7.585169 0.000000 44 H 5.802063 4.162224 9.279737 0.000000 45 H 11.648118 9.216782 2.267008 10.098640 0.000000 46 H 8.453405 7.915382 4.784090 7.358576 4.293677 47 H 13.191746 11.096644 4.714174 11.250881 2.456484 48 H 10.495466 10.065998 6.340640 8.890978 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757734 0.0628112 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735505957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2253 2199. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2404 724. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000012 -0.000000732 -0.000000708 2 9 0.000000056 -0.000000849 -0.000000444 3 9 0.000000005 0.000000123 -0.000000245 4 8 0.000000013 0.000000410 0.000000088 5 7 -0.000000204 -0.000000565 0.000000743 6 7 0.000000082 0.000000193 -0.000000344 7 7 0.000000221 0.000000440 0.000001443 8 7 0.000000371 0.000000010 0.000001785 9 7 -0.000000094 0.000001147 0.000000292 10 6 0.000000093 -0.000000092 0.000000010 11 6 0.000000051 -0.000000032 -0.000000474 12 6 -0.000000046 -0.000000452 0.000000334 13 6 -0.000000070 0.000000002 -0.000000225 14 6 0.000000159 0.000000169 -0.000000992 15 6 0.000000184 -0.000000582 -0.000000432 16 6 0.000000024 -0.000000503 0.000000069 17 6 -0.000000042 0.000000481 -0.000000045 18 6 -0.000000097 -0.000000254 -0.000000413 19 6 0.000000165 -0.000000375 -0.000000186 20 6 -0.000000069 0.000000503 -0.000000032 21 6 -0.000000244 -0.000000942 0.000000987 22 6 0.000000218 -0.000000928 -0.000000487 23 6 0.000000055 0.000000132 -0.000000414 24 6 0.000000078 0.000000068 -0.000000189 25 6 -0.000000975 -0.000000485 0.000001070 26 6 0.000000148 -0.000000204 -0.000000273 27 6 -0.000000031 0.000000613 -0.000000189 28 6 -0.000000053 0.000000072 -0.000000055 29 6 -0.000000021 0.000000807 0.000000092 30 6 0.000000012 0.000000632 -0.000000034 31 6 -0.000000125 0.000000878 0.000000164 32 1 0.000000126 -0.000000429 -0.000000713 33 1 -0.000000032 -0.000000464 0.000000460 34 1 -0.000000016 -0.000000917 0.000000217 35 1 0.000000099 0.000000658 -0.000000762 36 1 0.000000136 0.000000424 -0.000000945 37 1 0.000000166 0.000000233 -0.000001277 38 1 -0.000000100 0.000000429 0.000000558 39 1 -0.000000037 0.000000783 0.000000132 40 1 0.000000062 -0.000000735 -0.000000385 41 1 -0.000000039 0.000000880 0.000000006 42 1 -0.000000144 -0.000001059 0.000000994 43 1 0.000000145 -0.000001044 -0.000000531 44 1 -0.000000246 0.000000265 0.000001816 45 1 0.000000076 -0.000000577 -0.000000431 46 1 -0.000000016 0.000000699 -0.000000040 47 1 0.000000038 -0.000000064 -0.000000175 48 1 -0.000000094 0.000001229 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001816 RMS 0.000000526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000456 RMS 0.000000066 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= -2.82D-11 DEPred=-1.50D-11 R= 1.88D+00 Trust test= 1.88D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-1.12757537D-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= 2.34390895D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 -0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 -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 0.000135 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.042841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740236 -1.726730 2.571934 2 9 0 -3.562982 -1.071729 1.753732 3 9 0 -7.004193 -1.083822 -1.411493 4 8 0 -0.860878 0.258421 -1.269412 5 7 0 -2.103436 2.031830 0.710578 6 7 0 1.541892 -1.033032 0.241345 7 7 0 -1.798953 2.729495 -0.403094 8 7 0 -3.482867 3.731127 0.711415 9 7 0 8.620902 0.986233 -1.665584 10 6 0 -1.547674 -0.221134 -0.144941 11 6 0 -0.889170 -1.576771 0.259131 12 6 0 -1.407273 0.798714 1.007974 13 6 0 -3.027267 -0.455960 -0.471874 14 6 0 -0.801484 -2.524478 -0.938167 15 6 0 0.471839 -1.400769 0.874598 16 6 0 -3.961824 -0.867181 0.477996 17 6 0 -3.505990 -0.269880 -1.770081 18 6 0 2.641009 -0.979581 1.066898 19 6 0 -5.299326 -1.084665 0.194710 20 6 0 -4.839767 -0.476107 -2.105833 21 6 0 -3.110400 2.639881 1.357014 22 6 0 2.392176 -1.322880 2.372484 23 6 0 -5.716760 -0.880295 -1.111855 24 6 0 3.933571 -0.568407 0.501219 25 6 0 -2.655842 3.736680 -0.357995 26 6 0 5.117449 -0.612716 1.250854 27 6 0 3.990421 -0.117228 -0.824680 28 6 0 6.322801 -0.213585 0.698916 29 6 0 5.191539 0.283518 -1.386915 30 6 0 6.367417 0.238945 -0.627053 31 6 0 7.609977 0.651027 -1.200503 32 1 0 -1.538713 -2.019648 1.021255 33 1 0 -0.345889 1.022461 1.144160 34 1 0 -1.815369 0.405584 1.939292 35 1 0 -0.137768 -2.106999 -1.696574 36 1 0 -1.789400 -2.680587 -1.379119 37 1 0 -0.406966 -3.493561 -0.621793 38 1 0 -1.036869 1.216793 -1.329816 39 1 0 -2.794845 0.038104 -2.528392 40 1 0 -5.988627 -1.401949 0.967913 41 1 0 -5.200521 -0.328859 -3.117458 42 1 0 -3.527670 2.261444 2.279963 43 1 0 3.074635 -1.355147 3.209623 44 1 0 -2.674803 4.499365 -1.124216 45 1 0 5.104022 -0.969974 2.275519 46 1 0 3.073658 -0.085941 -1.403037 47 1 0 7.234553 -0.252405 1.285444 48 1 0 5.227025 0.633213 -2.413307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429014 0.000000 3 F 8.732537 4.675545 0.000000 4 O 4.610892 4.267326 6.289844 0.000000 5 N 5.067335 3.584762 6.182871 2.934159 0.000000 6 N 2.560373 5.324336 8.704598 3.118259 4.785601 7 N 5.929266 4.713067 6.530910 2.781492 1.348967 8 N 7.147330 4.915310 6.331684 4.781024 2.188708 9 N 9.349953 12.820841 15.763670 9.517920 11.034077 10 C 3.857817 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104540 6.358262 2.388551 3.834090 12 C 3.665465 2.949881 6.381479 2.403529 1.446949 13 C 5.007365 2.370545 4.134372 2.416537 2.905298 14 C 3.915879 4.121003 6.385384 2.803173 5.017308 15 C 1.749067 4.142575 7.824176 3.020898 4.294377 16 C 5.218502 1.352190 3.587912 3.733133 3.451372 17 C 6.245473 3.614341 3.609503 2.743427 3.663154 18 C 2.536987 6.242575 9.959077 4.387962 5.630748 19 C 6.522250 2.333582 2.342320 4.862855 4.493592 20 C 7.387962 4.108672 2.352906 4.131669 4.659338 21 C 5.947328 3.760089 6.057411 4.198787 1.342230 22 C 1.712244 5.992482 10.132492 5.132863 5.850345 23 C 7.481947 3.589845 1.337420 4.990099 4.985764 24 C 3.978311 7.617115 11.115702 5.177405 6.576512 25 C 7.068710 5.329455 6.576873 4.018813 2.086508 26 C 4.705983 8.707093 12.419511 6.546068 7.708872 27 C 4.969022 8.038232 11.052610 4.886102 6.641578 28 C 6.079707 9.978866 13.521092 7.463401 8.720292 29 C 6.287104 9.399042 12.272168 6.053609 7.789270 30 C 6.764803 10.295574 13.459756 7.256807 8.761224 31 C 8.190137 11.684623 14.718294 8.480228 9.995461 32 H 2.772005 2.352177 6.055205 3.300942 4.102426 33 H 3.282721 3.886760 7.436451 2.583467 2.072628 34 H 3.387937 2.295874 6.353738 3.350894 2.058493 35 H 4.374432 4.970763 6.948090 2.510093 5.175725 36 H 4.787454 3.943193 5.453877 3.084147 5.164526 37 H 3.825918 4.633446 7.067806 3.834425 5.931540 38 H 5.200584 4.596395 6.395972 0.976267 2.442347 39 H 6.451725 4.489805 4.497199 2.318145 3.865736 40 H 6.925024 2.571052 2.606559 5.835774 5.191509 41 H 8.343609 5.192482 2.594902 4.753176 5.460646 42 H 5.848572 3.374642 6.074856 4.870518 2.131697 43 H 2.448293 6.801316 11.091037 6.176861 6.673024 44 H 8.005515 6.333130 7.070936 4.614869 3.127565 45 H 4.438825 8.683293 12.657642 7.046667 7.962871 46 H 4.892590 7.414982 10.127138 3.951836 5.979516 47 H 6.782687 10.838697 14.515737 8.504365 9.630484 48 H 7.110079 9.875994 12.391712 6.205765 8.090145 6 7 8 9 10 6 N 0.000000 7 N 5.072786 0.000000 8 N 6.940200 2.254099 0.000000 9 N 7.604354 10.639841 12.636684 0.000000 10 C 3.217734 2.972540 4.483156 10.352296 0.000000 11 C 2.491190 4.450861 5.924998 10.035685 1.560337 12 C 3.555361 2.423311 3.604869 10.380143 1.545644 13 C 4.660355 3.414763 4.374865 11.797657 1.533371 14 C 3.017792 5.374521 7.003108 10.081448 2.547823 15 C 1.296632 4.883448 6.480948 8.863269 2.551358 16 C 5.511297 4.288404 4.629074 12.897871 2.575567 17 C 5.487199 3.711991 4.708123 12.192221 2.545282 18 C 1.375665 5.969203 7.734274 6.862215 4.425930 19 C 6.841572 5.211314 5.172848 14.195846 3.864705 20 C 6.822388 4.735161 5.242030 13.547024 3.840311 21 C 6.031487 2.196793 1.321494 12.226778 3.589344 22 C 2.312736 6.456867 7.925797 7.773997 4.803508 23 C 7.385289 5.374210 5.438732 14.469246 4.330207 24 C 2.450213 6.675011 8.575181 5.392867 5.530115 25 C 6.382032 1.323146 1.351902 11.680741 4.115546 26 C 3.739035 7.857642 9.650150 4.830780 6.820956 27 C 2.823189 6.465169 8.545142 4.833850 5.580621 28 C 4.872162 8.708561 10.569391 3.508802 7.915588 29 C 4.207666 7.471123 9.567356 3.511695 6.871256 30 C 5.065346 8.540644 10.536362 2.591367 7.943095 31 C 6.460390 9.668705 11.670203 1.162168 9.259451 32 H 3.327432 4.964962 6.078416 10.930335 2.143536 33 H 2.933232 2.723849 4.167105 9.396772 2.156988 34 H 4.027884 3.299636 3.917584 11.056584 2.192821 35 H 2.780322 5.274874 7.146454 9.288883 2.819909 36 H 4.054362 5.497427 6.953290 11.040925 2.762343 37 H 3.255342 6.380586 7.964592 10.132149 3.498196 38 H 3.765670 1.930764 4.058497 9.666356 1.931964 39 H 5.256050 3.571033 4.960659 11.487500 2.702495 40 H 7.574478 6.041676 5.717788 15.035859 4.728089 41 H 7.565550 5.319019 5.839015 13.959554 4.710707 42 H 6.380438 3.225883 2.149958 12.836717 3.995464 43 H 3.356149 7.313540 8.666721 7.746663 5.822784 44 H 7.088914 2.102278 2.147719 11.841796 4.951011 45 H 4.102512 8.277203 9.913699 5.632716 7.117896 46 H 2.438704 5.715671 7.875844 5.656006 4.791428 47 H 5.840026 9.661631 11.448193 3.487801 8.898004 48 H 4.837743 7.602612 9.758236 3.493153 7.195272 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522310 2.527556 0.000000 14 C 1.529497 3.898467 3.074135 0.000000 15 C 1.504035 2.895958 3.866445 2.483987 0.000000 16 C 3.161111 3.095451 1.394543 3.839257 4.483233 17 C 3.559973 3.641990 1.396117 3.617961 4.908804 18 C 3.670325 4.422035 5.896724 4.272909 2.218035 19 C 4.437994 4.399612 2.449868 4.856650 5.819666 20 C 4.734103 4.806555 2.440365 4.676216 6.160448 21 C 4.890742 2.532265 3.596662 6.104880 5.421440 22 C 3.911260 4.560577 6.181609 4.754337 2.436683 23 C 5.066587 5.087673 2.796963 5.185888 6.520402 24 C 4.932975 5.536284 7.029426 5.321541 3.579921 25 C 5.633358 3.472238 4.210600 6.555710 6.139629 26 C 6.163796 6.680054 8.326390 6.593968 4.726975 27 C 5.207237 5.773445 7.034711 5.363775 4.112839 28 C 7.352837 7.802199 9.426202 7.666532 5.972774 29 C 6.568497 7.038838 8.302584 6.633441 5.497893 30 C 7.532609 7.964450 9.421628 7.689372 6.300909 31 C 8.906689 9.284933 10.719482 8.994739 7.711610 32 H 1.094934 2.821456 2.624947 2.153531 2.108753 33 H 2.799007 1.093227 3.462237 4.138168 2.571651 34 H 2.758716 1.090160 2.832786 4.230012 3.102870 35 H 2.161141 4.167660 3.546128 1.090867 2.735198 36 H 2.170873 4.236717 2.702661 1.093063 3.439532 37 H 2.163939 4.698976 4.014408 1.093096 2.718687 38 H 3.217230 2.403591 2.737855 3.769072 3.739956 39 H 3.742953 3.874243 2.127765 3.615125 4.931726 40 H 5.151446 5.082649 3.426008 5.639119 6.461140 41 H 5.616617 5.716584 3.426120 5.377878 7.018630 42 H 5.077138 2.872911 3.899653 6.379146 5.602046 43 H 4.946339 5.438186 7.182978 5.796188 3.496994 44 H 6.482404 4.455074 5.010492 7.271747 6.979126 45 H 6.352351 6.865267 8.598270 6.900671 4.858527 46 H 4.548558 5.164719 6.182658 4.602097 3.699440 47 H 8.294705 8.709936 10.413191 8.642029 6.871814 48 H 7.030917 7.466355 8.549199 6.963474 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629996 6.807182 0.000000 19 C 1.384363 2.782145 7.988784 0.000000 20 C 2.756790 1.390762 8.141359 2.423641 0.000000 21 C 3.714443 4.289747 6.801719 4.473767 4.969044 22 C 6.646056 7.284093 1.372708 7.997415 8.548295 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901080 7.784279 1.469617 9.252398 9.152962 25 C 4.857984 4.332351 7.233952 5.526197 5.056880 26 C 9.115660 9.143702 2.510216 10.480810 10.508671 27 C 8.093058 7.557332 2.478433 9.395450 8.929858 28 C 10.307740 10.134311 3.778591 11.665627 11.512535 29 C 9.412016 8.723535 3.757901 10.697275 10.085681 30 C 10.446907 9.952366 4.270877 11.770307 11.326917 31 C 11.791051 11.168581 5.700055 13.099975 12.533402 32 H 2.737659 3.837111 4.307424 3.962269 4.801891 33 H 4.133946 4.488785 3.596624 5.466075 5.744833 34 H 2.891814 4.132058 4.747532 4.171614 5.127124 35 H 4.570482 3.837359 4.077922 5.591404 4.993605 36 H 3.384781 2.985136 5.339002 4.164551 3.833091 37 H 4.554604 4.616777 4.296734 5.514041 5.563913 38 H 4.020758 2.915577 4.908675 5.078329 4.234400 39 H 3.349589 1.084259 6.596234 3.866306 2.150506 40 H 2.152655 3.865446 8.640533 1.083350 3.409542 41 H 3.840761 2.165719 8.911895 3.398744 1.084071 42 H 3.636465 4.776079 7.073074 4.322440 5.333947 43 H 7.563838 8.323453 2.218187 8.904273 9.574160 44 H 5.746593 4.884027 7.942147 6.309443 5.514160 45 H 9.242901 9.538832 2.743590 10.610022 10.877457 46 H 7.324385 6.592444 2.662021 8.582371 7.954146 47 H 11.242276 11.166727 4.655877 12.608746 12.543524 48 H 9.749141 8.803117 4.626057 10.979841 10.132395 21 22 23 24 25 21 C 0.000000 22 C 6.856602 0.000000 23 C 5.027929 8.836930 0.000000 24 C 7.787363 2.539047 9.789186 0.000000 25 C 2.085868 7.650957 5.590525 7.917852 0.000000 26 C 8.848060 3.031419 11.092072 1.401956 9.051502 27 C 7.923578 3.772246 9.741360 1.401714 7.696961 28 C 9.877279 4.413749 12.193212 2.423510 9.865986 29 C 9.055594 4.954799 10.973654 2.423491 8.635067 30 C 9.976474 5.219105 12.145577 2.801503 9.681206 31 C 11.199237 6.624801 13.414720 4.230701 10.752586 32 H 4.928909 4.214641 4.827458 5.685283 6.023754 33 H 3.209965 3.808727 6.128322 4.610642 3.867730 34 H 2.647307 4.569319 5.117014 6.005583 4.132810 35 H 6.379170 4.855172 5.742112 4.875794 6.502389 36 H 6.126895 5.779574 4.328583 6.383524 6.555511 37 H 6.988801 4.638183 5.938285 5.353312 7.576504 38 H 3.680185 5.649364 5.132900 5.589715 3.148863 39 H 4.686704 7.264712 3.374555 7.403917 4.290618 40 H 4.977146 8.498054 2.161358 9.968080 6.266657 41 H 5.762198 9.422133 2.143135 9.827709 5.533411 42 H 1.081279 6.921020 5.115375 8.175702 3.145668 43 H 7.592566 1.080552 9.807613 2.948251 8.455351 44 H 3.131122 8.473472 6.180162 8.484985 1.081269 45 H 9.019502 2.736430 11.338944 2.163181 9.450051 46 H 7.300037 4.031004 8.831037 2.144392 6.966470 47 H 10.741903 5.077025 13.186272 3.407542 10.790440 48 H 9.367747 5.896309 11.124338 3.407547 8.717534 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807105 6.131721 8.072743 7.510003 8.386004 33 H 5.703793 4.896816 6.796873 6.133147 6.987101 34 H 7.040941 6.451362 8.255406 7.757275 8.577406 35 H 6.207859 4.664904 7.145792 5.849100 6.997482 36 H 7.674465 6.347010 8.729957 7.584160 8.696145 37 H 6.505784 5.547774 7.602123 6.796689 7.734590 38 H 6.919725 5.225746 7.767013 6.298200 7.501568 39 H 8.792648 6.997613 9.675243 8.071277 9.359619 40 H 11.137678 10.219848 12.371573 11.549117 12.566156 41 H 11.208177 9.474969 12.139397 10.552947 11.846591 42 H 9.168312 8.474584 10.278972 9.663477 10.509709 43 H 2.925931 4.318183 4.261150 5.319274 5.301286 44 H 9.617356 8.113437 10.319525 8.928701 10.008002 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302482 3.269918 0.000000 34 H 9.937591 2.607888 1.781051 0.000000 35 H 8.238953 3.058901 4.231620 4.727255 0.000000 36 H 9.973958 2.502295 4.707784 4.531774 1.776983 37 H 9.043444 2.480500 4.849410 4.872996 1.774874 38 H 8.666300 4.031617 2.576000 3.457049 3.462728 39 H 10.507106 4.290944 4.522608 4.588531 3.514746 40 H 13.922599 4.492897 6.144047 4.650466 6.467545 41 H 12.990141 5.778975 6.599614 6.129387 5.550870 42 H 11.779400 4.885493 3.598451 2.547989 6.810842 43 H 6.636511 5.149126 4.649638 5.350332 5.912325 44 H 10.981449 6.956384 4.760066 5.184858 7.099872 45 H 4.581505 6.841120 5.911962 7.062802 6.674332 46 H 4.600254 5.557912 4.405686 5.942671 3.805797 47 H 2.671529 8.953387 7.688195 9.097338 8.165970 48 H 2.673887 8.037979 6.623025 8.282044 6.066586 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969673 4.804738 0.000000 39 H 3.118177 4.670090 2.432359 0.000000 40 H 4.977648 6.169031 6.054525 4.949560 0.000000 41 H 4.493127 6.262735 4.787557 2.503785 4.296846 42 H 6.390159 7.160940 4.508424 5.347948 4.604154 43 H 6.817051 5.601259 6.642729 8.325668 9.336496 44 H 7.238828 8.323604 3.674286 4.678565 7.084062 45 H 7.987605 6.718176 7.449224 9.299778 11.177803 46 H 5.511995 4.933250 4.312645 5.976716 9.459296 47 H 9.717391 8.516775 8.798554 10.733991 13.276850 48 H 7.828220 7.209829 6.383642 8.044737 11.889717 41 42 43 44 45 41 H 0.000000 42 H 6.216129 0.000000 43 H 10.467255 7.585145 0.000000 44 H 5.802070 4.162224 9.279736 0.000000 45 H 11.648126 9.216733 2.267007 10.098613 0.000000 46 H 8.453418 7.915315 4.784090 7.358503 4.293678 47 H 13.191757 11.096573 4.714173 11.250827 2.456485 48 H 10.495481 10.065912 6.340639 8.890881 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757727 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741414684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3311. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3450 3154. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3311. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2730 1894. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000301 -0.000001220 -0.000000570 2 9 0.000000114 -0.000000915 -0.000000175 3 9 0.000000063 0.000000127 -0.000000281 4 8 -0.000000105 0.000000451 0.000000222 5 7 0.000000001 -0.000000162 0.000000965 6 7 0.000000030 -0.000000244 -0.000000455 7 7 -0.000000711 -0.000000497 0.000000655 8 7 -0.000000982 -0.000001109 0.000001150 9 7 -0.000000095 0.000001120 0.000000262 10 6 -0.000000102 0.000000027 -0.000000059 11 6 0.000000136 -0.000000296 -0.000000628 12 6 -0.000000035 -0.000000466 0.000000395 13 6 0.000000099 -0.000000008 0.000000060 14 6 0.000000089 0.000000455 -0.000000815 15 6 -0.000000027 0.000000024 -0.000000543 16 6 0.000000089 -0.000000321 -0.000000561 17 6 0.000000020 0.000000447 0.000000049 18 6 0.000000263 -0.000000275 -0.000000314 19 6 -0.000000042 -0.000000400 -0.000000392 20 6 0.000000054 0.000000532 -0.000000107 21 6 0.000000038 -0.000000427 0.000001261 22 6 -0.000000038 -0.000000564 -0.000000511 23 6 -0.000000006 0.000000034 0.000000030 24 6 -0.000000008 -0.000000008 -0.000000306 25 6 0.000000764 0.000000598 0.000002095 26 6 -0.000000039 -0.000000154 -0.000000277 27 6 0.000000012 0.000000475 0.000000035 28 6 0.000000094 0.000000127 -0.000000251 29 6 -0.000000064 0.000000854 0.000000035 30 6 -0.000000073 0.000000578 0.000000094 31 6 0.000000004 0.000000922 0.000000158 32 1 0.000000142 -0.000000543 -0.000000704 33 1 -0.000000063 -0.000000452 0.000000405 34 1 0.000000021 -0.000000773 0.000000227 35 1 0.000000080 0.000000611 -0.000000763 36 1 0.000000122 0.000000412 -0.000000964 37 1 0.000000210 0.000000186 -0.000001297 38 1 -0.000000100 0.000000457 0.000000482 39 1 -0.000000063 0.000000810 0.000000060 40 1 0.000000123 -0.000000709 -0.000000414 41 1 -0.000000037 0.000000881 -0.000000015 42 1 -0.000000054 -0.000001093 0.000000918 43 1 0.000000106 -0.000001049 -0.000000524 44 1 -0.000000338 0.000000270 0.000001769 45 1 0.000000098 -0.000000569 -0.000000391 46 1 -0.000000036 0.000000722 -0.000000049 47 1 0.000000017 -0.000000078 -0.000000175 48 1 -0.000000071 0.000001214 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002095 RMS 0.000000538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000607 RMS 0.000000083 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= 5.50D-11 DEPred=-2.04D-11 R=-2.69D+00 Trust test=-2.69D+00 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-1.82827071D-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= 2.34390882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 0.00000 0.00000 1.87477 A21 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-0.00000 -0.00000 -3.13561 D102 0.01473 -0.00000 0.00000 -0.00000 -0.00000 0.01473 D103 0.00511 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13048 -0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.908192D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740243 -1.726693 2.571945 2 9 0 -3.562993 -1.071732 1.753725 3 9 0 -7.004174 -1.083845 -1.411532 4 8 0 -0.860873 0.258453 -1.269388 5 7 0 -2.103467 2.031835 0.710602 6 7 0 1.541901 -1.033025 0.241348 7 7 0 -1.798982 2.729512 -0.403062 8 7 0 -3.482938 3.731100 0.711423 9 7 0 8.620923 0.986163 -1.665618 10 6 0 -1.547674 -0.221116 -0.144926 11 6 0 -0.889163 -1.576751 0.259141 12 6 0 -1.407290 0.798727 1.007995 13 6 0 -3.027262 -0.455951 -0.471873 14 6 0 -0.801474 -2.524453 -0.938161 15 6 0 0.471846 -1.400746 0.874607 16 6 0 -3.961824 -0.867184 0.477986 17 6 0 -3.505974 -0.269872 -1.770084 18 6 0 2.641019 -0.979568 1.066900 19 6 0 -5.299322 -1.084677 0.194687 20 6 0 -4.839746 -0.476109 -2.105849 21 6 0 -3.110456 2.639860 1.357023 22 6 0 2.392184 -1.322847 2.372491 23 6 0 -5.716745 -0.880307 -1.111881 24 6 0 3.933583 -0.568410 0.501215 25 6 0 -2.655886 3.736684 -0.357966 26 6 0 5.117461 -0.612714 1.250849 27 6 0 3.990435 -0.117253 -0.824692 28 6 0 6.322815 -0.213600 0.698904 29 6 0 5.191555 0.283477 -1.386934 30 6 0 6.367433 0.238908 -0.627072 31 6 0 7.609996 0.650972 -1.200530 32 1 0 -1.538704 -2.019635 1.021264 33 1 0 -0.345910 1.022487 1.144187 34 1 0 -1.815386 0.405589 1.939311 35 1 0 -0.137764 -2.106966 -1.696569 36 1 0 -1.789390 -2.680568 -1.379110 37 1 0 -0.406946 -3.493534 -0.621792 38 1 0 -1.036873 1.216823 -1.329789 39 1 0 -2.794825 0.038121 -2.528388 40 1 0 -5.988627 -1.401970 0.967883 41 1 0 -5.200492 -0.328861 -3.117477 42 1 0 -3.527735 2.261406 2.279961 43 1 0 3.074642 -1.355107 3.209630 44 1 0 -2.674851 4.499374 -1.124182 45 1 0 5.104032 -0.969954 2.275521 46 1 0 3.073671 -0.085969 -1.403048 47 1 0 7.234567 -0.252415 1.285433 48 1 0 5.227042 0.633155 -2.413332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429030 0.000000 3 F 8.732545 4.675546 0.000000 4 O 4.610880 4.267325 6.289843 0.000000 5 N 5.067329 3.584753 6.182867 2.934159 0.000000 6 N 2.560374 5.324352 8.704596 3.118262 4.785632 7 N 5.929257 4.713059 6.530905 2.781493 1.348967 8 N 7.147329 4.915282 6.331646 4.781017 2.188708 9 N 9.349954 12.820868 15.763665 9.517931 11.034147 10 C 3.857812 2.896538 5.667626 1.402176 2.473181 11 C 2.833110 3.104544 6.358260 2.388551 3.834090 12 C 3.665458 2.949879 6.381481 2.403528 1.446949 13 C 5.007366 2.370545 4.134372 2.416536 2.905293 14 C 3.915886 4.120999 6.385367 2.803177 5.017307 15 C 1.749068 4.142587 7.824176 3.020892 4.294385 16 C 5.218512 1.352190 3.587912 3.733132 3.451364 17 C 6.245471 3.614341 3.609503 2.743426 3.663152 18 C 2.536987 6.242595 9.959079 4.387959 5.630777 19 C 6.522261 2.333582 2.342320 4.862854 4.493585 20 C 7.387963 4.108671 2.352906 4.131668 4.659335 21 C 5.947328 3.760064 6.057386 4.198782 1.342230 22 C 1.712244 5.992501 10.132497 5.132852 5.850354 23 C 7.481954 3.589845 1.337420 4.990098 4.985759 24 C 3.978312 7.617137 11.115701 5.177407 6.576556 25 C 7.068703 5.329442 6.576861 4.018813 2.086508 26 C 4.705983 8.707116 12.419512 6.546067 7.708911 27 C 4.969022 8.038254 11.052606 4.886112 6.641637 28 C 6.079707 9.978890 13.521092 7.463403 8.720341 29 C 6.287104 9.399066 12.272162 6.053620 7.789336 30 C 6.764803 10.295598 13.459752 7.256815 8.761285 31 C 8.190138 11.684649 14.718290 8.480237 9.995528 32 H 2.772008 2.352183 6.055209 3.300943 4.102423 33 H 3.282714 3.886762 7.436452 2.583463 2.072628 34 H 3.387933 2.295877 6.353746 3.350894 2.058493 35 H 4.374439 4.970758 6.948065 2.510094 5.175726 36 H 4.787459 3.943181 5.453856 3.084158 5.164522 37 H 3.825929 4.633448 7.067793 3.834427 5.931539 38 H 5.200573 4.596393 6.395970 0.976267 2.442348 39 H 6.451718 4.489805 4.497199 2.318145 3.865737 40 H 6.925039 2.571051 2.606560 5.835773 5.191500 41 H 8.343608 5.192482 2.594902 4.753174 5.460645 42 H 5.848574 3.374608 6.074822 4.870509 2.131696 43 H 2.448292 6.801335 11.091044 6.176848 6.673030 44 H 8.005507 6.333117 7.070922 4.614869 3.127565 45 H 4.438825 8.683315 12.657645 7.046662 7.962898 46 H 4.892590 7.415003 10.127132 3.951851 5.979580 47 H 6.782687 10.838721 14.515737 8.504366 9.630530 48 H 7.110080 9.876018 12.391705 6.205781 8.090219 6 7 8 9 10 6 N 0.000000 7 N 5.072814 0.000000 8 N 6.940235 2.254099 0.000000 9 N 7.604353 10.639912 12.636790 0.000000 10 C 3.217744 2.972540 4.483145 10.352313 0.000000 11 C 2.491190 4.450863 5.924991 10.035684 1.560337 12 C 3.555389 2.423311 3.604869 10.380193 1.545644 13 C 4.660359 3.414759 4.374841 11.797667 1.533370 14 C 3.017782 5.374523 7.003094 10.081428 2.547822 15 C 1.296631 4.883454 6.480955 8.863269 2.551359 16 C 5.511306 4.288397 4.629043 12.897886 2.575567 17 C 5.487195 3.711990 4.708098 12.192217 2.545281 18 C 1.375665 5.969227 7.734313 6.862216 4.425937 19 C 6.841577 5.211307 5.172812 14.195856 3.864704 20 C 6.822383 4.735159 5.241999 13.547016 3.840310 21 C 6.031521 2.196794 1.321494 12.226869 3.589335 22 C 2.312736 6.456870 7.925817 7.773998 4.803507 23 C 7.385289 5.374205 5.438695 14.469245 4.330206 24 C 2.450213 6.675051 8.575241 5.392867 5.530126 25 C 6.382062 1.323146 1.351902 11.680828 4.115544 26 C 3.739035 7.857676 9.650210 4.830780 6.820965 27 C 2.823189 6.465229 8.545219 4.833850 5.580638 28 C 4.872162 8.708607 10.569466 3.508802 7.915599 29 C 4.207666 7.471191 9.567447 3.511695 6.871274 30 C 5.065346 8.540704 10.536451 2.591367 7.943111 31 C 6.460390 9.668772 11.670301 1.162168 9.259468 32 H 3.327431 4.964961 6.078404 10.930333 2.143537 33 H 2.933271 2.723845 4.167111 9.396830 2.156988 34 H 4.027910 3.299636 3.917584 11.056632 2.192823 35 H 2.780314 5.274876 7.146442 9.288864 2.819907 36 H 4.054354 5.497429 6.953267 11.040907 2.762344 37 H 3.255322 6.380588 7.964579 10.132111 3.498196 38 H 3.765682 1.930767 4.058494 9.666385 1.931964 39 H 5.256042 3.571035 4.960642 11.487491 2.702495 40 H 7.574485 6.041668 5.717749 15.035872 4.728089 41 H 7.565541 5.319019 5.838986 13.959538 4.710706 42 H 6.380472 3.225883 2.149958 12.836811 3.995452 43 H 3.356148 7.313540 8.666741 7.746665 5.822782 44 H 7.088943 2.102278 2.147719 11.841888 4.951010 45 H 4.102513 8.277225 9.913746 5.632716 7.117901 46 H 2.438704 5.715737 7.875921 5.656006 4.791447 47 H 5.840026 9.661672 11.448266 3.487802 8.898014 48 H 4.837742 7.602691 9.758336 3.493153 7.195292 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529496 3.898469 3.074127 0.000000 15 C 1.504035 2.895967 3.866446 2.483986 0.000000 16 C 3.161112 3.095450 1.394543 3.839248 4.483238 17 C 3.559970 3.641992 1.396117 3.617949 4.908800 18 C 3.670325 4.422060 5.896729 4.272903 2.218035 19 C 4.437994 4.399613 2.449868 4.856638 5.819671 20 C 4.734099 4.806557 2.440365 4.676200 6.160445 21 C 4.890736 2.532265 3.596642 6.104867 5.421449 22 C 3.911260 4.560584 6.181611 4.754338 2.436683 23 C 5.066585 5.087674 2.796963 5.185873 6.520402 24 C 4.932974 5.536318 7.029432 5.321530 3.579921 25 C 5.633358 3.472237 4.210592 6.555708 6.139636 26 C 6.163796 6.680084 8.326396 6.593960 4.726975 27 C 5.207235 5.773491 7.034719 5.363756 4.112838 28 C 7.352837 7.802236 9.426209 7.666520 5.972774 29 C 6.568496 7.038887 8.302592 6.633420 5.497893 30 C 7.532608 7.964495 9.421636 7.689355 6.300909 31 C 8.906688 9.284981 10.719491 8.994720 7.711610 32 H 1.094934 2.821455 2.624951 2.153531 2.108754 33 H 2.799012 1.093227 3.462237 4.138175 2.571664 34 H 2.758719 1.090160 2.832791 4.230013 3.102880 35 H 2.161141 4.167663 3.546115 1.090867 2.735199 36 H 2.170873 4.236717 2.702652 1.093063 3.439531 37 H 2.163939 4.698978 4.014404 1.093096 2.718685 38 H 3.217230 2.403591 2.737853 3.769075 3.739954 39 H 3.742950 3.874245 2.127766 3.615115 4.931718 40 H 5.151446 5.082649 3.426008 5.639107 6.461146 41 H 5.616612 5.716586 3.426120 5.377862 7.018624 42 H 5.077128 2.872910 3.899628 6.379126 5.602055 43 H 4.946339 5.438191 7.182979 5.796190 3.496994 44 H 6.482404 4.455074 5.010484 7.271746 6.979131 45 H 6.352352 6.865287 8.598274 6.900668 4.858528 46 H 4.548556 5.164769 6.182666 4.602073 3.699439 47 H 8.294705 8.709970 10.413198 8.642018 6.871815 48 H 7.030915 7.466409 8.549208 6.963449 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630007 6.807178 0.000000 19 C 1.384363 2.782145 7.988793 0.000000 20 C 2.756790 1.390762 8.141354 2.423641 0.000000 21 C 3.714417 4.289729 6.801757 4.473739 4.969023 22 C 6.646066 7.284089 1.372708 7.997426 8.548293 23 C 2.368036 2.386079 8.637659 1.386769 1.385813 24 C 7.901093 7.784275 1.469617 9.252407 9.152956 25 C 4.857971 4.332345 7.233981 5.526183 5.056872 26 C 9.115673 9.143698 2.510216 10.480820 10.508666 27 C 8.093070 7.557328 2.478433 9.395458 8.929851 28 C 10.307754 10.134307 3.778591 11.665637 11.512529 29 C 9.412029 8.723532 3.757901 10.697283 10.085673 30 C 10.446921 9.952362 4.270877 11.770316 11.326910 31 C 11.791066 11.168578 5.700055 13.099985 12.533395 32 H 2.737665 3.837114 4.307425 3.962275 4.801894 33 H 4.133947 4.488783 3.596657 5.466076 5.744832 34 H 2.891819 4.132063 4.747558 4.171620 5.127130 35 H 4.570469 3.837338 4.077919 5.591387 4.993580 36 H 3.384766 2.985126 5.338998 4.164532 3.833075 37 H 4.554600 4.616768 4.296719 5.514034 5.563901 38 H 4.020755 2.915575 4.908680 5.078327 4.234398 39 H 3.349589 1.084259 6.596225 3.866306 2.150505 40 H 2.152655 3.865446 8.640545 1.083350 3.409542 41 H 3.840760 2.165719 8.911887 3.398744 1.084071 42 H 3.636430 4.776056 7.073115 4.322402 5.333919 43 H 7.563849 8.323449 2.218187 8.904285 9.574158 44 H 5.746580 4.884021 7.942174 6.309429 5.514152 45 H 9.242913 9.538828 2.743591 10.610033 10.877454 46 H 7.324396 6.592440 2.662020 8.582377 7.954138 47 H 11.242290 11.166723 4.655877 12.608757 12.543519 48 H 9.749154 8.803113 4.626057 10.979848 10.132386 21 22 23 24 25 21 C 0.000000 22 C 6.856622 0.000000 23 C 5.027903 8.836935 0.000000 24 C 7.787419 2.539048 9.789187 0.000000 25 C 2.085868 7.650965 5.590514 7.917899 0.000000 26 C 8.848114 3.031420 11.092074 1.401956 9.051545 27 C 7.923648 3.772246 9.741359 1.401714 7.697028 28 C 9.877346 4.413750 12.193213 2.423510 9.866043 29 C 9.055674 4.954799 10.973652 2.423491 8.635146 30 C 9.976552 5.219106 12.145577 2.801503 9.681278 31 C 11.199323 6.624802 13.414719 4.230702 10.752668 32 H 4.928898 4.214642 4.827463 5.685282 6.023751 33 H 3.209971 3.808737 6.128323 4.610686 3.867728 34 H 2.647307 4.569330 5.117021 6.005617 4.132810 35 H 6.379160 4.855175 5.742089 4.875784 6.502387 36 H 6.126876 5.779575 4.328564 6.383515 6.555507 37 H 6.988791 4.638183 5.938274 5.353288 7.576502 38 H 3.680182 5.649357 5.132898 5.589729 3.148864 39 H 4.686693 7.264703 3.374555 7.403907 4.290618 40 H 4.977117 8.498069 2.161357 9.968092 6.266642 41 H 5.762179 9.422127 2.143135 9.827698 5.533405 42 H 1.081279 6.921045 5.115342 8.175760 3.145668 43 H 7.592585 1.080552 9.807618 2.948252 8.455355 44 H 3.131122 8.473478 6.180149 8.485031 1.081269 45 H 9.019546 2.736431 11.338948 2.163181 9.450081 46 H 7.300108 4.031004 8.831034 2.144392 6.966541 47 H 10.741968 5.077026 13.186275 3.407542 10.790493 48 H 9.367835 5.896310 11.124335 3.407547 8.717625 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807104 6.131719 8.072742 7.510002 8.386002 33 H 5.703830 4.896874 6.796917 6.133207 6.987155 34 H 7.040972 6.451405 8.255442 7.757321 8.577449 35 H 6.207854 4.664885 7.145783 5.849079 6.997466 36 H 7.674458 6.346995 8.729946 7.584142 8.696130 37 H 6.505765 5.547738 7.602098 6.796651 7.734557 38 H 6.919735 5.225773 7.767028 6.298231 7.501592 39 H 8.792638 6.997604 9.675233 8.071268 9.359609 40 H 11.137692 10.219858 12.371588 11.549128 12.566168 41 H 11.208167 9.474955 12.139385 10.552932 11.846576 42 H 9.168372 8.474654 10.279043 9.663557 10.509790 43 H 2.925932 4.318184 4.261152 5.319275 5.301287 44 H 9.617398 8.113506 10.319582 8.928783 10.008077 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786073 0.000000 33 H 8.302539 3.269920 0.000000 34 H 9.937637 2.607887 1.781051 0.000000 35 H 8.238935 3.058901 4.231630 4.727258 0.000000 36 H 9.973942 2.502293 4.707790 4.531773 1.776983 37 H 9.043408 2.480501 4.849418 4.872998 1.774873 38 H 8.666328 4.031618 2.575996 3.457050 3.462730 39 H 10.507097 4.290947 4.522606 4.588536 3.514725 40 H 13.922612 4.492903 6.144048 4.650471 6.467528 41 H 12.990125 5.778978 6.599613 6.129394 5.550843 42 H 11.779489 4.885476 3.598460 2.547987 6.810827 43 H 6.636513 5.149127 4.649643 5.350340 5.912329 44 H 10.981535 6.956382 4.760064 5.184858 7.099871 45 H 4.581505 6.841121 5.911988 7.062825 6.674333 46 H 4.600254 5.557910 4.405748 5.942716 3.805772 47 H 2.671529 8.953387 7.688235 9.097371 8.165963 48 H 2.673887 8.037976 6.623090 8.282094 6.066560 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969682 4.804740 0.000000 39 H 3.118174 4.670081 2.432359 0.000000 40 H 4.977628 6.169025 6.054522 4.949560 0.000000 41 H 4.493113 6.262721 4.787555 2.503785 4.296846 42 H 6.390130 7.160923 4.508419 5.347932 4.604114 43 H 6.817052 5.601261 6.642719 8.325658 9.336513 44 H 7.238826 8.323603 3.674288 4.678564 7.084046 45 H 7.987603 6.718166 7.449226 9.299768 11.177819 46 H 5.511977 4.933210 4.312680 5.976707 9.459304 47 H 9.717382 8.516753 8.798566 10.733980 13.276866 48 H 7.828199 7.209785 6.383680 8.044728 11.889726 41 42 43 44 45 41 H 0.000000 42 H 6.216103 0.000000 43 H 10.467250 7.585172 0.000000 44 H 5.802064 4.162224 9.279739 0.000000 45 H 11.648117 9.216784 2.267008 10.098641 0.000000 46 H 8.453404 7.915383 4.784090 7.358576 4.293677 47 H 13.191745 11.096645 4.714174 11.250880 2.456484 48 H 10.495464 10.065998 6.340640 8.890977 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757733 0.0628112 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735096481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1600 766. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2447 699. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 -0.000000054 -0.000000568 -0.000000672 2 9 0.000000058 -0.000000847 -0.000000445 3 9 0.000000002 0.000000123 -0.000000244 4 8 0.000000046 0.000000413 0.000000079 5 7 -0.000000250 -0.000000695 0.000000681 6 7 0.000000066 0.000000287 -0.000000286 7 7 0.000000531 0.000000772 0.000001765 8 7 0.000000782 0.000000356 0.000002049 9 7 -0.000000084 0.000001150 0.000000285 10 6 0.000000109 -0.000000107 0.000000024 11 6 0.000000050 -0.000000011 -0.000000471 12 6 -0.000000029 -0.000000503 0.000000344 13 6 -0.000000078 0.000000001 -0.000000224 14 6 0.000000161 0.000000159 -0.000001014 15 6 0.000000230 -0.000000715 -0.000000489 16 6 0.000000028 -0.000000511 0.000000108 17 6 -0.000000067 0.000000487 -0.000000077 18 6 -0.000000118 -0.000000211 -0.000000432 19 6 0.000000144 -0.000000379 -0.000000194 20 6 -0.000000076 0.000000502 -0.000000023 21 6 -0.000000393 -0.000001060 0.000000846 22 6 0.000000264 -0.000001042 -0.000000525 23 6 0.000000071 0.000000138 -0.000000434 24 6 0.000000073 0.000000086 -0.000000175 25 6 -0.000001509 -0.000000870 0.000000661 26 6 0.000000137 -0.000000206 -0.000000282 27 6 -0.000000035 0.000000610 -0.000000180 28 6 -0.000000063 0.000000072 -0.000000045 29 6 -0.000000024 0.000000800 0.000000094 30 6 0.000000016 0.000000640 -0.000000043 31 6 -0.000000138 0.000000871 0.000000174 32 1 0.000000109 -0.000000419 -0.000000703 33 1 -0.000000030 -0.000000477 0.000000463 34 1 -0.000000015 -0.000000928 0.000000218 35 1 0.000000100 0.000000656 -0.000000764 36 1 0.000000138 0.000000419 -0.000000946 37 1 0.000000169 0.000000231 -0.000001278 38 1 -0.000000100 0.000000415 0.000000550 39 1 -0.000000038 0.000000783 0.000000138 40 1 0.000000063 -0.000000737 -0.000000380 41 1 -0.000000037 0.000000879 0.000000012 42 1 -0.000000151 -0.000001067 0.000001000 43 1 0.000000150 -0.000001056 -0.000000533 44 1 -0.000000231 0.000000276 0.000001839 45 1 0.000000078 -0.000000579 -0.000000437 46 1 -0.000000009 0.000000700 -0.000000038 47 1 0.000000043 -0.000000067 -0.000000173 48 1 -0.000000095 0.000001229 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000810 RMS 0.000000105 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= -2.46D-11 DEPred=-2.91D-11 R= 8.44D-01 Trust test= 8.44D-01 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-3.06237042D-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= 2.34390896D-03 Quartic linear search produced a step of -0.26935. Iteration 1 RMS(Cart)= 0.00002603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 -0.00000 0.00000 0.00000 3.30526 R2 3.23567 0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 -0.00000 -0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 -0.00000 0.00000 0.00000 2.53645 R10 2.45028 0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 -0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 -0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 -0.00000 0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 -0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 -0.00000 0.00000 0.00000 2.06913 R22 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 0.00000 0.00000 -0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 -0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 -0.00000 -0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 -0.00000 0.00000 0.00000 2.61607 R30 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 0.00000 0.00000 -0.00000 0.00000 2.04723 R36 2.61881 -0.00000 -0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 -0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 -0.00000 0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 -0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 -0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 -0.00000 -0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 -0.00000 0.00000 2.05018 R51 2.70080 -0.00000 -0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -0.00000 -0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 -0.00000 0.00000 2.09652 A4 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 -0.00000 -0.00000 0.00000 0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 -0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91959 -0.00000 -0.00000 0.00000 -0.00000 1.91959 A13 1.90645 0.00000 0.00000 0.00000 0.00000 1.90645 A14 1.92595 0.00000 -0.00000 0.00000 0.00000 1.92595 A15 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 -0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 0.00000 -0.00000 0.00000 0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 -0.00000 0.00000 0.00000 1.87477 A21 1.94475 0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 -0.00000 -0.00000 -0.00000 -0.00000 1.89472 A23 1.87843 -0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94474 -0.00000 -0.00000 0.00000 0.00000 1.94474 A26 1.90797 0.00000 -0.00000 -0.00000 -0.00000 1.90797 A27 2.14907 -0.00000 -0.00000 -0.00000 -0.00000 2.14907 A28 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 0.00000 0.00000 -0.00000 0.00000 2.02960 A30 1.91982 -0.00000 -0.00000 0.00000 0.00000 1.91982 A31 1.93101 0.00000 -0.00000 0.00000 0.00000 1.93101 A32 1.92138 -0.00000 -0.00000 0.00000 -0.00000 1.92138 A33 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A34 1.89749 0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 -0.00000 -0.00000 0.00000 0.00000 2.11082 A38 2.18967 0.00000 0.00000 -0.00000 -0.00000 2.18966 A39 2.08238 0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 0.00000 0.00000 -0.00000 0.00000 2.04235 A41 2.15845 -0.00000 -0.00000 0.00000 0.00000 2.15845 A42 2.13361 0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05251 -0.00000 -0.00000 0.00000 0.00000 2.05251 A44 2.09704 0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 -0.00000 -0.00000 0.00000 -0.00000 2.20868 A48 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 -0.00000 -0.00000 0.00000 0.00000 2.12242 A51 2.06803 -0.00000 -0.00000 0.00000 0.00000 2.06803 A52 2.12267 0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A54 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A55 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 -0.00000 -0.00000 0.00000 0.00000 2.21086 A57 1.92268 -0.00000 -0.00000 0.00000 0.00000 1.92268 A58 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A59 2.25213 0.00000 -0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 -0.00000 -0.00000 0.00000 0.00000 2.06965 A61 2.08619 0.00000 0.00000 -0.00000 -0.00000 2.08619 A62 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A63 2.12710 -0.00000 -0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 -0.00000 0.00000 0.00000 2.08268 A65 2.07340 0.00000 0.00000 -0.00000 -0.00000 2.07340 A66 2.00426 -0.00000 -0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 -0.00000 -0.00000 0.00000 0.00000 2.12249 A68 2.15643 0.00000 0.00000 -0.00000 -0.00000 2.15643 A69 2.10937 0.00000 -0.00000 0.00000 0.00000 2.10937 A70 2.09996 -0.00000 -0.00000 0.00000 -0.00000 2.09996 A71 2.07382 0.00000 0.00000 -0.00000 -0.00000 2.07382 A72 2.10847 -0.00000 -0.00000 0.00000 0.00000 2.10847 A73 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 0.00000 0.00000 -0.00000 -0.00000 2.10384 A75 2.09194 -0.00000 -0.00000 0.00000 0.00000 2.09194 A76 2.10118 0.00000 0.00000 -0.00000 -0.00000 2.10118 A77 2.09006 -0.00000 -0.00000 0.00000 0.00000 2.09006 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 -0.00000 -0.00000 0.00000 0.00000 2.10079 A80 2.08980 0.00000 0.00000 -0.00000 0.00000 2.08980 A81 2.09058 0.00000 0.00000 -0.00000 -0.00000 2.09058 A82 2.09473 -0.00000 -0.00000 0.00000 0.00000 2.09473 A83 2.09787 -0.00000 -0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 -0.00000 0.00000 0.00000 3.14050 A85 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D1 0.00641 -0.00000 -0.00000 -0.00000 -0.00000 0.00640 D2 3.12694 -0.00000 0.00000 -0.00000 -0.00000 3.12694 D3 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D4 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D5 -2.79238 0.00000 0.00000 -0.00001 -0.00000 -2.79238 D6 -0.71241 -0.00000 0.00000 -0.00001 -0.00001 -0.71242 D7 1.41114 -0.00000 0.00000 -0.00001 -0.00000 1.41114 D8 3.10118 -0.00000 0.00000 -0.00002 -0.00002 3.10116 D9 0.00208 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.658716D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740243 -1.726638 2.571958 2 9 0 -3.563003 -1.071732 1.753719 3 9 0 -7.004161 -1.083858 -1.411563 4 8 0 -0.860867 0.258475 -1.269370 5 7 0 -2.103488 2.031837 0.710624 6 7 0 1.541908 -1.033022 0.241348 7 7 0 -1.798999 2.729527 -0.403030 8 7 0 -3.482987 3.731079 0.711439 9 7 0 8.620941 0.986107 -1.665641 10 6 0 -1.547674 -0.221104 -0.144916 11 6 0 -0.889158 -1.576738 0.259146 12 6 0 -1.407302 0.798733 1.008012 13 6 0 -3.027259 -0.455945 -0.471874 14 6 0 -0.801465 -2.524436 -0.938159 15 6 0 0.471850 -1.400727 0.874611 16 6 0 -3.961826 -0.867184 0.477977 17 6 0 -3.505963 -0.269867 -1.770088 18 6 0 2.641025 -0.979554 1.066900 19 6 0 -5.299321 -1.084684 0.194669 20 6 0 -4.839731 -0.476110 -2.105863 21 6 0 -3.110498 2.639839 1.357035 22 6 0 2.392186 -1.322808 2.372497 23 6 0 -5.716735 -0.880315 -1.111901 24 6 0 3.933591 -0.568411 0.501210 25 6 0 -2.655927 3.736679 -0.357944 26 6 0 5.117469 -0.612715 1.250844 27 6 0 3.990446 -0.117270 -0.824702 28 6 0 6.322826 -0.213615 0.698895 29 6 0 5.191568 0.283446 -1.386949 30 6 0 6.367447 0.238877 -0.627087 31 6 0 7.610012 0.650927 -1.200549 32 1 0 -1.538696 -2.019627 1.021268 33 1 0 -0.345923 1.022501 1.144205 34 1 0 -1.815393 0.405587 1.939326 35 1 0 -0.137764 -2.106939 -1.696570 36 1 0 -1.789382 -2.680563 -1.379102 37 1 0 -0.406923 -3.493512 -0.621795 38 1 0 -1.036876 1.216844 -1.329768 39 1 0 -2.794810 0.038131 -2.528387 40 1 0 -5.988629 -1.401981 0.967859 41 1 0 -5.200471 -0.328863 -3.117493 42 1 0 -3.527782 2.261371 2.279965 43 1 0 3.074643 -1.355055 3.209638 44 1 0 -2.674894 4.499376 -1.124154 45 1 0 5.104038 -0.969944 2.275520 46 1 0 3.073682 -0.085986 -1.403059 47 1 0 7.234577 -0.252431 1.285424 48 1 0 5.227058 0.633113 -2.413350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429033 0.000000 3 F 8.732548 4.675546 0.000000 4 O 4.610860 4.267324 6.289844 0.000000 5 N 5.067297 3.584741 6.182866 2.934160 0.000000 6 N 2.560374 5.324366 8.704596 3.118263 4.785655 7 N 5.929225 4.713051 6.530908 2.781498 1.348967 8 N 7.147298 4.915256 6.331621 4.781014 2.188708 9 N 9.349954 12.820889 15.763664 9.517939 11.034200 10 C 3.857797 2.896538 5.667626 1.402176 2.473180 11 C 2.833111 3.104549 6.358259 2.388550 3.834090 12 C 3.665429 2.949875 6.381483 2.403526 1.446949 13 C 5.007359 2.370545 4.134373 2.416537 2.905291 14 C 3.915899 4.121000 6.385359 2.803181 5.017307 15 C 1.749068 4.142596 7.824176 3.020884 4.294386 16 C 5.218512 1.352190 3.587912 3.733132 3.451357 17 C 6.245463 3.614341 3.609503 2.743428 3.663155 18 C 2.536987 6.242609 9.959079 4.387952 5.630791 19 C 6.522264 2.333582 2.342320 4.862855 4.493580 20 C 7.387959 4.108671 2.352906 4.131670 4.659337 21 C 5.947298 3.760037 6.057364 4.198777 1.342230 22 C 1.712244 5.992512 10.132499 5.132837 5.850346 23 C 7.481955 3.589845 1.337420 4.990099 4.985758 24 C 3.978311 7.617154 11.115701 5.177406 6.576585 25 C 7.068672 5.329421 6.576840 4.018811 2.086508 26 C 4.705983 8.707133 12.419513 6.546064 7.708937 27 C 4.969022 8.038273 11.052605 4.886118 6.641680 28 C 6.079707 9.978909 13.521092 7.463403 8.720376 29 C 6.287104 9.399086 12.272161 6.053629 7.789386 30 C 6.764803 10.295618 13.459752 7.256820 8.761330 31 C 8.190138 11.684670 14.718290 8.480245 9.995578 32 H 2.772011 2.352191 6.055215 3.300943 4.102420 33 H 3.282682 3.886762 7.436453 2.583456 2.072627 34 H 3.387902 2.295879 6.353756 3.350894 2.058493 35 H 4.374455 4.970755 6.948045 2.510092 5.175724 36 H 4.787468 3.943176 5.453846 3.084173 5.164526 37 H 3.825950 4.633457 7.067794 3.834427 5.931539 38 H 5.200549 4.596389 6.395968 0.976267 2.442350 39 H 6.451707 4.489805 4.497198 2.318148 3.865744 40 H 6.925045 2.571051 2.606560 5.835774 5.191493 41 H 8.343603 5.192482 2.594902 4.753176 5.460649 42 H 5.848547 3.374575 6.074796 4.870503 2.131696 43 H 2.448292 6.801346 11.091048 6.176831 6.673016 44 H 8.005476 6.333098 7.070902 4.614869 3.127565 45 H 4.438825 8.683330 12.657647 7.046655 7.962915 46 H 4.892590 7.415020 10.127129 3.951861 5.979625 47 H 6.782687 10.838740 14.515739 8.504365 9.630563 48 H 7.110080 9.876038 12.391702 6.205794 8.090275 6 7 8 9 10 6 N 0.000000 7 N 5.072835 0.000000 8 N 6.940260 2.254099 0.000000 9 N 7.604354 10.639965 12.636869 0.000000 10 C 3.217752 2.972543 4.483139 10.352328 0.000000 11 C 2.491189 4.450866 5.924985 10.035684 1.560337 12 C 3.555409 2.423311 3.604869 10.380230 1.545644 13 C 4.660364 3.414762 4.374825 11.797676 1.533370 14 C 3.017772 5.374529 7.003085 10.081412 2.547822 15 C 1.296631 4.883454 6.480956 8.863269 2.551357 16 C 5.511314 4.288394 4.629018 12.897899 2.575566 17 C 5.487192 3.711999 4.708086 12.192218 2.545282 18 C 1.375665 5.969237 7.734335 6.862216 4.425940 19 C 6.841582 5.211305 5.172784 14.195866 3.864704 20 C 6.822380 4.735166 5.241983 13.547013 3.840310 21 C 6.031546 2.196793 1.321494 12.226940 3.589327 22 C 2.312736 6.456857 7.925815 7.773997 4.803501 23 C 7.385289 5.374208 5.438672 14.469247 4.330206 24 C 2.450213 6.675076 8.575281 5.392867 5.530133 25 C 6.382086 1.323146 1.351902 11.680902 4.115539 26 C 3.739035 7.857698 9.650251 4.830780 6.820971 27 C 2.823190 6.465271 8.545275 4.833850 5.580651 28 C 4.872162 8.708638 10.569520 3.508803 7.915608 29 C 4.207667 7.471241 9.567514 3.511695 6.871289 30 C 5.065346 8.540748 10.536516 2.591367 7.943124 31 C 6.460390 9.668821 11.670376 1.162167 9.259483 32 H 3.327430 4.964962 6.078395 10.930332 2.143537 33 H 2.933297 2.723840 4.167115 9.396872 2.156987 34 H 4.027927 3.299636 3.917585 11.056666 2.192824 35 H 2.780309 5.274879 7.146431 9.288854 2.819902 36 H 4.054348 5.497443 6.953259 11.040896 2.762349 37 H 3.255298 6.380592 7.964572 10.132074 3.498197 38 H 3.765691 1.930773 4.058493 9.666410 1.931964 39 H 5.256036 3.571049 4.960637 11.487487 2.702496 40 H 7.574492 6.041664 5.717718 15.035885 4.728088 41 H 7.565535 5.319029 5.838972 13.959528 4.710706 42 H 6.380497 3.225883 2.149958 12.836883 3.995442 43 H 3.356148 7.313520 8.666733 7.746664 5.822774 44 H 7.088966 2.102279 2.147719 11.841966 4.951006 45 H 4.102512 8.277236 9.913776 5.632717 7.117903 46 H 2.438705 5.715785 7.875976 5.656006 4.791463 47 H 5.840026 9.661700 11.448319 3.487802 8.898022 48 H 4.837743 7.602751 9.758411 3.493152 7.195310 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527557 0.000000 14 C 1.529496 3.898470 3.074123 0.000000 15 C 1.504035 2.895968 3.866446 2.483987 0.000000 16 C 3.161114 3.095450 1.394543 3.839245 4.483243 17 C 3.559968 3.641995 1.396117 3.617941 4.908796 18 C 3.670325 4.422072 5.896731 4.272898 2.218035 19 C 4.437996 4.399613 2.449868 4.856633 5.819675 20 C 4.734098 4.806559 2.440365 4.676191 6.160442 21 C 4.890729 2.532265 3.596625 6.104857 5.421450 22 C 3.911260 4.560577 6.181609 4.754341 2.436683 23 C 5.066584 5.087676 2.796963 5.185865 6.520402 24 C 4.932974 5.536341 7.029437 5.321520 3.579920 25 C 5.633354 3.472237 4.210578 6.555703 6.139635 26 C 6.163795 6.680104 8.326400 6.593951 4.726975 27 C 5.207236 5.773524 7.034726 5.363742 4.112839 28 C 7.352836 7.802261 9.426214 7.666509 5.972774 29 C 6.568496 7.038923 8.302601 6.633405 5.497893 30 C 7.532608 7.964528 9.421644 7.689341 6.300909 31 C 8.906688 9.285017 10.719500 8.994705 7.711610 32 H 1.094934 2.821452 2.624956 2.153531 2.108754 33 H 2.799014 1.093227 3.462236 4.138178 2.571666 34 H 2.758719 1.090160 2.832798 4.230012 3.102881 35 H 2.161141 4.167663 3.546102 1.090867 2.735204 36 H 2.170873 4.236720 2.702651 1.093063 3.439531 37 H 2.163939 4.698978 4.014406 1.093096 2.718681 38 H 3.217230 2.403591 2.737852 3.769078 3.739949 39 H 3.742947 3.874250 2.127766 3.615107 4.931711 40 H 5.151449 5.082648 3.426008 5.639103 6.461152 41 H 5.616610 5.716590 3.426120 5.377852 7.018619 42 H 5.077118 2.872910 3.899609 6.379112 5.602056 43 H 4.946339 5.438179 7.182976 5.796196 3.496994 44 H 6.482402 4.455073 5.010473 7.271744 6.979131 45 H 6.352351 6.865299 8.598277 6.900662 4.858527 46 H 4.548557 5.164805 6.182674 4.602058 3.699440 47 H 8.294704 8.709993 10.413203 8.642008 6.871814 48 H 7.030916 7.466450 8.549218 6.963432 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630014 6.807174 0.000000 19 C 1.384363 2.782145 7.988800 0.000000 20 C 2.756790 1.390762 8.141351 2.423641 0.000000 21 C 3.714392 4.289717 6.801779 4.473713 4.969008 22 C 6.646072 7.284083 1.372708 7.997432 8.548289 23 C 2.368036 2.386079 8.637660 1.386769 1.385813 24 C 7.901102 7.784272 1.469616 9.252414 9.152952 25 C 4.857951 4.332335 7.233999 5.526161 5.056858 26 C 9.115683 9.143695 2.510216 10.480828 10.508662 27 C 8.093081 7.557327 2.478433 9.395465 8.929847 28 C 10.307765 10.134305 3.778591 11.665646 11.512526 29 C 9.412041 8.723531 3.757901 10.697291 10.085669 30 C 10.446933 9.952361 4.270877 11.770325 11.326907 31 C 11.791079 11.168578 5.700055 13.099994 12.533392 32 H 2.737672 3.837118 4.307424 3.962282 4.801898 33 H 4.133947 4.488783 3.596673 5.466077 5.744831 34 H 2.891826 4.132072 4.747568 4.171628 5.127140 35 H 4.570459 3.837317 4.077920 5.591373 4.993557 36 H 3.384760 2.985126 5.338994 4.164523 3.833070 37 H 4.554606 4.616765 4.296704 5.514039 5.563898 38 H 4.020752 2.915575 4.908680 5.078324 4.234397 39 H 3.349589 1.084259 6.596216 3.866306 2.150505 40 H 2.152655 3.865446 8.640554 1.083350 3.409542 41 H 3.840760 2.165719 8.911880 3.398744 1.084071 42 H 3.636401 4.776041 7.073139 4.322371 5.333901 43 H 7.563854 8.323442 2.218187 8.904291 9.574154 44 H 5.746562 4.884012 7.942190 6.309408 5.514139 45 H 9.242922 9.538824 2.743590 10.610041 10.877451 46 H 7.324407 6.592439 2.662021 8.582384 7.954134 47 H 11.242301 11.166721 4.655876 12.608766 12.543516 48 H 9.749167 8.803114 4.626057 10.979856 10.132382 21 22 23 24 25 21 C 0.000000 22 C 6.856622 0.000000 23 C 5.027882 8.836936 0.000000 24 C 7.787458 2.539047 9.789188 0.000000 25 C 2.085868 7.650959 5.590495 7.917936 0.000000 26 C 8.848154 3.031419 11.092076 1.401956 9.051581 27 C 7.923700 3.772246 9.741359 1.401714 7.697081 28 C 9.877396 4.413749 12.193215 2.423510 9.866091 29 C 9.055735 4.954798 10.973653 2.423491 8.635211 30 C 9.976612 5.219106 12.145579 2.801503 9.681340 31 C 11.199390 6.624802 13.414721 4.230702 10.752737 32 H 4.928886 4.214643 4.827469 5.685281 6.023744 33 H 3.209977 3.808729 6.128323 4.610715 3.867730 34 H 2.647308 4.569323 5.117030 6.005637 4.132810 35 H 6.379149 4.855185 5.742069 4.875781 6.502379 36 H 6.126864 5.779577 4.328556 6.383508 6.555506 37 H 6.988782 4.638185 5.938275 5.353262 7.576497 38 H 3.680181 5.649343 5.132896 5.589737 3.148863 39 H 4.686687 7.264692 3.374555 7.403900 4.290614 40 H 4.977088 8.498079 2.161358 9.968102 6.266617 41 H 5.762167 9.422121 2.143135 9.827690 5.533394 42 H 1.081279 6.921049 5.115316 8.175801 3.145668 43 H 7.592581 1.080552 9.807620 2.948251 8.455343 44 H 3.131122 8.473470 6.180130 8.485067 1.081269 45 H 9.019576 2.736431 11.338950 2.163181 9.450105 46 H 7.300159 4.031003 8.831035 2.144392 6.966596 47 H 10.742017 5.077026 13.186277 3.407542 10.790539 48 H 9.367902 5.896309 11.124335 3.407547 8.717699 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787584 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807102 6.131719 8.072741 7.510001 8.386001 33 H 5.703855 4.896914 6.796948 6.133250 6.987194 34 H 7.040989 6.451433 8.255465 7.757353 8.577479 35 H 6.207852 4.664874 7.145779 5.849067 6.997458 36 H 7.674451 6.346986 8.729938 7.584133 8.696120 37 H 6.505742 5.547705 7.602070 6.796615 7.734523 38 H 6.919741 5.225793 7.767040 6.298255 7.501612 39 H 8.792630 6.997599 9.675227 8.071263 9.359604 40 H 11.137703 10.219868 12.371600 11.549138 12.566180 41 H 11.208159 9.474946 12.139377 10.552923 11.846568 42 H 9.168414 8.474705 10.279096 9.663618 10.509852 43 H 2.925932 4.318183 4.261151 5.319274 5.301286 44 H 9.617433 8.113559 10.319630 8.928850 10.008139 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786072 0.000000 33 H 8.302580 3.269919 0.000000 34 H 9.937669 2.607883 1.781051 0.000000 35 H 8.238926 3.058902 4.231634 4.727257 0.000000 36 H 9.973931 2.502291 4.707795 4.531772 1.776984 37 H 9.043372 2.480505 4.849418 4.872998 1.774873 38 H 8.666351 4.031618 2.575991 3.457051 3.462727 39 H 10.507092 4.290949 4.522605 4.588544 3.514703 40 H 13.922624 4.492910 6.144049 4.650478 6.467517 41 H 12.990116 5.778981 6.599613 6.129403 5.550817 42 H 11.779557 4.885461 3.598468 2.547988 6.810813 43 H 6.636512 5.149128 4.649630 5.350328 5.912341 44 H 10.981607 6.956377 4.760064 5.184858 7.099865 45 H 4.581505 6.841118 5.912004 7.062835 6.674335 46 H 4.600254 5.557910 4.405791 5.942747 3.805757 47 H 2.671529 8.953384 7.688263 9.097392 8.165960 48 H 2.673887 8.037976 6.623137 8.282130 6.066545 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969695 4.804740 0.000000 39 H 3.118178 4.670075 2.432361 0.000000 40 H 4.977618 6.169032 6.054519 4.949560 0.000000 41 H 4.493108 6.262716 4.787556 2.503784 4.296846 42 H 6.390111 7.160912 4.508417 5.347924 4.604079 43 H 6.817056 5.601267 6.642700 8.325646 9.336524 44 H 7.238829 8.323600 3.674288 4.678563 7.084022 45 H 7.987598 6.718149 7.449226 9.299760 11.177830 46 H 5.511968 4.933176 4.312705 5.976702 9.459312 47 H 9.717374 8.516726 8.798576 10.733973 13.276879 48 H 7.828189 7.209746 6.383711 8.044725 11.889736 41 42 43 44 45 41 H 0.000000 42 H 6.216088 0.000000 43 H 10.467243 7.585172 0.000000 44 H 5.802054 4.162224 9.279725 0.000000 45 H 11.648110 9.216817 2.267009 10.098664 0.000000 46 H 8.453395 7.915433 4.784089 7.358632 4.293678 47 H 13.191738 11.096697 4.714174 11.250927 2.456484 48 H 10.495455 10.066064 6.340639 8.891055 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757744 0.0628109 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1735951506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2255. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2043 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2407 716. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000107 -0.000001146 -0.000000821 2 9 0.000000067 -0.000000842 -0.000000420 3 9 0.000000068 0.000000131 -0.000000212 4 8 -0.000000167 0.000000360 -0.000000050 5 7 -0.000000505 -0.000000496 0.000000915 6 7 0.000000244 0.000000233 -0.000000423 7 7 -0.000000257 -0.000000321 0.000000548 8 7 -0.000000508 -0.000000862 0.000001238 9 7 -0.000000059 0.000001134 0.000000271 10 6 0.000000125 -0.000000069 -0.000000018 11 6 -0.000000008 0.000000009 -0.000000481 12 6 0.000000093 -0.000000209 0.000000311 13 6 -0.000000064 -0.000000032 -0.000000256 14 6 0.000000218 0.000000088 -0.000000959 15 6 0.000000090 -0.000000505 -0.000000277 16 6 -0.000000133 -0.000000549 -0.000000044 17 6 0.000000059 0.000000515 0.000000094 18 6 -0.000000138 -0.000000423 -0.000000487 19 6 0.000000315 -0.000000337 -0.000000154 20 6 -0.000000143 0.000000481 0.000000010 21 6 0.000000255 -0.000000525 0.000001423 22 6 0.000000224 -0.000000615 -0.000000325 23 6 0.000000006 0.000000113 -0.000000394 24 6 0.000000115 0.000000087 -0.000000205 25 6 0.000000060 0.000000435 0.000002079 26 6 0.000000143 -0.000000235 -0.000000269 27 6 -0.000000068 0.000000642 -0.000000147 28 6 -0.000000038 0.000000087 0.000000006 29 6 -0.000000020 0.000000801 0.000000106 30 6 0.000000021 0.000000622 -0.000000081 31 6 -0.000000158 0.000000902 0.000000184 32 1 0.000000093 -0.000000401 -0.000000744 33 1 -0.000000020 -0.000000467 0.000000559 34 1 -0.000000105 -0.000000902 0.000000142 35 1 0.000000118 0.000000668 -0.000000732 36 1 0.000000134 0.000000474 -0.000000937 37 1 0.000000126 0.000000240 -0.000001259 38 1 -0.000000070 0.000000512 0.000000601 39 1 0.000000004 0.000000797 0.000000126 40 1 0.000000063 -0.000000735 -0.000000434 41 1 -0.000000051 0.000000886 -0.000000031 42 1 -0.000000130 -0.000001016 0.000000885 43 1 0.000000124 -0.000001005 -0.000000556 44 1 -0.000000250 0.000000239 0.000001734 45 1 0.000000070 -0.000000588 -0.000000448 46 1 -0.000000016 0.000000664 -0.000000043 47 1 0.000000050 -0.000000054 -0.000000192 48 1 -0.000000085 0.000001213 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000063 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= 6.37D-12 DEPred=-1.66D-12 R=-3.84D+00 Trust test=-3.84D+00 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-9.52613382D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390904D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 -0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-4.183022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740239 -1.726734 2.571933 2 9 0 -3.562984 -1.071728 1.753731 3 9 0 -7.004191 -1.083823 -1.411498 4 8 0 -0.860877 0.258425 -1.269409 5 7 0 -2.103440 2.031831 0.710581 6 7 0 1.541893 -1.033032 0.241345 7 7 0 -1.798958 2.729495 -0.403092 8 7 0 -3.482877 3.731123 0.711414 9 7 0 8.620903 0.986229 -1.665588 10 6 0 -1.547674 -0.221132 -0.144939 11 6 0 -0.889169 -1.576768 0.259133 12 6 0 -1.407275 0.798716 1.007976 13 6 0 -3.027266 -0.455959 -0.471874 14 6 0 -0.801485 -2.524476 -0.938164 15 6 0 0.471840 -1.400767 0.874600 16 6 0 -3.961824 -0.867181 0.477994 17 6 0 -3.505987 -0.269879 -1.770082 18 6 0 2.641011 -0.979582 1.066898 19 6 0 -5.299325 -1.084665 0.194707 20 6 0 -4.839764 -0.476107 -2.105836 21 6 0 -3.110406 2.639880 1.357015 22 6 0 2.392178 -1.322880 2.372484 23 6 0 -5.716757 -0.880295 -1.111859 24 6 0 3.933573 -0.568408 0.501218 25 6 0 -2.655845 3.736683 -0.357990 26 6 0 5.117451 -0.612715 1.250853 27 6 0 3.990423 -0.117233 -0.824682 28 6 0 6.322803 -0.213584 0.698915 29 6 0 5.191540 0.283512 -1.386918 30 6 0 6.367419 0.238942 -0.627056 31 6 0 7.609978 0.651024 -1.200506 32 1 0 -1.538713 -2.019645 1.021258 33 1 0 -0.345892 1.022466 1.144163 34 1 0 -1.815371 0.405586 1.939294 35 1 0 -0.137770 -2.106997 -1.696572 36 1 0 -1.789401 -2.680585 -1.379115 37 1 0 -0.406966 -3.493559 -0.621790 38 1 0 -1.036869 1.216796 -1.329812 39 1 0 -2.794841 0.038106 -2.528391 40 1 0 -5.988627 -1.401950 0.967908 41 1 0 -5.200517 -0.328859 -3.117461 42 1 0 -3.527678 2.261441 2.279962 43 1 0 3.074637 -1.355147 3.209623 44 1 0 -2.674806 4.499368 -1.124211 45 1 0 5.104023 -0.969970 2.275520 46 1 0 3.073659 -0.085948 -1.403039 47 1 0 7.234554 -0.252401 1.285444 48 1 0 5.227027 0.633205 -2.413311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429020 0.000000 3 F 8.732540 4.675545 0.000000 4 O 4.610894 4.267325 6.289843 0.000000 5 N 5.067342 3.584761 6.182869 2.934160 0.000000 6 N 2.560373 5.324339 8.704598 3.118260 4.785606 7 N 5.929273 4.713064 6.530905 2.781491 1.348967 8 N 7.147338 4.915305 6.331675 4.781023 2.188708 9 N 9.349953 12.820844 15.763668 9.517921 11.034084 10 C 3.857820 2.896539 5.667626 1.402176 2.473182 11 C 2.833109 3.104541 6.358262 2.388551 3.834090 12 C 3.665471 2.949880 6.381479 2.403529 1.446949 13 C 5.007368 2.370545 4.134372 2.416537 2.905297 14 C 3.915877 4.121001 6.385380 2.803175 5.017308 15 C 1.749067 4.142577 7.824176 3.020898 4.294380 16 C 5.218507 1.352190 3.587912 3.733133 3.451370 17 C 6.245475 3.614341 3.609503 2.743426 3.663153 18 C 2.536987 6.242579 9.959078 4.387962 5.630754 19 C 6.522254 2.333582 2.342320 4.862854 4.493590 20 C 7.387965 4.108672 2.352906 4.131668 4.659336 21 C 5.947337 3.760086 6.057408 4.198787 1.342230 22 C 1.712244 5.992487 10.132494 5.132863 5.850350 23 C 7.481951 3.589845 1.337420 4.990098 4.985762 24 C 3.978311 7.617118 11.115701 5.177405 6.576519 25 C 7.068717 5.329454 6.576874 4.018815 2.086508 26 C 4.705983 8.707097 12.419511 6.546068 7.708877 27 C 4.969022 8.038235 11.052609 4.886104 6.641586 28 C 6.079707 9.978869 13.521092 7.463401 8.720298 29 C 6.287104 9.399045 12.272166 6.053610 7.789279 30 C 6.764803 10.295577 13.459754 7.256807 8.761231 31 C 8.190137 11.684626 14.718293 8.480228 9.995468 32 H 2.772005 2.352177 6.055206 3.300942 4.102425 33 H 3.282728 3.886760 7.436451 2.583467 2.072628 34 H 3.387944 2.295875 6.353739 3.350895 2.058493 35 H 4.374430 4.970761 6.948085 2.510094 5.175726 36 H 4.787452 3.943189 5.453872 3.084149 5.164524 37 H 3.825914 4.633445 7.067803 3.834426 5.931540 38 H 5.200587 4.596394 6.395971 0.976268 2.442347 39 H 6.451725 4.489804 4.497199 2.318144 3.865736 40 H 6.925029 2.571052 2.606559 5.835774 5.191507 41 H 8.343611 5.192482 2.594902 4.753175 5.460645 42 H 5.848581 3.374638 6.074851 4.870517 2.131697 43 H 2.448293 6.801321 11.091039 6.176861 6.673029 44 H 8.005521 6.333129 7.070936 4.614870 3.127565 45 H 4.438824 8.683296 12.657642 7.046667 7.962875 46 H 4.892590 7.414985 10.127136 3.951838 5.979526 47 H 6.782687 10.838700 14.515737 8.504365 9.630489 48 H 7.110080 9.875997 12.391710 6.205767 8.090154 6 7 8 9 10 6 N 0.000000 7 N 5.072790 0.000000 8 N 6.940206 2.254099 0.000000 9 N 7.604354 10.639849 12.636696 0.000000 10 C 3.217735 2.972539 4.483154 10.352297 0.000000 11 C 2.491191 4.450861 5.924997 10.035686 1.560337 12 C 3.555365 2.423311 3.604869 10.380148 1.545644 13 C 4.660356 3.414761 4.374861 11.797657 1.533371 14 C 3.017793 5.374521 7.003106 10.081448 2.547823 15 C 1.296632 4.883451 6.480950 8.863269 2.551359 16 C 5.511299 4.288401 4.629068 12.897872 2.575567 17 C 5.487198 3.711988 4.708118 12.192219 2.545282 18 C 1.375665 5.969208 7.734282 6.862215 4.425932 19 C 6.841572 5.211310 5.172841 14.195847 3.864704 20 C 6.822387 4.735157 5.242024 13.547022 3.840311 21 C 6.031492 2.196794 1.321494 12.226787 3.589343 22 C 2.312736 6.456872 7.925804 7.773997 4.803509 23 C 7.385289 5.374206 5.438724 14.469245 4.330207 24 C 2.450213 6.675017 8.575190 5.392866 5.530116 25 C 6.382036 1.323146 1.351902 11.680747 4.115547 26 C 3.739035 7.857647 9.650159 4.830779 6.820957 27 C 2.823189 6.465178 8.545153 4.833850 5.580623 28 C 4.872162 8.708567 10.569401 3.508802 7.915589 29 C 4.207666 7.471132 9.567368 3.511695 6.871258 30 C 5.065346 8.540651 10.536373 2.591367 7.943097 31 C 6.460390 9.668712 11.670214 1.162168 9.259453 32 H 3.327432 4.964961 6.078414 10.930335 2.143536 33 H 2.933238 2.723848 4.167106 9.396778 2.156988 34 H 4.027887 3.299636 3.917584 11.056589 2.192821 35 H 2.780323 5.274874 7.146453 9.288884 2.819908 36 H 4.054362 5.497425 6.953285 11.040926 2.762342 37 H 3.255341 6.380586 7.964590 10.132149 3.498196 38 H 3.765672 1.930764 4.058497 9.666358 1.931964 39 H 5.256048 3.571030 4.960656 11.487497 2.702494 40 H 7.574479 6.041672 5.717780 15.035860 4.728089 41 H 7.565549 5.319016 5.839009 13.959550 4.710707 42 H 6.380444 3.225884 2.149957 12.836727 3.995464 43 H 3.356149 7.313545 8.666729 7.746663 5.822786 44 H 7.088917 2.102278 2.147719 11.841803 4.951012 45 H 4.102513 8.277207 9.913706 5.632716 7.117896 46 H 2.438704 5.715682 7.875856 5.656007 4.791431 47 H 5.840027 9.661636 11.448201 3.487801 8.898005 48 H 4.837742 7.602623 9.758249 3.493153 7.195274 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522310 2.527556 0.000000 14 C 1.529497 3.898468 3.074133 0.000000 15 C 1.504035 2.895961 3.866446 2.483987 0.000000 16 C 3.161111 3.095451 1.394544 3.839254 4.483234 17 C 3.559973 3.641990 1.396116 3.617959 4.908804 18 C 3.670325 4.422040 5.896725 4.272909 2.218035 19 C 4.437994 4.399612 2.449868 4.856647 5.819667 20 C 4.734103 4.806555 2.440365 4.676213 6.160448 21 C 4.890742 2.532265 3.596660 6.104878 5.421443 22 C 3.911260 4.560581 6.181611 4.754337 2.436683 23 C 5.066587 5.087673 2.796963 5.185885 6.520402 24 C 4.932975 5.536289 7.029427 5.321542 3.579921 25 C 5.633360 3.472238 4.210602 6.555712 6.139632 26 C 6.163797 6.680058 8.326391 6.593969 4.726975 27 C 5.207237 5.773451 7.034712 5.363775 4.112839 28 C 7.352838 7.802203 9.426202 7.666533 5.972774 29 C 6.568498 7.038844 8.302584 6.633441 5.497893 30 C 7.532609 7.964455 9.421628 7.689373 6.300909 31 C 8.906689 9.284938 10.719482 8.994740 7.711610 32 H 1.094934 2.821456 2.624948 2.153531 2.108753 33 H 2.799008 1.093227 3.462237 4.138170 2.571655 34 H 2.758717 1.090160 2.832787 4.230011 3.102873 35 H 2.161141 4.167661 3.546125 1.090867 2.735198 36 H 2.170873 4.236716 2.702658 1.093063 3.439531 37 H 2.163939 4.698977 4.014407 1.093096 2.718687 38 H 3.217230 2.403590 2.737855 3.769074 3.739957 39 H 3.742953 3.874243 2.127765 3.615123 4.931724 40 H 5.151446 5.082649 3.426008 5.639115 6.461141 41 H 5.616617 5.716584 3.426120 5.377876 7.018630 42 H 5.077138 2.872911 3.899651 6.379143 5.602050 43 H 4.946339 5.438190 7.182979 5.796188 3.496994 44 H 6.482405 4.455074 5.010493 7.271749 6.979128 45 H 6.352352 6.865269 8.598270 6.900673 4.858527 46 H 4.548557 5.164726 6.182659 4.602095 3.699439 47 H 8.294706 8.709940 10.413192 8.642030 6.871815 48 H 7.030917 7.466362 8.549199 6.963473 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370317 0.000000 18 C 6.629998 6.807181 0.000000 19 C 1.384363 2.782145 7.988786 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714440 4.289745 6.801726 4.473763 4.969042 22 C 6.646059 7.284094 1.372708 7.997418 8.548296 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901082 7.784278 1.469617 9.252399 9.152961 25 C 4.857984 4.332353 7.233957 5.526197 5.056882 26 C 9.115662 9.143701 2.510216 10.480811 10.508670 27 C 8.093060 7.557330 2.478433 9.395451 8.929856 28 C 10.307742 10.134310 3.778591 11.665628 11.512534 29 C 9.412017 8.723534 3.757901 10.697276 10.085679 30 C 10.446908 9.952364 4.270877 11.770308 11.326916 31 C 11.791052 11.168580 5.700055 13.099975 12.533400 32 H 2.737659 3.837112 4.307425 3.962270 4.801892 33 H 4.133946 4.488784 3.596631 5.466075 5.744832 34 H 2.891815 4.132058 4.747537 4.171615 5.127124 35 H 4.570479 3.837355 4.077923 5.591400 4.993601 36 H 3.384776 2.985134 5.339002 4.164546 3.833087 37 H 4.554602 4.616775 4.296733 5.514038 5.563911 38 H 4.020757 2.915576 4.908676 5.078328 4.234399 39 H 3.349589 1.084259 6.596232 3.866306 2.150506 40 H 2.152655 3.865446 8.640536 1.083350 3.409541 41 H 3.840761 2.165719 8.911894 3.398744 1.084071 42 H 3.636461 4.776077 7.073081 4.322436 5.333944 43 H 7.563841 8.323454 2.218187 8.904276 9.574161 44 H 5.746593 4.884028 7.942151 6.309443 5.514161 45 H 9.242903 9.538831 2.743590 10.610023 10.877457 46 H 7.324387 6.592443 2.662021 8.582372 7.954144 47 H 11.242278 11.166726 4.655877 12.608747 12.543523 48 H 9.749142 8.803115 4.626057 10.979841 10.132392 21 22 23 24 25 21 C 0.000000 22 C 6.856608 0.000000 23 C 5.027925 8.836932 0.000000 24 C 7.787371 2.539047 9.789186 0.000000 25 C 2.085868 7.650961 5.590527 7.917858 0.000000 26 C 8.848066 3.031419 11.092073 1.401956 9.051506 27 C 7.923588 3.772246 9.741359 1.401714 7.696969 28 C 9.877287 4.413749 12.193212 2.423510 9.865990 29 C 9.055603 4.954799 10.973653 2.423491 8.635075 30 C 9.976482 5.219105 12.145577 2.801503 9.681212 31 C 11.199246 6.624801 13.414719 4.230701 10.752592 32 H 4.928907 4.214641 4.827459 5.685283 6.023754 33 H 3.209965 3.808733 6.128322 4.610648 3.867728 34 H 2.647307 4.569324 5.117014 6.005588 4.132810 35 H 6.379169 4.855172 5.742107 4.875795 6.502392 36 H 6.126892 5.779574 4.328579 6.383525 6.555513 37 H 6.988800 4.638183 5.938282 5.353311 7.576505 38 H 3.680185 5.649365 5.132899 5.589716 3.148864 39 H 4.686703 7.264711 3.374555 7.403914 4.290621 40 H 4.977142 8.498058 2.161357 9.968082 6.266657 41 H 5.762196 9.422133 2.143135 9.827707 5.533413 42 H 1.081279 6.921027 5.115371 8.175710 3.145668 43 H 7.592573 1.080552 9.807615 2.948251 8.455354 44 H 3.131122 8.473475 6.180162 8.484990 1.081269 45 H 9.019508 2.736430 11.338945 2.163181 9.450053 46 H 7.300048 4.031004 8.831036 2.144392 6.966480 47 H 10.741910 5.077025 13.186272 3.407542 10.790443 48 H 9.367758 5.896310 11.124337 3.407547 8.717544 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719226 2.451972 2.453295 1.429200 32 H 6.807105 6.131721 8.072743 7.510004 8.386004 33 H 5.703798 4.896824 6.796878 6.133154 6.987107 34 H 7.040945 6.451368 8.255410 7.757280 8.577410 35 H 6.207861 4.664904 7.145794 5.849100 6.997483 36 H 7.674466 6.347010 8.729958 7.584160 8.696146 37 H 6.505785 5.547772 7.602124 6.796688 7.734590 38 H 6.919726 5.225749 7.767014 6.298204 7.501570 39 H 8.792645 6.997610 9.675240 8.071274 9.359616 40 H 11.137680 10.219849 12.371576 11.549119 12.566157 41 H 11.208175 9.474966 12.139395 10.552944 11.846588 42 H 9.168320 8.474594 10.278980 9.663487 10.509719 43 H 2.925931 4.318184 4.261150 5.319274 5.301286 44 H 9.617359 8.113445 10.319529 8.928710 10.008008 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148508 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302488 3.269918 0.000000 34 H 9.937595 2.607887 1.781051 0.000000 35 H 8.238954 3.058901 4.231623 4.727255 0.000000 36 H 9.973959 2.502295 4.707785 4.531773 1.776984 37 H 9.043444 2.480500 4.849412 4.872995 1.774874 38 H 8.666302 4.031617 2.575999 3.457049 3.462730 39 H 10.507103 4.290945 4.522607 4.588531 3.514743 40 H 13.922600 4.492898 6.144048 4.650467 6.467541 41 H 12.990137 5.778976 6.599614 6.129387 5.550865 42 H 11.779409 4.885490 3.598453 2.547989 6.810841 43 H 6.636511 5.149126 4.649643 5.350336 5.912325 44 H 10.981456 6.956384 4.760065 5.184858 7.099874 45 H 4.581505 6.841120 5.911966 7.062805 6.674334 46 H 4.600254 5.557911 4.405695 5.942678 3.805795 47 H 2.671529 8.953388 7.688199 9.097341 8.165972 48 H 2.673887 8.037979 6.623033 8.282050 6.066585 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969675 4.804739 0.000000 39 H 3.118177 4.670089 2.432358 0.000000 40 H 4.977642 6.169028 6.054524 4.949560 0.000000 41 H 4.493125 6.262733 4.787556 2.503786 4.296845 42 H 6.390154 7.160938 4.508423 5.347946 4.604149 43 H 6.817050 5.601258 6.642729 8.325667 9.336501 44 H 7.238829 8.323605 3.674287 4.678567 7.084061 45 H 7.987607 6.718177 7.449223 9.299776 11.177806 46 H 5.511994 4.933246 4.312650 5.976713 9.459297 47 H 9.717393 8.516776 8.798554 10.733988 13.276853 48 H 7.828220 7.209827 6.383646 8.044734 11.889718 41 42 43 44 45 41 H 0.000000 42 H 6.216126 0.000000 43 H 10.467255 7.585153 0.000000 44 H 5.802072 4.162224 9.279739 0.000000 45 H 11.648125 9.216740 2.267006 10.098614 0.000000 46 H 8.453416 7.915326 4.784090 7.358514 4.293678 47 H 13.191755 11.096581 4.714172 11.250830 2.456485 48 H 10.495478 10.065924 6.340639 8.890892 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757726 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1738892467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= 0.000001 -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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 34. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2338 1789. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2013 886. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000148 -0.000000744 -0.000000367 2 9 0.000000135 -0.000000935 -0.000000124 3 9 0.000000034 0.000000123 -0.000000302 4 8 -0.000000026 0.000000488 0.000000278 5 7 -0.000000020 -0.000000459 0.000000610 6 7 -0.000000108 -0.000000111 -0.000000290 7 7 0.000000048 0.000000514 0.000001709 8 7 0.000000137 -0.000000051 0.000001928 9 7 -0.000000095 0.000001132 0.000000255 10 6 -0.000000053 0.000000029 -0.000000086 11 6 0.000000212 -0.000000274 -0.000000630 12 6 0.000000046 -0.000000624 0.000000448 13 6 0.000000132 -0.000000020 0.000000179 14 6 0.000000087 0.000000538 -0.000000836 15 6 0.000000133 -0.000000240 -0.000000790 16 6 0.000000207 -0.000000277 -0.000000509 17 6 -0.000000111 0.000000449 -0.000000108 18 6 0.000000248 -0.000000039 -0.000000343 19 6 -0.000000244 -0.000000439 -0.000000469 20 6 0.000000109 0.000000548 -0.000000121 21 6 -0.000000419 -0.000000796 0.000000868 22 6 0.000000004 -0.000000951 -0.000000707 23 6 0.000000042 0.000000045 0.000000021 24 6 -0.000000057 0.000000003 -0.000000302 25 6 -0.000000586 -0.000000619 0.000000789 26 6 -0.000000116 -0.000000141 -0.000000305 27 6 0.000000016 0.000000426 0.000000113 28 6 0.000000110 0.000000138 -0.000000316 29 6 -0.000000074 0.000000852 0.000000003 30 6 -0.000000085 0.000000589 0.000000137 31 6 0.000000034 0.000000895 0.000000158 32 1 0.000000108 -0.000000550 -0.000000654 33 1 -0.000000098 -0.000000494 0.000000417 34 1 0.000000025 -0.000000815 0.000000250 35 1 0.000000073 0.000000577 -0.000000766 36 1 0.000000121 0.000000384 -0.000000995 37 1 0.000000230 0.000000156 -0.000001305 38 1 -0.000000080 0.000000382 0.000000443 39 1 -0.000000104 0.000000796 0.000000071 40 1 0.000000129 -0.000000714 -0.000000379 41 1 -0.000000018 0.000000877 0.000000035 42 1 -0.000000095 -0.000001173 0.000001000 43 1 0.000000124 -0.000001092 -0.000000497 44 1 -0.000000325 0.000000308 0.000001850 45 1 0.000000104 -0.000000570 -0.000000385 46 1 -0.000000023 0.000000745 -0.000000040 47 1 0.000000011 -0.000000082 -0.000000167 48 1 -0.000000068 0.000001215 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000071 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= -7.14D-11 DEPred=-4.18D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.08349844D-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= 2.34390884D-03 Quartic linear search produced a step of -0.13048. Iteration 1 RMS(Cart)= 0.00000559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 -0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 -0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 -0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 -0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 -0.00000 0.00000 0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 -0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 0.00000 2.59963 R12 2.50038 -0.00000 -0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 -0.00000 0.00000 0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 0.00000 -0.00000 0.00000 0.00000 2.19618 R16 2.94861 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A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A4 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 -0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 0.00000 0.00000 0.00000 0.00000 1.79196 A8 1.78997 -0.00000 -0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 -0.00000 -0.00000 0.00000 -0.00000 1.87350 A10 1.90501 0.00000 -0.00000 0.00000 0.00000 1.90501 A11 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 0.00000 -0.00000 0.00000 0.00000 1.93886 A16 1.96730 -0.00000 -0.00000 -0.00000 -0.00000 1.96730 A17 1.85595 0.00000 0.00000 -0.00000 0.00000 1.85595 A18 1.91874 0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 -0.00000 0.00000 0.00000 0.00000 1.90525 A20 1.87477 0.00000 0.00000 0.00000 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0.00000 1.92268 A58 2.10837 -0.00000 -0.00000 -0.00000 -0.00000 2.10837 A59 2.25213 -0.00000 -0.00000 0.00000 0.00000 2.25213 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 A61 2.08619 -0.00000 -0.00000 -0.00000 -0.00000 2.08619 A62 2.12735 -0.00000 -0.00000 -0.00000 -0.00000 2.12735 A63 2.12710 0.00000 0.00000 0.00000 0.00000 2.12710 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 -0.00000 -0.00000 -0.00000 -0.00000 2.07340 A66 2.00426 -0.00000 -0.00000 -0.00000 -0.00000 2.00426 A67 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A68 2.15643 -0.00000 -0.00000 -0.00000 -0.00000 2.15643 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A71 2.07382 -0.00000 -0.00000 -0.00000 -0.00000 2.07382 A72 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 -0.00000 -0.00000 -0.00000 -0.00000 2.10384 A75 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A76 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0.00000 -0.00135 D100 3.13837 -0.00000 -0.00000 0.00000 0.00000 3.13837 D101 -3.13561 -0.00000 -0.00000 -0.00000 -0.00000 -3.13561 D102 0.01473 -0.00000 0.00000 -0.00000 -0.00000 0.01473 D103 0.00511 -0.00000 -0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 -0.00000 -0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 0.00000 -0.00000 0.00000 0.00000 3.13649 D106 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 -0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 -0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D114 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 0.00000 -0.00000 0.00000 0.00000 3.14037 D116 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00106 0.00000 -0.00000 0.00000 0.00000 -0.00106 D118 -3.14094 0.00000 -0.00000 0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 -0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 -0.00000 -0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 -0.00000 -0.00000 0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 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 0.000006 0.000004 NO Predicted change in Energy=-9.584233D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740238 -1.726731 2.571934 2 9 0 -3.562984 -1.071737 1.753729 3 9 0 -7.004190 -1.083828 -1.411500 4 8 0 -0.860878 0.258427 -1.269408 5 7 0 -2.103441 2.031831 0.710583 6 7 0 1.541892 -1.033026 0.241347 7 7 0 -1.798955 2.729498 -0.403087 8 7 0 -3.482875 3.731126 0.711417 9 7 0 8.620905 0.986216 -1.665594 10 6 0 -1.547674 -0.221131 -0.144938 11 6 0 -0.889169 -1.576767 0.259133 12 6 0 -1.407278 0.798716 1.007978 13 6 0 -3.027267 -0.455959 -0.471874 14 6 0 -0.801482 -2.524473 -0.938166 15 6 0 0.471840 -1.400764 0.874600 16 6 0 -3.961824 -0.867186 0.477993 17 6 0 -3.505989 -0.269876 -1.770081 18 6 0 2.641010 -0.979577 1.066899 19 6 0 -5.299325 -1.084672 0.194705 20 6 0 -4.839764 -0.476104 -2.105835 21 6 0 -3.110408 2.639880 1.357015 22 6 0 2.392178 -1.322879 2.372484 23 6 0 -5.716757 -0.880298 -1.111859 24 6 0 3.933573 -0.568404 0.501219 25 6 0 -2.655845 3.736683 -0.357989 26 6 0 5.117449 -0.612706 1.250856 27 6 0 3.990423 -0.117238 -0.824684 28 6 0 6.322802 -0.213579 0.698916 29 6 0 5.191542 0.283504 -1.386921 30 6 0 6.367419 0.238938 -0.627057 31 6 0 7.609980 0.651015 -1.200510 32 1 0 -1.538712 -2.019645 1.021257 33 1 0 -0.345894 1.022464 1.144169 34 1 0 -1.815377 0.405584 1.939294 35 1 0 -0.137763 -2.106994 -1.696571 36 1 0 -1.789397 -2.680580 -1.379121 37 1 0 -0.406966 -3.493557 -0.621792 38 1 0 -1.036869 1.216799 -1.329810 39 1 0 -2.794843 0.038114 -2.528389 40 1 0 -5.988626 -1.401960 0.967906 41 1 0 -5.200518 -0.328854 -3.117460 42 1 0 -3.527682 2.261440 2.279961 43 1 0 3.074637 -1.355150 3.209622 44 1 0 -2.674804 4.499370 -1.124209 45 1 0 5.104021 -0.969953 2.275525 46 1 0 3.073661 -0.085957 -1.403042 47 1 0 7.234553 -0.252392 1.285446 48 1 0 5.227029 0.633189 -2.413317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429017 0.000000 3 F 8.732539 4.675545 0.000000 4 O 4.610893 4.267326 6.289843 0.000000 5 N 5.067339 3.584766 6.182871 2.934159 0.000000 6 N 2.560374 5.324336 8.704597 3.118258 4.785602 7 N 5.929269 4.713071 6.530913 2.781491 1.348967 8 N 7.147336 4.915315 6.331683 4.781022 2.188708 9 N 9.349954 12.820846 15.763669 9.517923 11.034090 10 C 3.857819 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104538 6.358261 2.388551 3.834089 12 C 3.665469 2.949882 6.381479 2.403529 1.446949 13 C 5.007367 2.370545 4.134372 2.416537 2.905298 14 C 3.915877 4.120999 6.385381 2.803174 5.017308 15 C 1.749067 4.142575 7.824176 3.020898 4.294378 16 C 5.218505 1.352190 3.587912 3.733133 3.451374 17 C 6.245475 3.614341 3.609503 2.743426 3.663152 18 C 2.536987 6.242577 9.959077 4.387961 5.630751 19 C 6.522253 2.333582 2.342320 4.862855 4.493594 20 C 7.387965 4.108672 2.352906 4.131669 4.659335 21 C 5.947335 3.760094 6.057410 4.198786 1.342230 22 C 1.712244 5.992485 10.132493 5.132863 5.850350 23 C 7.481950 3.589845 1.337420 4.990099 4.985764 24 C 3.978312 7.617117 11.115701 5.177405 6.576518 25 C 7.068714 5.329461 6.576877 4.018812 2.086508 26 C 4.705983 8.707095 12.419510 6.546067 7.708873 27 C 4.969022 8.038236 11.052609 4.886105 6.641590 28 C 6.079707 9.978869 13.521091 7.463400 8.720297 29 C 6.287104 9.399046 12.272167 6.053612 7.789284 30 C 6.764803 10.295577 13.459755 7.256808 8.761234 31 C 8.190138 11.684627 14.718293 8.480230 9.995473 32 H 2.772005 2.352174 6.055205 3.300942 4.102426 33 H 3.282723 3.886760 7.436452 2.583469 2.072629 34 H 3.387945 2.295875 6.353735 3.350895 2.058493 35 H 4.374428 4.970761 6.948090 2.510096 5.175727 36 H 4.787454 3.943188 5.453873 3.084145 5.164523 37 H 3.825916 4.633439 7.067801 3.834427 5.931539 38 H 5.200585 4.596397 6.395974 0.976267 2.442346 39 H 6.451726 4.489805 4.497199 2.318145 3.865732 40 H 6.925027 2.571052 2.606559 5.835774 5.191512 41 H 8.343611 5.192482 2.594902 4.753175 5.460643 42 H 5.848581 3.374646 6.074851 4.870516 2.131697 43 H 2.448293 6.801320 11.091039 6.176862 6.673031 44 H 8.005518 6.333137 7.070942 4.614868 3.127565 45 H 4.438825 8.683294 12.657642 7.046665 7.962868 46 H 4.892590 7.414986 10.127137 3.951842 5.979533 47 H 6.782687 10.838699 14.515736 8.504364 9.630487 48 H 7.110080 9.875999 12.391711 6.205770 8.090163 6 7 8 9 10 6 N 0.000000 7 N 5.072785 0.000000 8 N 6.940202 2.254099 0.000000 9 N 7.604353 10.639852 12.636701 0.000000 10 C 3.217734 2.972540 4.483155 10.352299 0.000000 11 C 2.491190 4.450861 5.924998 10.035685 1.560337 12 C 3.555363 2.423311 3.604869 10.380154 1.545644 13 C 4.660355 3.414765 4.374864 11.797659 1.533371 14 C 3.017792 5.374521 7.003107 10.081442 2.547823 15 C 1.296632 4.883448 6.480949 8.863268 2.551358 16 C 5.511297 4.288407 4.629077 12.897873 2.575568 17 C 5.487198 3.711991 4.708118 12.192221 2.545282 18 C 1.375665 5.969204 7.734278 6.862216 4.425931 19 C 6.841571 5.211318 5.172851 14.195848 3.864705 20 C 6.822387 4.735162 5.242026 13.547023 3.840311 21 C 6.031489 2.196793 1.321494 12.226794 3.589343 22 C 2.312736 6.456869 7.925803 7.773998 4.803509 23 C 7.385289 5.374213 5.438731 14.469246 4.330207 24 C 2.450212 6.675013 8.575187 5.392867 5.530116 25 C 6.382031 1.323146 1.351902 11.680753 4.115546 26 C 3.739035 7.857640 9.650153 4.830780 6.820956 27 C 2.823188 6.465180 8.545156 4.833850 5.580625 28 C 4.872162 8.708562 10.569397 3.508802 7.915589 29 C 4.207665 7.471135 9.567373 3.511695 6.871260 30 C 5.065346 8.540651 10.536374 2.591367 7.943098 31 C 6.460389 9.668714 11.670217 1.162168 9.259454 32 H 3.327432 4.964962 6.078416 10.930334 2.143536 33 H 2.933235 2.723849 4.167106 9.396786 2.156989 34 H 4.027888 3.299636 3.917584 11.056597 2.192821 35 H 2.780320 5.274876 7.146455 9.288874 2.819911 36 H 4.054360 5.497425 6.953286 11.040918 2.762341 37 H 3.255344 6.380586 7.964591 10.132144 3.498196 38 H 3.765668 1.930763 4.058496 9.666360 1.931964 39 H 5.256049 3.571030 4.960652 11.487499 2.702495 40 H 7.574477 6.041681 5.717792 15.035861 4.728090 41 H 7.565549 5.319019 5.839009 13.959551 4.710706 42 H 6.380442 3.225883 2.149958 12.836735 3.995463 43 H 3.356148 7.313544 8.666730 7.746665 5.822786 44 H 7.088912 2.102278 2.147719 11.841807 4.951012 45 H 4.102514 8.277196 9.913695 5.632716 7.117894 46 H 2.438702 5.715687 7.875863 5.656006 4.791433 47 H 5.840027 9.661629 11.448195 3.487801 8.898004 48 H 4.837741 7.602630 9.758258 3.493153 7.195277 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529497 3.898468 3.074134 0.000000 15 C 1.504035 2.895960 3.866445 2.483987 0.000000 16 C 3.161109 3.095451 1.394543 3.839253 4.483233 17 C 3.559974 3.641989 1.396117 3.617962 4.908805 18 C 3.670325 4.422039 5.896725 4.272908 2.218035 19 C 4.437993 4.399613 2.449868 4.856646 5.819666 20 C 4.734103 4.806554 2.440365 4.676216 6.160449 21 C 4.890742 2.532265 3.596661 6.104879 5.421442 22 C 3.911260 4.560582 6.181610 4.754335 2.436683 23 C 5.066586 5.087673 2.796963 5.185886 6.520402 24 C 4.932974 5.536290 7.029427 5.321539 3.579920 25 C 5.633359 3.472238 4.210602 6.555711 6.139629 26 C 6.163797 6.680057 8.326390 6.593969 4.726975 27 C 5.207236 5.773456 7.034713 5.363769 4.112838 28 C 7.352837 7.802204 9.426202 7.666531 5.972774 29 C 6.568496 7.038849 8.302586 6.633434 5.497892 30 C 7.532608 7.964459 9.421629 7.689368 6.300909 31 C 8.906688 9.284943 10.719483 8.994734 7.711609 32 H 1.094934 2.821455 2.624947 2.153531 2.108753 33 H 2.799006 1.093227 3.462237 4.138169 2.571652 34 H 2.758717 1.090160 2.832784 4.230011 3.102874 35 H 2.161141 4.167662 3.546129 1.090867 2.735196 36 H 2.170873 4.236715 2.702658 1.093063 3.439531 37 H 2.163939 4.698976 4.014406 1.093096 2.718689 38 H 3.217229 2.403591 2.737857 3.769073 3.739955 39 H 3.742955 3.874242 2.127765 3.615128 4.931726 40 H 5.151444 5.082650 3.426008 5.639114 6.461140 41 H 5.616618 5.716583 3.426120 5.377879 7.018630 42 H 5.077138 2.872911 3.899650 6.379143 5.602049 43 H 4.946338 5.438192 7.182980 5.796186 3.496994 44 H 6.482404 4.455074 5.010494 7.271748 6.979125 45 H 6.352352 6.865266 8.598269 6.900674 4.858528 46 H 4.548556 5.164734 6.182661 4.602087 3.699438 47 H 8.294705 8.709939 10.413191 8.642029 6.871815 48 H 7.030915 7.466370 8.549201 6.963465 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629997 6.807182 0.000000 19 C 1.384363 2.782145 7.988785 0.000000 20 C 2.756790 1.390762 8.141358 2.423641 0.000000 21 C 3.714445 4.289742 6.801724 4.473768 4.969040 22 C 6.646058 7.284094 1.372708 7.997417 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901082 7.784279 1.469617 9.252398 9.152961 25 C 4.857989 4.332350 7.233954 5.526203 5.056881 26 C 9.115661 9.143701 2.510216 10.480810 10.508670 27 C 8.093060 7.557332 2.478433 9.395451 8.929857 28 C 10.307741 10.134310 3.778591 11.665627 11.512534 29 C 9.412018 8.723535 3.757900 10.697276 10.085680 30 C 10.446909 9.952365 4.270877 11.770308 11.326916 31 C 11.791053 11.168581 5.700055 13.099976 12.533401 32 H 2.737657 3.837113 4.307424 3.962268 4.801892 33 H 4.133946 4.488785 3.596629 5.466075 5.744832 34 H 2.891812 4.132055 4.747540 4.171612 5.127120 35 H 4.570481 3.837362 4.077919 5.591403 4.993607 36 H 3.384776 2.985135 5.339001 4.164546 3.833089 37 H 4.554598 4.616777 4.296735 5.514034 5.563911 38 H 4.020759 2.915578 4.908674 5.078331 4.234401 39 H 3.349589 1.084259 6.596233 3.866306 2.150506 40 H 2.152655 3.865446 8.640534 1.083350 3.409542 41 H 3.840761 2.165719 8.911894 3.398744 1.084071 42 H 3.636463 4.776072 7.073081 4.322438 5.333940 43 H 7.563841 8.323455 2.218187 8.904276 9.574161 44 H 5.746598 4.884027 7.942147 6.309450 5.514162 45 H 9.242901 9.538831 2.743591 10.610022 10.877457 46 H 7.324388 6.592445 2.662020 8.582372 7.954146 47 H 11.242277 11.166726 4.655877 12.608746 12.543523 48 H 9.749144 8.803117 4.626057 10.979843 10.132394 21 22 23 24 25 21 C 0.000000 22 C 6.856609 0.000000 23 C 5.027927 8.836932 0.000000 24 C 7.787371 2.539048 9.789186 0.000000 25 C 2.085868 7.650960 5.590530 7.917855 0.000000 26 C 8.848063 3.031419 11.092072 1.401956 9.051500 27 C 7.923592 3.772246 9.741360 1.401714 7.696972 28 C 9.877286 4.413749 12.193212 2.423510 9.865987 29 C 9.055610 4.954799 10.973654 2.423491 8.635081 30 C 9.976486 5.219106 12.145577 2.801503 9.681214 31 C 11.199252 6.624802 13.414720 4.230702 10.752597 32 H 4.928908 4.214641 4.827459 5.685283 6.023754 33 H 3.209965 3.808731 6.128322 4.610649 3.867730 34 H 2.647307 4.569328 5.117011 6.005592 4.132810 35 H 6.379171 4.855168 5.742112 4.875789 6.502392 36 H 6.126892 5.779573 4.328580 6.383522 6.555510 37 H 6.988800 4.638183 5.938280 5.353312 7.576504 38 H 3.680184 5.649364 5.132902 5.589714 3.148862 39 H 4.686698 7.264713 3.374555 7.403916 4.290614 40 H 4.977149 8.498057 2.161357 9.968081 6.266664 41 H 5.762192 9.422134 2.143135 9.827707 5.533410 42 H 1.081279 6.921029 5.115370 8.175711 3.145668 43 H 7.592576 1.080552 9.807615 2.948251 8.455356 44 H 3.131122 8.473473 6.180167 8.484986 1.081269 45 H 9.019501 2.736430 11.338944 2.163181 9.450044 46 H 7.300056 4.031004 8.831037 2.144392 6.966487 47 H 10.741907 5.077025 13.186272 3.407542 10.790438 48 H 9.367768 5.896310 11.124338 3.407547 8.717553 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807105 6.131720 8.072743 7.510002 8.386003 33 H 5.703796 4.896831 6.796879 6.133162 6.987112 34 H 7.040947 6.451375 8.255414 7.757288 8.577417 35 H 6.207857 4.664895 7.145788 5.849090 6.997475 36 H 7.674465 6.347003 8.729955 7.584152 8.696139 37 H 6.505788 5.547768 7.602125 6.796683 7.734587 38 H 6.919722 5.225751 7.767011 6.298206 7.501570 39 H 8.792646 6.997613 9.675242 8.071277 9.359618 40 H 11.137679 10.219849 12.371575 11.549119 12.566157 41 H 11.208176 9.474967 12.139395 10.552945 11.846589 42 H 9.168318 8.474599 10.278981 9.663494 10.509724 43 H 2.925931 4.318184 4.261151 5.319275 5.301287 44 H 9.617352 8.113448 10.319524 8.928714 10.008008 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149926 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302495 3.269916 0.000000 34 H 9.937603 2.607887 1.781051 0.000000 35 H 8.238945 3.058901 4.231623 4.727257 0.000000 36 H 9.973952 2.502297 4.707784 4.531772 1.776983 37 H 9.043440 2.480499 4.849412 4.872995 1.774874 38 H 8.666304 4.031617 2.576001 3.457049 3.462732 39 H 10.507105 4.290947 4.522608 4.588528 3.514752 40 H 13.922601 4.492896 6.144047 4.650464 6.467542 41 H 12.990138 5.778977 6.599614 6.129383 5.550873 42 H 11.779417 4.885491 3.598452 2.547988 6.810842 43 H 6.636512 5.149125 4.649643 5.350342 5.912320 44 H 10.981459 6.956384 4.760066 5.184858 7.099875 45 H 4.581505 6.841121 5.911960 7.062805 6.674332 46 H 4.600254 5.557910 4.405705 5.942686 3.805785 47 H 2.671529 8.953388 7.688198 9.097344 8.165967 48 H 2.673887 8.037977 6.623044 8.282059 6.066574 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969673 4.804740 0.000000 39 H 3.118179 4.670093 2.432358 0.000000 40 H 4.977642 6.169023 6.054527 4.949560 0.000000 41 H 4.493127 6.262735 4.787558 2.503785 4.296845 42 H 6.390154 7.160937 4.508422 5.347940 4.604154 43 H 6.817049 5.601257 6.642729 8.325669 9.336500 44 H 7.238827 8.323604 3.674285 4.678562 7.084071 45 H 7.987608 6.718184 7.449218 9.299776 11.177804 46 H 5.511985 4.933240 4.312655 5.976716 9.459297 47 H 9.717391 8.516778 8.798551 10.733989 13.276852 48 H 7.828209 7.209819 6.383651 8.044736 11.889719 41 42 43 44 45 41 H 0.000000 42 H 6.216120 0.000000 43 H 10.467256 7.585157 0.000000 44 H 5.802071 4.162224 9.279740 0.000000 45 H 11.648125 9.216735 2.267005 10.098604 0.000000 46 H 8.453417 7.915334 4.784091 7.358520 4.293677 47 H 13.191755 11.096581 4.714173 11.250823 2.456485 48 H 10.495479 10.065934 6.340641 8.890901 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757725 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1738404793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1327 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3307 2883. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000243 -0.000001046 -0.000000646 2 9 0.000000081 -0.000000892 -0.000000280 3 9 0.000000007 0.000000122 -0.000000285 4 8 -0.000000043 0.000000435 0.000000245 5 7 0.000000164 -0.000000150 0.000000922 6 7 -0.000000002 -0.000000234 -0.000000399 7 7 -0.000000599 -0.000000293 0.000000839 8 7 -0.000000649 -0.000000802 0.000001254 9 7 -0.000000139 0.000001137 0.000000304 10 6 -0.000000066 -0.000000030 -0.000000032 11 6 0.000000105 -0.000000201 -0.000000599 12 6 -0.000000163 -0.000000539 0.000000377 13 6 0.000000037 0.000000030 -0.000000011 14 6 0.000000103 0.000000407 -0.000000856 15 6 0.000000011 -0.000000153 -0.000000514 16 6 0.000000126 -0.000000359 -0.000000346 17 6 -0.000000009 0.000000429 -0.000000001 18 6 0.000000205 -0.000000269 -0.000000285 19 6 -0.000000000 -0.000000396 -0.000000325 20 6 0.000000038 0.000000527 -0.000000112 21 6 -0.000000105 -0.000000602 0.000001147 22 6 0.000000045 -0.000000680 -0.000000518 23 6 0.000000033 0.000000078 -0.000000104 24 6 0.000000025 -0.000000018 -0.000000252 25 6 0.000000386 0.000000340 0.000001886 26 6 0.000000019 -0.000000177 -0.000000282 27 6 0.000000008 0.000000520 -0.000000046 28 6 0.000000025 0.000000065 -0.000000141 29 6 -0.000000112 0.000000847 0.000000007 30 6 -0.000000094 0.000000583 0.000000102 31 6 0.000000112 0.000000941 0.000000075 32 1 0.000000173 -0.000000542 -0.000000719 33 1 -0.000000059 -0.000000410 0.000000371 34 1 0.000000050 -0.000000816 0.000000257 35 1 0.000000071 0.000000635 -0.000000780 36 1 0.000000115 0.000000393 -0.000000959 37 1 0.000000212 0.000000201 -0.000001297 38 1 -0.000000118 0.000000447 0.000000490 39 1 -0.000000063 0.000000789 0.000000074 40 1 0.000000107 -0.000000712 -0.000000384 41 1 -0.000000035 0.000000880 -0.000000008 42 1 -0.000000066 -0.000001073 0.000000980 43 1 0.000000112 -0.000001030 -0.000000519 44 1 -0.000000323 0.000000260 0.000001800 45 1 0.000000103 -0.000000560 -0.000000400 46 1 -0.000000032 0.000000740 -0.000000058 47 1 0.000000038 -0.000000073 -0.000000162 48 1 -0.000000075 0.000001248 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001886 RMS 0.000000520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000053 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= 1.05D-11 DEPred=-9.58D-12 R=-1.09D+00 Trust test=-1.09D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-7.01399584D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 -0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 -0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 -0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 -0.00000 0.00000 -0.00000 -0.00000 1.94475 A22 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A23 1.87843 0.00000 0.00000 0.00000 0.00000 1.87843 A24 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A25 1.94473 0.00000 0.00000 0.00000 0.00000 1.94473 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.14907 0.00000 0.00000 0.00000 0.00000 2.14907 A28 2.10449 -0.00000 0.00000 0.00000 0.00000 2.10449 A29 2.02960 -0.00000 0.00000 -0.00000 -0.00000 2.02960 A30 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A31 1.93100 0.00000 0.00000 0.00000 0.00000 1.93100 A32 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A33 1.90085 -0.00000 0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 -0.00000 0.00000 -0.00000 -0.00000 1.89749 A35 1.89267 -0.00000 0.00000 -0.00000 -0.00000 1.89267 A36 1.98248 -0.00000 0.00000 -0.00000 -0.00000 1.98248 A37 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A38 2.18967 0.00000 0.00000 -0.00000 -0.00000 2.18967 A39 2.08238 0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A41 2.15845 0.00000 0.00000 0.00000 0.00000 2.15845 A42 2.13361 0.00000 0.00000 -0.00000 -0.00000 2.13361 A43 2.05250 0.00000 0.00000 0.00000 0.00000 2.05251 A44 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A45 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A47 2.20868 0.00000 0.00000 -0.00000 -0.00000 2.20868 A48 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 A49 2.11144 -0.00000 0.00000 -0.00000 -0.00000 2.11144 A50 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A51 2.06803 -0.00000 0.00000 0.00000 0.00000 2.06803 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A57 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A58 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A59 2.25213 0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 A61 2.08619 -0.00000 0.00000 -0.00000 -0.00000 2.08619 A62 2.12735 -0.00000 0.00000 -0.00000 -0.00000 2.12735 A63 2.12710 -0.00000 0.00000 -0.00000 -0.00000 2.12710 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A66 2.00426 0.00000 0.00000 0.00000 0.00000 2.00426 A67 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A68 2.15643 -0.00000 0.00000 -0.00000 -0.00000 2.15643 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.09996 0.00000 0.00000 -0.00000 -0.00000 2.09996 A71 2.07382 -0.00000 0.00000 0.00000 0.00000 2.07382 A72 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A74 2.10384 -0.00000 0.00000 -0.00000 -0.00000 2.10384 A75 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A76 2.10118 -0.00000 0.00000 -0.00000 -0.00000 2.10118 A77 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A80 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A81 2.09058 -0.00000 0.00000 0.00000 0.00000 2.09058 A82 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A83 2.09787 0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D2 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D3 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D4 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D5 -2.79237 -0.00000 0.00000 -0.00001 -0.00001 -2.79238 D6 -0.71241 0.00000 0.00000 -0.00000 -0.00000 -0.71241 D7 1.41115 -0.00000 0.00000 -0.00000 -0.00000 1.41114 D8 3.10118 0.00000 0.00000 0.00000 0.00000 3.10118 D9 0.00207 0.00000 0.00000 0.00001 0.00001 0.00208 D10 -0.99656 0.00000 0.00000 -0.00000 -0.00000 -0.99656 D11 1.08635 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0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.166054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740240 -1.726715 2.571939 2 9 0 -3.562988 -1.071726 1.753730 3 9 0 -7.004184 -1.083832 -1.411511 4 8 0 -0.860875 0.258435 -1.269401 5 7 0 -2.103451 2.031833 0.710588 6 7 0 1.541897 -1.033031 0.241346 7 7 0 -1.798969 2.729501 -0.403081 8 7 0 -3.482902 3.731113 0.711417 9 7 0 8.620911 0.986205 -1.665599 10 6 0 -1.547673 -0.221126 -0.144934 11 6 0 -0.889167 -1.576762 0.259136 12 6 0 -1.407280 0.798721 1.007983 13 6 0 -3.027265 -0.455956 -0.471873 14 6 0 -0.801481 -2.524467 -0.938163 15 6 0 0.471842 -1.400759 0.874602 16 6 0 -3.961824 -0.867180 0.477992 17 6 0 -3.505982 -0.269879 -1.770083 18 6 0 2.641014 -0.979577 1.066899 19 6 0 -5.299324 -1.084668 0.194700 20 6 0 -4.839756 -0.476110 -2.105841 21 6 0 -3.110426 2.639872 1.357018 22 6 0 2.392180 -1.322866 2.372487 23 6 0 -5.716752 -0.880300 -1.111867 24 6 0 3.933577 -0.568409 0.501217 25 6 0 -2.655863 3.736682 -0.357982 26 6 0 5.117456 -0.612720 1.250850 27 6 0 3.990427 -0.117237 -0.824684 28 6 0 6.322809 -0.213595 0.698910 29 6 0 5.191545 0.283503 -1.386923 30 6 0 6.367424 0.238929 -0.627062 31 6 0 7.609985 0.651004 -1.200515 32 1 0 -1.538709 -2.019642 1.021260 33 1 0 -0.345898 1.022475 1.144172 34 1 0 -1.815376 0.405588 1.939301 35 1 0 -0.137766 -2.106985 -1.696571 36 1 0 -1.789397 -2.680578 -1.379114 37 1 0 -0.406959 -3.493549 -0.621791 38 1 0 -1.036871 1.216806 -1.329804 39 1 0 -2.794834 0.038108 -2.528391 40 1 0 -5.988628 -1.401954 0.967900 41 1 0 -5.200506 -0.328864 -3.117468 42 1 0 -3.527699 2.261427 2.279962 43 1 0 3.074639 -1.355128 3.209627 44 1 0 -2.674827 4.499369 -1.124202 45 1 0 5.104028 -0.969973 2.275518 46 1 0 3.073663 -0.085949 -1.403040 47 1 0 7.234560 -0.252415 1.285437 48 1 0 5.227031 0.633194 -2.413316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429024 0.000000 3 F 8.732542 4.675546 0.000000 4 O 4.610888 4.267325 6.289843 0.000000 5 N 5.067335 3.584755 6.182868 2.934159 0.000000 6 N 2.560373 5.324345 8.704597 3.118261 4.785617 7 N 5.929266 4.713059 6.530904 2.781492 1.348967 8 N 7.147332 4.915292 6.331662 4.781020 2.188708 9 N 9.349954 12.820854 15.763667 9.517925 11.034108 10 C 3.857816 2.896539 5.667626 1.402176 2.473181 11 C 2.833110 3.104544 6.358261 2.388551 3.834090 12 C 3.665464 2.949879 6.381480 2.403528 1.446949 13 C 5.007366 2.370545 4.134372 2.416536 2.905295 14 C 3.915882 4.121003 6.385375 2.803175 5.017307 15 C 1.749067 4.142582 7.824176 3.020896 4.294382 16 C 5.218508 1.352190 3.587912 3.733132 3.451366 17 C 6.245472 3.614341 3.609503 2.743426 3.663154 18 C 2.536987 6.242586 9.959078 4.387961 5.630763 19 C 6.522257 2.333582 2.342320 4.862854 4.493587 20 C 7.387963 4.108671 2.352906 4.131668 4.659336 21 C 5.947331 3.760073 6.057398 4.198785 1.342230 22 C 1.712244 5.992492 10.132494 5.132858 5.850351 23 C 7.481951 3.589845 1.337420 4.990098 4.985761 24 C 3.978311 7.617126 11.115701 5.177406 6.576534 25 C 7.068710 5.329445 6.576866 4.018814 2.086508 26 C 4.705983 8.707105 12.419511 6.546069 7.708893 27 C 4.969022 8.038243 11.052608 4.886106 6.641604 28 C 6.079707 9.978878 13.521092 7.463402 8.720317 29 C 6.287104 9.399053 12.272164 6.053613 7.789299 30 C 6.764803 10.295585 13.459754 7.256810 8.761252 31 C 8.190138 11.684635 14.718292 8.480232 9.995491 32 H 2.772007 2.352182 6.055207 3.300943 4.102425 33 H 3.282722 3.886760 7.436452 2.583465 2.072628 34 H 3.387937 2.295875 6.353743 3.350894 2.058493 35 H 4.374434 4.970762 6.948078 2.510094 5.175726 36 H 4.787456 3.943189 5.453866 3.084151 5.164523 37 H 3.825922 4.633449 7.067798 3.834426 5.931540 38 H 5.200581 4.596393 6.395970 0.976267 2.442348 39 H 6.451721 4.489805 4.497199 2.318145 3.865739 40 H 6.925033 2.571051 2.606560 5.835773 5.191502 41 H 8.343608 5.192482 2.594902 4.753174 5.460646 42 H 5.848575 3.374622 6.074839 4.870514 2.131697 43 H 2.448293 6.801326 11.091041 6.176856 6.673028 44 H 8.005514 6.333121 7.070927 4.614870 3.127565 45 H 4.438825 8.683305 12.657644 7.046666 7.962888 46 H 4.892590 7.414991 10.127134 3.951841 5.979542 47 H 6.782687 10.838710 14.515737 8.504366 9.630508 48 H 7.110079 9.876004 12.391708 6.205771 8.090175 6 7 8 9 10 6 N 0.000000 7 N 5.072802 0.000000 8 N 6.940219 2.254099 0.000000 9 N 7.604354 10.639874 12.636733 0.000000 10 C 3.217739 2.972539 4.483150 10.352303 0.000000 11 C 2.491190 4.450862 5.924994 10.035685 1.560337 12 C 3.555375 2.423311 3.604869 10.380164 1.545644 13 C 4.660358 3.414759 4.374852 11.797661 1.533370 14 C 3.017787 5.374521 7.003100 10.081441 2.547822 15 C 1.296632 4.883452 6.480952 8.863269 2.551359 16 C 5.511302 4.288397 4.629055 12.897877 2.575567 17 C 5.487196 3.711990 4.708111 12.192218 2.545281 18 C 1.375665 5.969217 7.734295 6.862216 4.425934 19 C 6.841575 5.211307 5.172826 14.195851 3.864704 20 C 6.822385 4.735158 5.242015 13.547019 3.840310 21 C 6.031504 2.196794 1.321494 12.226818 3.589340 22 C 2.312736 6.456871 7.925809 7.773997 4.803508 23 C 7.385289 5.374204 5.438712 14.469245 4.330207 24 C 2.450213 6.675032 8.575211 5.392867 5.530120 25 C 6.382048 1.323146 1.351902 11.680780 4.115545 26 C 3.739035 7.857662 9.650182 4.830780 6.820960 27 C 2.823190 6.465196 8.545177 4.833850 5.580628 28 C 4.872162 8.708586 10.569429 3.508803 7.915593 29 C 4.207666 7.471153 9.567397 3.511695 6.871263 30 C 5.065346 8.540673 10.536404 2.591367 7.943102 31 C 6.460390 9.668736 11.670249 1.162168 9.259459 32 H 3.327431 4.964961 6.078410 10.930334 2.143536 33 H 2.933252 2.723847 4.167108 9.396797 2.156988 34 H 4.027897 3.299636 3.917584 11.056604 2.192822 35 H 2.780318 5.274875 7.146448 9.288876 2.819908 36 H 4.054358 5.497425 6.953277 11.040918 2.762343 37 H 3.255333 6.380586 7.964585 10.132135 3.498196 38 H 3.765677 1.930765 4.058496 9.666369 1.931964 39 H 5.256045 3.571034 4.960653 11.487494 2.702495 40 H 7.574482 6.041668 5.717763 15.035865 4.728089 41 H 7.565545 5.319018 5.839001 13.959545 4.710706 42 H 6.380455 3.225883 2.149958 12.836759 3.995458 43 H 3.356148 7.313542 8.666732 7.746664 5.822783 44 H 7.088930 2.102278 2.147719 11.841838 4.951011 45 H 4.102513 8.277219 9.913727 5.632717 7.117899 46 H 2.438704 5.715699 7.875876 5.656007 4.791435 47 H 5.840026 9.661654 11.448231 3.487802 8.898009 48 H 4.837743 7.602646 9.758278 3.493153 7.195279 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074130 0.000000 15 C 1.504035 2.895964 3.866445 2.483987 0.000000 16 C 3.161112 3.095450 1.394543 3.839253 4.483236 17 C 3.559971 3.641992 1.396117 3.617953 4.908802 18 C 3.670325 4.422048 5.896727 4.272907 2.218035 19 C 4.437995 4.399612 2.449868 4.856645 5.819669 20 C 4.734100 4.806556 2.440365 4.676206 6.160446 21 C 4.890740 2.532265 3.596652 6.104873 5.421445 22 C 3.911260 4.560581 6.181610 4.754337 2.436683 23 C 5.066586 5.087674 2.796963 5.185880 6.520402 24 C 4.932974 5.536300 7.029429 5.321536 3.579921 25 C 5.633359 3.472238 4.210596 6.555709 6.139634 26 C 6.163796 6.680070 8.326393 6.593964 4.726975 27 C 5.207236 5.773464 7.034714 5.363768 4.112838 28 C 7.352837 7.802217 9.426205 7.666527 5.972774 29 C 6.568497 7.038858 8.302587 6.633433 5.497893 30 C 7.532609 7.964470 9.421631 7.689365 6.300910 31 C 8.906689 9.284954 10.719485 8.994732 7.711610 32 H 1.094934 2.821457 2.624949 2.153531 2.108753 33 H 2.799010 1.093227 3.462237 4.138172 2.571659 34 H 2.758718 1.090160 2.832789 4.230012 3.102876 35 H 2.161141 4.167662 3.546122 1.090867 2.735198 36 H 2.170873 4.236717 2.702655 1.093063 3.439531 37 H 2.163939 4.698978 4.014405 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769074 3.739956 39 H 3.742950 3.874245 2.127765 3.615117 4.931721 40 H 5.151447 5.082649 3.426008 5.639114 6.461144 41 H 5.616613 5.716586 3.426120 5.377868 7.018626 42 H 5.077133 2.872910 3.899641 6.379136 5.602051 43 H 4.946339 5.438189 7.182978 5.796190 3.496994 44 H 6.482405 4.455074 5.010488 7.271747 6.979130 45 H 6.352352 6.865279 8.598272 6.900669 4.858527 46 H 4.548557 5.164739 6.182661 4.602089 3.699439 47 H 8.294705 8.709953 10.413195 8.642024 6.871815 48 H 7.030916 7.466377 8.549201 6.963466 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630002 6.807180 0.000000 19 C 1.384363 2.782145 7.988789 0.000000 20 C 2.756790 1.390762 8.141356 2.423641 0.000000 21 C 3.714428 4.289740 6.801738 4.473752 4.969036 22 C 6.646062 7.284091 1.372708 7.997421 8.548294 23 C 2.368036 2.386078 8.637658 1.386769 1.385813 24 C 7.901086 7.784276 1.469617 9.252402 9.152958 25 C 4.857976 4.332350 7.233968 5.526188 5.056878 26 C 9.115667 9.143700 2.510216 10.480815 10.508668 27 C 8.093063 7.557329 2.478433 9.395453 8.929853 28 C 10.307747 10.134308 3.778591 11.665632 11.512532 29 C 9.412021 8.723532 3.757901 10.697278 10.085676 30 C 10.446913 9.952363 4.270877 11.770311 11.326913 31 C 11.791058 11.168579 5.700055 13.099979 12.533398 32 H 2.737662 3.837112 4.307425 3.962273 4.801892 33 H 4.133946 4.488784 3.596641 5.466075 5.744832 34 H 2.891817 4.132061 4.747544 4.171617 5.127128 35 H 4.570477 3.837348 4.077920 5.591397 4.993592 36 H 3.384774 2.985128 5.339000 4.164542 3.833080 37 H 4.554603 4.616770 4.296728 5.514037 5.563904 38 H 4.020756 2.915576 4.908679 5.078327 4.234399 39 H 3.349589 1.084259 6.596229 3.866306 2.150506 40 H 2.152655 3.865446 8.640540 1.083350 3.409542 41 H 3.840761 2.165719 8.911890 3.398744 1.084071 42 H 3.636446 4.776069 7.073094 4.322420 5.333935 43 H 7.563844 8.323451 2.218187 8.904279 9.574158 44 H 5.746584 4.884025 7.942162 6.309434 5.514156 45 H 9.242908 9.538830 2.743590 10.610028 10.877456 46 H 7.324389 6.592441 2.662020 8.582373 7.954141 47 H 11.242283 11.166725 4.655877 12.608752 12.543521 48 H 9.749146 8.803113 4.626057 10.979843 10.132389 21 22 23 24 25 21 C 0.000000 22 C 6.856613 0.000000 23 C 5.027916 8.836932 0.000000 24 C 7.787390 2.539047 9.789187 0.000000 25 C 2.085868 7.650962 5.590519 7.917876 0.000000 26 C 8.848088 3.031419 11.092073 1.401956 9.051526 27 C 7.923609 3.772246 9.741358 1.401714 7.696991 28 C 9.877312 4.413749 12.193213 2.423510 9.866015 29 C 9.055628 4.954799 10.973652 2.423491 8.635101 30 C 9.976510 5.219106 12.145577 2.801503 9.681239 31 C 11.199276 6.624802 13.414719 4.230702 10.752623 32 H 4.928904 4.214641 4.827460 5.685283 6.023753 33 H 3.209967 3.808734 6.128323 4.610663 3.867728 34 H 2.647307 4.569325 5.117018 6.005599 4.132810 35 H 6.379166 4.855173 5.742100 4.875790 6.502389 36 H 6.126885 5.779575 4.328573 6.383520 6.555509 37 H 6.988796 4.638184 5.938278 5.353302 7.576503 38 H 3.680185 5.649362 5.132898 5.589722 3.148864 39 H 4.686702 7.264707 3.374555 7.403911 4.290622 40 H 4.977129 8.498062 2.161357 9.968086 6.266646 41 H 5.762191 9.422130 2.143135 9.827702 5.533410 42 H 1.081279 6.921032 5.115359 8.175729 3.145668 43 H 7.592576 1.080552 9.807615 2.948251 8.455354 44 H 3.131122 8.473477 6.180154 8.485008 1.081269 45 H 9.019527 2.736431 11.338946 2.163181 9.450070 46 H 7.300066 4.031003 8.831035 2.144392 6.966499 47 H 10.741936 5.077026 13.186273 3.407542 10.790468 48 H 9.367783 5.896309 11.124335 3.407547 8.717572 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807104 6.131721 8.072743 7.510003 8.386003 33 H 5.703812 4.896841 6.796895 6.133172 6.987125 34 H 7.040956 6.451380 8.255422 7.757294 8.577424 35 H 6.207856 4.664897 7.145788 5.849092 6.997476 36 H 7.674461 6.347005 8.729952 7.584153 8.696139 37 H 6.505776 5.547761 7.602113 6.796675 7.734578 38 H 6.919731 5.225757 7.767021 6.298213 7.501579 39 H 8.792642 6.997607 9.675238 8.071271 9.359613 40 H 11.137685 10.219852 12.371581 11.549122 12.566162 41 H 11.208171 9.474961 12.139390 10.552938 11.846583 42 H 9.168342 8.474614 10.279006 9.663511 10.509746 43 H 2.925932 4.318183 4.261151 5.319274 5.301286 44 H 9.617379 8.113468 10.319555 8.928738 10.008037 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302507 3.269920 0.000000 34 H 9.937610 2.607888 1.781051 0.000000 35 H 8.238946 3.058901 4.231626 4.727257 0.000000 36 H 9.973952 2.502295 4.707787 4.531774 1.776983 37 H 9.043431 2.480500 4.849415 4.872997 1.774873 38 H 8.666312 4.031618 2.575998 3.457050 3.462729 39 H 10.507100 4.290944 4.522608 4.588534 3.514734 40 H 13.922605 4.492901 6.144048 4.650469 6.467538 41 H 12.990132 5.778975 6.599614 6.129391 5.550855 42 H 11.779440 4.885484 3.598455 2.547988 6.810835 43 H 6.636512 5.149126 4.649642 5.350335 5.912327 44 H 10.981489 6.956383 4.760065 5.184858 7.099873 45 H 4.581505 6.841120 5.911978 7.062815 6.674331 46 H 4.600254 5.557911 4.405711 5.942689 3.805789 47 H 2.671529 8.953387 7.688215 9.097354 8.165966 48 H 2.673887 8.037978 6.623051 8.282063 6.066577 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969676 4.804739 0.000000 39 H 3.118171 4.670082 2.432359 0.000000 40 H 4.977639 6.169029 6.054522 4.949560 0.000000 41 H 4.493116 6.262725 4.787556 2.503785 4.296846 42 H 6.390144 7.160931 4.508422 5.347943 4.604132 43 H 6.817052 5.601261 6.642725 8.325662 9.336505 44 H 7.238826 8.323604 3.674288 4.678568 7.084050 45 H 7.987603 6.718171 7.449227 9.299773 11.177812 46 H 5.511989 4.933236 4.312658 5.976710 9.459299 47 H 9.717387 8.516765 8.798561 10.733985 13.276859 48 H 7.828213 7.209814 6.383657 8.044731 11.889720 41 42 43 44 45 41 H 0.000000 42 H 6.216119 0.000000 43 H 10.467252 7.585157 0.000000 44 H 5.802068 4.162224 9.279739 0.000000 45 H 11.648121 9.216761 2.267008 10.098632 0.000000 46 H 8.453410 7.915343 4.784089 7.358534 4.293677 47 H 13.191751 11.096608 4.714174 11.250856 2.456485 48 H 10.495471 10.065948 6.340639 8.890922 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757729 0.0628114 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1738271180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3648 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1448 729. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000096 -0.000000755 -0.000000560 2 9 0.000000121 -0.000000904 -0.000000197 3 9 0.000000069 0.000000137 -0.000000245 4 8 0.000000041 0.000000429 0.000000141 5 7 -0.000000242 -0.000000573 0.000000816 6 7 0.000000135 0.000000232 -0.000000403 7 7 0.000000264 0.000000495 0.000001535 8 7 0.000000324 -0.000000033 0.000002010 9 7 -0.000000102 0.000001123 0.000000276 10 6 -0.000000002 -0.000000032 -0.000000007 11 6 0.000000029 -0.000000147 -0.000000576 12 6 0.000000024 -0.000000534 0.000000359 13 6 0.000000004 -0.000000032 -0.000000102 14 6 0.000000098 0.000000285 -0.000000959 15 6 0.000000104 -0.000000497 -0.000000481 16 6 -0.000000020 -0.000000404 -0.000000397 17 6 -0.000000031 0.000000471 0.000000007 18 6 0.000000064 -0.000000229 -0.000000364 19 6 0.000000056 -0.000000390 -0.000000283 20 6 -0.000000013 0.000000525 -0.000000036 21 6 -0.000000342 -0.000000889 0.000000893 22 6 0.000000110 -0.000000905 -0.000000563 23 6 0.000000014 0.000000071 -0.000000204 24 6 0.000000014 0.000000081 -0.000000237 25 6 -0.000000914 -0.000000554 0.000000856 26 6 -0.000000041 -0.000000196 -0.000000296 27 6 -0.000000051 0.000000517 -0.000000017 28 6 -0.000000014 0.000000041 0.000000087 29 6 -0.000000246 0.000000811 -0.000000022 30 6 -0.000000104 0.000000588 0.000000042 31 6 0.000000208 0.000000998 0.000000044 32 1 0.000000120 -0.000000460 -0.000000695 33 1 -0.000000047 -0.000000505 0.000000430 34 1 0.000000009 -0.000000847 0.000000223 35 1 0.000000100 0.000000637 -0.000000771 36 1 0.000000167 0.000000415 -0.000000934 37 1 0.000000197 0.000000200 -0.000001279 38 1 -0.000000118 0.000000400 0.000000535 39 1 -0.000000051 0.000000808 0.000000111 40 1 0.000000096 -0.000000726 -0.000000399 41 1 -0.000000043 0.000000886 -0.000000011 42 1 -0.000000084 -0.000001058 0.000000927 43 1 0.000000118 -0.000001087 -0.000000557 44 1 -0.000000266 0.000000313 0.000001807 45 1 0.000000107 -0.000000568 -0.000000423 46 1 0.000000006 0.000000695 -0.000000053 47 1 0.000000088 -0.000000061 -0.000000169 48 1 -0.000000053 0.000001227 0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002010 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000499 RMS 0.000000070 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= 5.14D-11 DEPred=-1.17D-11 R=-4.41D+00 Trust test=-4.41D+00 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-1.19831945D-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= 2.34390890D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 -0.00000 0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 0.00000 0.00000 0.00000 0.00000 2.73434 R9 2.53645 -0.00000 0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 0.00000 -0.00000 -0.00000 2.94861 R17 2.92084 -0.00000 0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 -0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63530 R25 2.63828 -0.00000 0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 -0.00000 0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R38 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 -0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 -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 0.000081 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.801077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740235 -1.726732 2.571930 2 9 0 -3.562980 -1.071733 1.753730 3 9 0 -7.004195 -1.083820 -1.411490 4 8 0 -0.860879 0.258425 -1.269413 5 7 0 -2.103436 2.031829 0.710582 6 7 0 1.541893 -1.033031 0.241343 7 7 0 -1.798955 2.729496 -0.403089 8 7 0 -3.482870 3.731124 0.711421 9 7 0 8.620906 0.986224 -1.665585 10 6 0 -1.547674 -0.221133 -0.144942 11 6 0 -0.889169 -1.576770 0.259126 12 6 0 -1.407272 0.798713 1.007974 13 6 0 -3.027268 -0.455959 -0.471874 14 6 0 -0.801482 -2.524474 -0.938174 15 6 0 0.471839 -1.400769 0.874595 16 6 0 -3.961823 -0.867183 0.477995 17 6 0 -3.505992 -0.269876 -1.770080 18 6 0 2.641009 -0.979580 1.066897 19 6 0 -5.299325 -1.084666 0.194711 20 6 0 -4.839769 -0.476102 -2.105831 21 6 0 -3.110401 2.639878 1.357018 22 6 0 2.392175 -1.322882 2.372482 23 6 0 -5.716761 -0.880293 -1.111852 24 6 0 3.933572 -0.568406 0.501220 25 6 0 -2.655846 3.736679 -0.357989 26 6 0 5.117446 -0.612697 1.250861 27 6 0 3.990426 -0.117248 -0.824686 28 6 0 6.322799 -0.213567 0.698924 29 6 0 5.191544 0.283496 -1.386922 30 6 0 6.367419 0.238941 -0.627053 31 6 0 7.609981 0.651020 -1.200503 32 1 0 -1.538713 -2.019650 1.021249 33 1 0 -0.345888 1.022461 1.144159 34 1 0 -1.815366 0.405582 1.939293 35 1 0 -0.137766 -2.106992 -1.696580 36 1 0 -1.789398 -2.680583 -1.379127 37 1 0 -0.406962 -3.493557 -0.621803 38 1 0 -1.036871 1.216797 -1.329815 39 1 0 -2.794848 0.038111 -2.528391 40 1 0 -5.988625 -1.401953 0.967914 41 1 0 -5.200525 -0.328852 -3.117455 42 1 0 -3.527669 2.261438 2.279967 43 1 0 3.074632 -1.355152 3.209622 44 1 0 -2.674809 4.499366 -1.124209 45 1 0 5.104015 -0.969936 2.275533 46 1 0 3.073665 -0.085975 -1.403048 47 1 0 7.234547 -0.252372 1.285458 48 1 0 5.227034 0.633174 -2.413319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429010 0.000000 3 F 8.732534 4.675545 0.000000 4 O 4.610892 4.267325 6.289844 0.000000 5 N 5.067333 3.584763 6.182871 2.934159 0.000000 6 N 2.560374 5.324334 8.704599 3.118261 4.785601 7 N 5.929266 4.713067 6.530909 2.781491 1.348967 8 N 7.147328 4.915309 6.331679 4.781023 2.188708 9 N 9.349954 12.820842 15.763674 9.517925 11.034083 10 C 3.857817 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104540 6.358262 2.388550 3.834090 12 C 3.665463 2.949881 6.381479 2.403528 1.446949 13 C 5.007363 2.370545 4.134372 2.416537 2.905298 14 C 3.915880 4.121004 6.385386 2.803172 5.017308 15 C 1.749067 4.142572 7.824175 3.020899 4.294376 16 C 5.218499 1.352190 3.587912 3.733133 3.451372 17 C 6.245472 3.614341 3.609503 2.743427 3.663153 18 C 2.536987 6.242572 9.959077 4.387963 5.630747 19 C 6.522247 2.333582 2.342320 4.862855 4.493592 20 C 7.387961 4.108671 2.352906 4.131669 4.659336 21 C 5.947326 3.760089 6.057408 4.198786 1.342230 22 C 1.712244 5.992478 10.132490 5.132864 5.850343 23 C 7.481945 3.589845 1.337420 4.990099 4.985763 24 C 3.978311 7.617113 11.115703 5.177408 6.576513 25 C 7.068710 5.329455 6.576869 4.018812 2.086508 26 C 4.705983 8.707088 12.419510 6.546068 7.708862 27 C 4.969022 8.038234 11.052614 4.886110 6.641591 28 C 6.079707 9.978862 13.521092 7.463401 8.720285 29 C 6.287104 9.399044 12.272172 6.053616 7.789283 30 C 6.764804 10.295573 13.459758 7.256811 8.761227 31 C 8.190138 11.684623 14.718298 8.480232 9.995466 32 H 2.772005 2.352176 6.055203 3.300942 4.102427 33 H 3.282721 3.886760 7.436451 2.583466 2.072628 34 H 3.387933 2.295876 6.353739 3.350894 2.058493 35 H 4.374433 4.970764 6.948093 2.510092 5.175725 36 H 4.787455 3.943195 5.453880 3.084145 5.164526 37 H 3.825920 4.633447 7.067808 3.834424 5.931540 38 H 5.200585 4.596395 6.395972 0.976267 2.442347 39 H 6.451725 4.489805 4.497199 2.318146 3.865735 40 H 6.925020 2.571052 2.606559 5.835774 5.191509 41 H 8.343608 5.192482 2.594902 4.753176 5.460644 42 H 5.848568 3.374641 6.074852 4.870516 2.131697 43 H 2.448292 6.801312 11.091035 6.176863 6.673023 44 H 8.005515 6.333130 7.070932 4.614868 3.127565 45 H 4.438825 8.683285 12.657640 7.046664 7.962852 46 H 4.892590 7.414987 10.127143 3.951849 5.979541 47 H 6.782687 10.838691 14.515736 8.504364 9.630472 48 H 7.110080 9.875999 12.391719 6.205775 8.090166 6 7 8 9 10 6 N 0.000000 7 N 5.072787 0.000000 8 N 6.940201 2.254099 0.000000 9 N 7.604354 10.639850 12.636694 0.000000 10 C 3.217735 2.972540 4.483155 10.352299 0.000000 11 C 2.491191 4.450861 5.924997 10.035686 1.560337 12 C 3.555360 2.423311 3.604869 10.380146 1.545644 13 C 4.660356 3.414763 4.374863 11.797660 1.533371 14 C 3.017792 5.374520 7.003107 10.081445 2.547822 15 C 1.296632 4.883448 6.480947 8.863269 2.551358 16 C 5.511297 4.288404 4.629072 12.897873 2.575567 17 C 5.487200 3.711990 4.708119 12.192226 2.545282 18 C 1.375665 5.969203 7.734274 6.862216 4.425931 19 C 6.841572 5.211314 5.172846 14.195849 3.864705 20 C 6.822390 4.735160 5.242026 13.547029 3.840311 21 C 6.031486 2.196793 1.321494 12.226785 3.589343 22 C 2.312736 6.456867 7.925796 7.773999 4.803507 23 C 7.385290 5.374209 5.438728 14.469250 4.330207 24 C 2.450212 6.675013 8.575182 5.392868 5.530116 25 C 6.382033 1.323146 1.351902 11.680751 4.115545 26 C 3.739036 7.857633 9.650140 4.830781 6.820954 27 C 2.823188 6.465185 8.545159 4.833851 5.580626 28 C 4.872162 8.708556 10.569385 3.508803 7.915586 29 C 4.207665 7.471139 9.567374 3.511695 6.871261 30 C 5.065346 8.540649 10.536368 2.591367 7.943098 31 C 6.460390 9.668712 11.670211 1.162168 9.259454 32 H 3.327432 4.964963 6.078416 10.930335 2.143536 33 H 2.933230 2.723848 4.167106 9.396775 2.156988 34 H 4.027881 3.299636 3.917584 11.056585 2.192821 35 H 2.780322 5.274872 7.146453 9.288880 2.819909 36 H 4.054361 5.497426 6.953289 11.040922 2.762343 37 H 3.255341 6.380585 7.964591 10.132143 3.498196 38 H 3.765672 1.930764 4.058497 9.666363 1.931964 39 H 5.256053 3.571031 4.960656 11.487506 2.702495 40 H 7.574477 6.041676 5.717785 15.035860 4.728089 41 H 7.565553 5.319018 5.839010 13.959560 4.710706 42 H 6.380437 3.225883 2.149958 12.836722 3.995463 43 H 3.356148 7.313541 8.666721 7.746666 5.822784 44 H 7.088916 2.102278 2.147719 11.841809 4.951011 45 H 4.102514 8.277186 9.913678 5.632717 7.117891 46 H 2.438702 5.715700 7.875873 5.656007 4.791438 47 H 5.840027 9.661620 11.448179 3.487802 8.898001 48 H 4.837741 7.602638 9.758265 3.493153 7.195279 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898467 3.074136 0.000000 15 C 1.504035 2.895957 3.866444 2.483987 0.000000 16 C 3.161110 3.095451 1.394543 3.839258 4.483231 17 C 3.559974 3.641990 1.396117 3.617962 4.908805 18 C 3.670325 4.422034 5.896724 4.272909 2.218035 19 C 4.437994 4.399613 2.449868 4.856652 5.819665 20 C 4.734103 4.806555 2.440365 4.676218 6.160448 21 C 4.890742 2.532265 3.596660 6.104879 5.421439 22 C 3.911260 4.560575 6.181608 4.754337 2.436683 23 C 5.066587 5.087673 2.796963 5.185890 6.520401 24 C 4.932975 5.536283 7.029427 5.321541 3.579920 25 C 5.633358 3.472238 4.210598 6.555709 6.139629 26 C 6.163797 6.680046 8.326388 6.593973 4.726975 27 C 5.207235 5.773454 7.034715 5.363767 4.112838 28 C 7.352838 7.802193 9.426201 7.666535 5.972775 29 C 6.568496 7.038846 8.302588 6.633433 5.497892 30 C 7.532609 7.964451 9.421630 7.689370 6.300909 31 C 8.906689 9.284936 10.719485 8.994737 7.711610 32 H 1.094934 2.821458 2.624947 2.153531 2.108753 33 H 2.799007 1.093227 3.462237 4.138167 2.571650 34 H 2.758717 1.090160 2.832787 4.230012 3.102868 35 H 2.161141 4.167659 3.546129 1.090867 2.735198 36 H 2.170873 4.236717 2.702662 1.093063 3.439532 37 H 2.163939 4.698976 4.014409 1.093096 2.718687 38 H 3.217230 2.403591 2.737855 3.769071 3.739957 39 H 3.742954 3.874243 2.127765 3.615126 4.931727 40 H 5.151445 5.082650 3.426008 5.639120 6.461138 41 H 5.616617 5.716584 3.426120 5.377880 7.018631 42 H 5.077137 2.872911 3.899651 6.379144 5.602044 43 H 4.946338 5.438185 7.182976 5.796188 3.496994 44 H 6.482404 4.455074 5.010490 7.271746 6.979126 45 H 6.352354 6.865252 8.598266 6.900681 4.858528 46 H 4.548555 5.164736 6.182666 4.602082 3.699438 47 H 8.294707 8.709926 10.413189 8.642034 6.871815 48 H 7.030915 7.466369 8.549206 6.963462 6.128555 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629995 6.807183 0.000000 19 C 1.384363 2.782145 7.988783 0.000000 20 C 2.756790 1.390762 8.141360 2.423641 0.000000 21 C 3.714441 4.289744 6.801718 4.473765 4.969041 22 C 6.646054 7.284093 1.372708 7.997412 8.548294 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901080 7.784281 1.469617 9.252397 9.152964 25 C 4.857982 4.332347 7.233953 5.526195 5.056876 26 C 9.115657 9.143702 2.510216 10.480807 10.508671 27 C 8.093061 7.557337 2.478433 9.395453 8.929863 28 C 10.307738 10.134312 3.778592 11.665625 11.512537 29 C 9.412019 8.723541 3.757901 10.697279 10.085686 30 C 10.446908 9.952370 4.270877 11.770308 11.326921 31 C 11.791053 11.168586 5.700056 13.099977 12.533407 32 H 2.737657 3.837110 4.307424 3.962268 4.801889 33 H 4.133946 4.488784 3.596623 5.466075 5.744832 34 H 2.891816 4.132058 4.747529 4.171615 5.127124 35 H 4.570483 3.837361 4.077923 5.591406 4.993608 36 H 3.384783 2.985138 5.339003 4.164554 3.833093 37 H 4.554605 4.616779 4.296733 5.514042 5.563915 38 H 4.020758 2.915577 4.908677 5.078329 4.234400 39 H 3.349589 1.084259 6.596237 3.866306 2.150506 40 H 2.152655 3.865446 8.640531 1.083350 3.409542 41 H 3.840761 2.165719 8.911897 3.398744 1.084071 42 H 3.636463 4.776076 7.073071 4.322438 5.333943 43 H 7.563835 8.323453 2.218187 8.904269 9.574159 44 H 5.746591 4.884024 7.942149 6.309442 5.514156 45 H 9.242895 9.538831 2.743591 10.610017 10.877457 46 H 7.324391 6.592452 2.662020 8.582377 7.954153 47 H 11.242273 11.166728 4.655877 12.608743 12.543525 48 H 9.749147 8.803125 4.626057 10.979847 10.132402 21 22 23 24 25 21 C 0.000000 22 C 6.856600 0.000000 23 C 5.027926 8.836928 0.000000 24 C 7.787363 2.539047 9.789187 0.000000 25 C 2.085868 7.650957 5.590523 7.917855 0.000000 26 C 8.848049 3.031419 11.092071 1.401956 9.051494 27 C 7.923592 3.772247 9.741364 1.401714 7.696979 28 C 9.877272 4.413749 12.193212 2.423510 9.865981 29 C 9.055608 4.954799 10.973659 2.423491 8.635086 30 C 9.976478 5.219106 12.145580 2.801503 9.681213 31 C 11.199243 6.624803 13.414724 4.230702 10.752596 32 H 4.928909 4.214640 4.827457 5.685283 6.023754 33 H 3.209965 3.808726 6.128322 4.610640 3.867730 34 H 2.647307 4.569315 5.117015 6.005580 4.132810 35 H 6.379169 4.855173 5.742114 4.875794 6.502387 36 H 6.126895 5.779574 4.328586 6.383524 6.555510 37 H 6.988801 4.638183 5.938287 5.353310 7.576503 38 H 3.680185 5.649365 5.132900 5.589718 3.148862 39 H 4.686701 7.264714 3.374555 7.403921 4.290614 40 H 4.977145 8.498051 2.161357 9.968078 6.266655 41 H 5.762194 9.422133 2.143135 9.827712 5.533406 42 H 1.081279 6.921016 5.115372 8.175700 3.145668 43 H 7.592565 1.080552 9.807610 2.948251 8.455352 44 H 3.131122 8.473473 6.180159 8.484989 1.081269 45 H 9.019482 2.736430 11.338942 2.163181 9.450032 46 H 7.300063 4.031005 8.831043 2.144392 6.966501 47 H 10.741889 5.077025 13.186272 3.407543 10.790428 48 H 9.367771 5.896311 11.124345 3.407547 8.717564 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401774 1.400738 0.000000 31 C 3.717378 3.719227 2.451973 2.453296 1.429200 32 H 6.807105 6.131719 8.072744 7.510002 8.386004 33 H 5.703783 4.896826 6.796866 6.133155 6.987102 34 H 7.040931 6.451368 8.255398 7.757281 8.577405 35 H 6.207864 4.664895 7.145796 5.849091 6.997480 36 H 7.674469 6.347003 8.729960 7.584153 8.696143 37 H 6.505791 5.547760 7.602127 6.796676 7.734586 38 H 6.919722 5.225758 7.767012 6.298212 7.501573 39 H 8.792650 6.997620 9.675246 8.071284 9.359624 40 H 11.137674 10.219850 12.371571 11.549120 12.566156 41 H 11.208179 9.474974 12.139400 10.552953 11.846596 42 H 9.168300 8.474596 10.278963 9.663489 10.509711 43 H 2.925930 4.318185 4.261150 5.319276 5.301287 44 H 9.617348 8.113458 10.319521 8.928723 10.008011 45 H 1.085243 3.402722 2.131484 3.871993 3.388596 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147825 3.872375 1.084810 3.406263 2.156617 48 H 3.871747 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302485 3.269920 0.000000 34 H 9.937591 2.607891 1.781051 0.000000 35 H 8.238950 3.058901 4.231618 4.727255 0.000000 36 H 9.973956 2.502295 4.707784 4.531777 1.776983 37 H 9.043439 2.480500 4.849409 4.872997 1.774874 38 H 8.666307 4.031617 2.575999 3.457050 3.462727 39 H 10.507112 4.290944 4.522607 4.588531 3.514749 40 H 13.922600 4.492896 6.144048 4.650467 6.467546 41 H 12.990147 5.778974 6.599613 6.129387 5.550873 42 H 11.779404 4.885492 3.598452 2.547988 6.810841 43 H 6.636513 5.149125 4.649639 5.350328 5.912325 44 H 10.981461 6.956384 4.760067 5.184858 7.099870 45 H 4.581505 6.841123 5.911945 7.062786 6.674342 46 H 4.600255 5.557909 4.405705 5.942685 3.805780 47 H 2.671529 8.953389 7.688183 9.097326 8.165977 48 H 2.673888 8.037977 6.623040 8.282055 6.066573 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969672 4.804737 0.000000 39 H 3.118178 4.670092 2.432358 0.000000 40 H 4.977650 6.169033 6.054525 4.949560 0.000000 41 H 4.493129 6.262737 4.787556 2.503785 4.296846 42 H 6.390159 7.160939 4.508423 5.347945 4.604152 43 H 6.817050 5.601258 6.642731 8.325670 9.336492 44 H 7.238826 8.323603 3.674286 4.678561 7.084061 45 H 7.987615 6.718191 7.449216 9.299779 11.177798 46 H 5.511982 4.933227 4.312666 5.976725 9.459300 47 H 9.717397 8.516783 8.798550 10.733993 13.276846 48 H 7.828209 7.209810 6.383659 8.044746 11.889722 41 42 43 44 45 41 H 0.000000 42 H 6.216125 0.000000 43 H 10.467255 7.585142 0.000000 44 H 5.802065 4.162224 9.279739 0.000000 45 H 11.648126 9.216712 2.267004 10.098595 0.000000 46 H 8.453426 7.915337 4.784092 7.358537 4.293678 47 H 13.191759 11.096558 4.714172 11.250816 2.456485 48 H 10.495489 10.065933 6.340642 8.890915 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757729 0.0628115 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1741331181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2110. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3648 231. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2311 1783. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000190 -0.000001228 -0.000000729 2 9 0.000000028 -0.000000866 -0.000000464 3 9 -0.000000001 0.000000109 -0.000000289 4 8 -0.000000094 0.000000414 0.000000140 5 7 0.000000121 -0.000000288 0.000000906 6 7 -0.000000100 -0.000000291 -0.000000342 7 7 -0.000000809 -0.000000545 0.000000621 8 7 -0.000000924 -0.000001039 0.000000806 9 7 -0.000000122 0.000001121 0.000000299 10 6 -0.000000026 -0.000000005 0.000000019 11 6 0.000000191 -0.000000224 -0.000000465 12 6 -0.000000097 -0.000000366 0.000000360 13 6 0.000000043 0.000000020 -0.000000085 14 6 0.000000144 0.000000317 -0.000000867 15 6 0.000000107 0.000000001 -0.000000536 16 6 0.000000140 -0.000000426 0.000000012 17 6 -0.000000019 0.000000467 -0.000000054 18 6 0.000000078 -0.000000344 -0.000000373 19 6 0.000000083 -0.000000391 -0.000000263 20 6 0.000000008 0.000000519 -0.000000118 21 6 0.000000157 -0.000000435 0.000001276 22 6 0.000000071 -0.000000543 -0.000000437 23 6 0.000000024 0.000000104 -0.000000209 24 6 0.000000061 -0.000000024 -0.000000236 25 6 0.000000647 0.000000742 0.000002384 26 6 0.000000211 -0.000000131 -0.000000273 27 6 0.000000067 0.000000590 -0.000000203 28 6 0.000000026 0.000000148 -0.000000396 29 6 0.000000188 0.000000849 0.000000179 30 6 0.000000012 0.000000605 0.000000023 31 6 -0.000000346 0.000000819 0.000000272 32 1 0.000000154 -0.000000494 -0.000000737 33 1 -0.000000034 -0.000000432 0.000000427 34 1 -0.000000015 -0.000000830 0.000000221 35 1 0.000000083 0.000000636 -0.000000768 36 1 0.000000089 0.000000419 -0.000000970 37 1 0.000000174 0.000000230 -0.000001302 38 1 -0.000000111 0.000000492 0.000000508 39 1 -0.000000034 0.000000800 0.000000071 40 1 0.000000093 -0.000000723 -0.000000389 41 1 -0.000000036 0.000000874 -0.000000000 42 1 -0.000000133 -0.000001105 0.000001028 43 1 0.000000152 -0.000001022 -0.000000487 44 1 -0.000000317 0.000000203 0.000001800 45 1 0.000000075 -0.000000581 -0.000000384 46 1 -0.000000053 0.000000730 -0.000000041 47 1 -0.000000036 -0.000000088 -0.000000188 48 1 -0.000000110 0.000001214 0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002384 RMS 0.000000544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000670 RMS 0.000000094 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= -3.59D-11 DEPred=-1.80D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-2.13328528D-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= 2.34390884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 -0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 0.00000 0.00000 0.00000 0.00000 3.23567 R3 2.55527 -0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 -0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 0.00000 0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 -0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 -0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 -0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63530 0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R41 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R42 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R43 2.61631 -0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 -0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 0.00000 0.00000 0.00000 0.00000 1.56185 A2 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A3 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A4 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A5 2.27579 0.00000 0.00000 -0.00000 -0.00000 2.27579 A6 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A7 1.79196 -0.00000 0.00000 -0.00000 -0.00000 1.79196 A8 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A9 1.87350 -0.00000 0.00000 -0.00000 -0.00000 1.87350 A10 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A11 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90645 -0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 -0.00000 0.00000 -0.00000 -0.00000 1.93886 A16 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A17 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A18 1.91874 -0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.90525 0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 -0.00000 0.00000 0.00000 0.00000 1.87477 A21 1.94475 -0.00000 0.00000 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3.13218 D84 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D85 0.00232 0.00000 0.00000 0.00001 0.00001 0.00233 D86 -3.13412 0.00000 0.00000 0.00000 0.00000 -3.13412 D87 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D88 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D89 -3.03444 0.00000 0.00000 0.00002 0.00002 -3.03442 D90 0.10803 0.00000 0.00000 0.00002 0.00002 0.10804 D91 0.11332 0.00000 0.00000 0.00002 0.00002 0.11334 D92 -3.02740 0.00000 0.00000 0.00002 0.00002 -3.02738 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 0.00168 -0.00000 0.00000 -0.00000 -0.00000 0.00168 D95 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D96 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D97 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D98 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D99 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D100 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D101 -3.13561 -0.00000 0.00000 0.00000 0.00000 -3.13561 D102 0.01473 0.00000 0.00000 0.00000 0.00000 0.01473 D103 0.00511 -0.00000 0.00000 0.00000 0.00000 0.00511 D104 -3.12773 -0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D109 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 0.00000 0.00000 -0.00000 -0.00000 3.13049 D112 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13648 0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.003825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740243 -1.726712 2.571941 2 9 0 -3.562991 -1.071729 1.753728 3 9 0 -7.004180 -1.083836 -1.411521 4 8 0 -0.860873 0.258441 -1.269395 5 7 0 -2.103457 2.031834 0.710593 6 7 0 1.541898 -1.033029 0.241348 7 7 0 -1.798972 2.729505 -0.403075 8 7 0 -3.482915 3.731109 0.711416 9 7 0 8.620913 0.986194 -1.665607 10 6 0 -1.547674 -0.221122 -0.144929 11 6 0 -0.889166 -1.576758 0.259140 12 6 0 -1.407285 0.798723 1.007989 13 6 0 -3.027263 -0.455954 -0.471873 14 6 0 -0.801480 -2.524463 -0.938160 15 6 0 0.471844 -1.400755 0.874605 16 6 0 -3.961825 -0.867181 0.477989 17 6 0 -3.505978 -0.269876 -1.770083 18 6 0 2.641016 -0.979575 1.066899 19 6 0 -5.299324 -1.084671 0.194694 20 6 0 -4.839751 -0.476109 -2.105845 21 6 0 -3.110437 2.639869 1.357018 22 6 0 2.392183 -1.322862 2.372489 23 6 0 -5.716749 -0.880303 -1.111873 24 6 0 3.933579 -0.568410 0.501216 25 6 0 -2.655868 3.736684 -0.357977 26 6 0 5.117458 -0.612718 1.250849 27 6 0 3.990429 -0.117242 -0.824687 28 6 0 6.322811 -0.213597 0.698906 29 6 0 5.191547 0.283495 -1.386927 30 6 0 6.367427 0.238923 -0.627066 31 6 0 7.609987 0.650995 -1.200522 32 1 0 -1.538708 -2.019638 1.021264 33 1 0 -0.345903 1.022479 1.144180 34 1 0 -1.815381 0.405589 1.939305 35 1 0 -0.137767 -2.106980 -1.696568 36 1 0 -1.789396 -2.680575 -1.379110 37 1 0 -0.406956 -3.493545 -0.621788 38 1 0 -1.036871 1.216812 -1.329798 39 1 0 -2.794829 0.038113 -2.528389 40 1 0 -5.988628 -1.401960 0.967892 41 1 0 -5.200499 -0.328862 -3.117472 42 1 0 -3.527714 2.261421 2.279959 43 1 0 3.074642 -1.355125 3.209627 44 1 0 -2.674831 4.499372 -1.124196 45 1 0 5.104031 -0.969968 2.275517 46 1 0 3.073665 -0.085954 -1.403042 47 1 0 7.234563 -0.252415 1.285433 48 1 0 5.227033 0.633183 -2.413321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429029 0.000000 3 F 8.732545 4.675546 0.000000 4 O 4.610886 4.267325 6.289842 0.000000 5 N 5.067338 3.584756 6.182868 2.934159 0.000000 6 N 2.560373 5.324348 8.704596 3.118260 4.785622 7 N 5.929267 4.713060 6.530905 2.781492 1.348967 8 N 7.147337 4.915290 6.331656 4.781019 2.188708 9 N 9.349954 12.820859 15.763664 9.517924 11.034120 10 C 3.857817 2.896539 5.667626 1.402176 2.473181 11 C 2.833110 3.104543 6.358260 2.388551 3.834090 12 C 3.665467 2.949879 6.381480 2.403528 1.446949 13 C 5.007368 2.370545 4.134372 2.416536 2.905294 14 C 3.915881 4.121000 6.385371 2.803176 5.017307 15 C 1.749067 4.142584 7.824176 3.020894 4.294384 16 C 5.218512 1.352190 3.587912 3.733132 3.451366 17 C 6.245474 3.614341 3.609503 2.743426 3.663153 18 C 2.536987 6.242590 9.959078 4.387959 5.630769 19 C 6.522261 2.333582 2.342320 4.862854 4.493587 20 C 7.387965 4.108671 2.352906 4.131668 4.659335 21 C 5.947336 3.760072 6.057393 4.198783 1.342230 22 C 1.712244 5.992498 10.132497 5.132856 5.850355 23 C 7.481955 3.589845 1.337420 4.990098 4.985760 24 C 3.978311 7.617131 11.115700 5.177405 6.576542 25 C 7.068712 5.329447 6.576867 4.018814 2.086508 26 C 4.705983 8.707110 12.419511 6.546067 7.708900 27 C 4.969022 8.038247 11.052605 4.886106 6.641615 28 C 6.079707 9.978884 13.521091 7.463401 8.720326 29 C 6.287104 9.399058 12.272162 6.053613 7.789311 30 C 6.764803 10.295590 13.459751 7.256810 8.761263 31 C 8.190138 11.684640 14.718289 8.480231 9.995503 32 H 2.772007 2.352182 6.055209 3.300943 4.102424 33 H 3.282723 3.886761 7.436452 2.583465 2.072628 34 H 3.387942 2.295876 6.353743 3.350894 2.058493 35 H 4.374435 4.970759 6.948072 2.510095 5.175726 36 H 4.787456 3.943183 5.453860 3.084154 5.164522 37 H 3.825922 4.633446 7.067795 3.834427 5.931539 38 H 5.200580 4.596393 6.395970 0.976267 2.442347 39 H 6.451722 4.489805 4.497199 2.318145 3.865737 40 H 6.925038 2.571051 2.606560 5.835773 5.191502 41 H 8.343610 5.192482 2.594902 4.753174 5.460645 42 H 5.848582 3.374619 6.074832 4.870512 2.131697 43 H 2.448293 6.801333 11.091044 6.176853 6.673033 44 H 8.005516 6.333122 7.070928 4.614870 3.127565 45 H 4.438825 8.683311 12.657645 7.046664 7.962894 46 H 4.892590 7.414995 10.127131 3.951842 5.979554 47 H 6.782687 10.838715 14.515737 8.504364 9.630517 48 H 7.110080 9.876009 12.391704 6.205772 8.090188 6 7 8 9 10 6 N 0.000000 7 N 5.072805 0.000000 8 N 6.940224 2.254099 0.000000 9 N 7.604354 10.639884 12.636750 0.000000 10 C 3.217740 2.972539 4.483148 10.352305 0.000000 11 C 2.491190 4.450862 5.924993 10.035685 1.560337 12 C 3.555381 2.423311 3.604869 10.380174 1.545644 13 C 4.660358 3.414759 4.374847 11.797661 1.533370 14 C 3.017786 5.374522 7.003098 10.081437 2.547822 15 C 1.296632 4.883453 6.480955 8.863269 2.551359 16 C 5.511303 4.288398 4.629051 12.897879 2.575567 17 C 5.487195 3.711989 4.708105 12.192215 2.545281 18 C 1.375665 5.969221 7.734303 6.862216 4.425935 19 C 6.841575 5.211308 5.172822 14.195851 3.864704 20 C 6.822383 4.735158 5.242008 13.547015 3.840310 21 C 6.031510 2.196794 1.321494 12.226835 3.589338 22 C 2.312736 6.456873 7.925816 7.773997 4.803508 23 C 7.385288 5.374205 5.438705 14.469243 4.330207 24 C 2.450213 6.675038 8.575222 5.392867 5.530122 25 C 6.382052 1.323146 1.351902 11.680792 4.115545 26 C 3.739035 7.857667 9.650194 4.830780 6.820962 27 C 2.823189 6.465206 8.545190 4.833850 5.580630 28 C 4.872162 8.708592 10.569443 3.508802 7.915595 29 C 4.207666 7.471164 9.567412 3.511695 6.871266 30 C 5.065346 8.540681 10.536419 2.591367 7.943104 31 C 6.460390 9.668746 11.670265 1.162167 9.259461 32 H 3.327431 4.964961 6.078408 10.930334 2.143536 33 H 2.933259 2.723847 4.167110 9.396809 2.156988 34 H 4.027903 3.299636 3.917584 11.056615 2.192822 35 H 2.780317 5.274876 7.146446 9.288873 2.819908 36 H 4.054357 5.497426 6.953272 11.040915 2.762343 37 H 3.255330 6.380587 7.964583 10.132129 3.498196 38 H 3.765677 1.930765 4.058494 9.666372 1.931964 39 H 5.256043 3.571033 4.960647 11.487490 2.702495 40 H 7.574483 6.041669 5.717760 15.035867 4.728089 41 H 7.565543 5.319017 5.838994 13.959539 4.710706 42 H 6.380462 3.225883 2.149958 12.836777 3.995456 43 H 3.356149 7.313545 8.666741 7.746664 5.822784 44 H 7.088933 2.102278 2.147719 11.841849 4.951011 45 H 4.102513 8.277222 9.913736 5.632716 7.117900 46 H 2.438704 5.715709 7.875890 5.656007 4.791439 47 H 5.840027 9.661660 11.448244 3.487801 8.898011 48 H 4.837743 7.602658 9.758295 3.493153 7.195282 11 12 13 14 15 11 C 0.000000 12 C 2.544039 0.000000 13 C 2.522309 2.527556 0.000000 14 C 1.529497 3.898469 3.074128 0.000000 15 C 1.504035 2.895966 3.866446 2.483987 0.000000 16 C 3.161112 3.095450 1.394543 3.839250 4.483237 17 C 3.559971 3.641991 1.396117 3.617951 4.908801 18 C 3.670325 4.422054 5.896728 4.272905 2.218035 19 C 4.437994 4.399612 2.449868 4.856641 5.819670 20 C 4.734100 4.806556 2.440365 4.676204 6.160446 21 C 4.890739 2.532265 3.596648 6.104871 5.421448 22 C 3.911260 4.560586 6.181612 4.754337 2.436683 23 C 5.066585 5.087674 2.796963 5.185876 6.520402 24 C 4.932974 5.536308 7.029430 5.321534 3.579921 25 C 5.633359 3.472238 4.210596 6.555709 6.139635 26 C 6.163796 6.680076 8.326394 6.593963 4.726975 27 C 5.207236 5.773474 7.034714 5.363765 4.112838 28 C 7.352837 7.802224 9.426206 7.666525 5.972774 29 C 6.568497 7.038868 8.302587 6.633430 5.497893 30 C 7.532608 7.964479 9.421631 7.689363 6.300909 31 C 8.906689 9.284963 10.719486 8.994729 7.711610 32 H 1.094934 2.821456 2.624951 2.153531 2.108754 33 H 2.799011 1.093227 3.462237 4.138174 2.571662 34 H 2.758719 1.090160 2.832789 4.230012 3.102879 35 H 2.161141 4.167663 3.546118 1.090867 2.735199 36 H 2.170873 4.236716 2.702653 1.093063 3.439531 37 H 2.163939 4.698978 4.014404 1.093096 2.718686 38 H 3.217230 2.403591 2.737854 3.769075 3.739955 39 H 3.742951 3.874245 2.127765 3.615116 4.931720 40 H 5.151446 5.082649 3.426008 5.639109 6.461145 41 H 5.616614 5.716585 3.426120 5.377865 7.018626 42 H 5.077132 2.872910 3.899636 6.379132 5.602054 43 H 4.946339 5.438193 7.182980 5.796189 3.496994 44 H 6.482405 4.455074 5.010488 7.271747 6.979130 45 H 6.352352 6.865284 8.598274 6.900669 4.858527 46 H 4.548557 5.164749 6.182661 4.602085 3.699439 47 H 8.294705 8.709960 10.413195 8.642022 6.871815 48 H 7.030916 7.466387 8.549202 6.963462 6.128556 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.630004 6.807179 0.000000 19 C 1.384363 2.782145 7.988791 0.000000 20 C 2.756790 1.390762 8.141355 2.423641 0.000000 21 C 3.714425 4.289735 6.801747 4.473748 4.969030 22 C 6.646065 7.284091 1.372708 7.997424 8.548294 23 C 2.368036 2.386078 8.637659 1.386769 1.385813 24 C 7.901089 7.784275 1.469617 9.252404 9.152956 25 C 4.857977 4.332349 7.233972 5.526189 5.056877 26 C 9.115670 9.143698 2.510216 10.480818 10.508666 27 C 8.093065 7.557326 2.478433 9.395454 8.929850 28 C 10.307750 10.134307 3.778591 11.665634 11.512530 29 C 9.412023 8.723530 3.757901 10.697279 10.085672 30 C 10.446915 9.952360 4.270877 11.770312 11.326910 31 C 11.791060 11.168576 5.700055 13.099980 12.533394 32 H 2.737663 3.837114 4.307425 3.962274 4.801894 33 H 4.133946 4.488784 3.596649 5.466075 5.744832 34 H 2.891817 4.132061 4.747552 4.171618 5.127128 35 H 4.570472 3.837343 4.077920 5.591391 4.993587 36 H 3.384769 2.985127 5.338999 4.164536 3.833077 37 H 4.554600 4.616769 4.296725 5.514034 5.563903 38 H 4.020756 2.915576 4.908678 5.078327 4.234398 39 H 3.349589 1.084259 6.596226 3.866306 2.150506 40 H 2.152655 3.865446 8.640542 1.083350 3.409542 41 H 3.840761 2.165719 8.911888 3.398744 1.084071 42 H 3.636440 4.776063 7.073104 4.322414 5.333928 43 H 7.563848 8.323451 2.218187 8.904284 9.574160 44 H 5.746585 4.884025 7.942165 6.309435 5.514156 45 H 9.242911 9.538829 2.743591 10.610031 10.877455 46 H 7.324391 6.592438 2.662021 8.582373 7.954137 47 H 11.242286 11.166723 4.655877 12.608754 12.543519 48 H 9.749147 8.803110 4.626057 10.979843 10.132385 21 22 23 24 25 21 C 0.000000 22 C 6.856621 0.000000 23 C 5.027911 8.836935 0.000000 24 C 7.787401 2.539048 9.789186 0.000000 25 C 2.085868 7.650965 5.590520 7.917883 0.000000 26 C 8.848099 3.031419 11.092074 1.401956 9.051531 27 C 7.923622 3.772246 9.741357 1.401714 7.697001 28 C 9.877325 4.413749 12.193212 2.423510 9.866023 29 C 9.055643 4.954799 10.973650 2.423491 8.635113 30 C 9.976524 5.219106 12.145575 2.801503 9.681249 31 C 11.199292 6.624802 13.414717 4.230702 10.752634 32 H 4.928902 4.214642 4.827462 5.685282 6.023753 33 H 3.209969 3.808738 6.128322 4.610673 3.867728 34 H 2.647307 4.569331 5.117018 6.005608 4.132810 35 H 6.379164 4.855173 5.742095 4.875788 6.502389 36 H 6.126881 5.779574 4.328568 6.383519 6.555509 37 H 6.988794 4.638183 5.938275 5.353298 7.576503 38 H 3.680183 5.649361 5.132898 5.589723 3.148864 39 H 4.686697 7.264706 3.374555 7.403908 4.290620 40 H 4.977126 8.498067 2.161358 9.968088 6.266648 41 H 5.762186 9.422129 2.143135 9.827699 5.533410 42 H 1.081279 6.921042 5.115352 8.175743 3.145668 43 H 7.592585 1.080552 9.807618 2.948251 8.455357 44 H 3.131122 8.473479 6.180155 8.485014 1.081269 45 H 9.019537 2.736431 11.338947 2.163181 9.450074 46 H 7.300079 4.031004 8.831033 2.144392 6.966511 47 H 10.741949 5.077026 13.186273 3.407542 10.790475 48 H 9.367799 5.896310 11.124333 3.407547 8.717585 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451972 2.453295 1.429200 32 H 6.807104 6.131720 8.072743 7.510002 8.386003 33 H 5.703820 4.896853 6.796904 6.133185 6.987136 34 H 7.040965 6.451390 8.255432 7.757305 8.577435 35 H 6.207855 4.664894 7.145786 5.849088 6.997473 36 H 7.674460 6.347002 8.729950 7.584151 8.696136 37 H 6.505773 5.547755 7.602109 6.796669 7.734572 38 H 6.919731 5.225760 7.767021 6.298216 7.501581 39 H 8.792639 6.997604 9.675234 8.071267 9.359609 40 H 11.137689 10.219854 12.371584 11.549123 12.566164 41 H 11.208168 9.474956 12.139387 10.552933 11.846578 42 H 9.168356 8.474629 10.279022 9.663528 10.509763 43 H 2.925932 4.318184 4.261151 5.319274 5.301286 44 H 9.617384 8.113477 10.319561 8.928748 10.008046 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148508 3.406424 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786074 0.000000 33 H 8.302519 3.269919 0.000000 34 H 9.937621 2.607887 1.781051 0.000000 35 H 8.238943 3.058901 4.231629 4.727258 0.000000 36 H 9.973949 2.502294 4.707788 4.531772 1.776983 37 H 9.043425 2.480500 4.849417 4.872997 1.774873 38 H 8.666315 4.031618 2.575998 3.457050 3.462730 39 H 10.507096 4.290946 4.522607 4.588534 3.514731 40 H 13.922607 4.492902 6.144048 4.650469 6.467533 41 H 12.990127 5.778977 6.599614 6.129391 5.550850 42 H 11.779458 4.885481 3.598457 2.547988 6.810832 43 H 6.636512 5.149127 4.649646 5.350342 5.912327 44 H 10.981499 6.956383 4.760064 5.184858 7.099873 45 H 4.581505 6.841120 5.911983 7.062822 6.674331 46 H 4.600254 5.557911 4.405724 5.942699 3.805784 47 H 2.671529 8.953387 7.688223 9.097363 8.165965 48 H 2.673887 8.037978 6.623065 8.282075 6.066573 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969679 4.804740 0.000000 39 H 3.118173 4.670082 2.432359 0.000000 40 H 4.977632 6.169025 6.054522 4.949560 0.000000 41 H 4.493115 6.262723 4.787556 2.503785 4.296846 42 H 6.390137 7.160928 4.508420 5.347937 4.604126 43 H 6.817051 5.601260 6.642723 8.325661 9.336511 44 H 7.238827 8.323604 3.674287 4.678567 7.084052 45 H 7.987603 6.718169 7.449226 9.299770 11.177816 46 H 5.511986 4.933229 4.312663 5.976706 9.459299 47 H 9.717386 8.516762 8.798561 10.733981 13.276862 48 H 7.828209 7.209807 6.383662 8.044726 11.889721 41 42 43 44 45 41 H 0.000000 42 H 6.216111 0.000000 43 H 10.467252 7.585170 0.000000 44 H 5.802068 4.162224 9.279741 0.000000 45 H 11.648119 9.216773 2.267008 10.098634 0.000000 46 H 8.453405 7.915357 4.784090 7.358544 4.293678 47 H 13.191747 11.096624 4.714174 11.250862 2.456485 48 H 10.495465 10.065965 6.340640 8.890935 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757729 0.0628114 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1736133029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16243.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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1619 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3515. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3508 3272. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 -0.000000004 -0.000000551 -0.000000451 2 9 0.000000115 -0.000000872 -0.000000251 3 9 0.000000057 0.000000138 -0.000000234 4 8 0.000000051 0.000000425 0.000000152 5 7 -0.000000326 -0.000000596 0.000000736 6 7 0.000000297 0.000000308 -0.000000318 7 7 0.000000682 0.000000905 0.000001713 8 7 0.000000878 0.000000263 0.000002306 9 7 0.000000065 0.000001193 0.000000194 10 6 0.000000053 -0.000000092 -0.000000108 11 6 0.000000003 -0.000000084 -0.000000626 12 6 -0.000000011 -0.000000621 0.000000366 13 6 -0.000000011 0.000000001 -0.000000116 14 6 0.000000123 0.000000263 -0.000000971 15 6 0.000000159 -0.000000691 -0.000000543 16 6 0.000000002 -0.000000455 -0.000000232 17 6 -0.000000082 0.000000469 -0.000000052 18 6 0.000000007 -0.000000118 -0.000000427 19 6 0.000000016 -0.000000383 -0.000000334 20 6 -0.000000027 0.000000508 0.000000014 21 6 -0.000000645 -0.000000970 0.000000876 22 6 0.000000235 -0.000001049 -0.000000688 23 6 0.000000077 0.000000095 -0.000000269 24 6 0.000000034 0.000000099 -0.000000217 25 6 -0.000001530 -0.000001042 0.000000465 26 6 -0.000000167 -0.000000234 -0.000000328 27 6 -0.000000075 0.000000486 0.000000099 28 6 -0.000000020 0.000000061 0.000000062 29 6 -0.000000224 0.000000798 -0.000000012 30 6 0.000000055 0.000000661 -0.000000053 31 6 -0.000000126 0.000000859 0.000000216 32 1 0.000000072 -0.000000463 -0.000000662 33 1 -0.000000001 -0.000000479 0.000000446 34 1 0.000000001 -0.000000898 0.000000261 35 1 0.000000097 0.000000647 -0.000000756 36 1 0.000000149 0.000000414 -0.000000940 37 1 0.000000199 0.000000208 -0.000001273 38 1 -0.000000104 0.000000403 0.000000533 39 1 -0.000000057 0.000000786 0.000000138 40 1 0.000000082 -0.000000725 -0.000000394 41 1 -0.000000030 0.000000882 0.000000019 42 1 -0.000000077 -0.000001074 0.000000916 43 1 0.000000082 -0.000001081 -0.000000577 44 1 -0.000000234 0.000000303 0.000001828 45 1 0.000000106 -0.000000555 -0.000000471 46 1 0.000000033 0.000000696 -0.000000036 47 1 0.000000083 -0.000000058 -0.000000161 48 1 -0.000000065 0.000001223 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002306 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000902 RMS 0.000000118 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= 2.50D-11 DEPred=-3.00D-11 R=-8.33D-01 Trust test=-8.33D-01 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-3.68399715D-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= 2.34390892D-03 Quartic linear search produced a step of -0.71375. Iteration 1 RMS(Cart)= 0.00003290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 -0.00000 -0.00000 -0.00000 3.30526 R2 3.23567 -0.00000 -0.00000 0.00000 0.00000 3.23567 R3 2.55527 0.00000 0.00000 -0.00000 -0.00000 2.55527 R4 2.52736 -0.00000 -0.00000 -0.00000 -0.00000 2.52736 R5 2.64973 0.00000 -0.00000 -0.00000 -0.00000 2.64973 R6 1.84488 -0.00000 -0.00000 0.00000 0.00000 1.84488 R7 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 0.00000 2.73434 R9 2.53645 0.00000 -0.00000 -0.00000 -0.00000 2.53645 R10 2.45028 0.00000 0.00000 0.00000 0.00000 2.45028 R11 2.59963 -0.00000 -0.00000 -0.00000 -0.00000 2.59963 R12 2.50038 -0.00000 0.00000 0.00000 0.00000 2.50038 R13 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R14 2.55472 -0.00000 0.00000 -0.00000 -0.00000 2.55472 R15 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 R16 2.94861 -0.00000 -0.00000 0.00000 -0.00000 2.94861 R17 2.92084 0.00000 -0.00000 -0.00000 -0.00000 2.92084 R18 2.89765 0.00000 0.00000 0.00000 0.00000 2.89765 R19 2.89033 0.00000 0.00000 0.00000 0.00000 2.89033 R20 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R21 2.06913 0.00000 0.00000 -0.00000 -0.00000 2.06913 R22 2.06590 0.00000 -0.00000 0.00000 0.00000 2.06590 R23 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R24 2.63530 0.00000 0.00000 0.00000 0.00000 2.63531 R25 2.63828 -0.00000 -0.00000 -0.00000 -0.00000 2.63828 R26 2.06144 0.00000 -0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 -0.00000 0.00000 0.00000 2.06559 R28 2.06565 0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.61607 0.00000 -0.00000 -0.00000 -0.00000 2.61607 R30 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R31 2.04895 -0.00000 -0.00000 0.00000 -0.00000 2.04895 R32 2.59404 -0.00000 0.00000 0.00000 0.00000 2.59404 R33 2.77717 -0.00000 -0.00000 0.00000 0.00000 2.77717 R34 2.62061 -0.00000 -0.00000 0.00000 0.00000 2.62061 R35 2.04723 0.00000 -0.00000 0.00000 0.00000 2.04723 R36 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R37 2.04860 -0.00000 0.00000 -0.00000 0.00000 2.04860 R38 2.04332 -0.00000 -0.00000 0.00000 -0.00000 2.04332 R39 2.04195 -0.00000 -0.00000 -0.00000 -0.00000 2.04195 R40 2.64931 -0.00000 -0.00000 0.00000 0.00000 2.64931 R41 2.64886 -0.00000 -0.00000 0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 -0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 -0.00000 -0.00000 2.61631 R44 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R45 2.61807 0.00000 0.00000 -0.00000 0.00000 2.61807 R46 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R47 2.64897 0.00000 0.00000 -0.00000 0.00000 2.64897 R48 2.04999 0.00000 0.00000 -0.00000 0.00000 2.04999 R49 2.64701 0.00000 0.00000 -0.00000 0.00000 2.64701 R50 2.05018 0.00000 0.00000 -0.00000 0.00000 2.05018 R51 2.70080 0.00000 0.00000 -0.00000 -0.00000 2.70080 A1 1.56185 -0.00000 -0.00000 0.00000 0.00000 1.56185 A2 1.87241 -0.00000 -0.00000 -0.00000 -0.00000 1.87241 A3 2.09652 0.00000 0.00000 -0.00000 0.00000 2.09652 A4 1.90991 -0.00000 -0.00000 0.00000 -0.00000 1.90991 A5 2.27579 -0.00000 0.00000 0.00000 0.00000 2.27579 A6 1.95767 -0.00000 -0.00000 0.00000 -0.00000 1.95767 A7 1.79196 0.00000 0.00000 -0.00000 0.00000 1.79196 A8 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A9 1.87350 0.00000 0.00000 0.00000 0.00000 1.87350 A10 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A11 1.93266 -0.00000 0.00000 -0.00000 0.00000 1.93266 A12 1.91959 -0.00000 -0.00000 0.00000 -0.00000 1.91959 A13 1.90645 0.00000 0.00000 -0.00000 -0.00000 1.90645 A14 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A15 1.93886 0.00000 0.00000 -0.00000 0.00000 1.93886 A16 1.96730 -0.00000 -0.00000 0.00000 0.00000 1.96730 A17 1.85595 -0.00000 -0.00000 -0.00000 -0.00000 1.85595 A18 1.91874 0.00000 0.00000 -0.00000 0.00000 1.91874 A19 1.90525 -0.00000 0.00000 -0.00000 -0.00000 1.90525 A20 1.87477 0.00000 -0.00000 -0.00000 -0.00000 1.87477 A21 1.94475 0.00000 0.00000 0.00000 0.00000 1.94475 A22 1.89473 -0.00000 -0.00000 0.00000 0.00000 1.89473 A23 1.87843 -0.00000 0.00000 -0.00000 0.00000 1.87843 A24 1.89247 -0.00000 -0.00000 0.00000 0.00000 1.89247 A25 1.94473 -0.00000 -0.00000 -0.00000 -0.00000 1.94473 A26 1.90797 0.00000 -0.00000 0.00000 0.00000 1.90797 A27 2.14907 -0.00000 -0.00000 0.00000 -0.00000 2.14907 A28 2.10449 0.00000 0.00000 -0.00000 0.00000 2.10449 A29 2.02960 -0.00000 -0.00000 0.00000 0.00000 2.02960 A30 1.91982 -0.00000 -0.00000 -0.00000 -0.00000 1.91982 A31 1.93100 0.00000 -0.00000 -0.00000 -0.00000 1.93100 A32 1.92138 -0.00000 -0.00000 -0.00000 -0.00000 1.92138 A33 1.90085 0.00000 -0.00000 -0.00000 -0.00000 1.90085 A34 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A35 1.89267 0.00000 0.00000 0.00000 0.00000 1.89267 A36 1.98248 0.00000 0.00000 0.00000 0.00000 1.98248 A37 2.11082 -0.00000 -0.00000 -0.00000 -0.00000 2.11082 A38 2.18967 0.00000 0.00000 0.00000 0.00000 2.18967 A39 2.08238 -0.00000 -0.00000 0.00000 0.00000 2.08238 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A41 2.15845 -0.00000 0.00000 -0.00000 -0.00000 2.15845 A42 2.13361 0.00000 0.00000 0.00000 0.00000 2.13361 A43 2.05251 -0.00000 -0.00000 -0.00000 -0.00000 2.05250 A44 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A45 2.00008 0.00000 0.00000 -0.00000 -0.00000 2.00008 A46 2.07441 0.00000 -0.00000 0.00000 -0.00000 2.07441 A47 2.20868 -0.00000 0.00000 0.00000 0.00000 2.20868 A48 2.04932 -0.00000 -0.00000 0.00000 0.00000 2.04932 A49 2.11144 0.00000 0.00000 0.00000 0.00000 2.11144 A50 2.12242 0.00000 -0.00000 -0.00000 -0.00000 2.12242 A51 2.06803 0.00000 0.00000 -0.00000 -0.00000 2.06803 A52 2.12267 -0.00000 -0.00000 0.00000 0.00000 2.12267 A53 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A54 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A55 2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21086 0.00000 -0.00000 -0.00000 -0.00000 2.21086 A57 1.92268 0.00000 0.00000 -0.00000 0.00000 1.92268 A58 2.10837 -0.00000 -0.00000 -0.00000 -0.00000 2.10837 A59 2.25213 -0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06965 -0.00000 -0.00000 -0.00000 -0.00000 2.06965 A61 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619 A62 2.12735 0.00000 -0.00000 0.00000 -0.00000 2.12735 A63 2.12710 -0.00000 0.00000 0.00000 0.00000 2.12710 A64 2.08268 -0.00000 -0.00000 -0.00000 -0.00000 2.08268 A65 2.07340 0.00000 0.00000 -0.00000 -0.00000 2.07340 A66 2.00426 -0.00000 -0.00000 0.00000 -0.00000 2.00426 A67 2.12249 0.00000 0.00000 -0.00000 -0.00000 2.12249 A68 2.15643 0.00000 0.00000 0.00000 0.00000 2.15643 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A71 2.07382 -0.00000 -0.00000 -0.00000 -0.00000 2.07382 A72 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A73 2.07087 0.00000 -0.00000 -0.00000 -0.00000 2.07087 A74 2.10384 -0.00000 -0.00000 0.00000 0.00000 2.10384 A75 2.09194 -0.00000 -0.00000 0.00000 -0.00000 2.09194 A76 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A77 2.09006 -0.00000 -0.00000 -0.00000 -0.00000 2.09006 A78 2.09260 -0.00000 -0.00000 0.00000 0.00000 2.09260 A79 2.10079 0.00000 0.00000 -0.00000 -0.00000 2.10079 A80 2.08980 -0.00000 -0.00000 0.00000 -0.00000 2.08980 A81 2.09058 -0.00000 -0.00000 0.00000 -0.00000 2.09058 A82 2.09473 0.00000 0.00000 -0.00000 -0.00000 2.09473 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 A85 3.14116 -0.00000 0.00000 -0.00000 0.00000 3.14116 D1 0.00641 -0.00000 -0.00001 0.00000 -0.00001 0.00640 D2 3.12694 -0.00000 -0.00000 0.00000 0.00000 3.12694 D3 -0.00466 0.00000 0.00001 -0.00000 0.00001 -0.00466 D4 3.13228 0.00000 0.00000 0.00000 0.00001 3.13229 D5 -2.79238 0.00000 0.00000 0.00000 0.00000 -2.79237 D6 -0.71241 -0.00000 0.00000 0.00000 0.00000 -0.71241 D7 1.41114 -0.00000 0.00000 0.00000 0.00000 1.41115 D8 3.10118 -0.00000 -0.00000 0.00001 0.00000 3.10118 D9 0.00208 -0.00000 -0.00001 0.00000 -0.00001 0.00207 D10 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0.00000 3.13837 D101 -3.13561 0.00000 -0.00000 -0.00000 -0.00000 -3.13561 D102 0.01473 -0.00000 -0.00000 -0.00000 -0.00000 0.01472 D103 0.00511 0.00000 -0.00000 -0.00000 -0.00000 0.00511 D104 -3.12773 0.00000 -0.00000 -0.00000 -0.00000 -3.12773 D105 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D106 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D108 3.13932 -0.00000 -0.00000 0.00000 0.00000 3.13932 D109 -0.00249 -0.00000 -0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D111 3.13049 -0.00000 0.00000 0.00000 0.00000 3.13049 D112 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D113 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D114 -3.13964 -0.00000 -0.00000 -0.00000 -0.00000 -3.13964 D115 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D116 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.14094 0.00000 0.00000 -0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 0.00000 0.00000 0.00000 3.13648 D120 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D121 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 D122 -3.14141 0.00000 -0.00000 0.00000 -0.00000 -3.14141 D123 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.837017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740235 -1.726763 2.571920 2 9 0 -3.562974 -1.071731 1.753735 3 9 0 -7.004201 -1.083814 -1.411471 4 8 0 -0.860883 0.258418 -1.269423 5 7 0 -2.103427 2.031829 0.710573 6 7 0 1.541890 -1.033031 0.241342 7 7 0 -1.798949 2.729491 -0.403101 8 7 0 -3.482854 3.731130 0.711415 9 7 0 8.620901 0.986247 -1.665571 10 6 0 -1.547674 -0.221136 -0.144947 11 6 0 -0.889171 -1.576774 0.259120 12 6 0 -1.407266 0.798712 1.007966 13 6 0 -3.027269 -0.455959 -0.471873 14 6 0 -0.801486 -2.524477 -0.938181 15 6 0 0.471837 -1.400777 0.874590 16 6 0 -3.961822 -0.867180 0.478001 17 6 0 -3.505999 -0.269877 -1.770077 18 6 0 2.641007 -0.979588 1.066895 19 6 0 -5.299325 -1.084661 0.194722 20 6 0 -4.839778 -0.476101 -2.105822 21 6 0 -3.110385 2.639885 1.357014 22 6 0 2.392174 -1.322905 2.372477 23 6 0 -5.716766 -0.880289 -1.111840 24 6 0 3.933569 -0.568407 0.501222 25 6 0 -2.655831 3.736682 -0.357996 26 6 0 5.117441 -0.612685 1.250868 27 6 0 3.990425 -0.117254 -0.824686 28 6 0 6.322793 -0.213550 0.698934 29 6 0 5.191543 0.283496 -1.386919 30 6 0 6.367415 0.238953 -0.627045 31 6 0 7.609975 0.651038 -1.200492 32 1 0 -1.538716 -2.019654 1.021242 33 1 0 -0.345881 1.022457 1.144149 34 1 0 -1.815360 0.405583 1.939286 35 1 0 -0.137766 -2.106997 -1.696585 36 1 0 -1.789401 -2.680581 -1.379136 37 1 0 -0.406972 -3.493563 -0.621809 38 1 0 -1.036872 1.216791 -1.329825 39 1 0 -2.794857 0.038107 -2.528391 40 1 0 -5.988623 -1.401946 0.967928 41 1 0 -5.200537 -0.328852 -3.117445 42 1 0 -3.527652 2.261449 2.279965 43 1 0 3.074633 -1.355186 3.209615 44 1 0 -2.674794 4.499367 -1.124217 45 1 0 5.104008 -0.969918 2.275542 46 1 0 3.073667 -0.085989 -1.403051 47 1 0 7.234539 -0.252345 1.285471 48 1 0 5.227034 0.633171 -2.413317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429007 0.000000 3 F 8.732531 4.675545 0.000000 4 O 4.610905 4.267326 6.289843 0.000000 5 N 5.067351 3.584765 6.182871 2.934159 0.000000 6 N 2.560373 5.324328 8.704600 3.118264 4.785592 7 N 5.929284 4.713068 6.530908 2.781489 1.348967 8 N 7.147346 4.915315 6.331684 4.781022 2.188708 9 N 9.349954 12.820831 15.763678 9.517925 11.034062 10 C 3.857825 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104539 6.358261 2.388551 3.834090 12 C 3.665479 2.949882 6.381479 2.403529 1.446949 13 C 5.007366 2.370545 4.134372 2.416537 2.905298 14 C 3.915873 4.121007 6.385389 2.803169 5.017307 15 C 1.749067 4.142568 7.824174 3.020905 4.294377 16 C 5.218498 1.352190 3.587912 3.733133 3.451373 17 C 6.245475 3.614341 3.609503 2.743426 3.663152 18 C 2.536987 6.242565 9.959077 4.387970 5.630743 19 C 6.522243 2.333582 2.342320 4.862854 4.493593 20 C 7.387961 4.108672 2.352906 4.131668 4.659336 21 C 5.947343 3.760095 6.057413 4.198787 1.342230 22 C 1.712244 5.992471 10.132488 5.132874 5.850350 23 C 7.481943 3.589845 1.337420 4.990098 4.985764 24 C 3.978312 7.617104 11.115704 5.177412 6.576502 25 C 7.068727 5.329460 6.576878 4.018813 2.086508 26 C 4.705983 8.707077 12.419510 6.546071 7.708846 27 C 4.969023 8.038228 11.052618 4.886114 6.641582 28 C 6.079707 9.978850 13.521093 7.463403 8.720267 29 C 6.287105 9.399037 12.272177 6.053619 7.789270 30 C 6.764804 10.295563 13.459761 7.256813 8.761210 31 C 8.190138 11.684613 14.718301 8.480233 9.995446 32 H 2.772004 2.352174 6.055198 3.300942 4.102430 33 H 3.282741 3.886760 7.436451 2.583469 2.072629 34 H 3.387948 2.295874 6.353736 3.350895 2.058493 35 H 4.374426 4.970768 6.948103 2.510091 5.175724 36 H 4.787450 3.943202 5.453884 3.084136 5.164524 37 H 3.825909 4.633447 7.067807 3.834423 5.931539 38 H 5.200599 4.596396 6.395973 0.976268 2.442346 39 H 6.451730 4.489805 4.497199 2.318144 3.865733 40 H 6.925014 2.571052 2.606559 5.835774 5.191511 41 H 8.343609 5.192482 2.594902 4.753175 5.460644 42 H 5.848583 3.374648 6.074857 4.870517 2.131697 43 H 2.448292 6.801305 11.091032 6.176875 6.673034 44 H 8.005533 6.333135 7.070940 4.614868 3.127565 45 H 4.438825 8.683273 12.657637 7.046667 7.962835 46 H 4.892590 7.414983 10.127149 3.951855 5.979537 47 H 6.782687 10.838678 14.515735 8.504365 9.630451 48 H 7.110080 9.875993 12.391725 6.205778 8.090155 6 7 8 9 10 6 N 0.000000 7 N 5.072779 0.000000 8 N 6.940191 2.254099 0.000000 9 N 7.604353 10.639831 12.636666 0.000000 10 C 3.217732 2.972538 4.483156 10.352293 0.000000 11 C 2.491191 4.450860 5.924999 10.035685 1.560337 12 C 3.555351 2.423311 3.604869 10.380130 1.545644 13 C 4.660355 3.414762 4.374865 11.797658 1.533371 14 C 3.017796 5.374517 7.003108 10.081451 2.547822 15 C 1.296632 4.883450 6.480948 8.863269 2.551360 16 C 5.511294 4.288404 4.629077 12.897868 2.575567 17 C 5.487203 3.711988 4.708121 12.192230 2.545282 18 C 1.375665 5.969202 7.734269 6.862216 4.425931 19 C 6.841569 5.211314 5.172851 14.195846 3.864705 20 C 6.822392 4.735158 5.242029 13.547035 3.840311 21 C 6.031476 2.196794 1.321494 12.226758 3.589345 22 C 2.312736 6.456877 7.925803 7.773998 4.803512 23 C 7.385291 5.374208 5.438732 14.469252 4.330207 24 C 2.450213 6.675006 8.575169 5.392867 5.530114 25 C 6.382024 1.323146 1.351902 11.680724 4.115547 26 C 3.739037 7.857621 9.650119 4.830780 6.820950 27 C 2.823187 6.465179 8.545149 4.833850 5.580625 28 C 4.872163 8.708540 10.569360 3.508803 7.915582 29 C 4.207664 7.471129 9.567358 3.511695 6.871258 30 C 5.065346 8.540635 10.536346 2.591367 7.943093 31 C 6.460389 9.668695 11.670185 1.162168 9.259449 32 H 3.327432 4.964963 6.078419 10.930335 2.143536 33 H 2.933219 2.723850 4.167105 9.396755 2.156988 34 H 4.027872 3.299636 3.917584 11.056568 2.192821 35 H 2.780325 5.274870 7.146454 9.288884 2.819910 36 H 4.054364 5.497419 6.953289 11.040926 2.762340 37 H 3.255351 6.380583 7.964592 10.132157 3.498196 38 H 3.765671 1.930762 4.058496 9.666357 1.931964 39 H 5.256057 3.571028 4.960656 11.487513 2.702495 40 H 7.574474 6.041677 5.717792 15.035856 4.728089 41 H 7.565556 5.319016 5.839012 13.959569 4.710706 42 H 6.380426 3.225883 2.149958 12.836694 3.995465 43 H 3.356148 7.313557 8.666732 7.746666 5.822790 44 H 7.088908 2.102278 2.147719 11.841782 4.951012 45 H 4.102516 8.277172 9.913655 5.632716 7.117887 46 H 2.438700 5.715699 7.875870 5.656007 4.791438 47 H 5.840028 9.661601 11.448149 3.487801 8.897996 48 H 4.837740 7.602629 9.758251 3.493153 7.195277 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529497 3.898467 3.074138 0.000000 15 C 1.504035 2.895958 3.866444 2.483987 0.000000 16 C 3.161109 3.095451 1.394543 3.839261 4.483229 17 C 3.559973 3.641989 1.396117 3.617964 4.908806 18 C 3.670326 4.422029 5.896724 4.272911 2.218035 19 C 4.437993 4.399612 2.449868 4.856655 5.819662 20 C 4.734103 4.806554 2.440365 4.676220 6.160449 21 C 4.890744 2.532265 3.596663 6.104881 5.421439 22 C 3.911260 4.560580 6.181609 4.754334 2.436683 23 C 5.066586 5.087673 2.796963 5.185893 6.520400 24 C 4.932975 5.536273 7.029426 5.321545 3.579921 25 C 5.633360 3.472238 4.210603 6.555710 6.139631 26 C 6.163799 6.680033 8.326386 6.593980 4.726976 27 C 5.207235 5.773446 7.034716 5.363769 4.112837 28 C 7.352839 7.802178 9.426198 7.666542 5.972775 29 C 6.568495 7.038835 8.302589 6.633436 5.497892 30 C 7.532609 7.964437 9.421628 7.689375 6.300909 31 C 8.906689 9.284920 10.719483 8.994742 7.711610 32 H 1.094934 2.821461 2.624943 2.153531 2.108753 33 H 2.799007 1.093227 3.462237 4.138166 2.571651 34 H 2.758718 1.090160 2.832785 4.230013 3.102868 35 H 2.161141 4.167658 3.546135 1.090867 2.735197 36 H 2.170873 4.236716 2.702663 1.093063 3.439531 37 H 2.163939 4.698976 4.014409 1.093096 2.718688 38 H 3.217230 2.403591 2.737856 3.769069 3.739961 39 H 3.742954 3.874242 2.127765 3.615126 4.931730 40 H 5.151444 5.082650 3.426008 5.639124 6.461134 41 H 5.616617 5.716583 3.426120 5.377882 7.018632 42 H 5.077140 2.872911 3.899654 6.379148 5.602044 43 H 4.946338 5.438194 7.182978 5.796184 3.496994 44 H 6.482405 4.455074 5.010494 7.271746 6.979128 45 H 6.352356 6.865238 8.598263 6.900690 4.858530 46 H 4.548553 5.164732 6.182669 4.602079 3.699437 47 H 8.294708 8.709910 10.413186 8.642043 6.871816 48 H 7.030914 7.466359 8.549207 6.963463 6.128554 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629991 6.807186 0.000000 19 C 1.384363 2.782145 7.988780 0.000000 20 C 2.756790 1.390762 8.141362 2.423641 0.000000 21 C 3.714447 4.289746 6.801711 4.473771 4.969044 22 C 6.646050 7.284097 1.372708 7.997408 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901076 7.784285 1.469617 9.252394 9.152968 25 C 4.857989 4.332352 7.233949 5.526202 5.056883 26 C 9.115651 9.143705 2.510216 10.480802 10.508674 27 C 8.093059 7.557343 2.478433 9.395453 8.929869 28 C 10.307732 10.134315 3.778592 11.665620 11.512540 29 C 9.412017 8.723547 3.757901 10.697278 10.085693 30 C 10.446903 9.952373 4.270877 11.770305 11.326926 31 C 11.791048 11.168590 5.700056 13.099974 12.533412 32 H 2.737653 3.837106 4.307425 3.962263 4.801885 33 H 4.133946 4.488785 3.596617 5.466074 5.744832 34 H 2.891813 4.132055 4.747523 4.171612 5.127121 35 H 4.570489 3.837370 4.077922 5.591414 4.993617 36 H 3.384788 2.985135 5.339004 4.164560 3.833093 37 H 4.554605 4.616778 4.296739 5.514042 5.563914 38 H 4.020758 2.915577 4.908681 5.078330 4.234400 39 H 3.349589 1.084259 6.596242 3.866306 2.150506 40 H 2.152655 3.865446 8.640526 1.083350 3.409542 41 H 3.840761 2.165719 8.911901 3.398744 1.084071 42 H 3.636468 4.776078 7.073063 4.322443 5.333946 43 H 7.563832 8.323457 2.218187 8.904265 9.574161 44 H 5.746597 4.884028 7.942146 6.309449 5.514162 45 H 9.242888 9.538832 2.743591 10.610011 10.877458 46 H 7.324392 6.592459 2.662020 8.582379 7.954161 47 H 11.242265 11.166729 4.655877 12.608737 12.543527 48 H 9.749146 8.803131 4.626057 10.979848 10.132410 21 22 23 24 25 21 C 0.000000 22 C 6.856605 0.000000 23 C 5.027930 8.836927 0.000000 24 C 7.787349 2.539048 9.789188 0.000000 25 C 2.085868 7.650965 5.590530 7.917843 0.000000 26 C 8.848028 3.031418 11.092070 1.401956 9.051475 27 C 7.923581 3.772248 9.741367 1.401714 7.696970 28 C 9.877247 4.413749 12.193212 2.423510 9.865958 29 C 9.055592 4.954800 10.973662 2.423491 8.635071 30 C 9.976456 5.219107 12.145582 2.801503 9.681192 31 C 11.199218 6.624803 13.414725 4.230702 10.752571 32 H 4.928913 4.214640 4.827452 5.685283 6.023757 33 H 3.209964 3.808734 6.128322 4.610629 3.867729 34 H 2.647307 4.569318 5.117011 6.005570 4.132810 35 H 6.379171 4.855168 5.742123 4.875795 6.502389 36 H 6.126897 5.779572 4.328590 6.383527 6.555508 37 H 6.988803 4.638181 5.938286 5.353320 7.576504 38 H 3.680184 5.649376 5.132900 5.589718 3.148862 39 H 4.686702 7.264720 3.374555 7.403927 4.290618 40 H 4.977151 8.498044 2.161357 9.968074 6.266663 41 H 5.762197 9.422136 2.143135 9.827718 5.533412 42 H 1.081279 6.921018 5.115377 8.175685 3.145668 43 H 7.592573 1.080552 9.807609 2.948252 8.455364 44 H 3.131122 8.473482 6.180166 8.484978 1.081269 45 H 9.019459 2.736428 11.338939 2.163181 9.450012 46 H 7.300058 4.031006 8.831049 2.144392 6.966499 47 H 10.741861 5.077025 13.186270 3.407542 10.790401 48 H 9.367757 5.896312 11.124350 3.407547 8.717551 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807107 6.131719 8.072745 7.510002 8.386004 33 H 5.703767 4.896815 6.796848 6.133142 6.987085 34 H 7.040917 6.451359 8.255382 7.757270 8.577390 35 H 6.207869 4.664895 7.145801 5.849092 6.997483 36 H 7.674475 6.347003 8.729966 7.584154 8.696147 37 H 6.505806 5.547767 7.602143 6.796685 7.734599 38 H 6.919720 5.225759 7.767007 6.298210 7.501569 39 H 8.792655 6.997628 9.675252 8.071292 9.359631 40 H 11.137667 10.219848 12.371564 11.549118 12.566151 41 H 11.208184 9.474983 12.139406 10.552963 11.846604 42 H 9.168277 8.474583 10.278937 9.663472 10.509688 43 H 2.925929 4.318187 4.261150 5.319277 5.301288 44 H 9.617330 8.113449 10.319498 8.928709 10.007990 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302466 3.269924 0.000000 34 H 9.937575 2.607894 1.781051 0.000000 35 H 8.238954 3.058901 4.231615 4.727255 0.000000 36 H 9.973960 2.502296 4.707781 4.531778 1.776983 37 H 9.043452 2.480498 4.849410 4.872998 1.774874 38 H 8.666301 4.031617 2.576001 3.457049 3.462726 39 H 10.507118 4.290940 4.522608 4.588529 3.514756 40 H 13.922595 4.492892 6.144047 4.650464 6.467554 41 H 12.990155 5.778969 6.599614 6.129384 5.550883 42 H 11.779378 4.885498 3.598450 2.547988 6.810844 43 H 6.636514 5.149124 4.649650 5.350334 5.912320 44 H 10.981436 6.956386 4.760066 5.184858 7.099871 45 H 4.581505 6.841125 5.911929 7.062770 6.674349 46 H 4.600254 5.557907 4.405700 5.942680 3.805776 47 H 2.671529 8.953391 7.688164 9.097308 8.165983 48 H 2.673887 8.037976 6.623027 8.282045 6.066573 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969664 4.804736 0.000000 39 H 3.118171 4.670090 2.432358 0.000000 40 H 4.977658 6.169032 6.054526 4.949560 0.000000 41 H 4.493128 6.262736 4.787557 2.503785 4.296846 42 H 6.390164 7.160942 4.508423 5.347946 4.604159 43 H 6.817048 5.601254 6.642744 8.325677 9.336485 44 H 7.238823 8.323603 3.674285 4.678564 7.084068 45 H 7.987623 6.718208 7.449213 9.299783 11.177789 46 H 5.511978 4.933228 4.312671 5.976735 9.459301 47 H 9.717405 8.516801 8.798544 10.733997 13.276838 48 H 7.828208 7.209816 6.383658 8.044755 11.889721 41 42 43 44 45 41 H 0.000000 42 H 6.216127 0.000000 43 H 10.467258 7.585147 0.000000 44 H 5.802071 4.162224 9.279752 0.000000 45 H 11.648130 9.216686 2.267000 10.098575 0.000000 46 H 8.453436 7.915332 4.784094 7.358535 4.293678 47 H 13.191764 11.096528 4.714171 11.250789 2.456484 48 H 10.495500 10.065919 6.340644 8.890902 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757726 0.0628116 0.0598202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.1740276922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-16243.chk" B after Tr= -0.000000 -0.000002 0.000002 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. 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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3472 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2358 2250. Error on total polarization charges = 0.00511 SCF Done: E(RPBE1PBE) = -1793.74036887 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 0.000000165 -0.000000916 -0.000000558 2 9 0.000000090 -0.000000910 -0.000000220 3 9 0.000000006 0.000000118 -0.000000291 4 8 0.000000057 0.000000454 0.000000252 5 7 -0.000000018 -0.000000332 0.000000880 6 7 -0.000000007 -0.000000190 -0.000000396 7 7 -0.000000166 0.000000122 0.000001318 8 7 -0.000000154 -0.000000432 0.000001594 9 7 -0.000000175 0.000001097 0.000000309 10 6 -0.000000090 -0.000000045 0.000000003 11 6 0.000000114 -0.000000216 -0.000000576 12 6 -0.000000062 -0.000000592 0.000000394 13 6 0.000000004 -0.000000008 -0.000000070 14 6 0.000000059 0.000000381 -0.000000895 15 6 0.000000080 -0.000000135 -0.000000596 16 6 0.000000120 -0.000000324 -0.000000430 17 6 0.000000006 0.000000435 0.000000031 18 6 0.000000124 -0.000000219 -0.000000348 19 6 -0.000000059 -0.000000407 -0.000000373 20 6 0.000000031 0.000000530 -0.000000100 21 6 -0.000000224 -0.000000775 0.000000971 22 6 0.000000024 -0.000000766 -0.000000524 23 6 0.000000067 0.000000062 -0.000000039 24 6 -0.000000028 0.000000017 -0.000000282 25 6 -0.000000293 -0.000000080 0.000001327 26 6 0.000000095 -0.000000195 -0.000000271 27 6 -0.000000005 0.000000577 -0.000000073 28 6 0.000000047 0.000000104 -0.000000232 29 6 -0.000000056 0.000000837 0.000000051 30 6 -0.000000083 0.000000569 0.000000108 31 6 0.000000100 0.000000964 0.000000092 32 1 0.000000191 -0.000000504 -0.000000668 33 1 -0.000000059 -0.000000454 0.000000393 34 1 0.000000049 -0.000000812 0.000000236 35 1 0.000000078 0.000000616 -0.000000777 36 1 0.000000139 0.000000396 -0.000000961 37 1 0.000000211 0.000000186 -0.000001301 38 1 -0.000000108 0.000000441 0.000000469 39 1 -0.000000078 0.000000799 0.000000084 40 1 0.000000113 -0.000000716 -0.000000390 41 1 -0.000000039 0.000000880 -0.000000011 42 1 -0.000000082 -0.000001088 0.000000949 43 1 0.000000130 -0.000001050 -0.000000506 44 1 -0.000000307 0.000000296 0.000001805 45 1 0.000000094 -0.000000586 -0.000000374 46 1 -0.000000029 0.000000730 -0.000000044 47 1 0.000000016 -0.000000088 -0.000000160 48 1 -0.000000089 0.000001231 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001805 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000034 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= -2.27D-11 DEPred=-2.84D-11 R= 8.01D-01 Trust test= 8.01D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00234 0.00301 0.00374 0.00397 0.00563 Eigenvalues --- 0.00633 0.00962 0.01309 0.01506 0.01697 Eigenvalues --- 0.01825 0.01975 0.02023 0.02068 0.02082 Eigenvalues --- 0.02137 0.02146 0.02174 0.02176 0.02189 Eigenvalues --- 0.02206 0.02211 0.02221 0.02239 0.02251 Eigenvalues --- 0.02269 0.02276 0.02298 0.02455 0.02493 Eigenvalues --- 0.02519 0.02611 0.02888 0.03187 0.03917 Eigenvalues --- 0.04912 0.04949 0.05388 0.05584 0.05641 Eigenvalues --- 0.05719 0.05890 0.06115 0.06654 0.06768 Eigenvalues --- 0.07293 0.08263 0.08429 0.09436 0.12525 Eigenvalues --- 0.14796 0.15060 0.15374 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16039 0.16064 0.16204 0.16841 0.17357 Eigenvalues --- 0.17864 0.18857 0.21241 0.22045 0.22357 Eigenvalues --- 0.22716 0.23157 0.23311 0.24050 0.24236 Eigenvalues --- 0.24549 0.24823 0.24847 0.25000 0.25128 Eigenvalues --- 0.25603 0.25736 0.25869 0.26912 0.27823 Eigenvalues --- 0.28433 0.28865 0.29501 0.31332 0.31962 Eigenvalues --- 0.32427 0.33135 0.34110 0.34458 0.34512 Eigenvalues --- 0.34546 0.34669 0.34849 0.35331 0.35377 Eigenvalues --- 0.35414 0.35428 0.35486 0.35526 0.35589 Eigenvalues --- 0.35627 0.35751 0.35959 0.36023 0.36067 Eigenvalues --- 0.36484 0.41203 0.42100 0.42512 0.42579 Eigenvalues --- 0.43110 0.44556 0.45487 0.45613 0.46469 Eigenvalues --- 0.46760 0.47187 0.47604 0.47747 0.47871 Eigenvalues --- 0.49080 0.49436 0.50086 0.51816 0.52805 Eigenvalues --- 0.53757 0.54306 0.56629 0.57371 0.61984 Eigenvalues --- 0.64165 0.67157 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-2.63078746D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34390882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00000 0.00000 0.00000 0.00000 3.30526 R2 3.23567 -0.00000 0.00000 -0.00000 -0.00000 3.23567 R3 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R4 2.52736 0.00000 0.00000 0.00000 0.00000 2.52736 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.84488 0.00000 0.00000 -0.00000 -0.00000 1.84488 R7 2.54918 -0.00000 0.00000 -0.00000 -0.00000 2.54918 R8 2.73434 0.00000 0.00000 -0.00000 -0.00000 2.73434 R9 2.53645 -0.00000 0.00000 0.00000 0.00000 2.53645 R10 2.45028 -0.00000 0.00000 -0.00000 -0.00000 2.45028 R11 2.59963 0.00000 0.00000 0.00000 0.00000 2.59963 R12 2.50038 0.00000 0.00000 -0.00000 -0.00000 2.50038 R13 2.49726 0.00000 0.00000 -0.00000 -0.00000 2.49726 R14 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R15 2.19618 -0.00000 0.00000 -0.00000 -0.00000 2.19618 R16 2.94861 -0.00000 0.00000 0.00000 0.00000 2.94861 R17 2.92084 0.00000 0.00000 0.00000 0.00000 2.92084 R18 2.89765 0.00000 0.00000 -0.00000 -0.00000 2.89765 R19 2.89033 0.00000 0.00000 -0.00000 -0.00000 2.89033 R20 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R21 2.06913 -0.00000 0.00000 0.00000 0.00000 2.06913 R22 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R23 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 R24 2.63531 -0.00000 0.00000 -0.00000 -0.00000 2.63530 R25 2.63828 -0.00000 0.00000 0.00000 0.00000 2.63828 R26 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.61607 0.00000 0.00000 0.00000 0.00000 2.61607 R30 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R31 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R32 2.59404 0.00000 0.00000 -0.00000 -0.00000 2.59404 R33 2.77717 0.00000 0.00000 -0.00000 -0.00000 2.77717 R34 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R35 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R36 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R37 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R38 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R39 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R40 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R41 2.64886 0.00000 0.00000 -0.00000 -0.00000 2.64886 R42 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R43 2.61631 0.00000 0.00000 0.00000 0.00000 2.61631 R44 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R45 2.61807 0.00000 0.00000 -0.00000 -0.00000 2.61807 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R47 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R48 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R49 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R50 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R51 2.70080 0.00000 0.00000 0.00000 0.00000 2.70080 A1 1.56185 -0.00000 0.00000 -0.00000 -0.00000 1.56185 A2 1.87241 0.00000 0.00000 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0.01472 -0.00000 0.00000 0.00000 0.00000 0.01473 D103 0.00511 -0.00000 0.00000 0.00000 0.00000 0.00511 D104 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D105 3.13649 0.00000 0.00000 -0.00000 -0.00000 3.13649 D106 -0.00312 0.00000 0.00000 -0.00000 -0.00000 -0.00312 D107 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D108 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13932 D109 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D110 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D111 3.13049 0.00000 0.00000 -0.00000 -0.00000 3.13049 D112 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D113 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D114 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D115 3.14036 0.00000 0.00000 0.00000 0.00000 3.14037 D116 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13648 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D120 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D121 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 D122 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 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 0.000037 0.000004 NO Predicted change in Energy=-1.746696D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7491 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7122 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3522 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3374 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4022 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9763 -DE/DX = 0.0 ! ! R7 R(5,7) 1.349 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4469 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3422 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2966 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3757 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3231 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3215 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3519 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1622 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5603 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5456 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5334 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5295 -DE/DX = 0.0 ! ! R20 R(11,15) 1.504 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0949 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0932 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0902 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3945 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3961 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0909 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0931 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0931 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3844 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3908 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0843 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3727 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4696 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3868 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0833 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3858 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0841 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0813 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0806 -DE/DX = 0.0 ! ! R40 R(24,26) 1.402 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4017 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0813 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3845 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0852 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3854 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0844 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4018 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0848 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4007 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0849 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4292 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4873 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.2811 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1217 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4297 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3931 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.166 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6719 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.5576 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.3437 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.1489 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.7334 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9842 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.2316 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.3489 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0884 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.7181 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.3384 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.9355 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.1629 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.4165 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.4259 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.5598 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.626 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.4305 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4251 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.3189 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.1329 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.5785 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2875 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.9977 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.6384 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.0871 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.9108 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.7181 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.4419 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.5879 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.9413 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.4586 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3117 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.0181 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6702 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2468 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.5999 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.1513 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5961 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8549 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.5482 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.4173 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9768 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6059 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4896 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.62 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.8904 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.5026 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8234 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6728 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1612 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.8006 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0376 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5822 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.5296 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.8881 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.8739 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.329 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.7971 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8354 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6096 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5542 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8578 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3191 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8213 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8065 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.6523 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.541 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8596 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3887 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7514 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.897 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3664 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7365 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.7813 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.0194 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1992 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9372 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.975 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3667 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 179.1606 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.267 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.4666 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -159.9916 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -40.8182 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.8524 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 177.6842 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.1188 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.0987 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.2428 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -179.5383 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 119.8861 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -120.7724 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -2.5535 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.4252 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.9488 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -177.66 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 2.7141 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3557 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -179.0856 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.145 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5427 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.2242 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.9125 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.5203 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.8716 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4694 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8491 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -51.7647 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.1274 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.4286 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.4004 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.5082 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.9358 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 68.3513 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.7566 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.3126 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 67.2224 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -52.1959 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -172.5515 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -175.2576 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 65.3241 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.0315 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -54.6807 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.099 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 65.5454 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -176.6412 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.7705 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 65.3479 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.2404 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -55.6787 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.733 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.4018 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9701 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.8158 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.0608 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.5673 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.7216 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.6489 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.9791 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.8666 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.6808 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -70.6763 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.7926 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.8503 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.1246 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 172.5182 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.1 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.8848 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.7046 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2801 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.8338 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.3462 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2184 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2692 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8561 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1576 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.129 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8573 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0139 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9799 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.461 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.5051 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1333 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.5721 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.7929 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0876 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -173.8596 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 6.1903 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 6.4938 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -173.4563 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9902 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0965 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0236 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9173 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9558 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1515 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0776 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8151 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.6575 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.8438 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.2929 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.2058 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.7077 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.1786 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.244 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.8697 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1424 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9092 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.3636 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.4032 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0455 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8883 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9297 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0042 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.061 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9623 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.7073 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.194 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1092 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9897 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9566 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0555 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740235 -1.726763 2.571920 2 9 0 -3.562974 -1.071731 1.753735 3 9 0 -7.004201 -1.083814 -1.411471 4 8 0 -0.860883 0.258418 -1.269423 5 7 0 -2.103427 2.031829 0.710573 6 7 0 1.541890 -1.033031 0.241342 7 7 0 -1.798949 2.729491 -0.403101 8 7 0 -3.482854 3.731130 0.711415 9 7 0 8.620901 0.986247 -1.665571 10 6 0 -1.547674 -0.221136 -0.144947 11 6 0 -0.889171 -1.576774 0.259120 12 6 0 -1.407266 0.798712 1.007966 13 6 0 -3.027269 -0.455959 -0.471873 14 6 0 -0.801486 -2.524477 -0.938181 15 6 0 0.471837 -1.400777 0.874590 16 6 0 -3.961822 -0.867180 0.478001 17 6 0 -3.505999 -0.269877 -1.770077 18 6 0 2.641007 -0.979588 1.066895 19 6 0 -5.299325 -1.084661 0.194722 20 6 0 -4.839778 -0.476101 -2.105822 21 6 0 -3.110385 2.639885 1.357014 22 6 0 2.392174 -1.322905 2.372477 23 6 0 -5.716766 -0.880289 -1.111840 24 6 0 3.933569 -0.568407 0.501222 25 6 0 -2.655831 3.736682 -0.357996 26 6 0 5.117441 -0.612685 1.250868 27 6 0 3.990425 -0.117254 -0.824686 28 6 0 6.322793 -0.213550 0.698934 29 6 0 5.191543 0.283496 -1.386919 30 6 0 6.367415 0.238953 -0.627045 31 6 0 7.609975 0.651038 -1.200492 32 1 0 -1.538716 -2.019654 1.021242 33 1 0 -0.345881 1.022457 1.144149 34 1 0 -1.815360 0.405583 1.939286 35 1 0 -0.137766 -2.106997 -1.696585 36 1 0 -1.789401 -2.680581 -1.379136 37 1 0 -0.406972 -3.493563 -0.621809 38 1 0 -1.036872 1.216791 -1.329825 39 1 0 -2.794857 0.038107 -2.528391 40 1 0 -5.988623 -1.401946 0.967928 41 1 0 -5.200537 -0.328852 -3.117445 42 1 0 -3.527652 2.261449 2.279965 43 1 0 3.074633 -1.355186 3.209615 44 1 0 -2.674794 4.499367 -1.124217 45 1 0 5.104008 -0.969918 2.275542 46 1 0 3.073667 -0.085989 -1.403051 47 1 0 7.234539 -0.252345 1.285471 48 1 0 5.227034 0.633171 -2.413317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429007 0.000000 3 F 8.732531 4.675545 0.000000 4 O 4.610905 4.267326 6.289843 0.000000 5 N 5.067351 3.584765 6.182871 2.934159 0.000000 6 N 2.560373 5.324328 8.704600 3.118264 4.785592 7 N 5.929284 4.713068 6.530908 2.781489 1.348967 8 N 7.147346 4.915315 6.331684 4.781022 2.188708 9 N 9.349954 12.820831 15.763678 9.517925 11.034062 10 C 3.857825 2.896539 5.667627 1.402176 2.473182 11 C 2.833109 3.104539 6.358261 2.388551 3.834090 12 C 3.665479 2.949882 6.381479 2.403529 1.446949 13 C 5.007366 2.370545 4.134372 2.416537 2.905298 14 C 3.915873 4.121007 6.385389 2.803169 5.017307 15 C 1.749067 4.142568 7.824174 3.020905 4.294377 16 C 5.218498 1.352190 3.587912 3.733133 3.451373 17 C 6.245475 3.614341 3.609503 2.743426 3.663152 18 C 2.536987 6.242565 9.959077 4.387970 5.630743 19 C 6.522243 2.333582 2.342320 4.862854 4.493593 20 C 7.387961 4.108672 2.352906 4.131668 4.659336 21 C 5.947343 3.760095 6.057413 4.198787 1.342230 22 C 1.712244 5.992471 10.132488 5.132874 5.850350 23 C 7.481943 3.589845 1.337420 4.990098 4.985764 24 C 3.978312 7.617104 11.115704 5.177412 6.576502 25 C 7.068727 5.329460 6.576878 4.018813 2.086508 26 C 4.705983 8.707077 12.419510 6.546071 7.708846 27 C 4.969023 8.038228 11.052618 4.886114 6.641582 28 C 6.079707 9.978850 13.521093 7.463403 8.720267 29 C 6.287105 9.399037 12.272177 6.053619 7.789270 30 C 6.764804 10.295563 13.459761 7.256813 8.761210 31 C 8.190138 11.684613 14.718301 8.480233 9.995446 32 H 2.772004 2.352174 6.055198 3.300942 4.102430 33 H 3.282741 3.886760 7.436451 2.583469 2.072629 34 H 3.387948 2.295874 6.353736 3.350895 2.058493 35 H 4.374426 4.970768 6.948103 2.510091 5.175724 36 H 4.787450 3.943202 5.453884 3.084136 5.164524 37 H 3.825909 4.633447 7.067807 3.834423 5.931539 38 H 5.200599 4.596396 6.395973 0.976268 2.442346 39 H 6.451730 4.489805 4.497199 2.318144 3.865733 40 H 6.925014 2.571052 2.606559 5.835774 5.191511 41 H 8.343609 5.192482 2.594902 4.753175 5.460644 42 H 5.848583 3.374648 6.074857 4.870517 2.131697 43 H 2.448292 6.801305 11.091032 6.176875 6.673034 44 H 8.005533 6.333135 7.070940 4.614868 3.127565 45 H 4.438825 8.683273 12.657637 7.046667 7.962835 46 H 4.892590 7.414983 10.127149 3.951855 5.979537 47 H 6.782687 10.838678 14.515735 8.504365 9.630451 48 H 7.110080 9.875993 12.391725 6.205778 8.090155 6 7 8 9 10 6 N 0.000000 7 N 5.072779 0.000000 8 N 6.940191 2.254099 0.000000 9 N 7.604353 10.639831 12.636666 0.000000 10 C 3.217732 2.972538 4.483156 10.352293 0.000000 11 C 2.491191 4.450860 5.924999 10.035685 1.560337 12 C 3.555351 2.423311 3.604869 10.380130 1.545644 13 C 4.660355 3.414762 4.374865 11.797658 1.533371 14 C 3.017796 5.374517 7.003108 10.081451 2.547822 15 C 1.296632 4.883450 6.480948 8.863269 2.551360 16 C 5.511294 4.288404 4.629077 12.897868 2.575567 17 C 5.487203 3.711988 4.708121 12.192230 2.545282 18 C 1.375665 5.969202 7.734269 6.862216 4.425931 19 C 6.841569 5.211314 5.172851 14.195846 3.864705 20 C 6.822392 4.735158 5.242029 13.547035 3.840311 21 C 6.031476 2.196794 1.321494 12.226758 3.589345 22 C 2.312736 6.456877 7.925803 7.773998 4.803512 23 C 7.385291 5.374208 5.438732 14.469252 4.330207 24 C 2.450213 6.675006 8.575169 5.392867 5.530114 25 C 6.382024 1.323146 1.351902 11.680724 4.115547 26 C 3.739037 7.857621 9.650119 4.830780 6.820950 27 C 2.823187 6.465179 8.545149 4.833850 5.580625 28 C 4.872163 8.708540 10.569360 3.508803 7.915582 29 C 4.207664 7.471129 9.567358 3.511695 6.871258 30 C 5.065346 8.540635 10.536346 2.591367 7.943093 31 C 6.460389 9.668695 11.670185 1.162168 9.259449 32 H 3.327432 4.964963 6.078419 10.930335 2.143536 33 H 2.933219 2.723850 4.167105 9.396755 2.156988 34 H 4.027872 3.299636 3.917584 11.056568 2.192821 35 H 2.780325 5.274870 7.146454 9.288884 2.819910 36 H 4.054364 5.497419 6.953289 11.040926 2.762340 37 H 3.255351 6.380583 7.964592 10.132157 3.498196 38 H 3.765671 1.930762 4.058496 9.666357 1.931964 39 H 5.256057 3.571028 4.960656 11.487513 2.702495 40 H 7.574474 6.041677 5.717792 15.035856 4.728089 41 H 7.565556 5.319016 5.839012 13.959569 4.710706 42 H 6.380426 3.225883 2.149958 12.836694 3.995465 43 H 3.356148 7.313557 8.666732 7.746666 5.822790 44 H 7.088908 2.102278 2.147719 11.841782 4.951012 45 H 4.102516 8.277172 9.913655 5.632716 7.117887 46 H 2.438700 5.715699 7.875870 5.656007 4.791438 47 H 5.840028 9.661601 11.448149 3.487801 8.897996 48 H 4.837740 7.602629 9.758251 3.493153 7.195277 11 12 13 14 15 11 C 0.000000 12 C 2.544038 0.000000 13 C 2.522309 2.527555 0.000000 14 C 1.529497 3.898467 3.074138 0.000000 15 C 1.504035 2.895958 3.866444 2.483987 0.000000 16 C 3.161109 3.095451 1.394543 3.839261 4.483229 17 C 3.559973 3.641989 1.396117 3.617964 4.908806 18 C 3.670326 4.422029 5.896724 4.272911 2.218035 19 C 4.437993 4.399612 2.449868 4.856655 5.819662 20 C 4.734103 4.806554 2.440365 4.676220 6.160449 21 C 4.890744 2.532265 3.596663 6.104881 5.421439 22 C 3.911260 4.560580 6.181609 4.754334 2.436683 23 C 5.066586 5.087673 2.796963 5.185893 6.520400 24 C 4.932975 5.536273 7.029426 5.321545 3.579921 25 C 5.633360 3.472238 4.210603 6.555710 6.139631 26 C 6.163799 6.680033 8.326386 6.593980 4.726976 27 C 5.207235 5.773446 7.034716 5.363769 4.112837 28 C 7.352839 7.802178 9.426198 7.666542 5.972775 29 C 6.568495 7.038835 8.302589 6.633436 5.497892 30 C 7.532609 7.964437 9.421628 7.689375 6.300909 31 C 8.906689 9.284920 10.719483 8.994742 7.711610 32 H 1.094934 2.821461 2.624943 2.153531 2.108753 33 H 2.799007 1.093227 3.462237 4.138166 2.571651 34 H 2.758718 1.090160 2.832785 4.230013 3.102868 35 H 2.161141 4.167658 3.546135 1.090867 2.735197 36 H 2.170873 4.236716 2.702663 1.093063 3.439531 37 H 2.163939 4.698976 4.014409 1.093096 2.718688 38 H 3.217230 2.403591 2.737856 3.769069 3.739961 39 H 3.742954 3.874242 2.127765 3.615126 4.931730 40 H 5.151444 5.082650 3.426008 5.639124 6.461134 41 H 5.616617 5.716583 3.426120 5.377882 7.018632 42 H 5.077140 2.872911 3.899654 6.379148 5.602044 43 H 4.946338 5.438194 7.182978 5.796184 3.496994 44 H 6.482405 4.455074 5.010494 7.271746 6.979128 45 H 6.352356 6.865238 8.598263 6.900690 4.858530 46 H 4.548553 5.164732 6.182669 4.602079 3.699437 47 H 8.294708 8.709910 10.413186 8.642043 6.871816 48 H 7.030914 7.466359 8.549207 6.963463 6.128554 16 17 18 19 20 16 C 0.000000 17 C 2.370316 0.000000 18 C 6.629991 6.807186 0.000000 19 C 1.384363 2.782145 7.988780 0.000000 20 C 2.756790 1.390762 8.141362 2.423641 0.000000 21 C 3.714447 4.289746 6.801711 4.473771 4.969044 22 C 6.646050 7.284097 1.372708 7.997408 8.548296 23 C 2.368036 2.386078 8.637657 1.386769 1.385813 24 C 7.901076 7.784285 1.469617 9.252394 9.152968 25 C 4.857989 4.332352 7.233949 5.526202 5.056883 26 C 9.115651 9.143705 2.510216 10.480802 10.508674 27 C 8.093059 7.557343 2.478433 9.395453 8.929869 28 C 10.307732 10.134315 3.778592 11.665620 11.512540 29 C 9.412017 8.723547 3.757901 10.697278 10.085693 30 C 10.446903 9.952373 4.270877 11.770305 11.326926 31 C 11.791048 11.168590 5.700056 13.099974 12.533412 32 H 2.737653 3.837106 4.307425 3.962263 4.801885 33 H 4.133946 4.488785 3.596617 5.466074 5.744832 34 H 2.891813 4.132055 4.747523 4.171612 5.127121 35 H 4.570489 3.837370 4.077922 5.591414 4.993617 36 H 3.384788 2.985135 5.339004 4.164560 3.833093 37 H 4.554605 4.616778 4.296739 5.514042 5.563914 38 H 4.020758 2.915577 4.908681 5.078330 4.234400 39 H 3.349589 1.084259 6.596242 3.866306 2.150506 40 H 2.152655 3.865446 8.640526 1.083350 3.409542 41 H 3.840761 2.165719 8.911901 3.398744 1.084071 42 H 3.636468 4.776078 7.073063 4.322443 5.333946 43 H 7.563832 8.323457 2.218187 8.904265 9.574161 44 H 5.746597 4.884028 7.942146 6.309449 5.514162 45 H 9.242888 9.538832 2.743591 10.610011 10.877458 46 H 7.324392 6.592459 2.662020 8.582379 7.954161 47 H 11.242265 11.166729 4.655877 12.608737 12.543527 48 H 9.749146 8.803131 4.626057 10.979848 10.132410 21 22 23 24 25 21 C 0.000000 22 C 6.856605 0.000000 23 C 5.027930 8.836927 0.000000 24 C 7.787349 2.539048 9.789188 0.000000 25 C 2.085868 7.650965 5.590530 7.917843 0.000000 26 C 8.848028 3.031418 11.092070 1.401956 9.051475 27 C 7.923581 3.772248 9.741367 1.401714 7.696970 28 C 9.877247 4.413749 12.193212 2.423510 9.865958 29 C 9.055592 4.954800 10.973662 2.423491 8.635071 30 C 9.976456 5.219107 12.145582 2.801503 9.681192 31 C 11.199218 6.624803 13.414725 4.230702 10.752571 32 H 4.928913 4.214640 4.827452 5.685283 6.023757 33 H 3.209964 3.808734 6.128322 4.610629 3.867729 34 H 2.647307 4.569318 5.117011 6.005570 4.132810 35 H 6.379171 4.855168 5.742123 4.875795 6.502389 36 H 6.126897 5.779572 4.328590 6.383527 6.555508 37 H 6.988803 4.638181 5.938286 5.353320 7.576504 38 H 3.680184 5.649376 5.132900 5.589718 3.148862 39 H 4.686702 7.264720 3.374555 7.403927 4.290618 40 H 4.977151 8.498044 2.161357 9.968074 6.266663 41 H 5.762197 9.422136 2.143135 9.827718 5.533412 42 H 1.081279 6.921018 5.115377 8.175685 3.145668 43 H 7.592573 1.080552 9.807609 2.948252 8.455364 44 H 3.131122 8.473482 6.180166 8.484978 1.081269 45 H 9.019459 2.736428 11.338939 2.163181 9.450012 46 H 7.300058 4.031006 8.831049 2.144392 6.966499 47 H 10.741861 5.077025 13.186270 3.407542 10.790401 48 H 9.367757 5.896312 11.124350 3.407547 8.717551 26 27 28 29 30 26 C 0.000000 27 C 2.413201 0.000000 28 C 1.384491 2.787585 0.000000 29 C 2.786853 1.385421 2.424368 0.000000 30 C 2.411282 2.411644 1.401773 1.400738 0.000000 31 C 3.717377 3.719227 2.451973 2.453295 1.429200 32 H 6.807107 6.131719 8.072745 7.510002 8.386004 33 H 5.703767 4.896815 6.796848 6.133142 6.987085 34 H 7.040917 6.451359 8.255382 7.757270 8.577390 35 H 6.207869 4.664895 7.145801 5.849092 6.997483 36 H 7.674475 6.347003 8.729966 7.584154 8.696147 37 H 6.505806 5.547767 7.602143 6.796685 7.734599 38 H 6.919720 5.225759 7.767007 6.298210 7.501569 39 H 8.792655 6.997628 9.675252 8.071292 9.359631 40 H 11.137667 10.219848 12.371564 11.549118 12.566151 41 H 11.208184 9.474983 12.139406 10.552963 11.846604 42 H 9.168277 8.474583 10.278937 9.663472 10.509688 43 H 2.925929 4.318187 4.261150 5.319277 5.301288 44 H 9.617330 8.113449 10.319498 8.928709 10.007990 45 H 1.085243 3.402722 2.131484 3.871993 3.388595 46 H 3.390827 1.084403 3.871877 2.149925 3.399493 47 H 2.147824 3.872375 1.084810 3.406263 2.156617 48 H 3.871746 2.148509 3.406425 1.084908 2.155608 31 32 33 34 35 31 C 0.000000 32 H 9.786075 0.000000 33 H 8.302466 3.269924 0.000000 34 H 9.937575 2.607894 1.781051 0.000000 35 H 8.238954 3.058901 4.231615 4.727255 0.000000 36 H 9.973960 2.502296 4.707781 4.531778 1.776983 37 H 9.043452 2.480498 4.849410 4.872998 1.774874 38 H 8.666301 4.031617 2.576001 3.457049 3.462726 39 H 10.507118 4.290940 4.522608 4.588529 3.514756 40 H 13.922595 4.492892 6.144047 4.650464 6.467554 41 H 12.990155 5.778969 6.599614 6.129384 5.550883 42 H 11.779378 4.885498 3.598450 2.547988 6.810844 43 H 6.636514 5.149124 4.649650 5.350334 5.912320 44 H 10.981436 6.956386 4.760066 5.184858 7.099871 45 H 4.581505 6.841125 5.911929 7.062770 6.674349 46 H 4.600254 5.557907 4.405700 5.942680 3.805776 47 H 2.671529 8.953391 7.688164 9.097308 8.165983 48 H 2.673887 8.037976 6.623027 8.282045 6.066573 36 37 38 39 40 36 H 0.000000 37 H 1.773582 0.000000 38 H 3.969664 4.804736 0.000000 39 H 3.118171 4.670090 2.432358 0.000000 40 H 4.977658 6.169032 6.054526 4.949560 0.000000 41 H 4.493128 6.262736 4.787557 2.503785 4.296846 42 H 6.390164 7.160942 4.508423 5.347946 4.604159 43 H 6.817048 5.601254 6.642744 8.325677 9.336485 44 H 7.238823 8.323603 3.674285 4.678564 7.084068 45 H 7.987623 6.718208 7.449213 9.299783 11.177789 46 H 5.511978 4.933228 4.312671 5.976735 9.459301 47 H 9.717405 8.516801 8.798544 10.733997 13.276838 48 H 7.828208 7.209816 6.383658 8.044755 11.889721 41 42 43 44 45 41 H 0.000000 42 H 6.216127 0.000000 43 H 10.467258 7.585147 0.000000 44 H 5.802071 4.162224 9.279752 0.000000 45 H 11.648130 9.216686 2.267000 10.098575 0.000000 46 H 8.453436 7.915332 4.784094 7.358535 4.293678 47 H 13.191764 11.096528 4.714171 11.250789 2.456484 48 H 10.495500 10.065919 6.340644 8.890902 4.956857 46 47 48 46 H 0.000000 47 H 4.956681 0.000000 48 H 2.484918 4.300610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757726 0.0628116 0.0598202 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08949 -24.82068 -24.80756 -19.23060 -14.50879 Alpha occ. eigenvalues -- -14.44351 -14.41373 -14.40405 -14.40166 -10.34375 Alpha occ. eigenvalues -- -10.33925 -10.32823 -10.31941 -10.31499 -10.29797 Alpha occ. eigenvalues -- -10.29589 -10.29245 -10.28807 -10.28455 -10.28010 Alpha occ. eigenvalues -- -10.27502 -10.27200 -10.26758 -10.26568 -10.26515 Alpha occ. eigenvalues -- -10.26158 -10.26158 -10.26076 -10.25517 -10.25482 Alpha occ. eigenvalues -- -10.22974 -8.05813 -5.99506 -5.99149 -5.98885 Alpha occ. eigenvalues -- -1.27733 -1.26860 -1.13358 -1.07112 -1.01280 Alpha occ. eigenvalues -- -0.94957 -0.93590 -0.91088 -0.90710 -0.88655 Alpha occ. eigenvalues -- -0.85648 -0.84005 -0.82684 -0.80099 -0.79387 Alpha occ. eigenvalues -- -0.79238 -0.77438 -0.75608 -0.69936 -0.68196 Alpha occ. eigenvalues -- -0.66521 -0.66426 -0.66307 -0.65012 -0.63146 Alpha occ. eigenvalues -- -0.62486 -0.61271 -0.59089 -0.58043 -0.57069 Alpha occ. eigenvalues -- -0.56506 -0.56020 -0.54343 -0.53925 -0.52084 Alpha occ. eigenvalues -- -0.51729 -0.50836 -0.49977 -0.49496 -0.48954 Alpha occ. eigenvalues -- -0.48520 -0.47815 -0.47071 -0.46725 -0.46165 Alpha occ. eigenvalues -- -0.45773 -0.45429 -0.45170 -0.44845 -0.44342 Alpha occ. eigenvalues -- -0.43292 -0.42153 -0.41829 -0.41035 -0.40695 Alpha occ. eigenvalues -- -0.39479 -0.39072 -0.38757 -0.38119 -0.37984 Alpha occ. eigenvalues -- -0.37722 -0.37706 -0.37272 -0.36612 -0.36303 Alpha occ. eigenvalues -- -0.34468 -0.34186 -0.31997 -0.31492 -0.30838 Alpha occ. eigenvalues -- -0.30563 -0.29814 -0.29168 -0.28796 -0.28481 Alpha occ. eigenvalues -- -0.27967 -0.26469 -0.24302 Alpha virt. eigenvalues -- -0.06338 -0.03051 -0.01668 -0.01310 -0.00589 Alpha virt. eigenvalues -- -0.00054 0.01111 0.04048 0.04268 0.04715 Alpha virt. eigenvalues -- 0.08107 0.08619 0.09986 0.10857 0.11358 Alpha virt. eigenvalues -- 0.12224 0.12715 0.12986 0.13836 0.14668 Alpha virt. eigenvalues -- 0.14769 0.15170 0.15487 0.15713 0.16912 Alpha virt. eigenvalues -- 0.17264 0.17514 0.17810 0.18576 0.18791 Alpha virt. eigenvalues -- 0.19118 0.19958 0.20297 0.21124 0.21443 Alpha virt. eigenvalues -- 0.21915 0.22217 0.22860 0.23847 0.24538 Alpha virt. eigenvalues -- 0.25207 0.25550 0.26187 0.27123 0.27888 Alpha virt. eigenvalues -- 0.29263 0.30218 0.30457 0.31154 0.32403 Alpha virt. eigenvalues -- 0.33427 0.33765 0.34658 0.35654 0.36924 Alpha virt. eigenvalues -- 0.37762 0.38429 0.39032 0.40414 0.41371 Alpha virt. eigenvalues -- 0.43772 0.44119 0.45177 0.45450 0.48502 Alpha virt. eigenvalues -- 0.49177 0.50393 0.50971 0.51362 0.52154 Alpha virt. eigenvalues -- 0.52468 0.52975 0.53234 0.53972 0.54597 Alpha virt. eigenvalues -- 0.54678 0.55037 0.55286 0.55501 0.56899 Alpha virt. eigenvalues -- 0.57492 0.57879 0.58119 0.58699 0.58926 Alpha virt. eigenvalues -- 0.59207 0.59688 0.59902 0.60400 0.61162 Alpha virt. eigenvalues -- 0.61342 0.61639 0.62374 0.62777 0.63334 Alpha virt. eigenvalues -- 0.64417 0.65203 0.65722 0.66172 0.66345 Alpha virt. eigenvalues -- 0.66682 0.67078 0.67208 0.67618 0.68287 Alpha virt. eigenvalues -- 0.69107 0.70571 0.71776 0.72067 0.73103 Alpha virt. eigenvalues -- 0.73933 0.74169 0.75132 0.75338 0.76193 Alpha virt. eigenvalues -- 0.77350 0.77840 0.78780 0.78992 0.79471 Alpha virt. eigenvalues -- 0.79715 0.80261 0.80496 0.81134 0.81623 Alpha virt. eigenvalues -- 0.82495 0.82905 0.83116 0.83432 0.83982 Alpha virt. eigenvalues -- 0.84393 0.85048 0.85811 0.86339 0.86763 Alpha virt. eigenvalues -- 0.87570 0.88129 0.88414 0.88846 0.89213 Alpha virt. eigenvalues -- 0.89463 0.90248 0.90729 0.91161 0.91899 Alpha virt. eigenvalues -- 0.93057 0.94210 0.94628 0.95473 0.95928 Alpha virt. eigenvalues -- 0.96072 0.96595 0.98130 0.98667 0.99292 Alpha virt. eigenvalues -- 0.99971 1.00377 1.00946 1.02367 1.03114 Alpha virt. eigenvalues -- 1.04335 1.05558 1.05906 1.07876 1.09705 Alpha virt. eigenvalues -- 1.11094 1.12588 1.13434 1.14157 1.14618 Alpha virt. eigenvalues -- 1.15774 1.16237 1.17221 1.17678 1.18467 Alpha virt. eigenvalues -- 1.19167 1.19782 1.21686 1.22480 1.22630 Alpha virt. eigenvalues -- 1.23384 1.23774 1.25719 1.26166 1.28193 Alpha virt. eigenvalues -- 1.28739 1.29074 1.30488 1.31356 1.32111 Alpha virt. eigenvalues -- 1.33197 1.33573 1.34686 1.35475 1.36370 Alpha virt. eigenvalues -- 1.37132 1.37542 1.37788 1.38173 1.38437 Alpha virt. eigenvalues -- 1.38768 1.39387 1.39942 1.40557 1.41935 Alpha virt. eigenvalues -- 1.43405 1.43633 1.44077 1.45037 1.45775 Alpha virt. eigenvalues -- 1.47133 1.47985 1.49090 1.49984 1.50538 Alpha virt. eigenvalues -- 1.52095 1.52277 1.53332 1.54014 1.55526 Alpha virt. eigenvalues -- 1.57512 1.58950 1.60388 1.63152 1.63693 Alpha virt. eigenvalues -- 1.65200 1.66088 1.68397 1.69396 1.71052 Alpha virt. eigenvalues -- 1.72380 1.73935 1.75372 1.75998 1.76034 Alpha virt. eigenvalues -- 1.76925 1.77438 1.78149 1.78772 1.80317 Alpha virt. eigenvalues -- 1.80851 1.80980 1.81525 1.82055 1.82392 Alpha virt. eigenvalues -- 1.82513 1.83576 1.85338 1.86104 1.86692 Alpha virt. eigenvalues -- 1.87660 1.88974 1.89913 1.90443 1.91631 Alpha virt. eigenvalues -- 1.91977 1.92621 1.93174 1.93869 1.94068 Alpha virt. eigenvalues -- 1.94553 1.94676 1.95647 1.96373 1.97165 Alpha virt. eigenvalues -- 1.97541 1.98485 1.98604 1.98899 2.00656 Alpha virt. eigenvalues -- 2.01233 2.01466 2.03603 2.04339 2.05753 Alpha virt. eigenvalues -- 2.05904 2.06813 2.06834 2.07485 2.08998 Alpha virt. eigenvalues -- 2.09157 2.10408 2.11236 2.11882 2.12818 Alpha virt. eigenvalues -- 2.13051 2.13500 2.15028 2.15872 2.16940 Alpha virt. eigenvalues -- 2.18228 2.19064 2.20774 2.22078 2.22865 Alpha virt. 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0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000167 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 0.000005 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 0.477150 -0.000000 0.002484 -0.000009 -0.000002 0.000000 44 H -0.000000 0.504595 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002484 -0.000000 0.550766 -0.000135 -0.004368 0.000015 46 H -0.000009 -0.000000 -0.000135 0.511811 0.000014 -0.004080 47 H -0.000002 0.000000 -0.004368 0.000014 0.525138 -0.000136 48 H 0.000000 0.000000 0.000015 -0.004080 -0.000136 0.523817 Mulliken charges: 1 1 S 0.297877 2 F -0.302742 3 F -0.292763 4 O -0.572561 5 N -0.290849 6 N -0.450902 7 N -0.321999 8 N -0.491757 9 N -0.503177 10 C 0.217483 11 C -0.152476 12 C -0.113412 13 C -0.016639 14 C -0.381626 15 C 0.030780 16 C 0.339192 17 C -0.146325 18 C 0.260301 19 C -0.241020 20 C -0.188671 21 C 0.277183 22 C -0.395699 23 C 0.366513 24 C 0.047629 25 C 0.212830 26 C -0.152121 27 C -0.142206 28 C -0.115657 29 C -0.109546 30 C 0.039553 31 C 0.267983 32 H 0.156200 33 H 0.197138 34 H 0.172936 35 H 0.173703 36 H 0.143623 37 H 0.142522 38 H 0.350909 39 H 0.162735 40 H 0.172405 41 H 0.160985 42 H 0.184193 43 H 0.189385 44 H 0.168495 45 H 0.144621 46 H 0.173367 47 H 0.165245 48 H 0.166361 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.297877 2 F -0.302742 3 F -0.292763 4 O -0.221652 5 N -0.290849 6 N -0.450902 7 N -0.321999 8 N -0.491757 9 N -0.503177 10 C 0.217483 11 C 0.003723 12 C 0.256663 13 C -0.016639 14 C 0.078222 15 C 0.030780 16 C 0.339192 17 C 0.016410 18 C 0.260301 19 C -0.068615 20 C -0.027685 21 C 0.461375 22 C -0.206314 23 C 0.366513 24 C 0.047629 25 C 0.381325 26 C -0.007500 27 C 0.031161 28 C 0.049588 29 C 0.056815 30 C 0.039553 31 C 0.267983 Electronic spatial extent (au): = 17337.2285 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7784 Y= -2.8218 Z= 4.2994 Tot= 7.0200 Quadrupole moment (field-independent basis, Debye-Ang): XX= -243.3601 YY= -189.7437 ZZ= -167.1343 XY= -4.6351 XZ= 23.3671 YZ= -5.5523 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.2807 YY= 10.3357 ZZ= 32.9451 XY= -4.6351 XZ= 23.3671 YZ= -5.5523 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -555.9037 YYY= 15.6055 ZZZ= -43.8757 XYY= 9.3052 XXY= -128.8391 XXZ= 199.3600 XZZ= -27.2860 YZZ= 16.3508 YYZ= -37.6967 XYZ= 22.1631 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24688.3382 YYYY= -2967.7326 ZZZZ= -1948.3525 XXXY= -630.6555 XXXZ= 1493.8157 YYYX= 341.4686 YYYZ= 49.0524 ZZZX= 26.8858 ZZZY= 152.7262 XXYY= -3850.9428 XXZZ= -3347.9910 YYZZ= -813.1747 XXYZ= 83.2401 YYXZ= 51.8396 ZZXY= -39.2407 N-N= 3.097174027692D+03 E-N=-1.039404945489D+04 KE= 1.781229980667D+03 WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Jun 26 07:34:09 2023. Job cpu time: 1 days 16 hours 43 minutes 30.8 seconds. Elapsed time: 0 days 10 hours 11 minutes 40.5 seconds. File lengths (MBytes): RWF= 399 Int= 0 D2E= 0 Chk= 29 Scr= 1